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 3ctp_1_A DATA FIRST_RESID 60 DATA SEQUENCE SKTIGLMVPN ISNPFFNQMA SVIEEYAKNK GYTLFLCNTD DDKEKEKTYL DATA SEQUENCE EVLQSHRVAG IIASRSQCED EYANIDIPVV AFENHILDNI ITISSDNYNG DATA SEQUENCE GRMAFDHLYE KGCRKILHIK GPEVFEATEL RYKGFLDGAR AKDLEIDFIE DATA SEQUENCE FQHDFQVKML EEDINSMKDI VNYDGIFVFN DIAAATVMRA LKKRGVSIPQ DATA SEQUENCE EVQIIGFDNS FIGELLYPSL TTINQPIEAL AYTIIELLIK IINGEGVLIE DATA SEQUENCE DYIMEVKLIE RETTIS 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.608 174.600 0.013 0.000 1.055 60 S CA 0.000 58.218 58.200 0.029 0.000 1.107 60 S CB 0.000 63.238 63.200 0.064 0.000 0.593 61 K N 3.073 123.439 120.400 -0.057 0.000 2.981 61 K HA 0.317 4.635 4.320 -0.002 0.000 0.213 61 K C -0.523 176.077 176.600 -0.000 0.000 1.154 61 K CA -0.180 56.009 56.287 -0.165 0.000 1.111 61 K CB 0.635 32.923 32.500 -0.352 0.000 0.975 61 K HN 0.616 nan 8.250 nan 0.000 0.462 62 T N 0.847 115.431 114.554 0.051 0.000 2.841 62 T HA 0.560 4.909 4.350 -0.002 0.000 0.283 62 T C 0.087 174.778 174.700 -0.015 0.000 1.000 62 T CA -0.462 61.585 62.100 -0.087 0.000 0.977 62 T CB 1.804 70.404 68.868 -0.446 0.000 0.979 62 T HN 0.036 nan 8.240 nan 0.000 0.446 63 I N 1.668 122.202 120.570 -0.060 0.000 2.493 63 I HA 0.557 4.726 4.170 -0.002 0.000 0.298 63 I C 0.795 176.885 176.117 -0.045 0.000 0.998 63 I CA -0.757 60.504 61.300 -0.066 0.000 1.137 63 I CB 1.716 39.643 38.000 -0.122 0.000 1.310 63 I HN 0.726 nan 8.210 nan 0.000 0.445 64 G N 5.862 114.675 108.800 0.020 0.000 2.322 64 G HA2 0.526 4.485 3.960 -0.002 0.000 0.309 64 G HA3 0.526 4.485 3.960 -0.002 0.000 0.309 64 G C -1.207 173.716 174.900 0.038 0.000 1.121 64 G CA -0.318 44.828 45.100 0.077 0.000 0.886 64 G HN 0.390 nan 8.290 nan 0.000 0.447 65 L N 3.575 124.813 121.223 0.025 0.000 2.280 65 L HA 0.586 4.925 4.340 -0.002 0.000 0.287 65 L C 0.086 176.943 176.870 -0.021 0.000 1.023 65 L CA -0.721 54.120 54.840 0.001 0.000 0.819 65 L CB 1.188 43.241 42.059 -0.009 0.000 1.212 65 L HN 0.466 nan 8.230 nan 0.000 0.420 66 M N 5.279 124.873 119.600 -0.010 0.000 2.146 66 M HA 0.412 4.891 4.480 -0.002 0.000 0.357 66 M C -0.882 175.375 176.300 -0.072 0.000 1.261 66 M CA -0.459 54.816 55.300 -0.043 0.000 1.106 66 M CB 1.378 33.990 32.600 0.021 0.000 1.612 66 M HN 0.347 nan 8.290 nan 0.000 0.470 67 V N 6.128 125.962 119.914 -0.134 0.000 2.409 67 V HA 0.260 4.379 4.120 -0.002 0.000 0.291 67 V C -1.894 174.022 176.094 -0.297 0.000 1.020 67 V CA -1.200 60.966 62.300 -0.223 0.000 0.848 67 V CB 1.491 33.237 31.823 -0.129 0.000 0.990 67 V HN 0.675 nan 8.190 nan 0.000 0.430 68 P HA 0.004 nan 4.420 nan 0.000 0.229 68 P C 0.209 177.362 177.300 -0.245 0.000 1.160 68 P CA 0.758 63.629 63.100 -0.382 0.000 0.777 68 P CB 0.314 31.709 31.700 -0.508 0.000 0.814 69 N N -1.149 117.387 118.700 -0.275 0.000 5.360 69 N HA 0.043 4.782 4.740 -0.002 0.000 0.154 69 N C 0.231 175.813 175.510 0.121 0.000 1.009 69 N CA -0.263 52.774 53.050 -0.021 0.000 1.167 69 N CB 0.824 39.348 38.487 0.061 0.000 1.517 69 N HN -0.179 nan 8.380 nan 0.000 0.911 70 I N -0.440 120.199 120.570 0.115 0.000 3.428 70 I HA -0.022 4.147 4.170 -0.002 0.000 0.286 70 I C 2.027 178.259 176.117 0.192 0.000 1.287 70 I CA 0.536 61.936 61.300 0.166 0.000 1.396 70 I CB -0.146 37.919 38.000 0.108 0.000 1.062 70 I HN 0.405 nan 8.210 nan 0.000 0.471 71 S N 1.308 117.128 115.700 0.200 0.000 2.442 71 S HA -0.160 4.309 4.470 -0.002 0.000 0.236 71 S C 1.112 175.880 174.600 0.280 0.000 1.007 71 S CA 0.582 58.933 58.200 0.251 0.000 0.965 71 S CB -0.813 62.563 63.200 0.292 0.000 0.773 71 S HN 0.639 nan 8.310 nan 0.000 0.504 72 N N 2.690 121.577 118.700 0.312 0.000 2.411 72 N HA 0.299 5.038 4.740 -0.002 0.000 0.259 72 N C -2.130 173.460 175.510 0.134 0.000 1.103 72 N CA -2.291 50.909 53.050 0.251 0.000 0.954 72 N CB 1.378 40.134 38.487 0.449 0.000 1.085 72 N HN -0.045 nan 8.380 nan 0.000 0.485 73 P HA -0.157 nan 4.420 nan 0.000 0.217 73 P C 1.123 178.375 177.300 -0.080 0.000 1.151 73 P CA 1.091 64.043 63.100 -0.247 0.000 0.849 73 P CB -0.037 31.114 31.700 -0.916 0.000 0.787 74 F N -1.001 118.826 119.950 -0.204 0.000 2.134 74 F HA -0.174 4.351 4.527 -0.002 0.000 0.299 74 F C 1.824 177.470 175.800 -0.256 0.000 1.097 74 F CA 1.513 59.361 58.000 -0.253 0.000 1.264 74 F CB -0.726 38.041 39.000 -0.388 0.000 1.001 74 F HN -0.204 nan 8.300 nan 0.000 0.479 75 F N 1.083 121.053 119.950 0.032 0.000 2.259 75 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 75 F C 2.153 177.890 175.800 -0.105 0.000 1.088 75 F CA 1.306 59.260 58.000 -0.078 0.000 1.358 75 F CB -1.261 37.784 39.000 0.075 0.000 1.040 75 F HN 0.184 nan 8.300 nan 0.000 0.505 76 N N -0.047 118.728 118.700 0.125 0.000 2.270 76 N HA -0.165 4.574 4.740 -0.002 0.000 0.181 76 N C 1.407 176.930 175.510 0.021 0.000 1.016 76 N CA 1.224 54.330 53.050 0.093 