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 3bez_1_D DATA FIRST_RESID 54 DATA SEQUENCE ASRGALLLDI SGVIVDKPDS XXXXXXXXXX XXXXXXXXXQ ENSLFDIVNT DATA SEQUENCE IRQAKDDRNI TGIVXDLKNF AGGDQPSXQY IGKALKEFRD SGKPVYAVGE DATA SEQUENCE NYSQGQYYLA SFANKIWLSP QGVVDLHGFA TNGLYYKSLL DKLKVSTHVF DATA SEQUENCE RVGTYKSAVE PFIRDDXSPA AREADSRWIG ELWQNYLNTV AANRQIPAEQ DATA SEQUENCE VFPGAQGLLE GLTKTGGDTA KYALENKLVD ALASSAEIEK ALTKEFGWSK DATA SEQUENCE TDKNYRAISY YDYALKTPAD TGDSIGVVFA NGAIXDGEET QGNVGGDTTA DATA SEQUENCE AQIRDARLDP KVKAIVLRVN SPGGSVTASE VIRAELAAAR AAGKPVVVSX DATA SEQUENCE GGXAASGGYW ISTPANYIVA NPSTLTGSIG IFGVITTVEN SLDSIGVHTD DATA SEQUENCE GVSTSPLADV SITRALPPEA QLXXQLSIEN GYKRFITLVA DARHSTPEQI DATA SEQUENCE DKIAQGHVWT GQDAKANGLV DSLGDFDDAV AKAAELAKVK QWHLEYYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 54 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.615 177.584 0.052 0.000 1.274 54 A CA 0.000 52.075 52.037 0.064 0.000 0.836 54 A CB 0.000 19.033 19.000 0.055 0.000 0.831 55 S N -0.560 115.167 115.700 0.045 0.000 2.769 55 S HA -0.206 4.264 4.470 -0.000 0.000 0.264 55 S C 0.290 174.923 174.600 0.055 0.000 1.288 55 S CA 1.725 59.948 58.200 0.037 0.000 1.378 55 S CB -1.858 61.359 63.200 0.028 0.000 1.702 55 S HN 1.271 nan 8.310 nan 0.000 0.656 56 R N 2.021 122.566 120.500 0.074 0.000 2.410 56 R HA 0.666 5.005 4.340 -0.000 0.000 0.288 56 R C 0.692 177.059 176.300 0.113 0.000 1.051 56 R CA 0.248 56.407 56.100 0.099 0.000 1.021 56 R CB 1.341 31.709 30.300 0.114 0.000 1.032 56 R HN 0.499 nan 8.270 nan 0.000 0.481 57 G N 0.036 108.900 108.800 0.106 0.000 2.606 57 G HA2 0.534 4.494 3.960 -0.000 0.000 0.300 57 G HA3 0.534 4.494 3.960 -0.000 0.000 0.300 57 G C -1.670 173.194 174.900 -0.060 0.000 1.360 57 G CA -0.631 44.502 45.100 0.054 0.000 0.783 57 G HN 0.657 nan 8.290 nan 0.000 0.484 58 A N -0.761 121.824 122.820 -0.390 0.000 2.322 58 A HA 0.671 4.991 4.320 -0.000 0.000 0.269 58 A C -0.339 177.090 177.584 -0.258 0.000 1.094 58 A CA -0.329 51.333 52.037 -0.625 0.000 0.807 58 A CB 1.061 19.306 19.000 -1.258 0.000 1.047 58 A HN 1.290 nan 8.150 nan 0.000 0.487 59 L N 1.658 122.753 121.223 -0.212 0.000 2.305 59 L HA 0.509 4.848 4.340 -0.000 0.000 0.281 59 L C -0.539 176.235 176.870 -0.160 0.000 1.085 59 L CA -0.285 54.428 54.840 -0.212 0.000 0.813 59 L CB 1.070 42.938 42.059 -0.319 0.000 1.157 59 L HN 0.609 nan 8.230 nan 0.000 0.436 60 L N 6.405 127.571 121.223 -0.096 0.000 2.264 60 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 60 L C -0.729 176.121 176.870 -0.034 0.000 1.039 60 L CA 0.055 54.876 54.840 -0.032 0.000 0.829 60 L CB 0.577 42.638 42.059 0.003 0.000 1.211 60 L HN 0.576 nan 8.230 nan 0.000 0.427 61 L N 5.525 126.698 121.223 -0.083 0.000 2.423 61 L HA 0.212 4.552 4.340 -0.000 0.000 0.249 61 L C 0.086 176.925 176.870 -0.053 0.000 1.276 61 L CA -0.326 54.428 54.840 -0.143 0.000 1.199 61 L CB -0.427 41.480 42.059 -0.253 0.000 1.407 61 L HN 0.655 nan 8.230 nan 0.000 0.410 62 D N 1.122 121.555 120.400 0.055 0.000 3.085 62 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 62 D C 0.566 177.027 176.300 0.268 0.000 1.232 62 D CA -0.475 53.613 54.000 0.147 0.000 0.913 62 D CB 0.077 40.980 40.800 0.172 0.000 1.108 62 D HN 0.068 nan 8.370 nan 0.000 0.468 63 I N 0.630 121.275 120.570 0.124 0.000 2.752 63 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 63 I C 0.689 176.999 176.117 0.322 0.000 1.197 63 I CA 0.345 61.757 61.300 0.188 0.000 1.432 63 I CB 0.152 38.086 38.000 -0.110 0.000 1.359 63 I HN 0.110 nan 8.210 nan 0.000 0.571 64 S N 3.609 119.549 115.700 0.401 0.000 2.605 64 S HA 0.764 5.234 4.470 -0.000 0.000 0.308 64 S C 0.070 174.818 174.600 0.246 0.000 1.113 64 S CA 0.368 58.725 58.200 0.262 0.000 1.049 64 S CB 1.216 64.489 63.200 0.122 0.000 1.001 64 S HN 1.232 nan 8.310 nan 0.000 0.480 65 G N 2.301 111.222 108.800 0.201 0.000 2.416 65 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.203 65 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.203 65 G C -0.519 174.448 174.900 0.112 0.000 1.227 65 G CA -0.268 44.910 45.100 0.129 0.000 1.041 65 G HN 1.783 nan 8.290 nan 0.000 0.546 66 V N -1.558 118.408 119.914 0.086 0.000 2.975 66 V HA 0.859 4.979 4.120 -0.000 0.000 0.318 66 V C 0.419 176.610 176.094 0.162 0.000 1.077 66 V CA -1.418 60.908 62.300 0.043 0.000 1.000 66 V CB 1.743 33.562 31.823 -0.007 0.000 1.066 66 V HN 0.958 nan 8.190 nan 0.000 0.452 67 I N 3.621 124.299 120.570 0.180 0.000 2.331 67 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 67 I C 0.154 176.318 176.117 0.078 0.000 0.998 67 I CA -0.230 61.161 61.300 0.153 0.000 1.267 67 I CB 1.095 39.202 38.000 0.179 0.000 1.386 67 I HN 0.830 nan 8.210 nan 0.000 0.476 68 V N 2.686 122.635 119.914 0.059 0.000 3.102 68 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 68 V C 0.476 176.595 176.094 0.041 0.000 1.135 68 V CA -0.685 61.638 62.300 0.039 0.000 1.022 68 V CB 2.108 33.945 31.823 0.023 0.000 1.056 68 V HN 0.546 nan 8.190 nan 0.000 0.436 69 D N 0.563 120.996 120.400 0.054 0.000 2.144 69 D HA 0.021 4.661 4.640 -0.000 0.000 0.199 69 D C 0.657 176.863 176.300 -0.156 0.000 0.984 69 D CA 1.877 55.950 54.000 0.122 0.000 0.834 69 D CB 0.144 41.056 40.800 0.186 0.000 0.955 69 D HN 0.693 nan 8.370 nan 0.000 0.465 70 K N -0.136 120.126 120.400 -0.231 0.000 2.656 70 K HA 0.271 4.591 4.320 -0.000 0.000 0.253 70 K C -2.988 173.523 176.600 -0.148 0.000 1.002 70 K CA -1.620 54.446 56.287 -0.368 0.000 0.880 70 K CB 2.042 34.181 32.500 -0.602 0.000 1.232 70 K HN -0.257 nan 8.250 nan 0.000 0.456 71 P HA 0.031 nan 4.420 nan 0.000 0.268 71 P C -1.167 176.117 177.300 -0.028 0.000 1.204 71 P CA -0.010 63.076 63.100 -0.022 0.000 0.768 71 P CB 0.526 32.235 31.700 0.014 0.000 0.842 72 D N 2.352 122.746 120.400 -0.009 0.000 2.432 72 D HA 0.134 4.774 4.640 -0.000 0.000 0.265 72 D C -0.185 176.117 176.300 0.003 0.000 1.160 72 D CA -0.100 53.896 54.000 -0.007 0.000 0.911 72 D CB 0.465 41.261 40.800 -0.007 0.000 1.052 72 D HN 0.173 nan 8.370 nan 0.000 0.508 94 E N 2.651 122.904 120.200 0.087 0.000 2.182 94 E HA 0.394 4.744 4.350 -0.000 0.000 0.258 94 E C -1.145 175.536 176.600 0.136 0.000 0.879 94 E CA -0.511 55.945 56.400 0.093 0.000 0.754 94 E CB 1.229 30.963 29.700 0.056 0.000 1.162 94 E HN 0.410 nan 8.360 nan 0.000 0.419 95 N N 1.588 120.384 118.700 0.159 0.000 2.405 95 N HA 0.142 4.882 4.740 -0.000 0.000 0.299 95 N C -0.689 174.891 175.510 0.117 0.000 1.075 95 N CA -0.571 52.587 53.050 0.179 0.000 0.884 95 N CB 1.946 40.557 38.487 0.206 0.000 1.194 95 N HN 0.199 nan 8.380 nan 0.000 0.491 96 S N 1.531 117.309 115.700 0.130 0.000 2.481 96 S HA 0.030 4.500 4.470 -0.000 0.000 0.276 96 S C 1.314 175.966 174.600 0.088 0.000 1.247 96 S CA -0.725 57.545 58.200 0.117 0.000 1.053 96 S CB 0.151 63.438 63.200 0.146 0.000 0.925 96 S HN 0.522 nan 8.310 nan 0.000 0.491 97 L N 6.682 127.920 121.223 0.026 0.000 2.081 97 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 97 L C 1.308 178.030 176.870 -0.247 0.000 1.080 97 L CA 2.109 56.845 54.840 -0.174 0.000 0.754 97 L CB -0.902 40.936 42.059 -0.369 0.000 0.893 97 L HN 0.805 nan 8.230 nan 0.000 0.433 98 F N -0.446 119.534 119.950 0.050 0.000 2.219 98 F HA -0.063 4.464 4.527 -0.000 0.000 0.294 98 F C 2.287 178.151 175.800 0.108 0.000 1.086 98 F CA 1.011 59.067 58.000 0.095 0.000 1.330 98 F CB -0.738 38.299 39.000 0.062 0.000 1.047 98 F HN 0.067 nan 8.300 nan 0.000 0.495 99 D N 0.850 121.413 120.400 0.271 0.000 2.133 99 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 99 D C 2.333 178.758 176.300 0.208 0.000 0.997 99 D CA 1.439 55.586 54.000 0.244 0.000 0.840 99 D CB -0.518 40.437 40.800 0.259 0.000 0.947 99 D HN 0.249 nan 8.370 nan 0.000 0.452 100 I N 0.362 120.968 120.570 0.061 0.000 2.113 100 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 100 I C 2.530 178.568 176.117 -0.131 0.000 1.070 100 I CA 0.721 61.931 61.300 -0.150 0.000 1.332 100 I CB -0.280 37.506 38.000 -0.357 0.000 1.044 100 I HN -0.118 nan 8.210 nan 0.000 0.402 101 V N 1.362 121.180 119.914 -0.161 0.000 2.332 101 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 101 V C 2.114 178.175 176.094 -0.055 0.000 1.055 101 V CA 2.043 64.211 62.300 -0.220 0.000 1.038 101 V CB -0.857 30.697 31.823 -0.449 0.000 0.651 101 V HN 0.467 nan 8.190 nan 0.000 0.450 102 N N -0.292 118.452 118.700 0.072 0.000 2.244 102 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 102 N C 1.870 177.466 175.510 0.144 0.000 1.016 102 N CA 1.691 54.825 53.050 0.139 0.000 0.866 102 N CB -0.452 38.161 38.487 0.210 0.000 0.980 102 N HN 0.453 nan 8.380 nan 0.000 0.430 103 T N 1.527 116.171 114.554 0.150 0.000 2.821 103 T HA 0.091 4.441 4.350 -0.000 0.000 0.267 103 T C 2.089 176.822 174.700 0.055 0.000 1.046 103 T CA 0.479 62.690 62.100 0.186 0.000 1.139 103 T CB -0.009 69.016 68.868 0.261 0.000 0.871 103 T HN 0.167 nan 8.240 nan 0.000 0.454 104 I N 0.686 121.240 120.570 -0.027 0.000 2.252 104 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 104 I C 2.716 178.892 176.117 0.098 0.000 1.102 104 I CA 1.201 62.461 61.300 -0.067 0.000 1.385 104 I CB -0.281 37.613 38.000 -0.176 0.000 1.064 104 I HN 0.115 nan 8.210 nan 0.000 0.414 105 R N 0.345 120.892 120.500 0.078 0.000 2.070 105 R HA -0.231 4.109 4.340 -0.000 0.000 0.233 105 R C 2.332 178.711 176.300 0.133 0.000 1.137 105 R CA 1.619 57.782 56.100 0.104 0.000 0.945 105 R CB -0.489 29.858 30.300 0.079 0.000 0.845 105 R HN 0.396 nan 8.270 nan 0.000 0.430 106 Q N 0.393 120.289 119.800 0.160 0.000 2.045 106 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 106 Q C 2.120 178.256 176.000 0.226 0.000 0.991 106 Q CA 2.052 57.979 55.803 0.206 0.000 0.851 106 Q CB -0.171 28.748 28.738 0.303 0.000 0.911 106 Q HN 0.425 nan 8.270 nan 0.000 0.418 107 A N 1.018 123.958 122.820 0.200 0.000 1.940 107 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 107 A C 1.998 179.746 177.584 0.272 0.000 1.176 107 A CA 1.793 53.935 52.037 0.176 0.000 0.631 107 A CB -0.665 18.334 19.000 -0.003 0.000 0.814 107 A HN 0.436 nan 8.150 nan 0.000 0.446 108 K N -0.299 120.261 120.400 0.268 0.000 2.044 108 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 108 K C 0.474 177.033 176.600 -0.069 0.000 1.049 108 K CA 1.919 58.189 56.287 -0.029 0.000 0.927 108 K CB -0.214 32.291 32.500 0.008 0.000 0.713 108 K HN 0.459 nan 8.250 nan 0.000 0.443 109 D N 0.638 121.053 120.400 0.026 0.000 2.328 109 D HA -0.030 4.609 4.640 -0.000 0.000 0.221 109 D C -0.348 175.983 176.300 0.051 0.000 1.072 109 D CA 0.259 54.272 54.000 0.021 0.000 0.850 109 D CB 0.141 40.961 40.800 0.032 0.000 0.922 109 D HN 0.192 nan 8.370 nan 0.000 0.516 110 D N 1.658 122.113 120.400 0.091 0.000 2.380 110 D HA -0.001 4.639 4.640 -0.000 0.000 0.230 110 D C 1.623 177.977 176.300 0.090 0.000 1.154 110 D CA -0.406 53.666 54.000 0.120 0.000 0.859 110 D CB 0.790 41.725 40.800 0.225 0.000 1.045 110 D HN 0.005 nan 8.370 nan 0.000 0.495 111 R N 3.594 124.133 120.500 0.065 0.000 2.261 111 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 111 R C -0.070 176.278 176.300 0.079 0.000 1.141 111 R CA 1.041 57.175 56.100 0.056 0.000 1.001 111 R CB -0.074 30.250 30.300 0.042 0.000 0.866 111 R HN 0.228 nan 8.270 nan 0.000 0.468 112 N N 0.254 119.015 118.700 0.101 0.000 2.353 112 N HA 0.090 4.830 4.740 -0.000 0.000 0.185 112 N C -0.276 175.314 175.510 0.133 0.000 1.098 112 N CA 0.309 53.426 53.050 0.112 0.000 0.872 112 N CB 0.444 38.998 38.487 0.110 0.000 0.970 112 N HN 0.139 nan 8.380 nan 0.000 0.467 113 I N 1.473 122.132 120.570 0.147 0.000 2.328 113 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 113 I C 1.252 177.487 176.117 0.196 0.000 1.012 113 I CA -0.014 61.379 61.300 0.154 0.000 1.195 113 I CB 0.882 38.969 38.000 0.146 0.000 1.350 113 I HN -0.063 nan 8.210 nan 0.000 0.464 114 T N 1.584 116.284 114.554 0.243 0.000 3.107 114 T HA 0.466 4.816 4.350 -0.000 0.000 0.249 114 T C 0.759 175.737 174.700 0.462 0.000 1.096 114 T CA 0.075 62.360 62.100 0.309 0.000 1.012 114 T CB 0.438 69.516 68.868 0.351 0.000 0.977 114 T HN 0.753 nan 8.240 nan 0.000 0.527 115 G N 0.206 109.321 108.800 0.526 0.000 2.342 115 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 115 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 115 G C -2.179 172.870 174.900 0.248 0.000 1.313 115 G CA -1.053 44.406 45.100 0.598 0.000 0.830 115 G HN 0.283 nan 8.290 nan 0.000 0.506 116 I N -0.120 120.501 120.570 0.086 0.000 2.569 116 I HA 0.648 4.818 4.170 -0.000 0.000 0.296 116 I C -0.127 176.019 176.117 0.048 0.000 1.028 116 I CA -0.984 60.222 61.300 -0.156 0.000 1.082 116 I CB 2.287 39.978 38.000 -0.515 0.000 1.264 116 I HN 0.355 nan 8.210 nan 0.000 0.429 120 L N 4.419 125.722 121.223 0.133 0.000 3.218 120 L HA 0.209 4.549 4.340 -0.000 0.000 0.279 120 L C 2.040 179.032 176.870 0.203 0.000 1.287 120 L CA -0.331 54.619 54.840 0.184 0.000 1.024 120 L CB 0.336 42.537 42.059 0.236 0.000 1.409 120 L HN 0.321 nan 8.230 nan 0.000 0.580 121 K N -0.979 119.494 120.400 0.123 0.000 2.148 121 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 121 K C 0.754 177.421 176.600 0.113 0.000 1.050 121 K CA 1.488 57.826 56.287 0.086 0.000 0.942 121 K CB -0.103 32.422 32.500 0.043 0.000 0.724 121 K HN 0.275 nan 8.250 nan 0.000 0.446 122 N N 0.032 118.816 118.700 0.140 0.000 2.321 122 N HA 0.120 4.860 4.740 -0.000 0.000 0.242 122 N C -1.326 174.305 175.510 0.201 0.000 1.141 122 N CA -0.541 52.588 53.050 0.132 0.000 0.864 122 N CB 0.273 38.821 38.487 0.102 0.000 1.100 122 N HN 0.098 nan 8.380 nan 0.000 0.510 123 F N 1.276 121.276 119.950 0.085 0.000 2.411 123 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 123 F C 0.792 176.649 175.800 0.095 0.000 1.117 123 F CA -1.063 56.992 58.000 0.093 0.000 1.139 123 F CB 0.915 39.976 39.000 0.102 0.000 1.120 123 F HN -0.033 nan 8.300 nan 0.000 0.493 124 A N 4.375 126.882 122.820 -0.522 0.000 2.308 124 A HA 0.616 4.936 4.320 -0.000 0.000 0.217 124 A C 0.942 178.186 177.584 -0.568 0.000 1.216 124 A CA 0.440 52.237 52.037 -0.400 0.000 0.864 124 A CB -1.099 17.793 19.000 -0.180 0.000 0.902 124 A HN 1.695 nan 8.150 nan 0.000 0.499 125 G N -2.598 105.446 108.800 -1.260 0.000 2.541 125 G HA2 0.493 4.453 3.960 -0.000 0.000 0.686 125 G HA3 0.493 4.453 3.960 -0.000 0.000 0.686 125 G C -0.152 174.558 174.900 -0.317 0.000 1.286 125 G CA -0.431 44.239 45.100 -0.715 0.000 0.894 125 G HN 1.750 nan 8.290 nan 0.000 0.575 126 G N -0.739 108.051 108.800 -0.017 0.000 2.646 126 G HA2 0.780 4.740 3.960 -0.000 0.000 0.291 126 G HA3 0.780 4.740 3.960 -0.000 0.000 0.291 126 G C -0.649 174.268 174.900 0.028 0.000 1.445 126 G CA 0.622 45.760 45.100 0.064 0.000 0.814 126 G HN 1.551 nan 8.290 nan 0.000 0.495 127 D N -0.880 119.526 120.400 0.009 0.000 2.371 127 D HA 0.191 4.831 4.640 -0.000 0.000 0.242 127 D C 1.359 177.643 176.300 -0.026 0.000 1.218 127 D CA -0.332 53.657 54.000 -0.018 0.000 0.945 127 D CB 1.112 41.903 40.800 -0.016 0.000 1.137 127 D HN 0.500 nan 8.370 nan 0.000 0.464 128 Q N 0.081 119.859 119.800 -0.037 0.000 2.050 128 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 128 Q C -0.839 175.150 176.000 -0.018 0.000 0.980 128 Q CA 1.346 57.107 55.803 -0.070 0.000 0.840 128 Q CB -0.884 27.880 28.738 0.042 0.000 0.898 128 Q HN 0.446 nan 8.270 nan 0.000 0.424 129 P HA -0.087 nan 4.420 nan 0.000 0.216 129 P C -0.049 177.294 177.300 0.072 0.000 1.150 129 P CA 1.176 64.318 63.100 0.070 0.000 0.837 129 P CB 0.074 31.807 31.700 0.055 0.000 0.786 133 Y N 2.079 122.357 120.300 -0.037 0.000 2.145 133 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 133 Y C 1.780 177.588 175.900 -0.153 0.000 1.145 133 Y CA 2.243 60.300 58.100 -0.073 0.000 1.148 133 Y CB -0.193 38.219 38.460 -0.080 0.000 0.981 133 Y HN 0.223 nan 8.280 nan 0.000 0.507 134 I N -0.421 120.002 120.570 -0.245 0.000 2.208 134 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 134 I C 2.632 178.453 176.117 -0.494 0.000 1.097 134 I CA 1.473 62.547 61.300 -0.377 0.000 1.363 134 I CB -1.212 36.612 38.000 -0.292 0.000 1.051 134 I HN 0.365 nan 8.210 nan 0.000 0.413 135 G N 1.032 109.423 108.800 -0.682 0.000 2.442 135 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 135 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 135 G C 1.737 176.196 174.900 -0.736 0.000 1.141 135 G CA 0.909 45.131 45.100 -1.462 0.000 0.763 135 G HN 0.358 nan 8.290 nan 0.000 0.554 136 K N 0.534 120.703 120.400 -0.386 0.000 2.057 136 K