0.000 0.870 76 N CB -0.817 37.758 38.487 0.147 0.000 0.979 76 N HN 0.322 nan 8.380 nan 0.000 0.431 77 Q N -0.609 119.173 119.800 -0.031 0.000 2.079 77 Q HA 0.045 4.384 4.340 -0.002 0.000 0.200 77 Q C 1.904 177.794 176.000 -0.184 0.000 0.974 77 Q CA 1.096 56.855 55.803 -0.074 0.000 0.840 77 Q CB -0.107 28.591 28.738 -0.066 0.000 0.898 77 Q HN 0.393 nan 8.270 nan 0.000 0.430 78 M N 0.105 119.477 119.600 -0.380 0.000 2.108 78 M HA -0.159 4.320 4.480 -0.002 0.000 0.261 78 M C 2.316 178.514 176.300 -0.170 0.000 1.066 78 M CA 1.495 56.563 55.300 -0.386 0.000 1.107 78 M CB -0.853 31.371 32.600 -0.627 0.000 1.356 78 M HN 0.262 nan 8.290 nan 0.000 0.406 79 A N -0.511 122.252 122.820 -0.094 0.000 1.933 79 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 79 A C 2.413 179.983 177.584 -0.023 0.000 1.175 79 A CA 2.081 54.097 52.037 -0.034 0.000 0.628 79 A CB -0.737 18.265 19.000 0.004 0.000 0.814 79 A HN 0.491 nan 8.150 nan 0.000 0.444 80 S N -0.494 115.191 115.700 -0.025 0.000 2.368 80 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 80 S C 1.858 176.451 174.600 -0.012 0.000 1.030 80 S CA 1.547 59.738 58.200 -0.016 0.000 0.999 80 S CB -0.360 62.830 63.200 -0.016 0.000 0.844 80 S HN 0.363 nan 8.310 nan 0.000 0.459 81 V N 1.772 121.681 119.914 -0.008 0.000 2.488 81 V HA -0.034 4.085 4.120 -0.002 0.000 0.246 81 V C 2.009 178.185 176.094 0.136 0.000 1.046 81 V CA 1.070 63.401 62.300 0.051 0.000 1.053 81 V CB -0.633 31.238 31.823 0.078 0.000 0.679 81 V HN 0.428 nan 8.190 nan 0.000 0.458 82 I N 0.501 121.114 120.570 0.071 0.000 2.208 82 I HA -0.307 3.861 4.170 -0.002 0.000 0.245 82 I C 2.596 178.757 176.117 0.073 0.000 1.097 82 I CA 2.087 63.433 61.300 0.078 0.000 1.363 82 I CB -0.291 37.701 38.000 -0.013 0.000 1.051 82 I HN 0.414 nan 8.210 nan 0.000 0.413 83 E N 1.019 121.237 120.200 0.030 0.000 2.110 83 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 83 E C 2.077 178.681 176.600 0.008 0.000 0.988 83 E CA 1.260 57.669 56.400 0.015 0.000 0.804 83 E CB 0.116 29.817 29.700 0.001 0.000 0.745 83 E HN 0.359 nan 8.360 nan 0.000 0.458 84 E N -0.216 119.970 120.200 -0.023 0.000 2.051 84 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 84 E C 2.049 178.573 176.600 -0.127 0.000 0.991 84 E CA 1.241 57.574 56.400 -0.113 0.000 0.799 84 E CB -0.446 29.119 29.700 -0.225 0.000 0.748 84 E HN 0.509 nan 8.360 nan 0.000 0.449 85 Y N 0.897 121.206 120.300 0.014 0.000 2.242 85 Y HA -0.154 4.395 4.550 -0.002 0.000 0.291 85 Y C 2.477 178.385 175.900 0.013 0.000 1.137 85 Y CA 0.961 59.076 58.100 0.024 0.000 1.181 85 Y CB -0.352 38.123 38.460 0.025 0.000 0.989 85 Y HN 0.049 nan 8.280 nan 0.000 0.527 86 A N 0.300 123.202 122.820 0.137 0.000 1.902 86 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 86 A C 2.188 179.853 177.584 0.134 0.000 1.181 86 A CA 1.908 54.010 52.037 0.108 0.000 0.623 86 A CB -0.643 18.397 19.000 0.066 0.000 0.818 86 A HN 0.429 nan 8.150 nan 0.000 0.443 87 K N -0.260 120.181 120.400 0.069 0.000 2.063 87 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 87 K C 1.573 178.195 176.600 0.037 0.000 1.048 87 K CA 1.704 58.012 56.287 0.036 0.000 0.928 87 K CB -0.235 32.262 32.500 -0.005 0.000 0.713 87 K HN 0.413 nan 8.250 nan 0.000 0.442 88 N N 0.928 119.651 118.700 0.038 0.000 2.205 88 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 88 N C 1.003 176.559 175.510 0.077 0.000 1.015 88 N CA 1.060 54.137 53.050 0.046 0.000 0.862 88 N CB 0.028 38.553 38.487 0.065 0.000 0.986 88 N HN 0.192 nan 8.380 nan 0.000 0.429 89 K N -0.563 119.913 120.400 0.126 0.000 2.404 89 K HA 0.197 4.516 4.320 -0.002 0.000 0.194 89 K C 0.725 177.415 176.600 0.151 0.000 1.023 89 K CA 0.332 56.722 56.287 0.173 0.000 1.094 89 K CB 0.461 33.106 32.500 0.242 0.000 0.841 89 K HN 0.258 nan 8.250 nan 0.000 0.523 90 G N 1.171 110.003 108.800 0.054 0.000 2.130 90 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 90 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 90 G C -0.510 174.206 174.900 -0.307 0.000 0.999 90 G CA -0.250 44.771 45.100 -0.131 0.000 0.686 90 G HN 0.243 nan 8.290 nan 0.000 0.515 91 Y N 0.741 121.017 120.300 -0.040 0.000 2.468 91 Y HA 0.648 5.197 4.550 -0.002 0.000 0.342 91 Y C 1.093 176.946 175.900 -0.077 0.000 1.021 91 Y CA -0.068 57.994 58.100 -0.063 0.000 1.079 91 Y CB 1.943 40.366 38.460 -0.061 0.000 1.226 91 Y HN 0.274 nan 8.280 nan 0.000 0.460 92 T N 0.356 114.923 114.554 0.022 0.000 2.912 92 T HA 0.754 5.103 4.350 -0.002 0.000 0.280 92 T C -0.696 173.945 174.700 -0.097 0.000 0.989 92 T CA -0.920 61.149 62.100 -0.052 0.000 0.995 92 T CB 1.124 69.922 68.868 -0.117 0.000 1.077 92 T HN 0.476 nan 8.240 nan 0.000 0.531 93 L N 0.848 122.005 121.223 -0.109 0.000 2.362 93 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 93 L C -1.148 175.686 176.870 -0.060 0.000 1.002 93 L CA -1.071 