HA 0.105 4.424 4.320 -0.000 0.000 0.206 136 K C 2.777 179.266 176.600 -0.185 0.000 1.050 136 K CA 1.184 57.364 56.287 -0.178 0.000 0.935 136 K CB -0.297 32.171 32.500 -0.054 0.000 0.715 136 K HN 0.200 nan 8.250 nan 0.000 0.439 137 A N 1.368 124.019 122.820 -0.281 0.000 1.858 137 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 137 A C 1.987 179.497 177.584 -0.123 0.000 1.190 137 A CA 1.170 53.084 52.037 -0.204 0.000 0.617 137 A CB -0.709 18.127 19.000 -0.273 0.000 0.827 137 A HN 0.295 nan 8.150 nan 0.000 0.443 138 L N -0.067 121.027 121.223 -0.214 0.000 2.034 138 L HA -0.249 4.090 4.340 -0.000 0.000 0.217 138 L C 2.390 179.255 176.870 -0.010 0.000 1.077 138 L CA 2.269 57.013 54.840 -0.160 0.000 0.769 138 L CB -0.796 41.098 42.059 -0.275 0.000 0.890 138 L HN 0.419 nan 8.230 nan 0.000 0.435 139 K N -0.893 119.486 120.400 -0.034 0.000 2.025 139 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 139 K C 1.957 178.583 176.600 0.043 0.000 1.049 139 K CA 1.349 57.658 56.287 0.036 0.000 0.933 139 K CB -0.067 32.463 32.500 0.050 0.000 0.714 139 K HN 0.358 nan 8.250 nan 0.000 0.438 140 E N 0.005 120.221 120.200 0.026 0.000 2.114 140 E HA -0.246 4.103 4.350 -0.000 0.000 0.199 140 E C 1.744 178.369 176.600 0.041 0.000 1.008 140 E CA 1.534 57.950 56.400 0.025 0.000 0.810 140 E CB -0.203 29.508 29.700 0.018 0.000 0.739 140 E HN 0.223 nan 8.360 nan 0.000 0.456 141 F N 1.435 121.348 119.950 -0.062 0.000 2.046 141 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 141 F C 2.375 178.146 175.800 -0.049 0.000 1.123 141 F CA 1.733 59.699 58.000 -0.058 0.000 1.199 141 F CB -0.019 38.934 39.000 -0.079 0.000 0.972 141 F HN -0.183 nan 8.300 nan 0.000 0.474 142 R N 0.015 120.636 120.500 0.202 0.000 2.103 142 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 142 R C 1.564 177.852 176.300 -0.021 0.000 1.142 142 R CA 1.771 57.919 56.100 0.080 0.000 0.960 142 R CB -0.674 29.665 30.300 0.065 0.000 0.858 142 R HN 0.293 nan 8.270 nan 0.000 0.439 143 D N -0.432 119.955 120.400 -0.021 0.000 2.392 143 D HA -0.067 4.573 4.640 -0.000 0.000 0.228 143 D C 1.261 177.521 176.300 -0.066 0.000 1.003 143 D CA 0.947 54.926 54.000 -0.035 0.000 0.917 143 D CB 0.091 40.880 40.800 -0.017 0.000 0.890 143 D HN 0.249 nan 8.370 nan 0.000 0.532 144 S N -1.741 113.887 115.700 -0.120 0.000 2.557 144 S HA 0.356 4.826 4.470 -0.000 0.000 0.223 144 S C 1.652 176.164 174.600 -0.146 0.000 0.969 144 S CA 0.294 58.408 58.200 -0.144 0.000 0.927 144 S CB 0.600 63.671 63.200 -0.215 0.000 0.806 144 S HN 0.214 nan 8.310 nan 0.000 0.489 145 G N 1.341 110.066 108.800 -0.123 0.000 2.175 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 145 G C -0.132 174.713 174.900 -0.093 0.000 0.982 145 G CA -0.054 44.991 45.100 -0.091 0.000 0.641 145 G HN 0.581 nan 8.290 nan 0.000 0.527 146 K N 1.816 122.115 120.400 -0.167 0.000 2.249 146 K HA 0.455 4.775 4.320 -0.000 0.000 0.280 146 K C -2.259 174.380 176.600 0.065 0.000 1.033 146 K CA -1.518 54.725 56.287 -0.072 0.000 0.946 146 K CB 1.688 34.025 32.500 -0.273 0.000 1.005 146 K HN 0.163 nan 8.250 nan 0.000 0.469 147 P HA 0.152 nan 4.420 nan 0.000 0.276 147 P C -0.728 176.488 177.300 -0.141 0.000 1.244 147 P CA -0.473 62.540 63.100 -0.145 0.000 0.801 147 P CB 0.946 32.443 31.700 -0.339 0.000 1.006 148 V N 2.685 122.404 119.914 -0.324 0.000 2.525 148 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 148 V C -0.911 175.002 176.094 -0.302 0.000 1.034 148 V CA -0.402 61.757 62.300 -0.235 0.000 0.863 148 V CB 1.037 32.800 31.823 -0.099 0.000 0.999 148 V HN 0.392 nan 8.190 nan 0.000 0.423 149 Y N 2.534 122.942 120.300 0.179 0.000 2.393 149 Y HA 0.794 5.343 4.550 -0.000 0.000 0.341 149 Y C 0.392 176.432 175.900 0.234 0.000 0.988 149 Y CA -0.898 57.364 58.100 0.270 0.000 1.078 149 Y CB 2.083 40.807 38.460 0.440 0.000 1.203 149 Y HN 0.672 nan 8.280 nan 0.000 0.453 150 A N 2.821 125.900 122.820 0.432 0.000 2.303 150 A HA 0.780 5.100 4.320 -0.000 0.000 0.320 150 A C -0.891 177.021 177.584 0.546 0.000 1.192 150 A CA -0.681 51.584 52.037 0.381 0.000 0.821 150 A CB 0.432 19.578 19.000 0.243 0.000 1.188 150 A HN 0.797 nan 8.150 nan 0.000 0.492 151 V N 0.420 120.599 119.914 0.443 0.000 2.769 151 V HA 1.056 5.176 4.120 -0.000 0.000 0.312 151 V C -0.004 176.227 176.094 0.227 0.000 1.061 151 V CA 0.193 62.716 62.300 0.371 0.000 0.931 151 V CB 1.341 33.242 31.823 0.129 0.000 1.010 151 V HN 2.020 nan 8.190 nan 0.000 0.433 152 G N 2.524 111.392 108.800 0.113 0.000 2.387 152 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 152 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 152 G C -0.348 174.492 174.900 -0.100 0.000 1.509 152 G CA -0.040 44.977 45.100 -0.139 0.000 0.806 152 G HN 0.655 nan 8.290 nan 0.000 0.546 153 E N -0.068 120.080 120.200 -0.085 0.000 2.112 153 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 153 E C 0.627 177.216 176.600 -0.017 0.000 0.979 153 E CA 0.900 57.294 56.400 -0.009 0.000 0.814 153 E CB 0.186 29.889 29.700 0.005 0.000 0.762 153 E HN 0.443 nan 8.360 nan 0.000 0.460 154 N N -0.705 117.919 118.700 -0.127 0.000 2.697 154 N HA 0.323 5.063 4.740 -0.000 0.000 0.272 154 N C -1.286 174.044 175.510 -0.300 0.000 1.381 154 N CA -0.495 52.516 53.050 -0.065 0.000 0.797 154 N CB 1.560 40.066 38.487 0.032 0.000 1.523 154 N HN -0.113 nan 8.380 nan 0.000 0.518 155 Y N 0.184 120.609 120.300 0.209 0.000 2.354 155 Y HA 0.212 4.761 4.550 -0.000 0.000 0.330 155 Y C 0.638 176.686 175.900 0.247 0.000 1.011 155 Y CA -0.773 57.486 58.100 0.265 0.000 1.099 155 Y CB 1.569 40.249 38.460 0.367 0.000 1.179 155 Y HN 0.482 nan 8.280 nan 0.000 0.442 156 S N 1.514 117.431 115.700 0.361 0.000 2.589 156 S HA 0.024 4.494 4.470 -0.000 0.000 0.265 156 S C 1.209 176.046 174.600 0.396 0.000 1.342 156 S CA -0.296 58.097 58.200 0.321 0.000 1.005 156 S CB 1.358 64.710 63.200 0.254 0.000 0.909 156 S HN 0.918 nan 8.310 nan 0.000 0.555 157 Q N 1.528 121.526 119.800 0.330 0.000 2.112 157 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 157 Q C 2.092 178.380 176.000 0.481 0.000 0.987 157 Q CA 2.011 58.001 55.803 0.311 0.000 0.858 157 Q CB -1.068 27.672 28.738 0.004 0.000 0.905 157 Q HN 1.003 nan 8.270 nan 0.000 0.420 158 G N -0.422 108.613 108.800 0.391 0.000 2.421 158 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 158 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 158 G C 1.112 176.345 174.900 0.555 0.000 1.143 158 G CA 0.547 45.901 45.100 0.423 0.000 0.784 158 G HN 0.372 nan 8.290 nan 0.000 0.541 159 Q N -1.102 119.020 119.800 0.535 0.000 2.123 159 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 159 Q C 2.158 178.502 176.000 0.573 0.000 0.966 159 Q CA 0.945 57.121 55.803 0.621 0.000 0.845 159 Q CB -0.228 28.866 28.738 0.593 0.000 0.907 159 Q HN 0.601 nan 8.270 nan 0.000 0.439 160 Y N 0.012 120.573 120.300 0.434 0.000 2.200 160 Y HA -0.309 4.241 4.550 -0.000 0.000 0.290 160 Y C 2.033 178.038 175.900 0.176 0.000 1.137 160 Y CA 1.321 59.552 58.100 0.218 0.000 1.163 160 Y CB -0.328 38.253 38.460 0.201 0.000 0.988 160 Y HN 0.126 nan 8.280 nan 0.000 0.518 161 Y N 0.419 120.865 120.300 0.243 0.000 2.002 161 Y HA -0.402 4.147 4.550 -0.000 0.000 0.268 161 Y C 2.306 178.236 175.900 0.050 0.000 1.177 161 Y CA 2.520 60.640 58.100 0.033 0.000 1.111 161 Y CB -0.827 37.780 38.460 0.246 0.000 0.952 161 Y HN 0.164 nan 8.280 nan 0.000 0.491 162 L N -0.722 120.770 121.223 0.449 0.000 2.083 162 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 162 L C 2.732 179.673 176.870 0.118 0.000 1.083 162 L CA 1.044 56.084 54.840 0.333 0.000 0.752 162 L CB -0.941 41.220 42.059 0.170 0.000 0.899 162 L HN 0.438 nan 8.230 nan 0.000 0.433 163 A N 0.198 123.002 122.820 -0.027 0.000 1.940 163 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 163 A C 2.473 179.857 177.584 -0.332 0.000 1.176 163 A CA 2.102 54.038 52.037 -0.167 0.000 0.631 163 A CB -0.733 18.037 19.000 -0.383 0.000 0.814 163 A HN 0.560 nan 8.150 nan 0.000 0.446 164 S N -1.068 114.266 115.700 -0.610 0.000 2.442 164 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 164 S C 1.480 175.754 174.600 -0.544 0.000 1.007 164 S CA 1.247 58.996 58.200 -0.751 0.000 0.965 164 S CB -0.826 61.778 63.200 -0.994 0.000 0.773 164 S HN 0.414 nan 8.310 nan 0.000 0.504 165 F N 2.507 122.254 119.950 -0.337 0.000 2.604 165 F HA 0.398 4.925 4.527 -0.000 0.000 0.298 165 F C 1.732 177.423 175.800 -0.182 0.000 1.131 165 F CA 0.069 57.923 58.000 -0.242 0.000 1.457 165 F CB -0.612 38.262 39.000 -0.210 0.000 1.095 165 F HN 0.269 nan 8.300 nan 0.000 0.574 166 A N 0.437 123.240 122.820 -0.029 0.000 2.366 166 A HA 0.085 4.405 4.320 -0.000 0.000 0.249 166 A C 1.399 178.939 177.584 -0.074 0.000 1.084 166 A CA -0.321 51.693 52.037 -0.037 0.000 0.794 166 A CB 0.169 19.170 19.000 0.002 0.000 1.034 166 A HN 0.277 nan 8.150 nan 0.000 0.491 167 N N -0.090 118.552 118.700 -0.096 0.000 2.244 167 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 167 N C 0.206 175.670 175.510 -0.078 0.000 1.016 167 N CA 1.221 54.209 53.050 -0.103 0.000 0.866 167 N CB 0.080 38.475 38.487 -0.153 0.000 0.980 167 N HN 0.629 nan 8.380 nan 0.000 0.430 168 K N 0.536 120.921 120.400 -0.024 0.000 2.571 168 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 168 K C -1.806 174.805 176.600 0.018 0.000 0.956 168 K CA -0.333 55.924 56.287 -0.051 0.000 0.822 168 K CB 1.383 33.861 32.500 -0.037 0.000 1.286 168 K HN -0.152 nan 8.250 nan 0.000 0.439 169 I N 3.782 124.304 120.570 -0.080 0.000 2.382 169 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 169 I C -0.273 175.884 176.117 0.066 0.000 1.002 169 I CA -0.765 60.575 61.300 0.067 0.000 1.135 169 I CB 1.008 38.991 38.000 -0.029 0.000 1.288 169 I HN 0.362 nan 8.210 nan 0.000 0.448 170 W N 6.849 128.265 121.300 0.194 0.000 2.449 170 W HA 0.607 5.267 4.660 -0.000 0.000 0.331 170 W C -0.621 176.071 176.519 0.287 0.000 1.119 170 W CA -0.603 56.852 57.345 0.183 0.000 1.240 170 W CB 2.030 31.573 29.460 0.137 0.000 1.251 170 W HN 0.238 nan 8.180 nan 0.000 0.576 171 L N 2.127 123.626 121.223 0.460 0.000 2.434 171 L HA 0.386 4.726 4.340 -0.000 0.000 0.260 171 L C 0.149 177.176 176.870 0.262 0.000 0.983 171 L CA -0.287 54.783 54.840 0.384 0.000 0.820 171 L CB 1.865 44.152 42.059 0.380 0.000 1.361 171 L HN 0.360 nan 8.230 nan 0.000 0.410 172 S N 2.570 118.384 115.700 0.189 0.000 2.584 172 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 172 S C -1.995 172.683 174.600 0.129 0.000 1.346 172 S CA -0.467 57.817 58.200 0.139 0.000 1.018 172 S CB 0.642 63.900 63.200 0.096 0.000 0.899 172 S HN 0.667 nan 8.310 nan 0.000 0.542 173 P HA 0.054 nan 4.420 nan 0.000 0.234 173 P C 0.557 177.908 177.300 0.085 0.000 1.167 173 P CA 0.829 63.986 63.100 0.094 0.000 0.763 173 P CB 0.078 31.825 31.700 0.078 0.000 0.835 174 Q N -1.547 118.302 119.800 0.082 0.000 2.118 174 Q HA 0.247 4.587 4.340 -0.000 0.000 0.219 174 Q C 0.968 177.018 176.000 0.084 0.000 0.794 174 Q CA -0.058 55.791 55.803 0.076 0.000 1.035 174 Q CB 0.886 29.659 28.738 0.058 0.000 1.177 174 Q HN 0.116 nan 8.270 nan 0.000 0.478 175 G N 0.551 109.412 108.800 0.102 0.000 2.683 175 G HA2 0.304 4.264 3.960 -0.000 0.000 0.260 175 G HA3 0.304 4.264 3.960 -0.000 0.000 0.260 175 G C -0.618 174.361 174.900 0.133 0.000 1.238 175 G CA -0.134 45.033 45.100 0.112 0.000 0.934 175 G HN 0.081 nan 8.290 nan 0.000 0.534 176 V N -0.776 119.226 119.914 0.147 0.000 2.789 176 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 176 V C -0.689 175.535 176.094 0.217 0.000 1.073 176 V CA -0.739 61.656 62.300 0.159 0.000 0.921 176 V CB 2.249 34.141 31.823 0.115 0.000 1.009 176 V HN 0.548 nan 8.190 nan 0.000 0.426 177 V N 5.147 125.180 119.914 0.199 0.000 2.333 177 V HA 0.367 4.486 4.120 -0.000 0.000 0.274 177 V C -0.222 175.957 176.094 0.141 0.000 1.028 177 V CA -0.383 62.017 62.300 0.167 0.000 0.851 177 V CB 1.225 33.025 31.823 -0.037 0.000 1.000 177 V HN 0.943 nan 8.190 nan 0.000 0.456 178 D N 5.413 125.936 120.400 0.205 0.000 2.500 178 D HA 0.341 4.981 4.640 -0.000 0.000 0.219 178 D C -0.667 175.787 176.300 0.257 0.000 1.137 178 D CA -0.231 53.912 54.000 0.238 0.000 0.946 178 D CB 0.455 41.404 40.800 0.250 0.000 1.022 178 D HN 0.178 nan 8.370 nan 0.000 0.518 179 L N 3.585 124.936 121.223 0.213 0.000 2.295 179 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 179 L C 0.559 177.534 176.870 0.174 0.000 1.035 179 L CA -0.341 54.567 54.840 0.114 0.000 0.806 179 L CB 1.277 43.487 42.059 0.253 0.000 1.214 179 L HN 0.586 nan 8.230 nan 0.000 0.426 180 H N 0.214 119.200 119.070 -0.140 0.000 3.943 180 H HA 0.594 5.150 4.556 -0.000 0.000 0.265 180 H C 0.484 175.452 175.328 -0.600 0.000 1.133 180 H CA -0.117 55.838 56.048 -0.156 0.000 1.188 180 H CB 0.163 29.890 29.762 -0.060 0.000 1.486 180 H HN 0.752 nan 8.280 nan 0.000 0.795 181 G N 0.357 108.302 108.800 -1.425 0.000 2.466 181 G HA2 0.005 3.965 3.960 -0.000 0.000 0.316 181 G HA3 0.005 3.965 3.960 -0.000 0.000 0.316 181 G C -1.466 172.616 174.900 -1.362 0.000 1.270 181 G CA -0.570 43.146 45.100 -2.307 0.000 0.982 181 G HN 0.155 nan 8.290 nan 0.000 0.506 182 F N 0.842 120.131 119.950 -1.102 0.000 2.508 182 F HA 0.877 5.404 4.527 -0.000 0.000 0.325 182 F C 0.800 176.394 175.800 -0.344 0.000 1.090 182 F CA -0.756 56.941 58.000 -0.504 0.000 0.945 182 F CB 1.980 40.814 39.000 -0.277 0.000 1.156 182 F HN 1.238 nan 8.300 nan 0.000 0.463 183 A N 1.297 124.118 122.820 0.001 0.000 2.475 183 A HA 0.708 5.027 4.320 -0.000 0.000 0.301 183 A C -0.925 176.638 177.584 -0.034 0.000 1.059 183 A CA -0.661 51.344 52.037 -0.052 0.000 0.710 183 A CB 1.728 20.699 19.000 -0.049 0.000 1.288 183 A HN 0.590 nan 8.150 nan 0.000 0.408 184 T N 1.942 116.465 114.554 -0.052 0.000 2.794 184 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 184 T C -0.636 174.068 174.700 0.006 0.000 0.987 184 T CA -0.545 61.553 62.100 -0.004 0.000 0.993 184 T CB 0.128 68.989 68.868 -0.011 0.000 0.939 184 T HN 0.671 nan 8.240 nan 0.000 0.449 185 N N 3.272 121.986 118.700 0.023 0.000 2.519 185 N HA 0.492 5.232 4.740 -0.000 0.000 0.286 185 N C -0.674 174.859 175.510 0.037 0.000 1.079 185 N CA -0.490 52.578 53.050 0.030 0.000 0.878 185 N CB 1.664 40.158 38.487 0.011 0.000 1.375 185 N HN 0.733 nan 8.380 nan 0.000 0.514 186 G N 2.480 111.325 108.800 0.075 0.000 2.498 186 G HA2 0.533 4.493 3.960 -0.000 0.000 0.312 186 G HA3 0.533 4.493 3.960 -0.000 0.000 0.312 186 G C -0.510 174.392 174.900 0.003 0.000 1.230 186 G CA -0.639 44.453 45.100 -0.013 0.000 0.968 186 G HN 0.469 nan 8.290 nan 0.000 0.481 187 L N 0.353 121.489 121.223 -0.145 0.000 2.350 187 L HA 0.405 4.744 4.340 -0.000 0.000 0.275 187 L C -0.939 175.646 176.870 -0.475 0.000 1.099 187 L CA -0.576 54.206 54.840 -0.096 0.000 0.808 187 L CB 0.951 43.035 42.059 0.042 0.000 1.149 187 L HN 0.422 nan 8.230 nan 0.000 0.442 188 Y N 1.993 122.123 120.300 -0.284 0.000 2.391 188 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 188 Y C -0.198 175.525 175.900 -0.296 0.000 0.965 188 Y CA -0.815 57.011 58.100 -0.458 0.000 1.067 188 Y CB 1.319 39.621 38.460 -0.262 0.000 1.199 188 Y HN 0.413 nan 8.280 nan 0.000 0.450 189 Y N 0.276 120.562 120.300 -0.024 0.000 2.734 189 Y HA 0.400 4.950 4.550 -0.000 0.000 0.251 189 Y C 1.271 177.150 175.900 -0.034 0.000 1.049 189 Y CA -0.878 57.193 58.100 -0.047 0.000 1.103 189 Y CB 0.061 38.458 38.460 -0.106 0.000 1.201 189 Y HN 0.484 nan 8.280 nan 0.000 0.618 190 K N 0.860 121.319 120.400 0.098 0.000 2.103 190 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 190 K C 1.470 178.116 176.600 0.076 0.000 1.048 190 K CA 1.688 58.028 56.287 0.090 0.000 0.930 190 K CB 0.013 32.543 32.500 0.049 0.000 0.716 190 K HN 0.427 nan 8.250 nan 0.000 0.444 191 S N 1.061 116.800 115.700 0.065 0.000 2.406 191 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 191 S C 1.713 176.340 174.600 0.045 0.000 1.020 191 S CA 0.751 58.977 58.200 0.043 0.000 0.965 191 S CB -0.148 63.070 63.200 0.030 0.000 0.798 191 S HN 0.284 nan 8.310 nan 0.000 0.488 192 L N 2.074 123.336 121.223 0.066 0.000 1.976 192 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 192 L C 1.930 178.814 176.870 0.024 0.000 1.071 192 L CA 1.757 56.619 54.840 0.036 0.000 0.746 192 L CB -0.728 41.345 42.059 0.024 0.000 0.890 192 L HN 0.285 nan 8.230 nan 0.000 0.432 193 L N -0.426 120.827 121.223 0.049 0.000 2.129 193 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 193 L C 2.194 179.080 176.870 0.026 0.000 1.087 193 L CA 