53.711 54.840 -0.097 0.000 0.818 93 L CB 1.812 43.862 42.059 -0.016 0.000 1.298 93 L HN 0.569 nan 8.230 nan 0.000 0.420 94 F N 3.054 122.997 119.950 -0.012 0.000 2.415 94 F HA 0.487 5.012 4.527 -0.002 0.000 0.348 94 F C 0.144 175.903 175.800 -0.067 0.000 1.119 94 F CA -0.882 57.093 58.000 -0.041 0.000 1.069 94 F CB 1.282 40.252 39.000 -0.051 0.000 1.124 94 F HN 0.106 nan 8.300 nan 0.000 0.472 95 L N 3.450 124.739 121.223 0.109 0.000 2.307 95 L HA 0.540 4.879 4.340 -0.002 0.000 0.282 95 L C -0.781 176.004 176.870 -0.140 0.000 1.051 95 L CA -0.471 54.360 54.840 -0.014 0.000 0.804 95 L CB 1.325 43.375 42.059 -0.015 0.000 1.197 95 L HN 0.536 nan 8.230 nan 0.000 0.431 96 C N 1.936 121.091 119.300 -0.242 0.000 2.396 96 C HA 0.294 4.753 4.460 -0.002 0.000 0.321 96 C C 0.194 174.927 174.990 -0.428 0.000 1.233 96 C CA -0.994 57.679 59.018 -0.575 0.000 1.440 96 C CB 1.098 28.384 27.740 -0.757 0.000 2.110 96 C HN 0.710 nan 8.230 nan 0.000 0.473 97 N N 1.558 120.019 118.700 -0.398 0.000 2.415 97 N HA 0.142 4.880 4.740 -0.002 0.000 0.246 97 N C 1.087 176.557 175.510 -0.066 0.000 1.078 97 N CA 0.076 53.026 53.050 -0.167 0.000 0.942 97 N CB 1.125 39.564 38.487 -0.080 0.000 1.140 97 N HN 0.840 nan 8.380 nan 0.000 0.501 98 T N -0.438 114.094 114.554 -0.037 0.000 3.037 98 T HA 0.048 4.396 4.350 -0.002 0.000 0.251 98 T C 0.477 175.216 174.700 0.065 0.000 1.079 98 T CA 0.178 62.317 62.100 0.066 0.000 1.067 98 T CB -0.087 68.819 68.868 0.064 0.000 0.948 98 T HN 0.475 nan 8.240 nan 0.000 0.496 99 D N 1.957 122.376 120.400 0.030 0.000 2.911 99 D HA -0.166 4.473 4.640 -0.002 0.000 0.227 99 D C -0.505 175.854 176.300 0.098 0.000 1.164 99 D CA 1.094 55.130 54.000 0.060 0.000 0.782 99 D CB -1.955 38.886 40.800 0.069 0.000 1.094 99 D HN 0.576 nan 8.370 nan 0.000 0.425 100 D N -0.227 120.226 120.400 0.088 0.000 2.708 100 D HA -0.238 4.401 4.640 -0.002 0.000 0.236 100 D C -0.314 176.066 176.300 0.132 0.000 1.146 100 D CA 1.563 55.652 54.000 0.148 0.000 0.662 100 D CB -1.152 39.816 40.800 0.279 0.000 1.059 100 D HN 0.682 nan 8.370 nan 0.000 0.428 101 D N -0.308 120.154 120.400 0.103 0.000 2.492 101 D HA 0.223 4.862 4.640 -0.002 0.000 0.248 101 D C 1.017 177.365 176.300 0.081 0.000 1.101 101 D CA -0.709 53.342 54.000 0.086 0.000 0.840 101 D CB 1.244 42.091 40.800 0.077 0.000 1.209 101 D HN -0.133 nan 8.370 nan 0.000 0.524 102 K N 2.228 122.669 120.400 0.069 0.000 2.097 102 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 102 K C 1.029 177.661 176.600 0.053 0.000 1.049 102 K CA 1.187 57.514 56.287 0.067 0.000 0.933 102 K CB 0.270 32.802 32.500 0.054 0.000 0.717 102 K HN 0.456 nan 8.250 nan 0.000 0.442 103 E N 0.742 120.965 120.200 0.037 0.000 2.152 103 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 103 E C 1.802 178.409 176.600 0.011 0.000 0.983 103 E CA 1.028 57.437 56.400 0.016 0.000 0.818 103 E CB 0.019 29.722 29.700 0.005 0.000 0.758 103 E HN 0.339 nan 8.360 nan 0.000 0.467 104 K N 0.881 121.306 120.400 0.042 0.000 2.097 104 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 104 K C 2.197 178.876 176.600 0.131 0.000 1.050 104 K CA 1.110 57.439 56.287 0.070 0.000 0.938 104 K CB -0.024 32.557 32.500 0.135 0.000 0.718 104 K HN 0.126 nan 8.250 nan 0.000 0.442 105 E N 1.590 121.867 120.200 0.129 0.000 2.051 105 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 105 E C 2.051 178.700 176.600 0.081 0.000 0.991 105 E CA 1.362 57.850 56.400 0.147 0.000 0.799 105 E CB 0.106 29.890 29.700 0.141 0.000 0.748 105 E HN 0.136 nan 8.360 nan 0.000 0.449 106 K N -0.307 120.109 120.400 0.026 0.000 2.063 106 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 106 K C 2.042 178.606 176.600 -0.060 0.000 1.048 106 K CA 1.863 58.130 56.287 -0.033 0.000 0.928 106 K CB -0.098 32.384 32.500 -0.029 0.000 0.713 106 K HN 0.085 nan 8.250 nan 0.000 0.442 107 T N 0.083 114.584 114.554 -0.089 0.000 2.708 107 T HA -0.133 4.215 4.350 -0.002 0.000 0.266 107 T C 1.456 176.016 174.700 -0.234 0.000 1.037 107 T CA 1.388 63.374 62.100 -0.190 0.000 1.146 107 T CB -0.348 68.343 68.868 -0.295 0.000 0.865 107 T HN 0.251 nan 8.240 nan 0.000 0.435 108 Y N 1.063 121.357 120.300 -0.011 0.000 2.293 108 Y HA 0.119 4.668 4.550 -0.002 0.000 0.291 108 Y C 2.145 178.041 175.900 -0.005 0.000 1.137 108 Y CA 0.168 58.265 58.100 -0.005 0.000 1.202 108 Y CB -0.577 37.884 38.460 0.003 0.000 0.990 108 Y HN 0.146 nan 8.280 nan 0.000 0.537 109 L N -0.305 120.966 121.223 0.080 0.000 2.042 109 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 109 L C 2.216 179.081 176.870 -0.008 0.000 1.076 109 L CA 1.646 56.478 54.840 -0.013 0.000 0.749 109 L CB -0.414 41.532 42.059 -0.188 0.000 0.893 109 L HN 0.275 nan 8.230 nan 0.000 0.432 110 E N -0.711 119.472 120.200 -0.028 0.000 2.072 110 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 110 E C 2.236 178.857 176.600 0.034 0.000 0.985 110 E CA 1.218 57.607 56.400 -0.018 0.000 0.801 110 E CB -0.035 29.639 29.700 -0.044 0.000 0.750 110 E HN 0.283 nan 8.360 nan 0.000 0.452 111 V N 1.530 121.473 119.914 0.049 0.000 2.358 111 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 111 V C 2.319 178.564 176.094 0.251 0.000 1.047 111 V CA 1.367 63.752 62.300 0.142 0.000 1.035 111 V CB -0.417 31.452 31.823 0.076 0.000 0.658 111 V HN 0.239 nan 8.190 nan 0.000 0.452 112 L N -0.155 121.185 121.223 0.196 0.000 2.046 112 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 112 L C 2.685 179.667 176.870 0.186 0.000 1.077 112 L CA 2.098 57.062 54.840 0.207 0.000 0.747 112 L CB -0.637 41.525 42.059 0.171 0.000 0.896 112 L HN 0.428 nan 8.230 nan 0.000 0.432 113 Q N 0.170 120.041 119.800 0.118 0.000 2.084 113 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 113 Q C 2.305 178.352 176.000 0.078 0.000 0.978 113 Q CA 2.295 58.146 55.803 0.080 0.000 0.844 113 Q CB -0.071 28.687 28.738 0.034 0.000 0.898 113 Q HN 0.563 nan 8.270 nan 0.000 0.426 114 S N -0.985 114.763 115.700 0.080 0.000 2.423 114 S HA -0.157 4.312 4.470 -0.002 0.000 0.231 114 S C 1.131 175.690 174.600 -0.068 0.000 1.014 114 S CA 1.220 59.421 58.200 0.001 0.000 0.965 114 S CB -0.404 62.783 63.200 -0.023 0.000 0.785 114 S HN 0.573 nan 8.310 nan 0.000 0.495 115 H N 1.180 120.291 119.070 0.069 0.000 2.539 115 H HA 0.418 4.973 4.556 -0.002 0.000 0.267 115 H C 0.358 175.749 175.328 0.107 0.000 0.982 115 H CA 0.115 56.224 56.048 0.101 0.000 1.146 115 H CB -0.002 29.851 29.762 0.151 0.000 1.382 115 H HN 0.304 nan 8.280 nan 0.000 0.577 116 R N -0.127 120.466 120.500 0.155 0.000 3.422 116 R HA -0.140 4.199 4.340 -0.002 0.000 0.267 116 R C -0.187 176.189 176.300 0.127 0.000 1.074 116 R CA 0.460 56.626 56.100 0.110 0.000 0.718 116 R CB -2.414 27.930 30.300 0.073 0.000 1.157 116 R HN 0.247 nan 8.270 nan 0.000 0.440 117 V N -3.036 116.969 119.914 0.152 0.000 3.287 117 V HA 0.337 4.456 4.120 -0.002 0.000 0.306 117 V C 1.603 177.750 176.094 0.089 0.000 1.103 117 V CA 0.629 63.001 62.300 0.119 0.000 1.159 117 V CB 1.315 33.212 31.823 0.124 0.000 1.036 117 V HN 0.294 nan 8.190 nan 0.000 0.487 118 A N 2.279 125.152 122.820 0.087 0.000 2.016 118 A HA 0.563 4.882 4.320 -0.002 0.000 0.217 118 A C 1.275 178.874 177.584 0.024 0.000 1.162 118 A CA 1.106 53.197 52.037 0.091 0.000 0.662 118 A CB -0.701 18.433 19.000 0.222 0.000 0.812 118 A HN 1.988 nan 8.150 nan 0.000 0.450 119 G N -1.804 106.992 108.800 -0.006 0.000 2.601 119 G HA2 0.520 4.479 3.960 -0.002 0.000 0.291 119 G HA3 0.520 4.479 3.960 -0.002 0.000 0.291 119 G C -1.487 173.410 174.900 -0.006 0.000 1.456 119 G CA -0.598 44.484 45.100 -0.030 0.000 0.804 119 G HN 0.134 nan 8.290 nan 0.000 0.499 120 I N 0.278 120.858 120.570 0.017 0.000 2.582 120 I HA 0.441 4.609 4.170 -0.002 0.000 0.292 120 I C -0.734 175.404 176.117 0.036 0.000 1.066 120 I CA -0.812 60.519 61.300 0.051 0.000 1.053 120 I CB 2.516 40.586 38.000 0.116 0.000 1.241 120 I HN 0.242 nan 8.210 nan 0.000 0.421 121 I N 5.308 125.895 120.570 0.028 0.000 2.330 121 I HA 0.455 4.624 4.170 -0.002 0.000 0.286 121 I C 0.384 176.536 176.117 0.059 0.000 1.025 121 I CA -0.286 61.028 61.300 0.023 0.000 1.197 121 I CB 1.465 39.461 38.000 -0.006 0.000 1.358 121 I HN 0.586 nan 8.210 nan 0.000 0.467 122 A N 4.525 127.387 122.820 0.069 0.000 2.316 122 A HA 0.701 5.020 4.320 -0.002 0.000 0.284 122 A C -0.067 177.576 177.584 0.099 0.000 1.115 122 A CA -0.268 51.820 52.037 0.085 0.000 0.812 122 A CB 1.036 20.054 19.000 0.029 0.000 1.064 122 A HN 0.561 nan 8.150 nan 0.000 0.489 123 S N 0.302 116.065 115.700 0.104 0.000 2.672 123 S HA 0.542 5.011 4.470 -0.002 0.000 0.291 123 S C 0.049 174.698 174.600 0.082 0.000 1.145 123 S CA -0.516 57.802 58.200 0.197 0.000 1.013 123 S CB 0.315 63.656 63.200 0.235 0.000 1.017 123 S HN 0.938 nan 8.310 nan 0.000 0.487 124 R N 1.987 122.520 120.500 0.056 0.000 3.422 124 R HA -0.137 4.201 4.340 -0.002 0.000 0.267 124 R C -0.298 176.009 176.300 0.013 0.000 1.074 124 R CA 0.835 56.916 56.100 -0.031 0.000 0.718 124 R CB -1.907 28.311 30.300 -0.138 0.000 1.157 124 R HN 0.578 nan 8.270 nan 0.000 0.440 125 S N -0.199 115.512 115.700 0.018 0.000 2.560 125 S HA 0.040 4.509 4.470 -0.002 0.000 0.284 125 S C 0.977 175.621 174.600 0.073 0.000 1.327 125 S CA 0.081 58.312 58.200 0.052 0.000 1.055 125 S CB 0.978 64.174 63.200 -0.008 0.000 0.868 125 S HN 0.485 nan 8.310 nan 0.000 0.506 126 Q N 1.829 121.692 119.800 0.106 0.000 2.217 126 Q HA 0.205 4.544 4.340 -0.002 0.000 0.217 126 Q C -0.087 175.978 176.000 0.109 0.000 0.844 126 Q CA -0.283 55.578 55.803 0.098 0.000 0.957 126 Q CB 0.445 29.239 28.738 0.093 0.000 1.127 126 Q HN 0.666 nan 8.270 nan 0.000 0.503 127 C N -0.069 119.330 119.300 0.164 0.000 2.365 127 C HA 0.388 4.847 4.460 -0.002 0.000 