1.381 56.245 54.840 0.041 0.000 0.757 193 L CB -1.002 41.111 42.059 0.091 0.000 0.896 193 L HN 0.356 nan 8.230 nan 0.000 0.434 194 D N 0.075 120.492 120.400 0.028 0.000 2.149 194 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 194 D C 2.229 178.533 176.300 0.007 0.000 0.972 194 D CA 0.979 54.987 54.000 0.014 0.000 0.835 194 D CB 0.005 40.812 40.800 0.013 0.000 0.966 194 D HN 0.272 nan 8.370 nan 0.000 0.476 195 K N 0.208 120.612 120.400 0.007 0.000 2.026 195 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 195 K C 1.943 178.541 176.600 -0.004 0.000 1.048 195 K CA 0.638 56.926 56.287 0.001 0.000 0.929 195 K CB -0.104 32.396 32.500 0.001 0.000 0.713 195 K HN 0.154 nan 8.250 nan 0.000 0.439 196 L N 0.541 121.760 121.223 -0.006 0.000 2.599 196 L HA -0.004 4.336 4.340 -0.000 0.000 0.230 196 L C 0.315 177.180 176.870 -0.009 0.000 1.141 196 L CA 0.469 55.302 54.840 -0.012 0.000 0.877 196 L CB -0.118 41.929 42.059 -0.020 0.000 1.009 196 L HN 0.251 nan 8.230 nan 0.000 0.447 197 K N -1.704 118.693 120.400 -0.004 0.000 3.500 197 K HA -0.162 4.158 4.320 -0.000 0.000 0.313 197 K C 0.163 176.761 176.600 -0.004 0.000 1.338 197 K CA 0.276 56.561 56.287 -0.004 0.000 0.963 197 K CB -1.571 30.925 32.500 -0.006 0.000 1.267 197 K HN 0.075 nan 8.250 nan 0.000 0.448 198 V N 1.369 121.283 119.914 -0.001 0.000 2.872 198 V HA 0.028 4.148 4.120 -0.000 0.000 0.307 198 V C 0.786 176.872 176.094 -0.014 0.000 1.072 198 V CA 0.204 62.506 62.300 0.003 0.000 1.148 198 V CB 1.641 33.475 31.823 0.019 0.000 0.954 198 V HN 0.164 nan 8.190 nan 0.000 0.490 199 S N 2.551 118.232 115.700 -0.031 0.000 2.429 199 S HA 0.466 4.936 4.470 -0.000 0.000 0.302 199 S C 0.035 174.523 174.600 -0.187 0.000 1.115 199 S CA -0.491 57.640 58.200 -0.115 0.000 1.095 199 S CB 1.024 64.172 63.200 -0.086 0.000 0.987 199 S HN 0.868 nan 8.310 nan 0.000 0.474 200 T N 4.280 118.680 114.554 -0.256 0.000 2.794 200 T HA 0.412 4.762 4.350 -0.000 0.000 0.280 200 T C -0.736 173.684 174.700 -0.465 0.000 0.987 200 T CA -0.601 61.365 62.100 -0.223 0.000 0.993 200 T CB 0.519 69.371 68.868 -0.027 0.000 0.939 200 T HN 0.512 nan 8.240 nan 0.000 0.449 201 H N 1.624 120.603 119.070 -0.151 0.000 2.589 201 H HA 0.508 5.064 4.556 -0.000 0.000 0.335 201 H C -1.017 174.008 175.328 -0.506 0.000 1.019 201 H CA -0.465 55.382 56.048 -0.336 0.000 1.213 201 H CB 1.678 31.295 29.762 -0.242 0.000 1.472 201 H HN 0.290 nan 8.280 nan 0.000 0.508 202 V N 5.471 125.073 119.914 -0.520 0.000 2.444 202 V HA 0.269 4.389 4.120 -0.000 0.000 0.294 202 V C -0.746 175.014 176.094 -0.557 0.000 1.022 202 V CA -0.617 61.437 62.300 -0.410 0.000 0.850 202 V CB 0.927 32.637 31.823 -0.189 0.000 0.992 202 V HN 0.464 nan 8.190 nan 0.000 0.426 203 F N 4.534 124.522 119.950 0.063 0.000 2.426 203 F HA 0.802 5.329 4.527 -0.000 0.000 0.348 203 F C 0.218 176.073 175.800 0.093 0.000 1.124 203 F CA -0.581 57.454 58.000 0.059 0.000 1.008 203 F CB 1.558 40.579 39.000 0.036 0.000 1.139 203 F HN 0.369 nan 8.300 nan 0.000 0.452 204 R N 1.885 122.519 120.500 0.224 0.000 2.604 204 R HA 0.787 5.127 4.340 -0.000 0.000 0.270 204 R C -2.446 173.902 176.300 0.081 0.000 1.052 204 R CA -0.652 55.551 56.100 0.172 0.000 0.902 204 R CB 2.154 32.522 30.300 0.114 0.000 1.233 204 R HN 0.478 nan 8.270 nan 0.000 0.455 205 V N 2.545 122.494 119.914 0.058 0.000 2.443 205 V HA 0.844 4.964 4.120 -0.000 0.000 0.293 205 V C -0.155 175.870 176.094 -0.115 0.000 1.021 205 V CA -0.065 62.137 62.300 -0.163 0.000 0.848 205 V CB 1.480 32.990 31.823 -0.522 0.000 0.998 205 V HN 1.004 nan 8.190 nan 0.000 0.424 206 G N 2.594 111.327 108.800 -0.112 0.000 2.588 206 G HA2 0.043 4.003 3.960 -0.000 0.000 0.239 206 G HA3 0.043 4.003 3.960 -0.000 0.000 0.239 206 G C 0.158 175.027 174.900 -0.051 0.000 1.275 206 G CA -0.156 44.941 45.100 -0.005 0.000 1.181 206 G HN 0.627 nan 8.290 nan 0.000 0.595 207 T N 1.254 115.733 114.554 -0.125 0.000 2.685 207 T HA -0.248 4.101 4.350 -0.000 0.000 0.268 207 T C 1.620 176.046 174.700 -0.456 0.000 1.034 207 T CA 2.369 64.263 62.100 -0.343 0.000 1.149 207 T CB -0.170 68.361 68.868 -0.562 0.000 0.860 207 T HN 0.601 nan 8.240 nan 0.000 0.449 208 Y N 0.251 120.517 120.300 -0.056 0.000 2.485 208 Y HA 0.435 4.985 4.550 -0.000 0.000 0.260 208 Y C 0.937 176.768 175.900 -0.114 0.000 1.173 208 Y CA -0.778 57.242 58.100 -0.133 0.000 1.252 208 Y CB 0.153 38.442 38.460 -0.284 0.000 1.123 208 Y HN -0.093 nan 8.280 nan 0.000 0.524 209 K N 1.655 122.070 120.400 0.025 0.000 2.121 209 K HA 0.049 4.369 4.320 -0.000 0.000 0.235 209 K C 1.006 177.546 176.600 -0.101 0.000 1.200 209 K CA 0.092 56.377 56.287 -0.003 0.000 1.115 209 K CB -0.301 32.238 32.500 0.066 0.000 1.474 209 K HN 0.230 nan 8.250 nan 0.000 0.295 210 S N 0.924 116.567 115.700 -0.095 0.000 2.503 210 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 210 S C 1.797 176.310 174.600 -0.146 0.000 0.999 210 S CA 0.223 58.370 58.200 -0.089 0.000 0.914 210 S CB 0.211 63.398 63.200 -0.023 0.000 0.782 210 S HN 0.395 nan 8.310 nan 0.000 0.520 211 A N 1.075 123.747 122.820 -0.246 0.000 2.225 211 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 211 A C 1.948 179.354 177.584 -0.298 0.000 1.164 211 A CA 0.928 52.795 52.037 -0.284 0.000 0.710 211 A CB -0.681 18.115 19.000 -0.339 0.000 0.780 211 A HN 0.449 nan 8.150 nan 0.000 0.473 212 V N -0.432 119.296 119.914 -0.310 0.000 3.406 212 V HA -0.075 4.044 4.120 -0.000 0.000 0.263 212 V C 1.960 178.079 176.094 0.042 0.000 1.172 212 V CA 1.257 63.482 62.300 -0.124 0.000 1.140 212 V CB -0.359 31.359 31.823 -0.175 0.000 0.784 212 V HN 0.657 nan 8.190 nan 0.000 0.467 213 E N 0.515 120.692 120.200 -0.038 0.000 2.152 213 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 213 E C -0.646 175.911 176.600 -0.071 0.000 0.983 213 E CA 0.917 57.324 56.400 0.013 0.000 0.818 213 E CB -0.778 28.988 29.700 0.110 0.000 0.758 213 E HN 0.555 nan 8.360 nan 0.000 0.467 214 P HA -0.166 nan 4.420 nan 0.000 0.218 214 P C 0.724 177.609 177.300 -0.692 0.000 1.148 214 P CA 1.179 63.746 63.100 -0.889 0.000 0.822 214 P CB -0.087 30.869 31.700 -1.241 0.000 0.784 215 F N -0.991 118.820 119.950 -0.231 0.000 2.407 215 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 215 F C 1.988 177.774 175.800 -0.023 0.000 1.097 215 F CA 0.879 58.866 58.000 -0.022 0.000 1.422 215 F CB -0.648 38.370 39.000 0.029 0.000 1.067 215 F HN -0.041 nan 8.300 nan 0.000 0.539 216 I N -4.131 116.510 120.570 0.119 0.000 4.526 216 I HA 0.333 4.503 4.170 -0.000 0.000 0.330 216 I C 0.436 176.576 176.117 0.038 0.000 1.323 216 I CA -0.288 61.053 61.300 0.069 0.000 1.218 216 I CB 0.268 38.292 38.000 0.041 0.000 1.233 216 I HN -0.270 nan 8.210 nan 0.000 0.430 217 R N 0.960 121.490 120.500 0.051 0.000 2.939 217 R HA 0.439 4.779 4.340 -0.000 0.000 0.254 217 R C -0.616 175.717 176.300 0.056 0.000 1.123 217 R CA -0.811 55.313 56.100 0.041 0.000 1.020 217 R CB 1.232 31.552 30.300 0.033 0.000 1.206 217 R HN -0.089 nan 8.270 nan 0.000 0.491 218 D N 0.459 120.850 120.400 -0.015 0.000 2.462 218 D HA 0.118 4.757 4.640 -0.000 0.000 0.221 218 D C -0.975 175.214 176.300 -0.184 0.000 1.173 218 D CA 0.505 54.492 54.000 -0.023 0.000 0.831 218 D CB 0.336 41.120 40.800 -0.027 0.000 1.001 218 D HN 0.525 nan 8.370 nan 0.000 0.499 222 P HA -0.076 nan 4.420 nan 0.000 0.216 222 P C 1.787 179.085 177.300 -0.003 0.000 1.153 222 P CA 2.481 65.562 63.100 -0.031 0.000 0.858 222 P CB -0.277 31.407 31.700 -0.026 0.000 0.789 223 A N 0.235 123.033 122.820 -0.037 0.000 1.869 223 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 223 A C 2.403 180.039 177.584 0.087 0.000 1.203 223 A CA 2.822 54.840 52.037 -0.032 0.000 0.638 223 A CB -1.730 17.044 19.000 -0.377 0.000 0.831 223 A HN 0.219 nan 8.150 nan 0.000 0.450 224 A N -0.719 122.102 122.820 0.001 0.000 1.908 224 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 224 A C 2.261 179.858 177.584 0.020 0.000 1.181 224 A CA 2.019 54.074 52.037 0.029 0.000 0.627 224 A CB -0.531 18.475 19.000 0.009 0.000 0.818 224 A HN 0.598 nan 8.150 nan 0.000 0.445 225 R N -0.591 119.905 120.500 -0.006 0.000 2.073 225 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 225 R C 2.092 178.380 176.300 -0.019 0.000 1.134 225 R CA 1.642 57.723 56.100 -0.031 0.000 0.952 225 R CB -0.227 30.047 30.300 -0.044 0.000 0.850 225 R HN 0.479 nan 8.270 nan 0.000 0.433 226 E N 0.448 120.668 120.200 0.033 0.000 2.033 226 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 226 E C 1.919 178.540 176.600 0.034 0.000 1.011 226 E CA 1.605 58.042 56.400 0.062 0.000 0.815 226 E CB -0.540 29.247 29.700 0.144 0.000 0.755 226 E HN 0.477 nan 8.360 nan 0.000 0.451 227 A N 1.902 124.720 122.820 -0.003 0.000 1.851 227 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 227 A C 1.941 179.513 177.584 -0.020 0.000 1.195 227 A CA 2.173 54.108 52.037 -0.170 0.000 0.622 227 A CB -0.675 17.988 19.000 -0.561 0.000 0.831 227 A HN 0.124 nan 8.150 nan 0.000 0.444 228 D N -0.277 120.087 120.400 -0.060 0.000 2.178 228 D HA -0.062 4.577 4.640 -0.000 0.000 0.201 228 D C 2.289 178.190 176.300 -0.665 0.000 0.980 228 D CA 1.401 55.181 54.000 -0.366 0.000 0.842 228 D CB -0.334 40.371 40.800 -0.158 0.000 0.948 228 D HN 0.384 nan 8.370 nan 0.000 0.472 229 S N 0.327 115.849 115.700 -0.297 0.000 2.368 229 S HA -0.189 4.280 4.470 -0.000 0.000 0.225 229 S C 1.894 176.405 174.600 -0.148 0.000 1.030 229 S CA 1.181 59.250 58.200 -0.217 0.000 0.999 229 S CB 0.012 63.156 63.200 -0.093 0.000 0.844 229 S HN 0.212 nan 8.310 nan 0.000 0.459 230 R N 1.420 121.896 120.500 -0.040 0.000 2.080 230 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 230 R C 2.447 178.839 176.300 0.153 0.000 1.137 230 R CA 2.157 58.316 56.100 0.098 0.000 0.943 230 R CB -0.653 29.770 30.300 0.206 0.000 0.846 230 R HN 0.732 nan 8.270 nan 0.000 0.431 231 W N -0.221 121.147 121.300 0.114 0.000 2.418 231 W HA -0.047 4.612 4.660 -0.000 0.000 0.292 231 W C 1.657 178.265 176.519 0.148 0.000 1.213 231 W CA 0.370 57.793 57.345 0.130 0.000 1.283 231 W CB -0.664 28.855 29.460 0.100 0.000 1.119 231 W HN 0.171 nan 8.180 nan 0.000 0.542 232 I N 2.153 122.389 120.570 -0.557 0.000 2.353 232 I HA -0.090 4.079 4.170 -0.000 0.000 0.248 232 I C 2.758 178.912 176.117 0.062 0.000 1.119 232 I CA 1.801 62.891 61.300 -0.349 0.000 1.417 232 I CB -0.746 36.802 38.000 -0.754 0.000 1.078 232 I HN 0.033 nan 8.210 nan 0.000 0.421 233 G N 0.171 108.976 108.800 0.009 0.000 2.469 233 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.219 233 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.219 233 G C 1.556 176.593 174.900 0.227 0.000 1.150 233 G CA 0.667 45.844 45.100 0.129 0.000 0.763 233 G HN 0.322 nan 8.290 nan 0.000 0.561 234 E N -0.122 120.222 120.200 0.240 0.000 2.046 234 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 234 E C 2.685 179.470 176.600 0.308 0.000 0.982 234 E CA 0.458 57.009 56.400 0.253 0.000 0.800 234 E CB -0.249 29.610 29.700 0.265 0.000 0.756 234 E HN 0.308 nan 8.360 nan 0.000 0.449 235 L N 0.306 121.783 121.223 0.423 0.000 2.201 235 L HA -0.116 4.223 4.340 -0.000 0.000 0.212 235 L C 2.109 179.370 176.870 0.652 0.000 1.105 235 L CA 1.182 56.334 54.840 0.522 0.000 0.775 235 L CB -0.635 41.777 42.059 0.589 0.000 0.913 235 L HN 0.321 nan 8.230 nan 0.000 0.440 236 W N -0.022 121.458 121.300 0.300 0.000 2.407 236 W HA -0.247 4.412 4.660 -0.001 0.000 0.305 236 W C 2.404 178.937 176.519 0.024 0.000 1.196 236 W CA 0.871 58.169 57.345 -0.078 0.000 1.311 236 W CB 0.073 29.381 29.460 -0.254 0.000 1.135 236 W HN 0.164 nan 8.180 nan 0.000 0.514 237 Q N 1.203 121.021 119.800 0.029 0.000 2.173 237 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 237 Q C 1.619 177.585 176.000 -0.056 0.000 0.989 237 Q CA 2.510 58.267 55.803 -0.078 0.000 0.872 237 Q CB -1.004 27.764 28.738 0.049 0.000 0.909 237 Q HN 0.484 nan 8.270 nan 0.000 0.420 238 N N -1.677 117.074 118.700 0.084 0.000 2.188 238 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 238 N C 1.382 176.966 175.510 0.123 0.000 1.018 238 N CA 0.846 53.969 53.050 0.122 0.000 0.858 238 N CB -0.241 38.373 38.487 0.212 0.000 0.989 238 N HN 0.271 nan 8.380 nan 0.000 0.426 239 Y N 2.059 122.365 120.300 0.011 0.000 2.070 239 Y HA -0.179 4.370 4.550 -0.000 0.000 0.280 239 Y C 2.053 177.797 175.900 -0.259 0.000 1.148 239 Y CA 1.440 59.541 58.100 0.001 0.000 1.125 239 Y CB -0.400 37.935 38.460 -0.208 0.000 0.975 239 Y HN -0.022 nan 8.280 nan 0.000 0.492 240 L N 0.232 121.230 121.223 -0.375 0.000 1.970 240 L HA -0.326 4.014 4.340 -0.000 0.000 0.212 240 L C 2.023 178.742 176.870 -0.252 0.000 1.071 240 L CA 2.286 56.897 54.840 -0.382 0.000 0.751 240 L CB -0.901 40.869 42.059 -0.481 0.000 0.889 240 L HN 0.380 nan 8.230 nan 0.000 0.432 241 N N -1.273 117.319 118.700 -0.180 0.000 2.205 241 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 241 N C 1.579 176.991 175.510 -0.163 0.000 1.015 241 N CA 1.572 54.544 53.050 -0.129 0.000 0.862 241 N CB -0.096 38.352 38.487 -0.066 0.000 0.986 241 N HN 0.320 nan 8.380 nan 0.000 0.429 242 T N 0.024 114.456 114.554 -0.203 0.000 2.812 242 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 242 T C 2.125 176.523 174.700 -0.502 0.000 1.042 242 T CA 0.618 62.541 62.100 -0.295 0.000 1.140 242 T CB -0.072 68.641 68.868 -0.259 0.000 0.870 242 T HN -0.003 nan 8.240 nan 0.000 0.445 243 V N 1.617 121.205 119.914 -0.543 0.000 2.407 243 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 243 V C 2.859 178.744 176.094 -0.348 0.000 1.041 243 V CA 1.332 63.289 62.300 -0.573 0.000 1.040 243 V CB -1.198 30.336 31.823 -0.481 0.000 0.671 243 V HN 0.484 nan 8.190 nan 0.000 0.455 244 A N 0.642 123.317 122.820 -0.242 0.000 1.870 244 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 244 A C 2.474 179.953 177.584 -0.174 0.000 1.224 244 A CA 2.964 54.903 52.037 -0.164 0.000 0.650 244 A CB -1.211 17.711 19.000 -0.130 0.000 0.836 244 A HN 0.615 nan 8.150 nan 0.000 0.454 245 A N -0.207 122.498 122.820 -0.191 0.000 1.873 245 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 245 A C 1.907 179.364 177.584 -0.212 0.000 1.193 245 A CA 2.217 54.152 52.037 -0.171 0.000 0.629 245 A CB -0.884 18.024 19.000 -0.153 0.000 0.826 245 A HN 0.589 nan 8.150 nan 0.000 0.447 246 N N -0.716 117.783 118.700 -0.335 0.000 2.205 246 N HA -0.120 4.619 4.740 -0.000 0.000 0.186 246 N C 1.651 176.994 175.510 -0.278 0.000 1.015 246 N CA 1.161 53.976 53.050 -0.391 0.000 0.862 246 N CB -0.265 37.798 38.487 -0.707 0.000 0.986 246 N HN 0.347 nan 8.380 nan 0.000 0.429 247 R N 0.113 120.473 120.500 -0.232 0.000 2.254 247 R HA 0.185 4.524 4.340 -0.000 0.000 0.193 247 R C 0.066 176.296 176.300 -0.117 0.000 0.929 247 R CA 0.113 56.117 56.100 -0.159 0.000 1.038 247 R CB 0.099 30.330 30.300 -0.114 0.000 1.009 247 R HN 0.192 nan 8.270 nan 0.000 0.512 248 Q N -0.000 119.731 119.800 -0.115 0.000 2.501 248 Q HA -0.152 4.188 4.340 -0.000 0.000 0.275 248 Q C -0.216 175.740 176.000 -0.073 0.000 1.074 248 Q CA 1.022 56.772 55.803 -0.088 0.000 0.974 248 Q CB -2.579 26.112 28.738 -0.078 0.000 1.307 248 Q HN 0.489 nan 8.270 nan 0.000 0.513 249 I N -4.033 116.493 120.570 -0.074 0.000 2.785 249 I HA 0.721 4.891 4.170 -0.000 0.000 0.302 249 I C -2.393 173.691 176.117 -0.055 0.000 1.069 249 I CA -2.914 58.351 61.300 -0.059 0.000 1.045 249 I CB 1.869 39.834 38.000 -0.057 0.000 1.236 249 I HN -0.330 nan 8.210 nan 0.000 0.429 250 P HA 0.041 nan 4.420 nan 0.000 0.269 250 P C 0.469 177.749 177.300 -0.032 0.000 1.211 250 P CA 0.081 63.159 63.100 -0.036 0.000 0.781 250 P CB 0.750 32.434 31.700 -0.026 0.000 0.877 251 A N 2.378 125.178 122.820 -0.034 0.000 1.933 251 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 251 A C 1.843 179.434 177.584 0.011 0.000 1.175 251 A CA 1.936 53.952 52.037 -0.034 0.000 0.628 251 A CB -1.085 17.884 19.000 -0.051 0.000 0.814 251 A HN 0.747 nan 8.150 nan 0.000 0.444 252 E N -0.428 119.783 120.200 0.018 0.000 2.502 252 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 252 E C 1.720 178.338 176.600 0.031 0.000 1.062 252 E CA 0.800 57.224 56.400 0.041 0.000 0.867 252 E CB -0.172 29.545 29.700 0.028 0.000 0.888 252 E HN 0.761 nan 8.360 nan 0.000 0.510 253 Q N 0.191 120.000 119.800 0.014 0.000 2.384 253 Q HA 0.061 4.401 4.340 -0.000 0.000 0.207 253 Q C 1.475 177.490 176.000 0.024 0.000 0.904 253 Q CA 0.208 56.011 55.803 0.002 0.000 0.933 253 Q CB 0.531 29.250 28.738 -0.032 0.000 1.077 253 Q HN 0.271 nan 8.270 nan 0.000 0.522 254 