0.374 127 C C 1.324 176.425 174.990 0.184 0.000 1.318 127 C CA -0.388 58.754 59.018 0.206 0.000 2.239 127 C CB 1.429 29.374 27.740 0.342 0.000 2.144 127 C HN 0.583 nan 8.230 nan 0.000 0.581 128 E N -0.575 119.747 120.200 0.203 0.000 3.678 128 E HA 0.014 4.363 4.350 -0.002 0.000 0.251 128 E C 0.820 177.535 176.600 0.191 0.000 1.255 128 E CA -0.021 56.471 56.400 0.154 0.000 1.648 128 E CB -0.537 29.215 29.700 0.085 0.000 2.201 128 E HN 0.603 nan 8.360 nan 0.000 0.751 129 D N 1.385 121.857 120.400 0.121 0.000 2.973 129 D HA -0.281 4.358 4.640 -0.002 0.000 0.203 129 D C 1.553 177.906 176.300 0.089 0.000 1.096 129 D CA 2.332 56.385 54.000 0.089 0.000 0.876 129 D CB -0.466 40.368 40.800 0.057 0.000 0.979 129 D HN 0.223 nan 8.370 nan 0.000 0.495 130 E N -1.042 119.203 120.200 0.074 0.000 2.267 130 E HA -0.140 4.209 4.350 -0.002 0.000 0.197 130 E C 1.870 178.406 176.600 -0.107 0.000 0.998 130 E CA 0.693 57.066 56.400 -0.045 0.000 0.830 130 E CB -0.323 29.298 29.700 -0.132 0.000 0.751 130 E HN 0.573 nan 8.360 nan 0.000 0.491 131 Y N -0.737 119.579 120.300 0.027 0.000 2.523 131 Y HA 0.176 4.726 4.550 -0.002 0.000 0.279 131 Y C 2.044 177.958 175.900 0.024 0.000 1.139 131 Y CA 0.438 58.555 58.100 0.028 0.000 1.296 131 Y CB -0.010 38.468 38.460 0.030 0.000 1.045 131 Y HN 0.047 nan 8.280 nan 0.000 0.538 132 A N 0.838 123.745 122.820 0.145 0.000 1.969 132 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 132 A C 1.816 179.439 177.584 0.065 0.000 1.169 132 A CA 1.899 53.994 52.037 0.097 0.000 0.635 132 A CB -0.605 18.437 19.000 0.071 0.000 0.810 132 A HN 0.670 nan 8.150 nan 0.000 0.445 133 N N -0.211 118.516 118.700 0.044 0.000 2.414 133 N HA 0.128 4.867 4.740 -0.002 0.000 0.177 133 N C 0.956 176.481 175.510 0.025 0.000 1.062 133 N CA 0.223 53.290 53.050 0.028 0.000 0.890 133 N CB -0.400 38.095 38.487 0.013 0.000 1.070 133 N HN 0.650 nan 8.380 nan 0.000 0.454 134 I N 0.634 121.215 120.570 0.018 0.000 2.948 134 I HA -0.061 4.108 4.170 -0.002 0.000 0.303 134 I C -0.271 175.868 176.117 0.038 0.000 1.224 134 I CA 0.804 62.112 61.300 0.014 0.000 1.442 134 I CB 0.533 38.528 38.000 -0.008 0.000 1.328 134 I HN -0.062 nan 8.210 nan 0.000 0.578 135 D N 7.763 128.183 120.400 0.032 0.000 3.008 135 D HA 0.409 5.047 4.640 -0.002 0.000 0.312 135 D C -0.553 175.770 176.300 0.039 0.000 1.361 135 D CA -0.199 53.822 54.000 0.035 0.000 0.858 135 D CB 0.170 40.986 40.800 0.027 0.000 1.098 135 D HN 0.556 nan 8.370 nan 0.000 0.482 136 I N 1.012 121.612 120.570 0.049 0.000 2.647 136 I HA 0.284 4.453 4.170 -0.002 0.000 0.295 136 I C -2.333 173.816 176.117 0.054 0.000 1.078 136 I CA -2.305 59.024 61.300 0.050 0.000 1.048 136 I CB 2.612 40.646 38.000 0.057 0.000 1.239 136 I HN -0.172 nan 8.210 nan 0.000 0.421 137 P HA 0.149 nan 4.420 nan 0.000 0.265 137 P C -1.105 176.213 177.300 0.029 0.000 1.193 137 P CA -0.019 63.093 63.100 0.020 0.000 0.765 137 P CB 0.619 32.312 31.700 -0.012 0.000 0.823 138 V N 3.823 123.756 119.914 0.032 0.000 2.760 138 V HA 0.497 4.615 4.120 -0.002 0.000 0.309 138 V C 0.076 176.161 176.094 -0.015 0.000 1.077 138 V CA -0.729 61.595 62.300 0.039 0.000 0.910 138 V CB 2.357 34.242 31.823 0.104 0.000 1.008 138 V HN 0.432 nan 8.190 nan 0.000 0.424 139 V N 1.228 121.123 119.914 -0.032 0.000 2.864 139 V HA 1.064 5.183 4.120 -0.002 0.000 0.314 139 V C -0.128 175.942 176.094 -0.040 0.000 1.073 139 V CA -0.812 61.456 62.300 -0.054 0.000 0.956 139 V CB 1.870 33.646 31.823 -0.078 0.000 1.023 139 V HN 1.221 nan 8.190 nan 0.000 0.435 140 A N 2.924 125.715 122.820 -0.049 0.000 2.350 140 A HA 0.846 5.164 4.320 -0.002 0.000 0.324 140 A C -1.156 176.460 177.584 0.052 0.000 1.118 140 A CA -0.491 51.523 52.037 -0.038 0.000 0.783 140 A CB 1.345 20.265 19.000 -0.134 0.000 1.236 140 A HN 1.284 nan 8.150 nan 0.000 0.457 141 F N 2.038 121.963 119.950 -0.042 0.000 2.405 141 F HA 0.456 4.981 4.527 -0.002 0.000 0.355 141 F C 0.957 176.756 175.800 -0.002 0.000 1.121 141 F CA 0.081 58.086 58.000 0.008 0.000 1.112 141 F CB 0.230 39.284 39.000 0.090 0.000 1.126 141 F HN 1.033 nan 8.300 nan 0.000 0.481 142 E N 1.137 120.976 120.200 -0.602 0.000 4.182 142 E HA -0.342 4.007 4.350 -0.002 0.000 0.183 142 E C -0.341 176.070 176.600 -0.314 0.000 1.205 142 E CA 1.674 57.748 56.400 -0.545 0.000 2.410 142 E CB -1.015 28.285 29.700 -0.667 0.000 1.780 142 E HN 0.524 nan 8.360 nan 0.000 0.434 143 N N 1.654 120.225 118.700 -0.215 0.000 2.499 143 N HA 0.238 4.977 4.740 -0.002 0.000 0.281 143 N C -0.854 174.559 175.510 -0.160 0.000 1.098 143 N CA 0.175 53.162 53.050 -0.105 0.000 0.979 143 N CB 0.588 39.059 38.487 -0.026 0.000 1.121 143 N HN 0.189 nan 8.380 nan 0.000 0.466 144 H N 1.121 120.162 119.070 -0.048 0.000 2.764 144 H HA 0.194 4.749 4.556 -0.002 0.000 0.341 144 H C 1.036 176.323 175.328 -0.068 0.000 1.072 144 H CA 0.173 56.191 56.048 -0.050 0.000 1.444 144 H CB 1.290 31.033 29.762 -0.031 0.000 1.458 144 H HN 0.515 nan 8.280 nan 0.000 0.572 145 I N 1.281 121.839 120.570 -0.019 0.000 3.341 145 I HA 0.131 4.300 4.170 -0.002 0.000 0.243 145 I C 0.015 176.116 176.117 -0.026 0.000 1.094 145 I CA 0.397 61.638 61.300 -0.098 0.000 1.507 145 I CB 0.387 38.178 38.000 -0.349 0.000 1.441 145 I HN 0.245 nan 8.210 nan 0.000 0.465 146 L N -0.001 121.209 121.223 -0.021 0.000 2.359 146 L HA 0.325 4.664 4.340 -0.002 0.000 0.256 146 L C -0.132 176.759 176.870 0.034 0.000 1.026 146 L CA -0.698 54.154 54.840 0.020 0.000 0.828 146 L CB 2.124 44.201 42.059 0.030 0.000 1.406 146 L HN -0.031 nan 8.230 nan 0.000 0.413 147 D N 0.348 120.770 120.400 0.036 0.000 2.350 147 D HA -0.101 4.538 4.640 -0.002 0.000 0.216 147 D C 1.004 177.328 176.300 0.040 0.000 0.968 147 D CA 0.958 54.982 54.000 0.040 0.000 0.894 147 D CB -0.070 40.745 40.800 0.025 0.000 0.909 147 D HN 0.518 nan 8.370 nan 0.000 0.520 148 N N 0.378 119.098 118.700 0.034 0.000 2.251 148 N HA 0.030 4.769 4.740 -0.002 0.000 0.217 148 N C -0.193 175.332 175.510 0.024 0.000 1.124 148 N CA -0.110 52.959 53.050 0.032 0.000 0.843 148 N CB 0.183 38.689 38.487 0.031 0.000 1.024 148 N HN 0.095 nan 8.380 nan 0.000 0.501 149 I N 1.156 121.735 120.570 0.015 0.000 2.436 149 I HA 0.354 4.523 4.170 -0.002 0.000 0.289 149 I C 0.070 176.185 176.117 -0.003 0.000 1.010 149 I CA -0.987 60.307 61.300 -0.011 0.000 1.098 149 I CB 2.118 40.081 38.000 -0.062 0.000 1.266 149 I HN -0.151 nan 8.210 nan 0.000 0.434 150 I N 5.294 125.860 120.570 -0.006 0.000 2.648 150 I HA 0.054 4.222 4.170 -0.002 0.000 0.284 150 I C 0.161 176.262 176.117 -0.028 0.000 1.153 150 I CA 0.676 61.984 61.300 0.013 0.000 1.426 150 I CB 0.578 38.563 38.000 -0.024 0.000 1.381 150 I HN 0.541 nan 8.210 nan 0.000 0.571 151 T N 7.211 121.753 114.554 -0.019 0.000 2.792 151 T HA 0.600 4.949 4.350 -0.002 0.000 0.280 151 T C -0.323 174.373 174.700 -0.007 0.000 0.990 151 T CA -0.388 61.639 62.100 -0.122 0.000 0.960 151 T CB 1.090 69.689 68.868 -0.449 0.000 0.939 151 T HN 0.150 nan 8.240 nan 0.000 0.439 152 I N 2.392 122.982 120.570 0.032 0.000 2.441 152 I HA 0.699 4.868 4.170 -0.002 0.000 0.295 152 I C 0.315 176.516 176.117 0.140 0.000 0.994 152 I CA -0.112 61.272 61.300 0.140 0.000 1.144 152 I CB 2.000 40.094 38.000 0.157 0.000 1.314 152 I HN 0.589 nan 8.210 nan 0.000 0.445 153 S N 2.580 118.367 115.700 0.145 0.000 2.615 153 S HA 0.650 5.119 4.470 -0.002 0.000 0.269 153 S C -0.765 173.943 174.600 0.180 0.000 1.161 153 S CA -0.540 57.702 58.200 0.069 0.000 0.817 153 S CB 1.326 64.480 63.200 -0.075 0.000 1.131 153 S HN 0.523 nan 8.310 nan 0.000 0.467 154 S N 1.311 117.129 115.700 0.196 0.000 2.645 154 S HA 0.260 4.729 4.470 -0.002 0.000 0.266 154 S C -0.511 174.193 174.600 0.174 0.000 1.258 154 S CA -0.385 57.943 58.200 0.214 0.000 0.990 154 S CB 0.497 63.863 63.200 0.277 0.000 0.967 154 S HN 0.729 nan 8.310 nan 0.000 0.556 155 D N 1.121 121.634 120.400 0.188 0.000 2.551 155 D HA 0.121 4.760 4.640 -0.002 0.000 0.223 155 D C 0.656 177.100 176.300 0.241 0.000 1.144 155 D CA -0.036 54.075 54.000 0.185 0.000 1.025 155 D CB -0.703 40.190 40.800 0.156 0.000 1.085 155 D HN 0.276 nan 8.370 nan 0.000 0.506 156 N N 1.422 120.244 118.700 0.203 0.000 2.244 156 N HA -0.201 4.538 4.740 -0.002 0.000 0.183 156 N C 1.384 177.000 175.510 0.177 0.000 1.016 156 N CA 0.569 53.717 53.050 0.163 0.000 0.866 156 N CB -0.155 38.332 38.487 -0.001 0.000 0.980 156 N HN 0.524 nan 8.380 nan 0.000 0.430 157 Y N 2.312 122.670 120.300 0.097 0.000 2.114 157 Y HA -0.096 4.453 4.550 -0.002 0.000 0.284 157 Y C 1.989 177.952 175.900 0.105 0.000 1.143 157 Y CA 1.568 59.720 58.100 0.087 0.000 1.135 157 Y CB -0.341 38.150 38.460 0.053 0.000 0.980 157 Y HN -0.010 nan 8.280 nan 0.000 0.499 158 N N 0.229 119.036 118.700 0.178 0.000 2.244 158 N HA -0.110 4.629 4.740 -0.002 0.000 0.183 158 N C 1.989 177.526 175.510 0.046 0.000 1.016 158 N CA 1.233 54.330 53.050 0.079 0.000 0.866 158 N CB -0.864 37.716 38.487 0.155 0.000 0.980 158 N HN 0.582 nan 8.380 nan 0.000 0.430 159 G N 0.254 109.159 108.800 0.174 0.000 2.422 159 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 159 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 159 G C 1.589 176.639 174.900 0.250 0.000 1.146 159 G CA 1.057 46.321 45.100 0.272 0.000 0.769 159 G HN 0.414 nan 8.290 nan 0.000 0.547 160 G N 0.563 109.475 108.800 0.187 0.000 2.402 160 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.216 160 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.216 160 G C 1.866 176.743 174.900 -0.038 0.000 1.162 160 G CA 1.094 46.243 45.100 0.081 0.000 0.777 160 G HN 0.434 nan 8.290 nan 0.000 0.539 161 R N 0.390 120.786 120.500 -0.172 0.000 2.091 161 R HA 0.076 4.415 4.340 -0.002 0.000 0.238 161 R C 2.549 178.817 176.300 -0.053 0.000 1.136 161 R CA 1.558 57.563 56.100 -0.158 0.000 0.959 161 R CB -0.637 29.536 30.300 -0.212 0.000 0.856 161 R HN 0.406 nan 8.270 nan 0.000 0.437 162 M N -0.536 119.033 119.600 -0.052 0.000 2.117 162 M HA -0.096 4.383 4.480 -0.002 0.000 0.262 162 M C 2.230 178.495 176.300 -0.058 0.000 1.065 162 M CA 1.913 57.186 55.300 -0.044 0.000 1.114 162 M CB -0.329 32.233 32.600 -0.064 0.000 1.361 162 M HN 0.320 nan 8.290 nan 0.000 0.408 163 A N -0.015 122.722 122.820 -0.138 0.000 1.902 163 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 163 A C 1.992 179.550 177.584 -0.043 0.000 1.181 163 A CA 1.403 53.305 52.037 -0.224 0.000 0.623 163 A CB -0.961 17.486 19.000 -0.921 0.000 0.818 163 A HN 0.527 nan 8.150 nan 0.000 0.443 164 F N 1.259 121.093 119.950 -0.193 0.000 2.102 164 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 164 F C 1.754 177.437 175.800 -0.196 0.000 1.105 164 F CA 2.100 59.827 58.000 -0.455 0.000 1.239 164 F CB -0.210 38.271 39.000 -0.866 0.000 0.991 164 F HN 0.223 nan 8.300 nan 0.000 0.474 165 D N -0.954 119.427 120.400 -0.032 0.000 2.149 165 D HA -0.230 4.409 4.640 -0.002 0.000 0.198 165 D C 2.020 178.283 176.300 -0.063 0.000 0.990 165 D CA 1.778 55.764 54.000 -0.024 0.000 0.839 165 D CB -0.583 40.243 40.800 0.043 0.000 0.948 165 D HN 0.465 nan 8.370 nan 0.000 0.460 166 H N 0.390 119.377 119.070 -0.138 0.000 2.326 166 H HA 0.052 4.605 4.556 -0.004 0.000 0.301 166 H C 2.186 177.430 175.328 -0.140 0.000 1.081 166 H CA 1.132 57.112 56.048 -0.113 0.000 1.334 166 H CB -0.386 29.318 29.762 -0.095 0.000 1.385 166 H HN 0.032 nan 8.280 nan 0.000 0.504 167 L N -0.867 120.209 121.223 -0.245 0.000 2.012 167 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 167 L C 2.222 178.883 176.870 -0.347 0.000 1.073 167 L CA 1.701 56.365 54.840 -0.293 0.000 0.748 167 L CB -0.658 41.298 42.059 -0.173 0.000 0.891 167 L HN 0.338 nan 8.230 nan 0.000 0.431 168 Y N 0.849 120.787 120.300 -0.603 0.000 2.181 168 Y HA -0.303 4.245 4.550 -0.003 0.000 0.288 168 Y C 2.754 178.482 175.900 -0.287 0.000 1.146 168 Y CA 2.030 59.827 58.100 -0.505 0.000 1.164 168 Y CB -0.074 37.975 38.460 -0.686 0.000 0.982 168 Y HN 0.222 nan 8.280 nan 0.000 0.515 169 E N 0.033 120.159 120.200 -0.123 0.000 2.153 169 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 169 E C 1.087 177.564 176.600 -0.204 0.000 0.988 169 E CA 1.082 57.414 56.400 -0.113 0.000 0.811 169 E CB 0.022 29.687 29.700 -0.058 0.000 0.746 169 E HN 0.207 nan 8.360 nan 0.000 0.466 170 K N -0.346 119.881 120.400 -0.289 0.000 2.504 170 K HA 0.096 4.415 4.320 -0.002 0.000 0.199 170 K C 0.859 177.318 176.600 -0.235 0.000 1.028 170 K CA 0.657 56.784 56.287 -0.266 0.000 1.164 170 K CB 0.371 32.668 32.500 -0.339 0.000 0.877 170 K HN 0.345 nan 8.250 nan 0.000 0.508 171 G N 0.496 109.123 108.800 -0.288 0.000 2.157 171 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.239 171 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.239 171 G C 0.300 175.040 174.900 -0.267 0.000 0.982 171 G CA -0.056 44.875 45.100 -0.282 0.000 0.650 171 G HN 0.320 nan 8.290 nan 0.000 0.527 172 C N 0.922 120.062 119.300 -0.266 0.000 2.593 172 C HA 0.677 5.136 4.460 -0.002 0.000 0.409 172 C C 1.602 176.492 174.990 -0.167 0.000 1.304 172 C CA -0.232 58.686 59.018 -0.167 0.000 2.007 172 C CB 0.968 28.637 27.740 -0.118 0.000 2.614 172 C HN 0.509 nan 8.230 nan 0.000 0.585 173 R N 0.982 121.443 120.500 -0.064 0.000 2.470 173 R HA 0.128 4.467 4.340 -0.002 0.000 0.210 173 R C -0.106 176.247 176.300 0.088 0.000 0.873 173 R CA 0.160 56.265 56.100 0.008 0.000 1.015 173 R CB -0.026 30.260 30.300 -0.023 0.000 1.348 173 R HN 0.625 nan 8.270 nan 0.000 0.650 174 K N 1.757 122.211 120.400 0.091 0.000 2.263 174 K HA 0.448 4.767 4.320 -0.002 0.000 0.282 174 K C -0.410 176.370 176.600 0.301 0.000 1.089 174 K CA 0.083 56.470 56.287 0.167 0.000 0.907 174 K CB 1.087 33.637 32.500 0.084 0.000 1.148 174 K HN -0.061 nan 8.250 nan 0.000 0.470 175 I N 3.751 124.511 120.570 0.317 0.000 2.545 175 I HA 0.314 4.483 4.170 -0.002 0.000 0.292 175 I C -1.148 175.013 176.117 0.074 0.000 1.040 175 I CA -1.298 60.151 61.300 0.248 0.000 1.068 175 I CB 1.762 39.927 38.000 0.275 0.000 1.251 175 I HN 0.342 nan 8.210 nan 0.000 0.424 176 L N 6.054 127.149 121.223 -0.214 0.000 2.346 176 L HA 0.543 4.882 4.340 -0.002 0.000 0.276 176 L C -1.001 175.776 176.870 -0.155 0.000 1.006 176 L CA -0.216 54.336 54.840 -0.480 0.000 0.817 176 L CB 1.364 42.784 42.059 -1.064 0.000 1.272 176 L HN 0.531 nan 8.230 nan 0.000 0.421 177 H N 4.859 123.755 119.070 -0.291 0.000 2.587 177 H HA 0.499 5.054 4.556 -0.001 0.000 0.325 177 H C -1.078 174.161 175.328 -0.148 0.000 1.012 177 H CA -0.742 55.156 56.048 -0.250 0.000 1.213 177 H CB 0.811 30.477 29.762 -0.161 0.000 1.431 177 H HN 0.633 nan 8.280 nan 0.000 0.492 178 I N 6.877 127.193 