V N 0.495 120.443 119.914 0.056 0.000 2.591 254 V HA -0.003 4.116 4.120 -0.000 0.000 0.249 254 V C 0.190 176.434 176.094 0.251 0.000 1.053 254 V CA 1.240 63.601 62.300 0.102 0.000 1.068 254 V CB -0.023 31.845 31.823 0.074 0.000 0.689 254 V HN 0.418 nan 8.190 nan 0.000 0.462 255 F N 1.720 121.711 119.950 0.068 0.000 3.152 255 F HA 0.459 4.986 4.527 0.000 0.000 0.367 255 F C -2.526 173.344 175.800 0.117 0.000 1.272 255 F CA -1.890 56.190 58.000 0.133 0.000 1.172 255 F CB 1.716 40.836 39.000 0.199 0.000 1.552 255 F HN -0.081 nan 8.300 nan 0.000 0.616 256 P HA 0.255 nan 4.420 nan 0.000 0.259 256 P C 0.616 177.735 177.300 -0.302 0.000 1.480 256 P CA 0.917 63.920 63.100 -0.163 0.000 0.842 256 P CB -0.129 31.524 31.700 -0.079 0.000 1.513 257 G N 0.547 108.959 108.800 -0.647 0.000 2.855 257 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.352 257 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.352 257 G C 0.908 175.480 174.900 -0.546 0.000 1.415 257 G CA -0.394 44.412 45.100 -0.489 0.000 0.871 257 G HN 0.281 nan 8.290 nan 0.000 0.543 258 A N -0.944 121.737 122.820 -0.231 0.000 1.902 258 A HA -0.036 4.283 4.320 -0.000 0.000 0.217 258 A C 2.440 179.944 177.584 -0.134 0.000 1.181 258 A CA 2.442 54.392 52.037 -0.146 0.000 0.623 258 A CB -0.465 18.513 19.000 -0.036 0.000 0.818 258 A HN 0.844 nan 8.150 nan 0.000 0.443 259 Q N -0.322 119.417 119.800 -0.101 0.000 2.112 259 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 259 Q C 2.138 178.084 176.000 -0.090 0.000 0.987 259 Q CA 1.752 57.509 55.803 -0.077 0.000 0.858 259 Q CB -1.138 27.569 28.738 -0.052 0.000 0.905 259 Q HN 0.645 nan 8.270 nan 0.000 0.420 260 G N 0.987 109.713 108.800 -0.124 0.000 2.402 260 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.216 260 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.216 260 G C 1.435 176.284 174.900 -0.085 0.000 1.162 260 G CA 0.446 45.491 45.100 -0.093 0.000 0.777 260 G HN 0.252 nan 8.290 nan 0.000 0.539 261 L N 0.406 121.518 121.223 -0.185 0.000 2.156 261 L HA 0.229 4.568 4.340 -0.000 0.000 0.208 261 L C 2.498 179.229 176.870 -0.231 0.000 1.095 261 L CA 0.986 55.669 54.840 -0.262 0.000 0.770 261 L CB -0.523 41.361 42.059 -0.290 0.000 0.914 261 L HN 0.195 nan 8.230 nan 0.000 0.439 262 L N -0.815 120.321 121.223 -0.145 0.000 2.056 262 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 262 L C 2.430 179.256 176.870 -0.073 0.000 1.078 262 L CA 1.685 56.462 54.840 -0.105 0.000 0.749 262 L CB -0.165 41.849 42.059 -0.074 0.000 0.901 262 L HN 0.443 nan 8.230 nan 0.000 0.433 263 E N -0.438 119.732 120.200 -0.049 0.000 2.051 263 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 263 E C 2.002 178.615 176.600 0.021 0.000 0.991 263 E CA 1.281 57.674 56.400 -0.012 0.000 0.799 263 E CB -0.237 29.461 29.700 -0.003 0.000 0.748 263 E HN 0.553 nan 8.360 nan 0.000 0.449 264 G N 1.061 109.897 108.800 0.060 0.000 2.446 264 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 264 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 264 G C 1.447 176.426 174.900 0.132 0.000 1.168 264 G CA 0.816 46.045 45.100 0.216 0.000 0.771 264 G HN 0.197 nan 8.290 nan 0.000 0.551 265 L N 1.087 122.268 121.223 -0.069 0.000 2.141 265 L HA 0.027 4.366 4.340 -0.000 0.000 0.209 265 L C 3.122 179.983 176.870 -0.015 0.000 1.094 265 L CA 1.682 56.480 54.840 -0.070 0.000 0.763 265 L CB -1.286 40.676 42.059 -0.163 0.000 0.908 265 L HN 0.180 nan 8.230 nan 0.000 0.437 266 T N -0.534 114.010 114.554 -0.017 0.000 2.665 266 T HA -0.256 4.093 4.350 -0.000 0.000 0.268 266 T C 1.899 176.609 174.700 0.016 0.000 1.035 266 T CA 1.433 63.532 62.100 -0.003 0.000 1.151 266 T CB -0.148 68.716 68.868 -0.007 0.000 0.862 266 T HN 0.291 nan 8.240 nan 0.000 0.438 267 K N 0.161 120.580 120.400 0.032 0.000 2.280 267 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 267 K C 2.056 178.683 176.600 0.044 0.000 1.047 267 K CA 1.048 57.359 56.287 0.039 0.000 0.942 267 K CB -0.103 32.427 32.500 0.050 0.000 0.739 267 K HN 0.168 nan 8.250 nan 0.000 0.457 268 T N -0.908 113.680 114.554 0.056 0.000 3.069 268 T HA 0.141 4.490 4.350 -0.000 0.000 0.252 268 T C 0.744 175.471 174.700 0.044 0.000 1.053 268 T CA 0.615 62.754 62.100 0.065 0.000 0.964 268 T CB 0.320 69.258 68.868 0.116 0.000 1.005 268 T HN 0.487 nan 8.240 nan 0.000 0.532 269 G N 0.964 109.781 108.800 0.028 0.000 2.168 269 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.257 269 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.257 269 G C 0.993 175.902 174.900 0.015 0.000 0.997 269 G CA 0.426 45.537 45.100 0.019 0.000 0.708 269 G HN 1.410 nan 8.290 nan 0.000 0.520 270 G N -1.095 107.713 108.800 0.013 0.000 2.144 270 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 270 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 270 G C -0.029 174.882 174.900 0.018 0.000 0.988 270 G CA 0.787 45.888 45.100 0.003 0.000 0.659 270 G HN 1.215 nan 8.290 nan 0.000 0.522 271 D N 1.515 121.939 120.400 0.040 0.000 2.393 271 D HA 0.406 5.046 4.640 -0.000 0.000 0.232 271 D C 1.990 178.344 176.300 0.090 0.000 1.192 271 D CA 0.565 54.601 54.000 0.060 0.000 0.882 271 D CB 0.726 41.565 40.800 0.064 0.000 1.038 271 D HN 0.292 nan 8.370 nan 0.000 0.499 272 T N 1.298 115.901 114.554 0.081 0.000 2.821 272 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 272 T C 1.827 176.633 174.700 0.176 0.000 1.046 272 T CA 0.954 63.121 62.100 0.111 0.000 1.139 272 T CB -0.044 68.869 68.868 0.075 0.000 0.871 272 T HN 0.276 nan 8.240 nan 0.000 0.454 273 A N 1.935 124.839 122.820 0.139 0.000 1.930 273 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 273 A C 2.384 180.039 177.584 0.117 0.000 1.175 273 A CA 1.767 53.885 52.037 0.136 0.000 0.627 273 A CB -0.702 18.370 19.000 0.119 0.000 0.815 273 A HN 0.592 nan 8.150 nan 0.000 0.443 274 K N -1.493 118.973 120.400 0.109 0.000 2.026 274 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 274 K C 1.927 178.578 176.600 0.085 0.000 1.048 274 K CA 1.838 58.175 56.287 0.083 0.000 0.929 274 K CB -0.450 32.095 32.500 0.074 0.000 0.713 274 K HN 0.521 nan 8.250 nan 0.000 0.439 275 Y N 0.663 120.974 120.300 0.018 0.000 2.165 275 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 275 Y C 1.942 177.847 175.900 0.008 0.000 1.155 275 Y CA 1.832 59.938 58.100 0.010 0.000 1.164 275 Y CB -0.466 37.999 38.460 0.009 0.000 0.978 275 Y HN 0.165 nan 8.280 nan 0.000 0.513 276 A N -0.102 122.769 122.820 0.085 0.000 1.930 276 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 276 A C 2.150 179.686 177.584 -0.081 0.000 1.175 276 A CA 1.685 53.716 52.037 -0.009 0.000 0.627 276 A CB -1.038 18.032 19.000 0.116 0.000 0.815 276 A HN 0.573 nan 8.150 nan 0.000 0.443 277 L N -0.449 120.752 121.223 -0.037 0.000 2.131 277 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 277 L C 2.098 178.920 176.870 -0.080 0.000 1.087 277 L CA 1.948 56.766 54.840 -0.037 0.000 0.767 277 L CB -0.414 41.645 42.059 -0.001 0.000 0.917 277 L HN 0.455 nan 8.230 nan 0.000 0.441 278 E N -0.349 119.787 120.200 -0.107 0.000 2.072 278 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 278 E C 1.120 177.618 176.600 -0.169 0.000 0.985 278 E CA 1.049 57.378 56.400 -0.119 0.000 0.801 278 E CB -0.083 29.562 29.700 -0.093 0.000 0.750 278 E HN 0.565 nan 8.360 nan 0.000 0.452 279 N N 0.783 119.312 118.700 -0.285 0.000 2.434 279 N HA -0.017 4.722 4.740 -0.000 0.000 0.196 279 N C -0.218 175.183 175.510 -0.181 0.000 1.183 279 N CA 0.330 53.214 53.050 -0.277 0.000 0.849 279 N CB 0.472 38.681 38.487 -0.465 0.000 0.992 279 N HN 0.004 nan 8.380 nan 0.000 0.460 280 K N -0.460 119.858 120.400 -0.136 0.000 3.339 280 K HA -0.123 4.197 4.320 -0.000 0.000 0.299 280 K C 0.807 177.375 176.600 -0.053 0.000 1.270 280 K CA 0.172 56.407 56.287 -0.087 0.000 0.875 280 K CB -1.772 30.681 32.500 -0.080 0.000 1.298 280 K HN 0.200 nan 8.250 nan 0.000 0.485 281 L N -0.826 120.364 121.223 -0.055 0.000 2.376 281 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 281 L C 0.744 177.677 176.870 0.105 0.000 1.133 281 L CA 0.513 55.365 54.840 0.021 0.000 0.816 281 L CB 0.085 42.092 42.059 -0.086 0.000 0.933 281 L HN 0.068 nan 8.230 nan 0.000 0.449 282 V N -1.402 118.531 119.914 0.031 0.000 3.178 282 V HA 0.164 4.284 4.120 -0.000 0.000 0.302 282 V C -0.595 175.476 176.094 -0.037 0.000 1.262 282 V CA -0.655 61.666 62.300 0.034 0.000 1.030 282 V CB 2.673 34.549 31.823 0.088 0.000 1.074 282 V HN -0.049 nan 8.190 nan 0.000 0.438 283 D N 1.136 121.479 120.400 -0.095 0.000 2.525 283 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 283 D C 0.324 176.508 176.300 -0.193 0.000 1.000 283 D CA 0.968 54.866 54.000 -0.170 0.000 0.923 283 D CB 1.186 41.832 40.800 -0.257 0.000 1.101 283 D HN 0.623 nan 8.370 nan 0.000 0.493 284 A N 0.654 123.323 122.820 -0.251 0.000 2.413 284 A HA 0.669 4.989 4.320 -0.000 0.000 0.307 284 A C -1.051 176.561 177.584 0.047 0.000 1.087 284 A CA -0.555 51.389 52.037 -0.154 0.000 0.750 284 A CB 1.410 20.219 19.000 -0.318 0.000 1.296 284 A HN 0.054 nan 8.150 nan 0.000 0.423 285 L N 1.267 122.555 121.223 0.108 0.000 2.282 285 L HA 0.730 5.070 4.340 -0.000 0.000 0.288 285 L C 0.250 177.248 176.870 0.214 0.000 1.033 285 L CA -0.244 54.694 54.840 0.165 0.000 0.807 285 L CB 1.353 43.479 42.059 0.111 0.000 1.209 285 L HN 0.913 nan 8.230 nan 0.000 0.423 286 A N 2.017 124.987 122.820 0.251 0.000 2.604 286 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 286 A C -0.413 177.248 177.584 0.128 0.000 1.067 286 A CA -0.475 51.681 52.037 0.199 0.000 0.683 286 A CB 1.911 21.068 19.000 0.262 0.000 1.281 286 A HN 0.642 nan 8.150 nan 0.000 0.407 287 S N 0.370 116.118 115.700 0.080 0.000 2.624 287 S HA 0.350 4.820 4.470 -0.000 0.000 0.263 287 S C 1.447 176.060 174.600 0.020 0.000 1.287 287 S CA 0.645 58.875 58.200 0.051 0.000 0.990 287 S CB 1.195 64.419 63.200 0.041 0.000 0.950 287 S HN 1.880 nan 8.310 nan 0.000 0.561 288 S N 1.833 117.543 115.700 0.016 0.000 2.370 288 S HA -0.119 4.350 4.470 -0.000 0.000 0.226 288 S C 2.115 176.712 174.600 -0.005 0.000 1.033 288 S CA 1.549 59.749 58.200 -0.000 0.000 1.011 288 S CB -1.317 61.894 63.200 0.019 0.000 0.852 288 S HN 1.078 nan 8.310 nan 0.000 0.457 289 A N 0.773 123.600 122.820 0.012 0.000 1.933 289 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 289 A C 2.021 179.603 177.584 -0.002 0.000 1.175 289 A CA 1.753 53.800 52.037 0.016 0.000 0.628 289 A CB -0.744 18.267 19.000 0.018 0.000 0.814 289 A HN 0.727 nan 8.150 nan 0.000 0.444 290 E N -0.311 119.883 120.200 -0.010 0.000 2.015 290 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 290 E C 1.861 178.404 176.600 -0.094 0.000 0.991 290 E CA 1.131 57.521 56.400 -0.016 0.000 0.802 290 E CB -0.311 29.405 29.700 0.027 0.000 0.759 290 E HN 0.632 nan 8.360 nan 0.000 0.447 291 I N 1.532 121.985 120.570 -0.195 0.000 2.181 291 I HA -0.400 3.770 4.170 -0.000 0.000 0.247 291 I C 2.685 178.566 176.117 -0.393 0.000 1.081 291 I CA 1.718 62.709 61.300 -0.515 0.000 1.340 291 I CB -0.378 37.309 38.000 -0.521 0.000 1.036 291 I HN 0.259 nan 8.210 nan 0.000 0.417 292 E N 1.496 121.609 120.200 -0.145 0.000 2.031 292 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 292 E C 2.284 178.901 176.600 0.028 0.000 0.994 292 E CA 1.361 57.774 56.400 0.021 0.000 0.800 292 E CB -0.167 29.615 29.700 0.137 0.000 0.752 292 E HN 0.304 nan 8.360 nan 0.000 0.447 293 K N 0.154 120.551 120.400 -0.005 0.000 2.059 293 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 293 K C 2.109 178.689 176.600 -0.035 0.000 1.050 293 K CA 1.549 57.831 56.287 -0.010 0.000 0.927 293 K CB -0.314 32.173 32.500 -0.021 0.000 0.714 293 K HN 0.265 nan 8.250 nan 0.000 0.447 294 A N 1.160 123.919 122.820 -0.101 0.000 1.858 294 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 294 A C 2.165 179.612 177.584 -0.227 0.000 1.190 294 A CA 1.336 53.297 52.037 -0.128 0.000 0.617 294 A CB -0.629 18.307 19.000 -0.106 0.000 0.827 294 A HN 0.308 nan 8.150 nan 0.000 0.443 295 L N -0.534 120.474 121.223 -0.359 0.000 2.201 295 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 295 L C 2.831 179.638 176.870 -0.105 0.000 1.105 295 L CA 1.647 56.232 54.840 -0.425 0.000 0.775 295 L CB -0.614 40.917 42.059 -0.880 0.000 0.913 295 L HN 0.593 nan 8.230 nan 0.000 0.440 296 T N -0.932 113.672 114.554 0.085 0.000 2.985 296 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 296 T C 1.916 176.708 174.700 0.153 0.000 1.076 296 T CA 1.029 63.295 62.100 0.277 0.000 1.135 296 T CB 0.052 69.229 68.868 0.515 0.000 0.890 296 T HN 0.247 nan 8.240 nan 0.000 0.480 297 K N 0.158 120.582 120.400 0.041 0.000 2.032 297 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 297 K C 2.274 178.850 176.600 -0.041 0.000 1.048 297 K CA 1.858 58.148 56.287 0.005 0.000 0.927 297 K CB -0.179 32.309 32.500 -0.020 0.000 0.712 297 K HN 0.259 nan 8.250 nan 0.000 0.441 298 E N -0.647 119.457 120.200 -0.160 0.000 2.107 298 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 298 E C 1.070 177.418 176.600 -0.420 0.000 0.982 298 E CA 1.273 57.462 56.400 -0.353 0.000 0.809 298 E CB 0.102 29.443 29.700 -0.597 0.000 0.756 298 E HN 0.366 nan 8.360 nan 0.000 0.459 299 F N -1.272 118.726 119.950 0.081 0.000 2.746 299 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 299 F C 0.992 176.882 175.800 0.149 0.000 1.095 299 F CA 0.469 58.547 58.000 0.130 0.000 1.224 299 F CB 0.872 39.976 39.000 0.174 0.000 1.060 299 F HN 0.070 nan 8.300 nan 0.000 0.584 300 G N -0.018 108.962 108.800 0.300 0.000 2.712 300 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.683 300 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.683 300 G C -1.292 173.821 174.900 0.355 0.000 1.320 300 G CA -0.847 44.416 45.100 0.272 0.000 0.847 300 G HN 0.245 nan 8.290 nan 0.000 0.553 301 W N 1.654 123.023 121.300 0.116 0.000 2.376 301 W HA 0.622 5.282 4.660 -0.000 0.000 0.312 301 W C 0.290 176.852 176.519 0.070 0.000 1.060 301 W CA -0.324 57.080 57.345 0.097 0.000 1.221 301 W CB 1.744 31.246 29.460 0.069 0.000 1.281 301 W HN 0.816 nan 8.180 nan 0.000 0.456 302 S N 5.278 120.669 115.700 -0.515 0.000 2.405 302 S HA 0.039 4.508 4.470 -0.000 0.000 0.291 302 S C 1.175 175.413 174.600 -0.603 0.000 1.137 302 S CA -0.072 57.872 58.200 -0.427 0.000 1.061 302 S CB 0.750 63.728 63.200 -0.371 0.000 1.001 302 S HN 0.684 nan 8.310 nan 0.000 0.507 303 K N 3.362 123.672 120.400 -0.149 0.000 2.148 303 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 303 K C 1.731 178.321 176.600 -0.016 0.000 1.050 303 K CA 1.828 58.167 56.287 0.088 0.000 0.942 303 K CB -0.269 32.336 32.500 0.175 0.000 0.724 303 K HN 0.718 nan 8.250 nan 0.000 0.446 304 T N 0.854 115.364 114.554 -0.074 0.000 2.622 304 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 304 T C 1.181 175.809 174.700 -0.121 0.000 1.047 304 T CA 1.646 63.702 62.100 -0.073 0.000 1.159 304 T CB -0.312 68.516 68.868 -0.067 0.000 0.863 304 T HN 0.221 nan 8.240 nan 0.000 0.422 305 D N 0.447 120.716 120.400 -0.217 0.000 2.349 305 D HA 0.112 4.751 4.640 -0.000 0.000 0.215 305 D C 0.331 176.453 176.300 -0.297 0.000 1.016 305 D CA 0.120 53.977 54.000 -0.239 0.000 0.870 305 D CB -0.108 40.527 40.800 -0.275 0.000 0.917 305 D HN 0.331 nan 8.370 nan 0.000 0.524 306 K N 0.711 120.889 120.400 -0.370 0.000 3.278 306 K HA -0.207 4.113 4.320 -0.000 0.000 0.270 306 K C -0.215 175.971 176.600 -0.691 0.000 0.955 306 K CA 0.362 56.436 56.287 -0.355 0.000 0.723 306 K CB -1.118 31.408 32.500 0.043 0.000 1.382 306 K HN 0.189 nan 8.250 nan 0.000 0.461 307 N N -0.417 117.481 118.700 -1.337 0.000 3.261 307 N HA 0.129 4.869 4.740 -0.000 0.000 0.248 307 N C -1.303 173.652 175.510 -0.925 0.000 1.498 307 N CA -0.884 51.557 53.050 -1.015 0.000 0.884 307 N CB 0.720 38.886 38.487 -0.535 0.000 1.428 307 N HN 0.120 nan 8.380 nan 0.000 0.517 308 Y N 0.764 120.915 120.300 -0.249 0.000 2.511 308 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 308 Y C 0.648 176.489 175.900 -0.098 0.000 1.177 308 Y CA -0.479 57.615 58.100 -0.009 0.000 1.422 308 Y CB 0.199 38.756 38.460 0.162 0.000 1.271 308 Y HN 0.135 nan 8.280 nan 0.000 0.550 309 R N 3.171 123.745 120.500 0.124 0.000 2.473 309 R HA 0.438 4.777 4.340 -0.000 0.000 0.315 309 R C -0.504 175.779 176.300 -0.029 0.000 0.972 309 R CA 0.759 56.859 56.100 -0.001 0.000 1.047 309 R CB -0.367 29.979 30.300 0.077 0.000 0.932 309 R HN 0.903 nan 8.270 nan 0.000 0.411 310 A N 3.582 126.298 122.820 -0.173 0.000 2.610 310 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 310 A C -1.471 176.029 177.584 -0.140 0.000 1.086 310 A CA -0.772 51.157 52.037 -0.179 0.000 0.677 310 A CB 1.645 20.495 19.000 -0.251 0.000 1.278 310 A HN 0.667 nan 8.150 nan 0.000 0.414 311 I N 0.560 121.078 120.570 -0.087 0.000 2.533 311 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 311 I C 0.125 176.235 176.117 -0.011 0.000 1.056 311 I CA -0.227 61.056 61.300 -0.028 0.000 1.057 311 I CB 2.037 40.068 38.000 0.051 0.000 1.240 311 I HN 0.754 nan 8.210 nan 0.000 0.423 312 S N 5.257 120.970 115.700 0.021 0.000 2.565 312 S HA 0.063 4.533 4.470 -0.000 0.000 0.276 312 S C 1.071 175.718 174.600 0.079 0.000 1.326 312 S CA 0.069 58.313 58.200 0.073 0.000 1.045 312 S CB 0.502 63.790 63.200 0.146 0.000 0.918 312 S HN 0.706 nan 8.310 nan 0.000 0.505 313 Y N 5.464 125.699 120.300 -0.109 0.000 2.133 313 Y HA -0.307 4.243 4.550 -0.000 0.000 0.279 313 Y C 1.111 176.898 175.900 -0.188 0.000 1.209 313 Y CA 2.300 60.266 58.100 -0.224 0.000 1.152 313 Y CB -0.775 37.422 38.460 -0.438 0.000 0.961 313 Y HN 0.886 nan 8.280 nan 0.000 0.512 314 Y N -0.022 120.187 120.300 -0.153 0.000 2.571 314 Y HA -0.092 4.458 4.550 -0.000 0.000 0.294 314 Y C 1.774 177.578 175.900 -0.160 0.000 1.141 314 Y CA 1.245 59.197 58.100 -0.245 0.000 1.308 314 Y CB -0.105 38.321 38.460 -0.057 0.000 1.002 314 Y HN 0.239 nan 8.280 nan 0.000 0.551 315 D N -2.349 118.065 120.400 0.024 0.000 2.441 315 D HA -0.044 4.596 4.640 -0.000 0.000 0.210 315 D C -0.413 175.901 176.300 0.023 0.000 1.102 315 D CA 0.010 54.023 54.000 0.023 0.000 0.840 315 D CB 0.061 40.884 40.800 0.039 0.000 0.990 315 D HN 0.184 nan 8.370 nan 0.000 0.505 316 Y N 2.573 122.805 120.300 -0.114 0.000 2.537 316 Y HA 0.301 4.851 4.550 -0.000 0.000 0.339 316 Y C 0.309 176.158 175.900 -0.085 0.000 1.066 316 Y CA -1.095 56.955 58.100 -0.082 0.000 1.357 316 Y CB 0.424 38.845 38.460 -0.065 0.000 1.175 316 Y HN -0.124 nan 8.280 nan 0.000 0.525 317 A N 7.792 130.355 122.820 -0.428 0.000 2.535 317 A HA 0.149 4.469 4.320 -0.000 0.000 0.290 317 A C -0.390 176.961 177.584 -0.388 0.000 1.270 317 A CA -0.397 51.437 52.037 -0.340 0.000 0.937 317 A CB -0.999 17.834 19.000 -0.279 0.000 1.096 317 A HN 0.769 nan 8.150 nan 0.000 0.534 318 L N 2.832 123.968 121.223 -0.145 0.000 2.433 318 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 318 L C 0.437 177.291 176.870 -0.028 0.000 1.128 318 L CA 0.166 54.997 54.840 -0.015 0.000 0.875 318 L CB 0.016 42.127 42.059 0.086 0.000 1.171 318 L HN 0.527 nan 8.230 nan 0.000 0.463 319 K N 2.691 123.074 120.400 -0.028 0.000 2.401 319 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 319 K C -0.044 176.577 176.600 0.035 0.000 1.018 319 K CA 0.335 56.613 56.287 -0.015 0.000 0.981 319 K CB 0.385 32.877 32.500 -0.013 0.000 0.933 319 K HN 0.783 nan 8.250 nan 0.000 0.477 320 T N 2.519 117.092 114.554 0.031 0.000 2.817 320 T HA 0.412 4.761 4.350 -0.000 0.000 0.293 320 T C -2.054 172.674 174.700 0.048 0.000 0.964 320 T CA -1.777 60.365 62.100 0.071 0.000 1.085 320 T CB 0.671 69.584 68.868 0.075 0.000 0.921 320 T HN 0.306 nan 8.240 nan 0.000 0.502 321 P HA 0.381 nan 4.420 nan 0.000 0.269 321 P C -0.204 177.048 177.300 -0.080 0.000 1.209 321 P CA -0.541 62.597 63.100 0.063 0.000 0.776 321 P CB 0.071 31.883 31.700 0.188 0.000 0.876 322 A N 2.086 124.848 122.820 -0.097 0.000 2.567 322 A HA 0.005 4.324 4.320 -0.000 0.000 0.240 322 A C 0.547 177.918 177.584 -0.354 0.000 1.053 322 A CA 0.080 52.008 52.037 -0.181 0.000 0.755 322 A CB -0.399 18.535 19.000 -0.110 0.000 0.978 322 A HN 0.630 nan 8.150 nan 0.000 0.507 323 D N 2.463 122.550 120.400 -0.522 0.000 2.351 323 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 323 D C 0.779 176.773 176.300 -0.510 0.000 1.137 323 D CA 0.289 53.761 54.000 -0.881 0.000 0.879 323 D CB 0.987 41.304 40.800 -0.804 0.000 1.181 323 D HN 0.518 nan 8.370 nan 0.000 0.448 324 T N 2.076 116.347 114.554 -0.472 0.000 3.000 324 T HA 0.295 4.645 4.350 -0.000 0.000 0.233 324 T C 1.164 175.825 174.700 -0.064 0.000 1.036 324 T CA 0.745 62.766 62.100 -0.132 0.000 1.333 324 T CB -0.233 68.664 68.868 0.048 0.000 1.048 324 T HN 0.697 nan 8.240 nan 0.000 0.425 325 G N 1.244 110.086 108.800 0.070 0.000 2.157 325 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.118 325 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.118 325 G C -0.745 174.231 174.900 0.126 0.000 1.032 325 G CA -0.220 44.941 45.100 0.101 0.000 0.697 325 G HN 0.460 nan 8.290 nan 0.000 0.495 326 D N 0.615 121.130 120.400 0.192 0.000 2.319 326 D HA 0.533 5.173 4.640 -0.000 0.000 0.237 326 D C -0.167 176.260 176.300 0.210 0.000 1.353 326 D CA 0.483 54.575 54.000 0.153 0.000 0.992 326 D CB 1.147 42.009 40.800 0.102 0.000 1.368 326 D HN 0.520 nan 8.370 nan 0.000 0.564 327 S N 1.792 117.585 115.700 0.155 0.000 2.536 327 S HA 0.701 5.171 4.470 -0.000 0.000 0.298 327 S C -0.372 174.223 174.600 -0.009 0.000 1.083 327 S CA -0.858 57.377 58.200 0.058 0.000 0.995 327 S CB 1.487 64.658 63.200 -0.048 0.000 1.058 327 S HN 0.275 nan 8.310 nan 0.000 0.488 328 I N 2.600 123.153 120.570 -0.027 0.000 2.312 328 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 328 I C 0.971 177.027 176.117 -0.102 0.000 1.008 328 I CA -0.500 60.793 61.300 -0.012 0.000 1.226 328 I CB 0.876 38.918 38.000 0.070 0.000 1.371 328 I HN 0.965 nan 8.210 nan 0.000 0.468 329 G N 6.056 114.809 108.800 -0.079 0.000 2.380 329 G HA2 0.397 4.357 3.960 -0.000 0.000 0.262 329 G HA3 0.397 4.357 3.960 -0.000 0.000 0.262 329 G C -0.365 174.463 174.900 -0.119 0.000 1.243 329 G CA -0.193 44.882 45.100 -0.041 0.000 0.865 329 G HN 0.382 nan 8.290 nan 0.000 0.513 330 V N 3.390 123.202 119.914 -0.170 0.000 2.347 330 V HA 0.329 4.449 4.120 -0.000 0.000 0.280 330 V C -0.073 175.845 176.094 -0.294 0.000 1.021 330 V CA -0.565 61.538 62.300 -0.327 0.000 0.847 330 V CB 1.379 32.908 31.823 -0.490 0.000 0.990 330 V HN 0.489 nan 8.190 nan 0.000 0.444 331 V N 5.809 125.508 119.914 -0.358 0.000 2.448 331 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 331 V C -0.633 175.226 176.094 -0.392 0.000 1.025 331 V CA -0.537 61.598 62.300 -0.276 0.000 0.859 331 V CB 1.788 33.510 31.823 -0.170 0.000 0.988 331 V HN 0.685 nan 8.190 nan 0.000 0.431 332 F N 3.331 123.265 119.950 -0.026 0.000 2.371 332 F HA 0.622 5.148 4.527 -0.000 0.000 0.363 332 F C 0.714 176.507 175.800 -0.012 0.000 1.122 332 F CA -0.449 57.534 58.000 -0.028 0.000 1.129 332 F CB 1.337 40.315 39.000 -0.036 0.000 1.173 332 F HN 0.530 nan 8.300 nan 0.000 0.489 333 A N 3.617 126.524 122.820 0.145 0.000 2.621 333 A HA 0.380 4.700 4.320 -0.000 0.000 0.329 333 A C -0.344 177.313 177.584 0.122 0.000 1.458 333 A CA -0.430 51.667 52.037 0.101 0.000 1.052 333 A CB -0.230 18.804 19.000 0.056 0.000 1.142 333 A HN 0.612 nan 8.150 nan 0.000 0.523 334 N N 1.897 120.665 118.700 0.113 0.000 2.682 334 N HA 0.567 5.307 4.740 -0.000 0.000 0.252 334 N C 0.076 175.618 175.510 0.053 0.000 1.081 334 N CA 0.956 54.062 53.050 0.092 0.000 0.844 334 N CB 0.927 39.464 38.487 0.084 0.000 1.167 334 N HN 1.122 nan 8.380 nan 0.000 0.523 335 G N 0.902 109.730 108.800 0.046 0.000 2.298 335 G HA2 0.362 4.321 3.960 -0.000 0.000 0.309 335 G HA3 0.362 4.321 3.960 -0.000 0.000 0.309 335 G C -1.306 173.611 174.900 0.028 0.000 1.279 335 G CA -0.379 44.739 45.100 0.031 0.000 1.042 335 G HN 0.642 nan 8.290 nan 0.000 0.480 336 A N -0.373 122.460 122.820 0.021 0.000 2.340 336 A HA 0.724 5.044 4.320 -0.000 0.000 0.268 336 A C 0.792 178.377 177.584 0.002 0.000 1.100 336 A CA -0.307 51.740 52.037 0.017 0.000 0.803 336 A CB 0.113 19.125 19.000 0.021 0.000 1.043 336 A HN 0.936 nan 8.150 nan 0.000 0.488 340 G N 0.782 109.557 108.800 -0.041 0.000 2.679 340 G HA2 0.254 4.214 3.960 -0.000 0.000 0.202 340 G HA3 0.254 4.214 3.960 -0.000 0.000 0.202 340 G C 0.312 175.195 174.900 -0.029 0.000 1.566 340 G CA -0.086 44.995 45.100 -0.032 0.000 1.074 340 G HN -0.060 nan 8.290 nan 0.000 0.564 341 E N 0.125 120.312 120.200 -0.021 0.000 2.314 341 E HA 0.191 4.540 4.350 -0.000 0.000 0.262 341 E C -0.245 176.348 176.600 -0.011 0.000 1.093 341 E CA -0.360 56.031 56.400 -0.016 0.000 0.908 341 E CB 1.142 30.836 29.700 -0.011 0.000 1.091 341 E HN 0.511 nan 8.360 nan 0.000 0.425 342 E N 1.209 121.406 120.200 -0.006 0.000 2.752 342 E HA -0.096 4.254 4.350 -0.000 0.000 0.241 342 E C -0.777 175.823 176.600 0.000 0.000 1.016 342 E CA 0.502 56.902 56.400 0.000 0.000 0.952 342 E CB 0.380 30.085 29.700 0.009 0.000 0.921 342 E HN 0.254 nan 8.360 nan 0.000 0.515 343 T N 3.146 117.699 114.554 -0.001 0.000 2.940 343 T HA 0.291 4.640 4.350 -0.000 0.000 0.288 343 T C 0.039 174.740 174.700 0.002 0.000 1.045 343 T CA 0.161 62.261 62.100 -0.001 0.000 1.018 343 T CB 1.214 70.079 68.868 -0.004 0.000 1.151 343 T HN 0.849 nan 8.240 nan 0.000 0.529 344 Q N 0.281 120.082 119.800 0.002 0.000 1.918 344 Q HA -0.215 4.124 4.340 -0.000 0.000 0.390 344 Q C 0.813 176.815 176.000 0.004 0.000 0.761 344 Q CA 2.439 58.243 55.803 0.003 0.000 0.885 344 Q CB -1.642 27.098 28.738 0.003 0.000 3.219 344 Q HN 0.970 nan 8.270 nan 0.000 0.778 345 G N 0.369 109.172 108.800 0.005 0.000 4.331 345 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 345 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 345 G C -0.718 174.187 174.900 0.008 0.000 1.158 345 G CA 0.085 45.188 45.100 0.006 0.000 0.916 345 G HN 0.291 nan 8.290 nan 0.000 0.553 346 N N -0.826 117.879 118.700 0.008 0.000 2.432 346 N HA 0.536 5.276 4.740 -0.000 0.000 0.292 346 N C -0.846 174.670 175.510 0.009 0.000 1.193 346 N CA -0.830 52.226 53.050 0.009 0.000 0.878 346 N CB 2.714 41.204 38.487 0.004 0.000 1.252 346 N HN -0.157 nan 8.380 nan 0.000 0.520 347 V N 0.690 120.609 119.914 0.009 0.000 2.498 347 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 347 V C 0.546 176.634 176.094 -0.010 0.000 1.048 347 V CA -0.168 62.136 62.300 0.007 0.000 0.967 347 V CB 1.040 32.868 31.823 0.009 0.000 0.988 347 V HN 0.782 nan 8.190 nan 0.000 0.473 348 G N 3.013 111.806 108.800 -0.011 0.000 2.370 348 G HA2 0.484 4.444 3.960 -0.000 0.000 0.317 348 G HA3 0.484 4.444 3.960 -0.000 0.000 0.317 348 G C 0.980 175.860 174.900 -0.033 0.000 1.162 348 G CA 0.152 45.238 45.100 -0.024 0.000 0.922 348 G HN 0.965 nan 8.290 nan 0.000 0.454 349 G N 2.360 111.131 108.800 -0.049 0.000 2.624 349 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 349 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 349 G C 1.220 176.090 174.900 -0.049 0.000 1.169 349 G CA 1.647 46.712 45.100 -0.059 0.000 0.771 349 G HN 0.542 nan 8.290 nan 0.000 0.598 350 D N -0.411 119.963 120.400 -0.043 0.000 2.144 350 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 350 D C 2.762 179.041 176.300 -0.036 0.000 0.978 350 D CA 1.425 55.401 54.000 -0.039 0.000 0.833 350 D CB -0.540 40.241 40.800 -0.032 0.000 0.961 350 D HN 0.304 nan 8.370 nan 0.000 0.470 351 T N -0.198 114.338 114.554 -0.029 0.000 2.851 351 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 351 T C 1.997 176.675 174.700 -0.037 0.000 1.043 351 T CA 1.375 63.461 62.100 -0.023 0.000 1.140 351 T CB -0.354 68.510 68.868 -0.006 0.000 0.872 351 T HN 0.123 nan 8.240 nan 0.000 0.446 352 T N 2.301 116.834 114.554 -0.036 0.000 2.674 352 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 352 T C 2.450 177.102 174.700 -0.080 0.000 1.039 352 T CA 1.182 63.253 62.100 -0.049 0.000 1.150 352 T CB -0.722 68.127 68.868 -0.031 0.000 0.864 352 T HN 0.396 nan 8.240 nan 0.000 0.427 353 A N 1.754 124.534 122.820 -0.067 0.000 1.915 353 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 353 A C 2.631 180.161 177.584 -0.090 0.000 1.198 353 A CA 2.416 54.410 52.037 -0.071 0.000 0.647 353 A CB -1.273 17.694 19.000 -0.055 0.000 0.825 353 A HN 0.560 nan 8.150 nan 0.000 0.456 354 A N -1.465 121.305 122.820 -0.084 0.000 1.930 354 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 354 A C 2.120 179.613 177.584 -0.153 0.000 1.175 354 A CA 1.665 53.649 52.037 -0.089 0.000 0.627 354 A CB -0.480 18.486 19.000 -0.056 0.000 0.815 354 A HN 0.665 nan 8.150 nan 0.000 0.443 355 Q N -0.587 119.093 119.800 -0.200 0.000 2.079 355 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 355 Q C 1.945 177.641 176.000 -0.506 0.000 0.974 355 Q CA 1.410 56.962 55.803 -0.419 0.000 0.840 355 Q CB -0.304 28.226 28.738 -0.347 0.000 0.898 355 Q HN 0.719 nan 8.270 nan 0.000 0.430 356 I N 0.431 120.824 120.570 -0.295 0.000 2.151 356 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 356 I C 2.577 178.574 176.117 -0.199 0.000 1.080 356 I CA 1.325 62.486 61.300 -0.232 0.000 1.339 356 I CB -0.263 37.653 38.000 -0.141 0.000 1.039 356 I HN 0.156 nan 8.210 nan 0.000 0.409 357 R N 0.896 121.301 120.500 -0.158 0.000 2.094 357 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 357 R C 1.984 178.222 176.300 -0.103 0.000 1.137 357 R CA 2.282 58.318 56.100 -0.107 0.000 0.943 357 R CB -0.352 29.901 30.300 -0.079 0.000 0.850 357 R HN 0.374 nan 8.270 nan 0.000 0.433 358 D N 0.103 120.418 120.400 -0.141 0.000 2.116 358 D HA -0.206 4.433 4.640 -0.000 0.000 0.193 358 D C 1.753 178.039 176.300 -0.023 0.000 0.998 358 D CA 1.662 55.624 54.000 -0.063 0.000 0.836 358 D CB -0.303 40.485 40.800 -0.020 0.000 0.951 358 D HN 0.445 nan 8.370 nan 0.000 0.449 359 A N 1.174 123.929 122.820 -0.109 0.000 1.902 359 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 359 A C 2.204 179.782 177.584 -0.009 0.000 1.181 359 A CA 1.790 53.821 52.037 -0.010 0.000 0.623 359 A CB -0.630 18.326 19.000 -0.074 0.000 0.818 359 A HN 0.149 nan 8.150 nan 0.000 0.443 360 R N -0.510 119.965 120.500 -0.041 0.000 2.117 360 R HA -0.087 4.252 4.340 -0.000 0.000 0.243 360 R C 1.451 177.748 176.300 -0.005 0.000 1.143 360 R CA 1.792 57.877 56.100 -0.025 0.000 0.968 360 R CB -0.299 29.980 30.300 -0.035 0.000 0.863 360 R HN 0.527 nan 8.270 nan 0.000 0.444 361 L N -0.184 121.039 121.223 0.000 0.000 2.585 361 L HA 0.149 4.488 4.340 -0.000 0.000 0.226 361 L C 0.138 177.025 176.870 0.029 0.000 1.113 361 L CA -0.379 54.468 54.840 0.011 0.000 0.876 361 L CB 0.199 42.262 42.059 0.007 0.000 1.072 361 L HN 0.094 nan 8.230 nan 0.000 0.468 362 D N 1.300 121.727 120.400 0.045 0.000 2.295 362 D HA 0.109 4.749 4.640 -0.000 0.000 0.248 362 D C -1.466 174.864 176.300 0.051 0.000 1.154 362 D CA -2.205 51.832 54.000 0.061 0.000 0.857 362 D CB 1.654 42.512 40.800 0.096 0.000 1.117 362 D HN -0.112 nan 8.370 nan 0.000 0.468 363 P HA -0.122 nan 4.420 nan 0.000 0.220 363 P C 1.106 178.436 177.300 0.051 0.000 1.148 363 P CA 0.786 63.910 63.100 0.040 0.000 0.803 363 P CB 0.561 32.282 31.700 0.035 0.000 0.782 364 K N -0.090 120.350 120.400 0.067 0.000 2.097 364 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 364 K C 0.559 177.208 176.600 0.081 0.000 1.049 364 K CA 0.530 56.870 56.287 0.088 0.000 0.933 364 K CB -0.491 32.080 32.500 0.118 0.000 0.717 364 K HN -0.066 nan 8.250 nan 0.000 0.442 365 V N 2.581 122.535 119.914 0.067 0.000 2.446 365 V HA -0.007 4.112 4.120 -0.000 0.000 0.276 365 V C 0.711 176.825 176.094 0.034 0.000 1.030 365 V CA 0.325 62.654 62.300 0.048 0.000 1.033 365 V CB 1.204 33.066 31.823 0.064 0.000 0.993 365 V HN 0.214 nan 8.190 nan 0.000 0.477 366 K N 3.417 123.833 120.400 0.027 0.000 2.354 366 K HA 0.498 4.817 4.320 -0.000 0.000 0.194 366 K C 0.362 176.964 176.600 0.004 0.000 1.045 366 K CA 0.578 56.876 56.287 0.019 0.000 1.026 366 K CB 1.040 33.556 32.500 0.025 0.000 0.866 366 K HN 0.715 nan 8.250 nan 0.000 0.530 367 A N 0.530 123.347 122.820 -0.004 0.000 2.610 367 A HA 0.732 5.052 4.320 -0.000 0.000 0.291 367 A C -1.519 176.044 177.584 -0.035 0.000 1.086 367 A CA -0.685 51.340 52.037 -0.020 0.000 0.677 367 A CB 1.118 20.102 19.000 -0.025 0.000 1.278 367 A HN 0.048 nan 8.150 nan 0.000 0.414 368 I N 0.799 121.341 120.570 -0.047 0.000 2.499 368 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 368 I C -1.004 175.062 176.117 -0.085 0.000 1.048 368 I CA -0.930 60.330 61.300 -0.067 0.000 1.062 368 I CB 2.219 40.180 38.000 -0.064 0.000 1.238 368 I HN 0.332 nan 8.210 nan 0.000 0.426 369 V N 6.666 126.504 119.914 -0.126 0.000 2.347 369 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 369 V C -0.234 175.776 176.094 -0.140 0.000 1.021 369 V CA -0.652 61.571 62.300 -0.127 0.000 0.847 369 V CB 1.666 33.382 31.823 -0.178 0.000 0.990 369 V HN 0.417 nan 8.190 nan 0.000 0.444 370 L N 6.032 127.198 121.223 -0.095 0.000 2.295 370 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 370 L C 0.335 177.169 176.870 -0.060 0.000 1.079 370 L CA -0.154 54.629 54.840 -0.095 0.000 0.830 370 L CB 0.486 42.512 42.059 -0.055 0.000 1.200 370 L HN 0.590 nan 8.230 nan 0.000 0.438 371 R N 4.511 124.933 120.500 -0.130 0.000 2.272 371 R HA 0.406 4.746 4.340 -0.000 0.000 0.334 371 R C -1.532 174.812 176.300 0.074 0.000 1.117 371 R CA -0.284 55.800 56.100 -0.027 0.000 0.966 371 R CB -0.102 30.070 30.300 -0.212 0.000 1.049 371 R HN 0.427 nan 8.270 nan 0.000 0.477 372 V N 5.073 125.044 119.914 0.096 0.000 2.435 372 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 372 V C -0.213 175.948 176.094 0.112 0.000 1.030 372 V CA -0.836 61.524 62.300 0.100 0.000 0.881 372 V CB 1.529 33.404 31.823 0.085 0.000 0.983 372 V HN 0.746 nan 8.190 nan 0.000 0.445 373 N N 2.537 121.301 118.700 0.107 0.000 2.685 373 N HA 0.390 5.129 4.740 -0.000 0.000 0.252 373 N C -1.310 174.239 175.510 0.067 0.000 1.261 373 N CA 0.081 53.182 53.050 0.085 0.000 0.768 373 N CB 1.560 40.101 38.487 0.089 0.000 1.304 373 N HN 0.661 nan 8.380 nan 0.000 0.536 374 S N 2.417 118.153 115.700 0.061 0.000 2.566 374 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 374 S C -2.443 172.189 174.600 0.054 0.000 1.157 374 S CA -0.965 57.268 58.200 0.055 0.000 0.938 374 S CB 1.439 64.676 63.200 0.063 0.000 1.087 374 S HN 0.325 nan 8.310 nan 0.000 0.474 375 P HA 0.299 nan 4.420 nan 0.000 0.249 375 P C 0.901 178.250 177.300 0.083 0.000 1.229 375 P CA 0.964 64.091 63.100 0.045 0.000 0.788 375 P CB -0.050 31.669 31.700 0.031 0.000 1.072 376 G N -1.047 107.801 108.800 0.079 0.000 2.460 376 G HA2 0.259 4.219 3.960 -0.000 0.000 0.207 376 G HA3 0.259 4.219 3.960 -0.000 0.000 0.207 376 G C 0.025 174.942 174.900 0.028 0.000 1.170 376 G CA -0.039 45.107 45.100 0.076 0.000 1.151 376 G HN 0.606 nan 8.290 nan 0.000 0.575 377 G N -1.349 107.455 108.800 0.007 0.000 2.217 377 G HA2 0.466 4.426 3.960 -0.000 0.000 0.126 377 G HA3 0.466 4.426 3.960 -0.000 0.000 0.126 377 G C 0.429 175.250 174.900 -0.133 0.000 1.293 377 G CA 1.142 46.216 45.100 -0.043 0.000 1.219 377 G HN 2.397 nan 8.290 nan 0.000 0.477 378 S N 0.383 115.986 115.700 -0.161 0.000 2.488 378 S HA 0.401 4.871 4.470 -0.000 0.000 0.278 378 S C 1.760 176.149 174.600 -0.351 0.000 1.259 378 S CA 0.443 58.510 58.200 -0.221 0.000 1.061 378 S CB 1.215 64.311 63.200 -0.173 0.000 0.910 378 S HN 1.330 nan 8.310 nan 0.000 0.491 379 V N 4.891 124.555 119.914 -0.417 0.000 2.324 379 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 379 V C 2.887 178.618 176.094 -0.606 0.000 1.060 379 V CA 2.583 64.488 62.300 -0.658 0.000 1.042 379 V CB -1.376 30.153 31.823 -0.491 0.000 0.650 379 V HN 1.074 nan 8.190 nan 0.000 0.450 380 T N -2.133 112.207 114.554 -0.356 0.000 3.014 380 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 380 T C 1.845 176.412 174.700 -0.221 0.000 1.078 380 T CA 1.124 63.072 62.100 -0.252 0.000 1.135 380 T CB -0.104 68.668 68.868 -0.161 0.000 0.895 380 T HN 0.425 nan 8.240 nan 0.000 0.480 381 A N 1.780 124.467 122.820 -0.223 0.000 1.898 381 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 381 A C 2.710 180.170 177.584 -0.207 0.000 1.181 381 A CA 1.850 53.782 52.037 -0.175 0.000 0.620 381 A CB -1.170 17.744 19.000 -0.144 0.000 0.819 381 A HN 0.532 nan 8.150 nan 0.000 0.442 382 S N -0.406 115.089 115.700 -0.342 0.000 2.365 382 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 382 S C 2.008 176.437 174.600 -0.284 0.000 1.039 382 S CA 1.803 59.755 58.200 -0.412 0.000 1.033 382 S CB -0.299 62.364 63.200 -0.896 0.000 0.887 382 S HN 0.709 nan 8.310 nan 0.000 0.447 383 E N 1.117 121.130 120.200 -0.311 0.000 2.106 383 E HA -0.061 4.288 4.350 -0.000 0.000 0.192 383 E C 1.864 178.470 176.600 0.010 0.000 0.984 383 E CA 0.778 57.188 56.400 0.017 0.000 0.806 383 E CB -0.408 29.314 29.700 0.037 0.000 0.750 383 E HN 0.234 nan 8.360 nan 0.000 0.458 384 V N 0.513 120.394 119.914 -0.056 0.000 2.332 384 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 384 V C 2.311 178.387 176.094 -0.031 0.000 1.055 384 V CA 1.877 64.152 62.300 -0.043 0.000 1.038 384 V CB -0.362 31.424 31.823 -0.061 0.000 0.651 384 V HN 0.327 nan 8.190 nan 0.000 0.450 385 I N -0.977 119.571 120.570 -0.036 0.000 2.233 385 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 385 I C 2.729 178.846 176.117 -0.001 0.000 1.093 385 I CA 1.325 62.609 61.300 -0.027 0.000 1.380 385 I CB -0.447 37.533 38.000 -0.033 0.000 1.067 385 I HN 0.166 nan 8.210 nan 0.000 0.413 386 R N 1.157 121.686 120.500 0.048 0.000 2.096 386 R HA -0.254 4.085 4.340 -0.000 0.000 0.240 386 R C 2.333 178.649 176.300 0.026 0.000 1.139 386 R CA 2.042 58.185 56.100 0.072 0.000 0.952 386 R CB -0.369 30.049 30.300 0.195 0.000 0.854 386 R HN 0.391 nan 8.270 nan 0.000 0.436 387 A N 0.996 123.833 122.820 0.028 0.000 1.883 387 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 387 A C 1.978 179.554 177.584 -0.013 0.000 1.186 387 A CA 1.555 53.596 52.037 0.006 0.000 0.624 387 A CB -0.532 18.473 19.000 0.007 0.000 0.822 387 A HN 0.322 nan 8.150 nan 0.000 0.444 388 E N -0.691 119.496 120.200 -0.021 0.000 2.209 388 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 388 E C 1.812 178.389 176.600 -0.040 0.000 0.993 388 E CA 0.693 57.072 56.400 -0.035 0.000 0.819 388 E CB -0.294 29.378 29.700 -0.048 0.000 0.745 388 E HN 0.453 nan 8.360 nan 0.000 0.477 389 L N 0.140 121.342 121.223 -0.035 0.000 2.049 389 L HA 0.059 4.398 4.340 -0.000 0.000 0.203 389 L C 2.197 179.047 176.870 -0.035 0.000 1.074 389 L CA 1.711 56.527 54.840 -0.040 0.000 0.749 389 L CB -1.233 40.804 42.059 -0.036 0.000 0.907 389 L HN 0.045 nan 8.230 nan 0.000 0.439 390 A N -0.253 122.549 122.820 -0.030 0.000 1.909 390 A HA -0.348 3.972 4.320 -0.000 0.000 0.221 390 A C 2.453 180.022 177.584 -0.025 0.000 1.223 390 A CA 2.760 54.779 52.037 -0.029 0.000 0.658 390 A CB -1.347 17.636 19.000 -0.028 0.000 0.831 390 A HN 0.538 nan 8.150 nan 0.000 0.462 391 A N -0.595 122.210 122.820 -0.025 0.000 1.883 391 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 391 A C 2.559 180.129 177.584 -0.024 0.000 1.186 391 A CA 2.621 54.645 52.037 -0.023 0.000 0.624 391 A CB -1.143 17.843 19.000 -0.024 0.000 0.822 391 A HN 1.295 nan 8.150 nan 0.000 0.444 392 A N -0.781 122.022 122.820 -0.030 0.000 1.902 392 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 392 A C 2.289 179.860 177.584 -0.022 0.000 1.181 392 A CA 1.625 53.644 52.037 -0.029 0.000 0.623 392 A CB -0.532 18.444 19.000 -0.040 0.000 0.818 392 A HN 0.501 nan 8.150 nan 0.000 0.443 393 R N -0.495 119.992 120.500 -0.022 0.000 2.091 393 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 393 R C 2.206 178.499 176.300 -0.012 0.000 1.136 393 R CA 1.482 57.572 56.100 -0.017 0.000 0.959 393 R CB -0.329 29.960 30.300 -0.018 0.000 0.856 393 R HN 0.480 nan 8.270 nan 0.000 0.437 394 A N -0.020 122.792 122.820 -0.013 0.000 2.067 394 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 394 A C 1.949 179.529 177.584 -0.008 0.000 1.156 394 A CA 1.026 53.058 52.037 -0.010 0.000 0.683 394 A CB -0.105 18.888 19.000 -0.011 0.000 0.808 394 A HN 0.419 nan 8.150 nan 0.000 0.455 395 A N -1.519 121.295 122.820 -0.009 0.000 2.235 395 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 395 A C 1.653 179.234 177.584 -0.005 0.000 1.172 395 A CA 1.173 53.205 52.037 -0.007 0.000 0.786 395 A CB -0.835 18.160 19.000 -0.009 0.000 0.804 395 A HN 1.749 nan 8.150 nan 0.000 0.479 396 G N -0.859 107.938 108.800 -0.005 0.000 2.159 396 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.227 396 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.227 396 G C -0.015 174.882 174.900 -0.004 0.000 0.986 396 G CA 0.127 45.225 45.100 -0.003 0.000 0.651 396 G HN 0.513 nan 8.290 nan 0.000 0.523 397 K N 1.377 121.773 120.400 -0.007 0.000 2.293 397 K HA 0.458 4.777 4.320 -0.000 0.000 0.267 397 K C -2.728 173.864 176.600 -0.013 0.000 1.010 397 K CA -1.908 54.374 56.287 -0.009 0.000 0.875 397 K CB 2.166 34.660 32.500 -0.011 0.000 1.106 397 K HN 0.039 nan 8.250 nan 0.000 0.450 398 P HA 0.025 nan 4.420 nan 0.000 0.269 398 P C -0.709 176.581 177.300 -0.018 0.000 1.215 398 P CA -0.378 62.715 63.100 -0.012 0.000 0.780 398 P CB 0.640 32.331 31.700 -0.015 0.000 0.898 399 V N 3.569 123.476 119.914 -0.011 0.000 2.444 399 V HA 0.342 4.462 4.120 -0.000 0.000 0.294 399 V C -0.083 176.013 176.094 0.003 0.000 1.022 399 V CA -0.503 61.787 62.300 -0.018 0.000 0.850 399 V CB 1.998 33.806 31.823 -0.024 0.000 0.992 399 V HN 0.215 nan 8.190 nan 0.000 0.426 400 V N 5.435 125.347 119.914 -0.005 0.000 2.604 400 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 400 V C -0.327 175.775 176.094 0.013 0.000 1.043 400 V CA -0.725 61.594 62.300 0.032 0.000 0.888 400 V CB 2.227 34.069 31.823 0.031 0.000 0.995 400 V HN 0.554 nan 8.190 nan 0.000 0.429 401 V N 3.502 123.439 119.914 0.037 0.000 2.398 401 V HA 0.602 4.721 4.120 -0.000 0.000 0.286 401 V C 0.328 176.458 176.094 0.061 0.000 1.026 401 V CA 0.060 62.379 62.300 0.032 0.000 0.868 401 V CB 1.872 33.707 31.823 0.020 0.000 0.982 401 V HN 0.994 nan 8.190 nan 0.000 0.443 408 A N 0.253 123.163 122.820 0.150 0.000 2.374 408 A HA 0.967 5.287 4.320 -0.000 0.000 0.317 408 A C 0.845 178.577 177.584 0.245 0.000 1.094 408 A CA 0.524 52.657 52.037 0.160 0.000 0.765 408 A CB 1.122 20.146 19.000 0.041 0.000 1.268 408 A HN 2.304 nan 8.150 nan 0.000 0.438 409 S N 1.065 116.974 115.700 0.348 0.000 4.151 409 S HA -0.255 4.215 4.470 -0.000 0.000 0.603 409 S C 1.754 176.694 174.600 0.568 0.000 1.878 409 S CA 2.483 60.983 58.200 0.500 0.000 4.246 409 S CB -1.768 61.644 63.200 0.353 0.000 0.211 409 S HN 2.505 nan 8.310 nan 0.000 0.469 410 G N 1.113 110.083 108.800 0.284 0.000 2.462 410 G HA2 0.097 4.057 3.960 -0.000 0.000 0.220 410 G HA3 0.097 4.057 3.960 -0.000 0.000 0.220 410 G C 1.600 176.610 174.900 0.184 0.000 1.121 410 G CA 1.242 46.407 45.100 0.108 0.000 0.758 410 G HN 1.452 nan 8.290 nan 0.000 0.559 411 G N -0.585 108.340 108.800 0.208 0.000 2.443 411 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 411 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 411 G C 1.574 176.637 174.900 0.272 0.000 1.131 411 G CA 0.954 46.170 45.100 0.193 0.000 0.775 411 G HN 0.420 nan 8.290 nan 0.000 0.547 412 Y N -0.462 119.985 120.300 0.246 0.000 2.314 412 Y HA 0.072 4.622 4.550 -0.000 0.000 0.294 412 Y C 2.386 178.474 175.900 0.313 0.000 1.119 412 Y CA 0.325 58.578 58.100 0.256 0.000 1.179 412 Y CB -0.270 38.357 38.460 0.279 0.000 1.025 412 Y HN 0.277 nan 8.280 nan 0.000 0.541 413 W N 2.082 123.447 121.300 0.109 0.000 2.355 413 W HA -0.236 4.424 4.660 -0.000 0.000 0.309 413 W C 2.090 178.525 176.519 -0.140 0.000 1.206 413 W CA 2.747 60.057 57.345 -0.058 0.000 1.284 413 W CB -0.697 28.625 29.460 -0.230 0.000 1.145 413 W HN 0.292 nan 8.180 nan 0.000 0.502 414 I N -0.712 120.018 120.570 0.267 0.000 2.916 414 I HA -0.164 4.006 4.170 -0.000 0.000 0.267 414 I C 1.746 177.870 176.117 0.011 0.000 1.263 414 I CA 1.586 62.964 61.300 0.130 0.000 1.471 414 I CB -0.699 37.342 38.000 0.069 0.000 1.089 414 I HN -0.251 nan 8.210 nan 0.000 0.468 415 S N 0.353 116.012 115.700 -0.068 0.000 2.470 415 S HA -0.038 4.431 4.470 -0.000 0.000 0.222 415 S C 1.818 176.295 174.600 -0.206 0.000 1.024 415 S CA 0.967 59.094 58.200 -0.123 0.000 0.931 415 S CB -0.081 63.050 63.200 -0.114 0.000 0.791 415 S HN 0.487 nan 8.310 nan 0.000 0.513 416 T N 3.263 117.619 114.554 -0.329 0.000 2.668 416 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 416 T C -0.827 173.757 174.700 -0.194 0.000 1.041 416 T CA 1.906 63.808 62.100 -0.329 0.000 1.160 416 T CB -1.084 67.573 68.868 -0.352 0.000 0.857 416 T HN 0.411 nan 8.240 nan 0.000 0.455 417 P HA 0.224 nan 4.420 nan 0.000 0.242 417 P C 0.009 177.267 177.300 -0.069 0.000 1.197 417 P CA 0.309 63.352 63.100 -0.096 0.000 0.765 417 P CB -0.190 31.469 31.700 -0.069 0.000 0.936 418 A N 0.700 123.480 122.820 -0.068 0.000 2.351 418 A HA 0.150 4.470 4.320 -0.000 0.000 0.257 418 A C 1.551 179.135 177.584 -0.001 0.000 1.087 418 A CA -0.407 51.613 52.037 -0.028 0.000 0.798 418 A CB -0.052 18.938 19.000 -0.017 0.000 1.033 418 A HN 0.019 nan 8.150 nan 0.000 0.488 419 N N -0.778 117.944 118.700 0.037 0.000 2.104 419 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 419 N C -0.721 174.896 175.510 0.178 0.000 1.024 419 N CA 1.731 54.832 53.050 0.085 0.000 0.853 419 N CB -0.113 38.420 38.487 0.075 0.000 1.008 419 N HN 0.687 nan 8.380 nan 0.000 0.424 420 Y N -0.244 120.046 120.300 -0.016 0.000 2.399 420 Y HA 0.415 4.965 4.550 -0.000 0.000 0.327 420 Y C -1.306 174.592 175.900 -0.003 0.000 1.111 420 Y CA -0.704 57.393 58.100 -0.005 0.000 1.047 420 Y CB 1.155 39.612 38.460 -0.005 0.000 1.259 420 Y HN -0.203 nan 8.280 nan 0.000 0.434 421 I N 6.466 126.934 120.570 -0.170 0.000 2.362 421 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 421 I C -0.737 175.291 176.117 -0.148 0.000 0.994 421 I CA -1.003 60.245 61.300 -0.088 0.000 1.158 421 I CB 1.621 39.598 38.000 -0.039 0.000 1.315 421 I HN 0.388 nan 8.210 nan 0.000 0.451 422 V N 6.115 126.023 119.914 -0.010 0.000 2.581 422 V HA 0.957 5.077 4.120 -0.000 0.000 0.303 422 V C -0.463 175.655 176.094 0.041 0.000 1.041 422 V CA -0.089 62.219 62.300 0.013 0.000 0.907 422 V CB 1.581 33.467 31.823 0.106 0.000 0.994 422 V HN 0.841 nan 8.190 nan 0.000 0.442 423 A N 4.359 127.201 122.820 0.037 0.000 2.498 423 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 423 A C -0.577 177.043 177.584 0.060 0.000 1.075 423 A CA -0.875 51.195 52.037 0.054 0.000 0.714 423 A CB 1.311 20.342 19.000 0.051 0.000 1.299 423 A HN 1.052 nan 8.150 nan 0.000 0.407 424 N N 1.052 119.793 118.700 0.069 0.000 2.508 424 N HA 0.332 5.072 4.740 -0.000 0.000 0.264 424 N C -1.797 173.764 175.510 0.086 0.000 1.216 424 N CA -1.288 51.811 53.050 0.081 0.000 0.943 424 N CB 1.005 39.543 38.487 0.085 0.000 1.113 424 N HN 0.258 nan 8.380 nan 0.000 0.447 425 P HA -0.079 nan 4.420 nan 0.000 0.219 425 P C 0.023 177.399 177.300 0.126 0.000 1.146 425 P CA 1.221 64.382 63.100 0.102 0.000 0.808 425 P CB 0.289 32.053 31.700 0.108 0.000 0.779 426 S N -2.155 113.626 115.700 0.135 0.000 2.597 426 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 426 S C 0.688 175.352 174.600 0.107 0.000 0.955 426 S CA 0.160 58.453 58.200 0.155 0.000 0.933 426 S CB -0.646 62.664 63.200 0.183 0.000 0.788 426 S HN 0.154 nan 8.310 nan 0.000 0.488 427 T N 2.789 117.392 114.554 0.080 0.000 2.919 427 T HA 0.311 4.661 4.350 -0.000 0.000 0.302 427 T C -0.091 174.617 174.700 0.015 0.000 1.031 427 T CA 0.132 62.259 62.100 0.045 0.000 1.127 427 T CB 0.430 69.331 68.868 0.055 0.000 0.952 427 T HN 0.178 nan 8.240 nan 0.000 0.540 428 L N 2.690 123.881 121.223 -0.054 0.000 2.282 428 L HA 0.604 4.944 4.340 -0.000 0.000 0.288 428 L C 0.594 177.417 176.870 -0.078 0.000 1.033 428 L CA -0.348 54.404 54.840 -0.146 0.000 0.807 428 L CB 1.669 43.508 42.059 -0.366 0.000 1.209 428 L HN 0.707 nan 8.230 nan 0.000 0.423 429 T N 0.880 115.405 114.554 -0.048 0.000 2.612 429 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 429 T C 0.253 174.938 174.700 -0.024 0.000 1.148 429 T CA 0.573 62.676 62.100 0.005 0.000 1.077 429 T CB 1.071 69.970 68.868 0.052 0.000 1.591 429 T HN 0.924 nan 8.240 nan 0.000 0.479 430 G N 1.244 109.972 108.800 -0.120 0.000 2.561 430 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.289 430 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.289 430 G C 0.600 175.452 174.900 -0.080 0.000 1.169 430 G CA 1.084 46.097 45.100 -0.145 0.000 0.980 430 G HN 2.145 nan 8.290 nan 0.000 0.550 431 S N -1.287 114.356 115.700 -0.096 0.000 3.706 431 S HA -0.219 4.251 4.470 -0.000 0.000 0.363 431 S C 0.495 175.125 174.600 0.051 0.000 0.999 431 S CA 1.139 59.329 58.200 -0.018 0.000 1.143 431 S CB -1.671 61.545 63.200 0.027 0.000 0.902 431 S HN 1.352 nan 8.310 nan 0.000 0.476 432 I N 2.053 122.564 120.570 -0.099 0.000 2.406 432 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 432 I C 1.126 177.210 176.117 -0.055 0.000 1.101 432 I CA 0.900 61.948 61.300 -0.420 0.000 1.334 432 I CB 0.349 37.986 38.000 -0.605 0.000 1.421 432 I HN 0.515 nan 8.210 nan 0.000 0.513 433 G N 6.665 115.602 108.800 0.227 0.000 2.356 433 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 433 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 433 G C -1.821 173.449 174.900 0.617 0.000 1.423 433 G CA -0.518 44.889 45.100 0.513 0.000 0.806 433 G HN 0.367 nan 8.290 nan 0.000 0.527 434 I N -0.005 120.895 120.570 0.550 0.000 2.827 434 I HA 0.778 4.948 4.170 -0.000 0.000 0.298 434 I C -1.729 174.651 176.117 0.438 0.000 1.235 434 I CA -1.116 60.472 61.300 0.481 0.000 1.021 434 I CB 2.308 40.586 38.000 0.463 0.000 1.259 434 I HN 0.857 nan 8.210 nan 0.000 0.427 435 F N 4.564 124.606 119.950 0.153 0.000 2.688 435 F HA 0.837 5.364 4.527 -0.000 0.000 0.308 435 F C -1.003 174.851 175.800 0.090 0.000 1.117 435 F CA -0.526 57.543 58.000 0.115 0.000 0.976 435 F CB 1.278 40.329 39.000 0.085 0.000 1.291 435 F HN 0.435 nan 8.300 nan 0.000 0.439 436 G N 1.363 110.223 108.800 0.100 0.000 2.612 436 G HA2 0.662 4.622 3.960 -0.000 0.000 0.298 436 G HA3 0.662 4.622 3.960 -0.000 0.000 0.298 436 G C -2.330 172.683 174.900 0.189 0.000 1.336 436 G CA -1.212 43.893 45.100 0.008 0.000 0.953 436 G HN 0.901 nan 8.290 nan 0.000 0.482 437 V N 2.175 122.126 119.914 0.061 0.000 2.531 437 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 437 V C -0.806 175.262 176.094 -0.044 0.000 1.034 437 V CA -0.896 61.347 62.300 -0.095 0.000 0.865 437 V CB 1.660 33.186 31.823 -0.496 0.000 0.995 437 V HN 0.595 nan 8.190 nan 0.000 0.424 438 I N 4.174 124.769 120.570 0.042 0.000 2.389 438 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 438 I C 0.378 176.555 176.117 0.099 0.000 0.999 438 I CA -0.105 61.262 61.300 0.112 0.000 1.129 438 I CB 2.005 40.146 38.000 0.235 0.000 1.288 438 I HN 0.828 nan 8.210 nan 0.000 0.444 439 T N 2.002 116.597 114.554 0.069 0.000 2.824 439 T HA 0.764 5.114 4.350 -0.000 0.000 0.280 439 T C 0.050 174.805 174.700 0.093 0.000 0.995 439 T CA -0.651 61.494 62.100 0.076 0.000 1.009 439 T CB 1.745 70.673 68.868 0.101 0.000 0.955 439 T HN 0.654 nan 8.240 nan 0.000 0.452 440 T N -1.113 113.493 114.554 0.086 0.000 2.893 440 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 440 T C 0.556 175.282 174.700 0.044 0.000 1.028 440 T CA -0.501 61.647 62.100 0.079 0.000 0.995 440 T CB 1.584 70.523 68.868 0.119 0.000 1.051 440 T HN 1.166 nan 8.240 nan 0.000 0.470 441 V N -0.172 119.762 119.914 0.033 0.000 3.006 441 V HA 0.326 4.446 4.120 -0.000 0.000 0.357 441 V C 1.747 177.844 176.094 0.005 0.000 1.377 441 V CA 0.139 62.448 62.300 0.014 0.000 1.198 441 V CB -0.409 31.417 31.823 0.005 0.000 1.216 441 V HN 0.963 nan 8.190 nan 0.000 0.520 442 E N 1.665 121.877 120.200 0.020 0.000 2.085 442 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 442 E C 1.145 177.745 176.600 0.001 0.000 0.994 442 E CA 2.008 58.418 56.400 0.017 0.000 0.801 442 E CB -0.574 29.153 29.700 0.044 0.000 0.743 442 E HN 0.626 nan 8.360 nan 0.000 0.453 443 N N 0.836 119.540 118.700 0.007 0.000 2.396 443 N HA -0.011 4.729 4.740 -0.000 0.000 0.180 443 N C 1.812 177.310 175.510 -0.019 0.000 1.028 443 N CA 1.062 54.112 53.050 0.001 0.000 0.893 443 N CB -0.010 38.483 38.487 0.010 0.000 0.967 443 N HN 0.191 nan 8.380 nan 0.000 0.440 444 S N 1.463 117.149 115.700 -0.024 0.000 2.335 444 S HA 0.059 4.529 4.470 -0.000 0.000 0.217 444 S C 2.170 176.737 174.600 -0.056 0.000 1.032 444 S CA 0.480 58.661 58.200 -0.031 0.000 0.985 444 S CB -0.415 62.770 63.200 -0.025 0.000 0.896 444 S HN 0.183 nan 8.310 nan 0.000 0.445 445 L N 1.751 122.931 121.223 -0.072 0.000 1.997 445 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 445 L C 2.482 179.222 176.870 -0.216 0.000 1.074 445 L CA 2.032 56.797 54.840 -0.125 0.000 0.763 445 L CB -0.882 41.106 42.059 -0.117 0.000 0.890 445 L HN 0.377 nan 8.230 nan 0.000 0.434 446 D N -0.397 119.874 120.400 -0.215 0.000 2.271 446 D HA -0.198 4.441 4.640 -0.000 0.000 0.207 446 D C 1.980 178.207 176.300 -0.123 0.000 0.983 446 D CA 1.322 55.167 54.000 -0.259 0.000 0.878 446 D CB 0.121 40.913 40.800 -0.013 0.000 0.920 446 D HN 0.391 nan 8.370 nan 0.000 0.479 447 S N -0.456 115.196 115.700 -0.080 0.000 2.511 447 S HA 0.015 4.485 4.470 -0.000 0.000 0.214 447 S C 1.701 176.278 174.600 -0.038 0.000 0.997 447 S CA -0.195 57.985 58.200 -0.034 0.000 0.908 447 S CB -0.584 62.605 63.200 -0.018 0.000 0.803 447 S HN 0.523 nan 8.310 nan 0.000 0.504 448 I N -1.223 119.309 120.570 -0.063 0.000 3.858 448 I HA 0.581 4.751 4.170 -0.000 0.000 0.325 448 I C 1.104 177.187 176.117 -0.056 0.000 1.403 448 I CA -0.088 61.182 61.300 -0.049 0.000 1.169 448 I CB -0.718 37.255 38.000 -0.044 0.000 1.077 448 I HN 0.232 nan 8.210 nan 0.000 0.403 449 G N 1.617 110.374 108.800 -0.073 0.000 2.305 449 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.287 449 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.287 449 G C -0.021 174.811 174.900 -0.112 0.000 1.036 449 G CA 0.413 45.487 45.100 -0.043 0.000 0.887 449 G HN 0.393 nan 8.290 nan 0.000 0.505 450 V N 1.379 121.121 119.914 -0.287 0.000 2.581 450 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 450 V C 0.265 176.056 176.094 -0.505 0.000 1.041 450 V CA -0.864 61.294 62.300 -0.236 0.000 0.907 450 V CB 1.793 33.545 31.823 -0.118 0.000 0.994 450 V HN 0.447 nan 8.190 nan 0.000 0.442 451 H N 1.296 120.370 119.070 0.006 0.000 2.977 451 H HA 0.639 5.195 4.556 -0.000 0.000 0.350 451 H C -0.572 174.760 175.328 0.008 0.000 1.238 451 H CA -0.513 55.539 56.048 0.007 0.000 1.124 451 H CB 2.526 32.292 29.762 0.007 0.000 1.866 451 H HN 0.716 nan 8.280 nan 0.000 0.550 452 T N -1.005 113.638 114.554 0.148 0.000 2.893 452 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 452 T C -0.656 174.085 174.700 0.069 0.000 1.028 452 T CA -0.736 61.413 62.100 0.081 0.000 0.995 452 T CB 2.766 71.665 68.868 0.052 0.000 1.051 452 T HN 0.498 nan 8.240 nan 0.000 0.470 453 D N -0.693 119.734 120.400 0.045 0.000 2.596 453 D HA 0.822 5.462 4.640 -0.000 0.000 0.262 453 D C -0.082 176.230 176.300 0.020 0.000 1.210 453 D CA 0.337 54.355 54.000 0.030 0.000 0.873 453 D CB 2.031 42.844 40.800 0.022 0.000 1.408 453 D HN 1.138 nan 8.370 nan 0.000 0.441 454 G N -1.056 107.752 108.800 0.014 0.000 2.335 454 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 454 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 454 G C -1.445 173.460 174.900 0.007 0.000 1.261 454 G CA 0.048 45.154 45.100 0.010 0.000 0.871 454 G HN 1.016 nan 8.290 nan 0.000 0.491 455 V N -2.077 117.840 119.914 0.005 0.000 3.040 455 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 455 V C -0.264 175.831 176.094 0.002 0.000 1.115 455 V CA -0.011 62.291 62.300 0.003 0.000 0.998 455 V CB 1.495 33.319 31.823 0.001 0.000 1.042 455 V HN 2.147 nan 8.190 nan 0.000 0.433 456 S N -0.079 115.622 115.700 0.001 0.000 2.536 456 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 456 S C 0.445 175.043 174.600 -0.002 0.000 1.134 456 S CA 0.045 58.244 58.200 -0.001 0.000 0.897 456 S CB 1.416 64.615 63.200 -0.001 0.000 1.094 456 S HN 1.578 nan 8.310 nan 0.000 0.473 457 T N -1.411 113.141 114.554 -0.004 0.000 3.055 457 T HA 0.277 4.627 4.350 -0.000 0.000 0.265 457 T C 0.724 175.420 174.700 -0.006 0.000 1.111 457 T CA 0.767 62.864 62.100 -0.005 0.000 1.118 457 T CB -0.263 68.601 68.868 -0.006 0.000 0.909 457 T HN 1.104 nan 8.240 nan 0.000 0.501 458 S N 0.770 116.466 115.700 -0.007 0.000 2.542 458 S HA 0.419 4.888 4.470 -0.000 0.000 0.276 458 S C -2.580 172.014 174.600 -0.009 0.000 1.148 458 S CA -1.126 57.069 58.200 -0.008 0.000 0.886 458 S CB 1.968 65.161 63.200 -0.011 0.000 1.109 458 S HN -0.110 nan 8.310 nan 0.000 0.458 459 P HA -0.060 nan 4.420 nan 0.000 0.221 459 P C 1.437 178.728 177.300 -0.016 0.000 1.145 459 P CA 0.554 63.649 63.100 -0.009 0.000 0.795 459 P CB 0.024 31.719 31.700 -0.008 0.000 0.775 460 L N -0.320 120.891 121.223 -0.020 0.000 2.275 460 L HA -0.023 4.316 4.340 -0.000 0.000 0.215 460 L C 2.305 179.160 176.870 -0.025 0.000 1.119 460 L CA 1.291 56.115 54.840 -0.027 0.000 0.790 460 L CB -1.747 40.295 42.059 -0.029 0.000 0.919 460 L HN -0.043 nan 8.230 nan 0.000 0.443 461 A N -2.376 120.434 122.820 -0.018 0.000 2.345 461 A HA 0.052 4.372 4.320 -0.000 0.000 0.225 461 A C 1.085 178.663 177.584 -0.010 0.000 1.243 461 A CA 0.047 52.075 52.037 -0.015 0.000 0.875 461 A CB -0.214 18.778 19.000 -0.012 0.000 0.929 461 A HN 0.189 nan 8.150 nan 0.000 0.502 462 D N 0.743 121.138 120.400 -0.009 0.000 3.058 462 D HA 0.300 4.940 4.640 -0.000 0.000 0.272 462 D C -1.089 175.210 176.300 -0.001 0.000 1.350 462 D CA 0.330 54.328 54.000 -0.002 0.000 0.863 462 D CB 0.510 41.310 40.800 -0.000 0.000 1.064 462 D HN 0.017 nan 8.370 nan 0.000 0.488 463 V N 1.580 121.492 119.914 -0.003 0.000 2.340 463 V HA 0.326 4.446 4.120 -0.000 0.000 0.277 463 V C -0.053 176.043 176.094 0.005 0.000 1.017 463 V CA -0.387 61.911 62.300 -0.003 0.000 0.820 463 V CB 1.248 33.060 31.823 -0.018 0.000 1.028 463 V HN 0.298 nan 8.190 nan 0.000 0.436 464 S N 3.652 119.361 115.700 0.015 0.000 2.705 464 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 464 S C 0.636 175.254 174.600 0.030 0.000 1.174 464 S CA -0.596 57.615 58.200 0.018 0.000 0.823 464 S CB 1.762 64.970 63.200 0.013 0.000 1.162 464 S HN 0.382 nan 8.310 nan 0.000 0.487 465 I N 1.128 121.715 120.570 0.029 0.000 2.493 465 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 465 I C 2.056 178.194 176.117 0.035 0.000 1.160 465 I CA 1.870 63.192 61.300 0.036 0.000 1.445 465 I CB -0.135 37.883 38.000 0.030 0.000 1.086 465 I HN 0.959 nan 8.210 nan 0.000 0.433 466 T N -1.790 112.780 114.554 0.027 0.000 3.086 466 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 466 T C 0.687 175.406 174.700 0.032 0.000 1.074 466 T CA -0.442 61.671 62.100 0.023 0.000 0.988 466 T CB -0.079 68.798 68.868 0.015 0.000 0.988 466 T HN 0.083 nan 8.240 nan 0.000 0.530 467 R N 1.201 121.724 120.500 0.040 0.000 2.599 467 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 467 R C -0.137 176.200 176.300 0.062 0.000 0.963 467 R CA -0.666 55.461 56.100 0.046 0.000 0.883 467 R CB 1.522 31.843 30.300 0.036 0.000 1.171 467 R HN 0.293 nan 8.270 nan 0.000 0.450 468 A N 2.652 125.514 122.820 0.070 0.000 2.616 468 A HA -0.093 4.226 4.320 -0.000 0.000 0.234 468 A C 0.104 177.732 177.584 0.074 0.000 1.024 468 A CA 0.061 52.154 52.037 0.093 0.000 0.758 468 A CB -0.094 18.953 19.000 0.079 0.000 0.939 468 A HN 0.605 nan 8.150 nan 0.000 0.510 469 L N 5.572 126.847 121.223 0.086 0.000 2.278 469 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 469 L C -2.115 174.729 176.870 -0.044 0.000 1.072 469 L CA -1.625 53.198 54.840 -0.027 0.000 0.819 469 L CB 0.816 42.755 42.059 -0.200 0.000 1.176 469 L HN 0.412 nan 8.230 nan 0.000 0.435 470 P HA 0.171 nan 4.420 nan 0.000 0.268 470 P C -2.144 175.143 177.300 -0.021 0.000 1.205 470 P CA -1.188 61.905 63.100 -0.012 0.000 0.771 470 P CB 0.093 31.786 31.700 -0.011 0.000 0.858 471 P HA -0.204 nan 4.420 nan 0.000 0.217 471 P C 1.000 178.295 177.300 -0.008 0.000 1.148 471 P CA 1.584 64.688 63.100 0.006 0.000 0.828 471 P CB 0.183 31.894 31.700 0.018 0.000 0.783 472 E N 0.210 120.401 120.200 -0.015 0.000 2.077 472 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 472 E C 2.302 178.874 176.600 -0.046 0.000 0.989 472 E CA 1.639 58.025 56.400 -0.024 0.000 0.800 472 E CB -1.071 28.616 29.700 -0.021 0.000 0.746 472 E HN 0.213 nan 8.360 nan 0.000 0.452 473 A N 0.536 123.322 122.820 -0.057 0.000 1.968 473 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 473 A C 2.041 179.543 177.584 -0.137 0.000 1.169 473 A CA 1.259 53.242 52.037 -0.090 0.000 0.638 473 A CB -0.351 18.601 19.000 -0.081 0.000 0.812 473 A HN 0.180 nan 8.150 nan 0.000 0.446 474 Q N -0.273 119.472 119.800 -0.092 0.000 2.020 474 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 474 Q C 0.663 176.606 176.000 -0.096 0.000 0.982 474 Q CA 0.657 56.429 55.803 -0.052 0.000 0.838 474 Q CB -0.384 28.399 28.738 0.075 0.000 0.899 474 Q HN 0.622 nan 8.270 nan 0.000 0.423 479 L N 0.491 121.676 121.223 -0.063 0.000 2.093 479 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 479 L C 1.963 178.821 176.870 -0.021 0.000 1.085 479 L CA 2.148 56.973 54.840 -0.026 0.000 0.755 479 L CB -0.339 41.700 42.059 -0.033 0.000 0.904 479 L HN 0.285 nan 8.230 nan 0.000 0.435 480 S N -0.873 114.788 115.700 -0.065 0.000 2.387 480 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 480 S C 1.905 176.509 174.600 0.006 0.000 1.026 480 S CA 0.877 59.051 58.200 -0.043 0.000 0.972 480 S CB -0.191 62.956 63.200 -0.088 0.000 0.814 480 S HN 0.296 nan 8.310 nan 0.000 0.477 481 I N 2.142 122.717 120.570 0.008 0.000 2.142 481 I HA -0.110 4.060 4.170 -0.000 0.000 0.240 481 I C 2.318 178.528 176.117 0.155 0.000 1.078 481 I CA 1.339 62.694 61.300 0.093 0.000 1.343 481 I CB -1.568 36.507 38.000 0.126 0.000 1.046 481 I HN 0.384 nan 8.210 nan 0.000 0.405 482 E N 0.413 120.684 120.200 0.119 0.000 2.070 482 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 482 E C 2.068 178.778 176.600 0.183 0.000 1.004 482 E CA 1.459 57.944 56.400 0.141 0.000 0.805 482 E CB -0.302 29.451 29.700 0.089 0.000 0.744 482 E HN 0.489 nan 8.360 nan 0.000 0.451 483 N N 0.569 119.347 118.700 0.129 0.000 2.058 483 N HA -0.143 4.596 4.740 -0.000 0.000 0.191 483 N C 2.083 177.688 175.510 0.158 0.000 1.037 483 N CA 1.644 54.766 53.050 0.121 0.000 0.848 483 N CB -0.242 38.288 38.487 0.071 0.000 1.021 483 N HN 0.165 nan 8.380 nan 0.000 0.422 484 G N -0.674 108.231 108.800 0.174 0.000 2.432 484 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 484 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 484 G C 1.432 176.529 174.900 0.329 0.000 1.135 484 G CA 0.534 45.770 45.100 0.228 0.000 0.767 484 G HN 0.466 nan 8.290 nan 0.000 0.550 485 Y N 1.024 121.462 120.300 0.231 0.000 2.207 485 Y HA -0.064 4.485 4.550 -0.000 0.000 0.287 485 Y C 2.719 178.746 175.900 0.211 0.000 1.156 485 Y CA 2.063 60.322 58.100 0.264 0.000 1.182 485 Y CB 0.011 38.588 38.460 0.196 0.000 0.979 485 Y HN 0.151 nan 8.280 nan 0.000 0.521 486 K N -0.399 120.112 120.400 0.186 0.000 2.076 486 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 486 K C 2.296 178.897 176.600 0.001 0.000 1.051 486 K CA 0.963 57.297 56.287 0.078 0.000 0.949 486 K CB -0.093 32.479 32.500 0.120 0.000 0.726 486 K HN 0.096 nan 8.250 nan 0.000 0.443 487 R N 0.422 120.951 120.500 0.048 0.000 2.091 487 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 487 R C 1.964 178.183 176.300 -0.134 0.000 1.136 487 R CA 1.518 57.614 56.100 -0.007 0.000 0.959 487 R CB -0.820 29.530 30.300 0.082 0.000 0.856 487 R HN 0.153 nan 8.270 nan 0.000 0.437 488 F N 1.385 121.150 119.950 -0.310 0.000 2.051 488 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 488 F C 2.053 177.600 175.800 -0.421 0.000 1.122 488 F CA 1.542 59.241 58.000 -0.501 0.000 1.201 488 F CB -0.930 37.921 39.000 -0.249 0.000 0.978 488 F HN 0.167 nan 8.300 nan 0.000 0.472 489 I N -2.802 117.620 120.570 -0.247 0.000 2.454 489 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 489 I C 1.925 177.959 176.117 -0.138 0.000 1.156 489 I CA 1.730 62.873 61.300 -0.260 0.000 1.433 489 I CB -1.264 36.542 38.000 -0.324 0.000 1.082 489 I HN 0.007 nan 8.210 nan 0.000 0.432 490 T N 1.919 116.402 114.554 -0.119 0.000 2.737 490 T HA -0.013 4.336 4.350 -0.000 0.000 0.265 490 T C 2.008 176.636 174.700 -0.121 0.000 1.038 490 T CA 1.449 63.494 62.100 -0.092 0.000 1.144 490 T CB -0.355 68.473 68.868 -0.066 0.000 0.866 490 T HN 0.317 nan 8.240 nan 0.000 0.434 491 L N 0.784 121.896 121.223 -0.184 0.000 2.051 491 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 491 L C 2.526 179.286 176.870 -0.183 0.000 1.076 491 L CA 1.258 55.952 54.840 -0.244 0.000 0.758 491 L CB -0.427 41.344 42.059 -0.480 0.000 0.890 491 L HN 0.183 nan 8.230 nan 0.000 0.433 492 V N -0.701 119.137 119.914 -0.126 0.000 2.302 492 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 492 V C 2.633 178.683 176.094 -0.073 0.000 1.036 492 V CA 1.574 63.834 62.300 -0.066 0.000 1.020 492 V CB -0.731 31.102 31.823 0.017 0.000 0.657 492 V HN 0.488 nan 8.190 nan 0.000 0.453 493 A N 0.196 122.975 122.820 -0.070 0.000 1.948 493 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 493 A C 1.910 179.454 177.584 -0.066 0.000 1.177 493 A CA 2.177 54.181 52.037 -0.054 0.000 0.636 493 A CB -0.644 18.333 19.000 -0.039 0.000 0.815 493 A HN 0.586 nan 8.150 nan 0.000 0.449 494 D N -0.042 120.309 120.400 -0.081 0.000 2.178 494 D HA 0.007 4.647 4.640 -0.000 0.000 0.202 494 D C 2.051 178.260 176.300 -0.152 0.000 0.974 494 D CA 1.398 55.348 54.000 -0.084 0.000 0.841 494 D CB -0.347 40.408 40.800 -0.075 0.000 0.953 494 D HN 0.476 nan 8.370 nan 0.000 0.478 495 A N 0.445 123.159 122.820 -0.177 0.000 2.021 495 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 495 A C 1.507 178.885 177.584 -0.343 0.000 1.163 495 A CA 0.671 52.571 52.037 -0.228 0.000 0.676 495 A CB 0.207 19.092 19.000 -0.192 0.000 0.818 495 A HN -0.036 nan 8.150 nan 0.000 0.453 496 R N -0.235 120.093 120.500 -0.287 0.000 2.700 496 R HA 0.149 4.489 4.340 -0.000 0.000 0.399 496 R C -0.819 175.385 176.300 -0.161 0.000 1.115 496 R CA -0.514 55.445 56.100 -0.235 0.000 1.058 496 R CB -0.550 29.706 30.300 -0.074 0.000 1.389 496 R HN 0.574 nan 8.270 nan 0.000 0.582 497 H N -0.523 118.538 119.070 -0.014 0.000 2.527 497 H HA -0.179 4.377 4.556 -0.000 0.000 0.321 497 H C 0.187 175.506 175.328 -0.014 0.000 1.092 497 H CA 1.099 57.139 56.048 -0.013 0.000 1.118 497 H CB -1.221 28.535 29.762 -0.010 0.000 1.536 497 H HN 0.252 nan 8.280 nan 0.000 0.407 498 S N -0.851 114.874 115.700 0.041 0.000 2.921 498 S HA 0.737 5.207 4.470 -0.000 0.000 0.315 498 S C 0.121 174.730 174.600 0.014 0.000 1.087 498 S CA 0.090 58.305 58.200 0.026 0.000 0.877 498 S CB 2.022 65.224 63.200 0.004 0.000 1.340 498 S HN 0.495 nan 8.310 nan 0.000 0.622 499 T N -0.189 114.370 114.554 0.009 0.000 2.924 499 T HA 0.564 4.914 4.350 -0.000 0.000 0.291 499 T C -2.425 172.276 174.700 0.003 0.000 1.045 499 T CA -1.724 60.380 62.100 0.007 0.000 1.015 499 T CB 1.109 69.986 68.868 0.014 0.000 1.103 499 T HN 0.248 nan 8.240 nan 0.000 0.496 500 P HA -0.159 nan 4.420 nan 0.000 0.215 500 P C 1.396 178.714 177.300 0.030 0.000 1.163 500 P CA 1.246 64.350 63.100 0.006 0.000 0.894 500 P CB 0.151 31.860 31.700 0.014 0.000 0.791 501 E N -1.230 118.991 120.200 0.036 0.000 2.153 501 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 501 E C 2.077 178.703 176.600 0.043 0.000 0.988 501 E CA 0.917 57.345 56.400 0.047 0.000 0.811 501 E CB -0.127 29.596 29.700 0.039 0.000 0.746 501 E HN 0.154 nan 8.360 nan 0.000 0.466 502 Q N -0.104 119.713 119.800 0.028 0.000 2.096 502 Q HA -0.058 4.282 4.340 -0.000 0.000 0.197 502 Q C 2.105 178.117 176.000 0.020 0.000 0.964 502 Q CA 0.659 56.474 55.803 0.020 0.000 0.838 502 Q CB -0.031 28.712 28.738 0.009 0.000 0.906 502 Q HN 0.347 nan 8.270 nan 0.000 0.444 503 I N 1.250 121.827 120.570 0.013 0.000 2.614 503 I HA -0.206 3.964 4.170 -0.000 0.000 0.258 503 I C 1.669 177.811 176.117 0.041 0.000 1.189 503 I CA 1.112 62.415 61.300 0.004 0.000 1.462 503 I CB -0.866 37.115 38.000 -0.031 0.000 1.092 503 I HN 0.197 nan 8.210 nan 0.000 0.442 504 D N 1.083 121.529 120.400 0.077 0.000 2.183 504 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 504 D C 1.986 178.377 176.300 0.151 0.000 0.969 504 D CA 0.992 55.084 54.000 0.153 0.000 0.842 504 D CB 0.226 41.131 40.800 0.175 0.000 0.957 504 D HN 0.093 nan 8.370 nan 0.000 0.484 505 K N 0.000 120.464 120.400 0.107 0.000 2.442 505 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 505 K C 1.315 177.990 176.600 0.125 0.000 1.042 505 K CA 0.688 57.037 56.287 0.103 0.000 0.958 505 K CB 0.187 32.724 32.500 0.062 0.000 0.766 505 K HN 0.526 nan 8.250 nan 0.000 0.474 506 I N -5.074 115.578 120.570 0.137 0.000 4.026 506 I HA 0.340 4.510 4.170 -0.000 0.000 0.324 506 I C 0.659 176.952 176.117 0.293 0.000 1.474 506 I CA -0.481 60.955 61.300 0.226 0.000 1.107 506 I CB 0.904 38.946 38.000 0.069 0.000 1.345 506 I HN -0.187 nan 8.210 nan 0.000 0.531 507 A N 0.475 123.416 122.820 0.203 0.000 3.078 507 A HA 0.444 4.764 4.320 -0.000 0.000 0.206 507 A C 0.589 178.315 177.584 0.237 0.000 1.967 507 A CA 0.170 52.302 52.037 0.158 0.000 1.845 507 A CB 0.002 19.063 19.000 0.101 0.000 1.345 507 A HN 0.309 nan 8.150 nan 0.000 0.393 508 Q N -1.177 118.813 119.800 0.317 0.000 2.435 508 Q HA -0.239 4.101 4.340 -0.000 0.000 0.312 508 Q C 0.937 177.115 176.000 0.296 0.000 1.333 508 Q CA 1.474 57.450 55.803 0.289 0.000 0.883 508 Q CB -2.373 26.548 28.738 0.306 0.000 1.170 508 Q HN 2.138 nan 8.270 nan 0.000 0.443 509 G N -0.209 108.731 108.800 0.234 0.000 2.205 509 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.269 509 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.269 509 G C 0.114 175.052 174.900 0.064 0.000 0.977 509 G CA 0.756 45.953 45.100 0.162 0.000 0.652 509 G HN 0.688 nan 8.290 nan 0.000 0.539 510 H N 0.524 119.529 119.070 -0.108 0.000 3.046 510 H HA 0.344 4.900 4.556 -0.000 0.000 0.303 510 H C 0.667 175.523 175.328 -0.787 0.000 1.002 510 H CA 0.891 56.605 56.048 -0.556 0.000 1.460 510 H CB 0.904 30.070 29.762 -0.993 0.000 1.493 510 H HN 0.399 nan 8.280 nan 0.000 0.559 511 V N 6.787 126.400 119.914 -0.501 0.000 2.686 511 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 511 V C -1.101 174.780 176.094 -0.356 0.000 1.057 511 V CA -0.409 61.664 62.300 -0.378 0.000 1.012 511 V CB 0.793 32.416 31.823 -0.334 0.000 1.006 511 V HN 0.749 nan 8.190 nan 0.000 0.477 512 W N 3.244 124.528 121.300 -0.027 0.000 3.129 512 W HA 0.556 5.216 4.660 -0.000 0.000 0.333 512 W C 0.290 176.786 176.519 -0.037 0.000 1.141 512 W CA -0.562 56.785 57.345 0.003 0.000 1.224 512 W CB 1.838 31.262 29.460 -0.061 0.000 1.393 512 W HN 0.908 nan 8.180 nan 0.000 0.499 513 T N -1.206 113.530 114.554 0.302 0.000 2.791 513 T HA 0.149 4.499 4.350 -0.000 0.000 0.323 513 T C 1.297 176.077 174.700 0.135 0.000 1.082 513 T CA 0.348 62.562 62.100 0.190 0.000 1.084 513 T CB 0.962 69.967 68.868 0.227 0.000 0.992 513 T HN 0.705 nan 8.240 nan 0.000 0.547 514 G N -0.037 108.819 108.800 0.094 0.000 2.450 514 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.220 514 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.220 514 G C 1.405 176.327 174.900 0.037 0.000 1.130 514 G CA 1.058 46.194 45.100 0.060 0.000 0.760 514 G HN 0.901 nan 8.290 nan 0.000 0.557 515 Q N 0.148 119.984 119.800 0.059 0.000 2.046 515 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 515 Q C 1.919 177.907 176.000 -0.019 0.000 0.975 515 Q CA 1.768 57.591 55.803 0.033 0.000 0.836 515 Q CB -0.120 28.657 28.738 0.065 0.000 0.896 515 Q HN 0.313 nan 8.270 nan 0.000 0.428 516 D N 0.109 120.507 120.400 -0.002 0.000 2.178 516 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 516 D C 1.726 177.830 176.300 -0.326 0.000 0.974 516 D CA 1.177 55.088 54.000 -0.149 0.000 0.841 516 D CB -0.309 40.475 40.800 -0.027 0.000 0.953 516 D HN 0.430 nan 8.370 nan 0.000 0.478 517 A N 1.102 123.813 122.820 -0.182 0.000 1.873 517 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 517 A C 2.087 179.556 177.584 -0.191 0.000 1.193 517 A CA 2.290 54.201 52.037 -0.211 0.000 0.629 517 A CB -0.544 18.409 19.000 -0.079 0.000 0.826 517 A HN 0.181 nan 8.150 nan 0.000 0.447 518 K N -0.137 120.189 120.400 -0.123 0.000 1.977 518 K HA -0.117 4.203 4.320 -0.000 0.000 0.218 518 K C 2.057 178.578 176.600 -0.132 0.000 1.051 518 K CA 2.117 58.341 56.287 -0.105 0.000 0.953 518 K CB -0.768 31.693 32.500 -0.065 0.000 0.727 518 K HN 0.364 nan 8.250 nan 0.000 0.445 519 A N 1.301 124.034 122.820 -0.144 0.000 1.969 519 A HA -0.311 4.009 4.320 -0.000 0.000 0.223 519 A C 1.642 179.102 177.584 -0.206 0.000 1.218 519 A CA 2.512 54.450 52.037 -0.165 0.000 0.667 519 A CB -1.164 17.722 19.000 -0.189 0.000 0.826 519 A HN 0.817 nan 8.150 nan 0.000 0.472 520 N N -2.963 115.567 118.700 -0.285 0.000 2.205 520 N HA 0.336 5.076 4.740 -0.000 0.000 0.201 520 N C 0.944 176.341 175.510 -0.188 0.000 1.128 520 N CA 0.815 53.697 53.050 -0.280 0.000 0.867 520 N CB 0.636 38.862 38.487 -0.435 0.000 0.996 520 N HN 0.804 nan 8.380 nan 0.000 0.503 521 G N 1.343 110.055 108.800 -0.147 0.000 2.179 521 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 521 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 521 G C 0.674 175.539 174.900 -0.058 0.000 0.990 521 G CA 0.117 45.165 45.100 -0.087 0.000 0.646 521 G HN 0.249 nan 8.290 nan 0.000 0.517 522 L N -0.362 120.811 121.223 -0.083 0.000 2.217 522 L HA 0.270 4.610 4.340 -0.000 0.000 0.211 522 L C 1.054 177.971 176.870 0.079 0.000 1.107 522 L CA 0.822 55.669 54.840 0.011 0.000 0.783 522 L CB -0.013 41.936 42.059 -0.184 0.000 0.919 522 L HN 0.198 nan 8.230 nan 0.000 0.442 523 V N -0.747 119.151 119.914 -0.026 0.000 2.823 523 V HA 0.169 4.289 4.120 -0.000 0.000 0.312 523 V C 0.003 176.017 176.094 -0.134 0.000 1.072 523 V CA -0.586 61.685 62.300 -0.048 0.000 0.937 523 V CB 2.389 34.194 31.823 -0.029 0.000 1.013 523 V HN 0.000 nan 8.190 nan 0.000 0.430 524 D N 1.552 121.792 120.400 -0.265 0.000 2.305 524 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 524 D C 0.643 176.727 176.300 -0.361 0.000 0.974 524 D CA 1.159 54.897 54.000 -0.436 0.000 0.871 524 D CB 0.875 41.028 40.800 -1.079 0.000 0.947 524 D HN 0.623 nan 8.370 nan 0.000 0.516 525 S N -0.635 114.911 115.700 -0.258 0.000 2.608 525 S HA 0.316 4.786 4.470 -0.000 0.000 0.285 525 S C -1.346 173.238 174.600 -0.026 0.000 1.108 525 S CA -0.968 57.179 58.200 -0.090 0.000 0.858 525 S CB 0.271 63.481 63.200 0.016 0.000 1.077 525 S HN -0.019 nan 8.310 nan 0.000 0.450 526 L N 2.876 124.109 121.223 0.018 0.000 2.349 526 L HA 0.781 5.120 4.340 -0.000 0.000 0.275 526 L C 1.165 178.077 176.870 0.070 0.000 1.115 526 L CA 0.477 55.342 54.840 0.043 0.000 0.820 526 L CB 0.698 42.784 42.059 0.045 0.000 1.135 526 L HN 1.214 nan 8.230 nan 0.000 0.445 527 G N 2.107 110.953 108.800 0.077 0.000 2.360 527 G HA2 0.321 4.281 3.960 -0.000 0.000 0.276 527 G HA3 0.321 4.281 3.960 -0.000 0.000 0.276 527 G C -2.152 172.800 174.900 0.086 0.000 1.256 527 G CA -0.257 44.898 45.100 0.092 0.000 0.890 527 G HN 0.643 nan 8.290 nan 0.000 0.486 528 D N -1.942 118.509 120.400 0.085 0.000 2.758 528 D HA 0.611 5.251 4.640 -0.000 0.000 0.262 528 D C 1.041 177.356 176.300 0.026 0.000 1.113 528 D CA -0.800 53.216 54.000 0.026 0.000 1.114 528 D CB 0.503 41.323 40.800 0.034 0.000 1.363 528 D HN 0.287 nan 8.370 nan 0.000 0.617 529 F N 0.771 120.531 119.950 -0.318 0.000 2.120 529 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 529 F C 1.538 177.358 175.800 0.034 0.000 1.095 529 F CA 1.892 59.802 58.000 -0.150 0.000 1.249 529 F CB -0.345 38.532 39.000 -0.205 0.000 0.995 529 F HN 0.216 nan 8.300 nan 0.000 0.480 530 D N 0.301 120.791 120.400 0.150 0.000 2.133 530 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 530 D C 1.905 178.210 176.300 0.007 0.000 0.997 530 D CA 1.850 55.923 54.000 0.123 0.000 0.840 530 D CB -0.554 40.396 40.800 0.250 0.000 0.947 530 D HN 0.442 nan 8.370 nan 0.000 0.452 531 D N 0.224 120.646 120.400 0.038 0.000 2.183 531 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 531 D C 1.979 178.282 176.300 0.005 0.000 0.969 531 D CA 0.818 54.842 54.000 0.039 0.000 0.842 531 D CB 0.111 40.963 40.800 0.088 0.000 0.957 531 D HN 0.133 nan 8.370 nan 0.000 0.484 532 A N 1.033 123.828 122.820 -0.041 0.000 1.872 532 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 532 A C 2.552 180.028 177.584 -0.179 0.000 1.187 532 A CA 0.818 52.810 52.037 -0.074 0.000 0.614 532 A CB -0.737 18.221 19.000 -0.070 0.000 0.826 532 A HN 0.089 nan 8.150 nan 0.000 0.442 533 V N 0.126 119.841 119.914 -0.332 0.000 2.332 533 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 533 V C 3.046 179.075 176.094 -0.108 0.000 1.055 533 V CA 2.038 64.186 62.300 -0.254 0.000 1.038 533 V CB -1.315 30.360 31.823 -0.247 0.000 0.651 533 V HN 0.617 nan 8.190 nan 0.000 0.450 534 A N 0.307 123.077 122.820 -0.083 0.000 1.877 534 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 534 A C 2.237 179.774 177.584 -0.078 0.000 1.186 534 A CA 2.298 54.303 52.037 -0.054 0.000 0.620 534 A CB -0.544 18.438 19.000 -0.031 0.000 0.822 534 A HN 0.479 nan 8.150 nan 0.000 0.443 535 K N 0.467 120.803 120.400 -0.106 0.000 2.103 535 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 535 K C 1.922 178.439 176.600 -0.139 0.000 1.048 535 K CA 1.850 58.030 56.287 -0.179 0.000 0.930 535 K CB -0.686 31.667 32.500 -0.245 0.000 0.716 535 K HN 0.327 nan 8.250 nan 0.000 0.444 536 A N 0.621 123.384 122.820 -0.095 0.000 1.877 536 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 536 A C 2.437 179.989 177.584 -0.053 0.000 1.186 536 A CA 2.222 54.217 52.037 -0.069 0.000 0.620 536 A CB -1.241 17.715 19.000 -0.074 0.000 0.822 536 A HN 0.450 nan 8.150 nan 0.000 0.443 537 A N -0.506 122.287 122.820 -0.044 0.000 1.908 537 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 537 A C 2.056 179.619 177.584 -0.034 0.000 1.181 537 A CA 1.880 53.902 52.037 -0.025 0.000 0.627 537 A CB -0.595 18.396 19.000 -0.016 0.000 0.818 537 A HN 0.674 nan 8.150 nan 0.000 0.445 538 E N -0.219 119.949 120.200 -0.054 0.000 2.153 538 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 538 E C 1.728 178.290 176.600 -0.063 0.000 0.988 538 E CA 0.799 57.162 56.400 -0.062 0.000 0.811 538 E CB -0.175 29.473 29.700 -0.088 0.000 0.746 538 E HN 0.658 nan 8.360 nan 0.000 0.466 539 L N -0.204 120.978 121.223 -0.069 0.000 2.376 539 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 539 L C 1.825 178.676 176.870 -0.032 0.000 1.133 539 L CA 0.585 55.393 54.840 -0.054 0.000 0.816 539 L CB -0.134 41.892 42.059 -0.055 0.000 0.933 539 L HN 0.181 nan 8.230 nan 0.000 0.449 540 A N -0.464 122.341 122.820 -0.025 0.000 2.195 540 A HA 0.468 4.787 4.320 -0.000 0.000 0.212 540 A C 0.033 177.610 177.584 -0.010 0.000 2.368 540 A CA 0.067 52.096 52.037 -0.013 0.000 1.424 540 A CB 0.663 19.660 19.000 -0.006 0.000 1.095 540 A HN 0.087 nan 8.150 nan 0.000 0.516 541 K N -1.988 118.410 120.400 -0.004 0.000 2.610 541 K HA 0.470 4.790 4.320 -0.000 0.000 0.278 541 K C -0.837 175.767 176.600 0.007 0.000 0.964 541 K CA 0.093 56.380 56.287 -0.001 0.000 0.859 541 K CB 2.582 35.084 32.500 0.002 0.000 1.434 541 K HN 1.573 nan 8.250 nan 0.000 0.410 542 V N -2.498 117.419 119.914 0.005 0.000 0.690 542 V HA -0.210 3.910 4.120 -0.000 0.000 0.092 542 V C -1.506 174.596 176.094 0.014 0.000 0.783 542 V CA -0.043 62.263 62.300 0.011 0.000 3.099 542 V CB -1.397 30.435 31.823 0.015 0.000 0.191 542 V HN 0.868 nan 8.190 nan 0.000 0.090 543 K N 2.754 123.166 120.400 0.021 0.000 2.118 543 K HA 0.857 5.177 4.320 -0.000 0.000 0.254 543 K C -0.417 176.214 176.600 0.052 0.000 0.961 543 K CA -0.201 56.103 56.287 0.028 0.000 0.876 543 K CB 1.895 34.409 32.500 0.022 0.000 1.077 543 K HN 1.215 nan 8.250 nan 0.000 0.440 544 Q N 2.433 122.272 119.800 0.065 0.000 2.534 544 Q HA 0.381 4.721 4.340 -0.000 0.000 0.290 544 Q C -1.676 174.427 176.000 0.173 0.000 0.991 544 Q CA -0.910 54.958 55.803 0.109 0.000 0.783 544 Q CB 1.931 30.704 28.738 0.059 0.000 1.470 544 Q HN 0.978 nan 8.270 nan 0.000 0.406 545 W N 1.247 122.516 121.300 -0.052 0.000 3.038 545 W HA 0.600 5.260 4.660 -0.000 0.000 0.347 545 W C -1.926 174.597 176.519 0.006 0.000 1.219 545 W CA -0.792 56.498 57.345 -0.091 0.000 1.142 545 W CB 0.462 29.897 29.460 -0.041 0.000 1.484 545 W HN 0.850 nan 8.180 nan 0.000 0.586 546 H N 1.463 120.235 119.070 -0.497 0.000 2.459 546 H HA 0.501 5.056 4.556 -0.000 0.000 0.332 546 H C -0.536 173.993 175.328 -1.331 0.000 1.094 546 H CA -0.869 54.754 56.048 -0.708 0.000 1.224 546 H CB 2.504 32.091 29.762 -0.292 0.000 1.449 546 H HN 0.058 nan 8.280 nan 0.000 0.484 547 L N 3.316 124.022 121.223 -0.862 0.000 2.264 547 L HA 0.184 4.524 4.340 -0.000 0.000 0.289 547 L C -0.138 176.431 176.870 -0.500 0.000 1.044 547 L CA -0.178 54.196 54.840 -0.776 0.000 0.807 547 L CB 0.968 42.627 42.059 -0.665 0.000 1.192 547 L HN 0.592 nan 8.230 nan 0.000 0.425 548 E N 3.002 122.977 120.200 -0.375 0.000 2.055 548 E HA 0.203 4.553 4.350 -0.000 0.000 0.274 548 E C -1.367 175.149 176.600 -0.140 0.000 0.949 548 E CA -0.436 55.871 56.400 -0.154 0.000 0.775 548 E CB 0.624 30.333 29.700 0.015 0.000 1.097 548 E HN 0.256 nan 8.360 nan 0.000 0.404 549 Y N 2.371 122.672 120.300 0.003 0.000 2.637 549 Y HA 0.280 4.830 4.550 -0.000 0.000 0.350 549 Y C 0.211 176.174 175.900 0.105 0.000 1.069 549 Y CA 0.348 58.469 58.100 0.034 0.000 1.397 549 Y CB -0.025 38.436 38.460 0.002 0.000 1.163 549 Y HN 0.461 nan 8.280 nan 0.000 0.527 550 Y N -0.175 120.223 120.300 0.164 0.000 2.399 550 Y HA 0.694 5.244 4.550 -0.000 0.000 0.327 550 Y C -0.126 175.816 175.900 0.069 0.000 1.111 550 Y CA -1.629 56.538 58.100 0.111 0.000 1.047 550 Y CB 0.596 39.096 38.460 0.066 0.000 1.259 550 Y HN 1.181 nan 8.280 nan 0.000 0.434 551 V N 0.000 119.948 119.914 0.056 0.000 2.409 551 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 551 V CA 0.000 62.325 62.300 0.042 0.000 1.235 551 V CB 0.000 31.845 31.823 0.036 0.000 1.184 551 V HN 0.000 nan 8.190 nan 0.000 0.556