120.570 -0.424 0.000 2.294 178 I HA 0.116 4.285 4.170 -0.002 0.000 0.295 178 I C 0.344 176.001 176.117 -0.765 0.000 1.098 178 I CA -0.380 60.598 61.300 -0.536 0.000 1.277 178 I CB 0.093 37.770 38.000 -0.537 0.000 1.434 178 I HN 0.540 nan 8.210 nan 0.000 0.498 179 K N 5.378 125.292 120.400 -0.809 0.000 2.087 179 K HA 0.706 5.024 4.320 -0.002 0.000 0.255 179 K C 0.269 176.433 176.600 -0.727 0.000 0.988 179 K CA -0.718 55.092 56.287 -0.795 0.000 0.915 179 K CB 1.346 33.472 32.500 -0.624 0.000 1.043 179 K HN 0.457 nan 8.250 nan 0.000 0.457 180 G N 1.044 109.288 108.800 -0.926 0.000 2.557 180 G HA2 0.353 4.312 3.960 -0.002 0.000 0.292 180 G HA3 0.353 4.312 3.960 -0.002 0.000 0.292 180 G C -2.505 171.904 174.900 -0.820 0.000 1.237 180 G CA -1.725 42.532 45.100 -1.406 0.000 0.978 180 G HN 0.428 nan 8.290 nan 0.000 0.498 181 P HA 0.048 nan 4.420 nan 0.000 0.265 181 P C 0.617 177.520 177.300 -0.662 0.000 1.187 181 P CA 0.145 62.744 63.100 -0.835 0.000 0.766 181 P CB 0.895 31.785 31.700 -1.349 0.000 0.820 182 E N 2.434 122.361 120.200 -0.454 0.000 2.204 182 E HA -0.156 4.192 4.350 -0.002 0.000 0.195 182 E C 1.256 177.726 176.600 -0.218 0.000 0.990 182 E CA 1.035 57.250 56.400 -0.308 0.000 0.821 182 E CB -0.055 29.495 29.700 -0.250 0.000 0.750 182 E HN 0.320 nan 8.360 nan 0.000 0.477 183 V N -1.132 118.625 119.914 -0.262 0.000 3.380 183 V HA 0.046 4.165 4.120 -0.002 0.000 0.268 183 V C 0.316 176.491 176.094 0.136 0.000 1.168 183 V CA 0.273 62.523 62.300 -0.083 0.000 1.156 183 V CB -0.691 31.089 31.823 -0.071 0.000 0.785 183 V HN -0.001 nan 8.190 nan 0.000 0.487 184 F N 1.743 121.637 119.950 -0.094 0.000 2.350 184 F HA 0.515 5.041 4.527 -0.002 0.000 0.365 184 F C 1.452 177.207 175.800 -0.075 0.000 1.122 184 F CA -1.749 56.206 58.000 -0.075 0.000 1.139 184 F CB 0.309 39.255 39.000 -0.090 0.000 1.220 184 F HN 0.180 nan 8.300 nan 0.000 0.499 185 E N 2.077 122.352 120.200 0.125 0.000 2.130 185 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 185 E C 2.097 178.726 176.600 0.048 0.000 0.998 185 E CA 1.521 57.964 56.400 0.072 0.000 0.806 185 E CB 0.161 29.908 29.700 0.079 0.000 0.738 185 E HN 0.715 nan 8.360 nan 0.000 0.459 186 A N 1.179 124.001 122.820 0.005 0.000 1.902 186 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 186 A C 2.472 180.033 177.584 -0.038 0.000 1.181 186 A CA 2.161 54.165 52.037 -0.055 0.000 0.623 186 A CB -0.998 17.910 19.000 -0.153 0.000 0.818 186 A HN 0.411 nan 8.150 nan 0.000 0.443 187 T N -2.719 111.848 114.554 0.022 0.000 2.951 187 T HA -0.060 4.289 4.350 -0.002 0.000 0.268 187 T C 1.530 176.260 174.700 0.050 0.000 1.073 187 T CA 1.234 63.337 62.100 0.006 0.000 1.134 187 T CB -0.208 68.644 68.868 -0.027 0.000 0.884 187 T HN 0.404 nan 8.240 nan 0.000 0.479 188 E N 1.442 121.670 120.200 0.048 0.000 2.077 188 E HA 0.025 4.374 4.350 -0.002 0.000 0.193 188 E C 2.253 178.980 176.600 0.212 0.000 0.989 188 E CA 0.783 57.245 56.400 0.104 0.000 0.800 188 E CB -0.395 29.336 29.700 0.052 0.000 0.746 188 E HN 0.526 nan 8.360 nan 0.000 0.452 189 L N 0.305 121.620 121.223 0.153 0.000 2.093 189 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 189 L C 2.631 179.607 176.870 0.176 0.000 1.085 189 L CA 0.991 55.952 54.840 0.202 0.000 0.755 189 L CB -0.251 41.916 42.059 0.179 0.000 0.904 189 L HN 0.029 nan 8.230 nan 0.000 0.435 190 R N -0.953 119.614 120.500 0.112 0.000 2.081 190 R HA -0.238 4.100 4.340 -0.002 0.000 0.235 190 R C 2.311 178.763 176.300 0.253 0.000 1.131 190 R CA 1.933 58.117 56.100 0.140 0.000 0.960 190 R CB -0.666 29.668 30.300 0.058 0.000 0.856 190 R HN 0.320 nan 8.270 nan 0.000 0.436 191 Y N 2.038 122.443 120.300 0.174 0.000 2.145 191 Y HA -0.265 4.284 4.550 -0.001 0.000 0.286 191 Y C 2.228 178.242 175.900 0.190 0.000 1.145 191 Y CA 1.702 59.942 58.100 0.233 0.000 1.148 191 Y CB -0.119 38.426 38.460 0.142 0.000 0.981 191 Y HN -0.213 nan 8.280 nan 0.000 0.507 192 K N 0.531 120.902 120.400 -0.049 0.000 2.097 192 K HA -0.007 4.311 4.320 -0.002 0.000 0.205 192 K C 2.333 178.869 176.600 -0.107 0.000 1.050 192 K CA 1.632 57.838 56.287 -0.136 0.000 0.938 192 K CB -1.124 31.473 32.500 0.162 0.000 0.718 192 K HN 0.464 nan 8.250 nan 0.000 0.442 193 G N -0.583 108.058 108.800 -0.265 0.000 2.408 193 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 193 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 193 G C 1.527 176.237 174.900 -0.317 0.000 1.150 193 G CA 0.579 45.218 45.100 -0.768 0.000 0.776 193 G HN 0.354 nan 8.290 nan 0.000 0.542 194 F N 0.664 120.464 119.950 -0.250 0.000 2.102 194 F HA 0.021 4.547 4.527 -0.002 0.000 0.298 194 F C 2.317 177.979 175.800 -0.230 0.000 1.105 194 F CA 1.214 59.126 58.000 -0.148 0.000 1.239 194 F CB -0.162 38.838 39.000 -0.000 0.000 0.991 194 F HN 0.118 nan 8.300 nan 0.000 0.474 195 L N 0.505 121.709 121.223 -0.032 0.000 2.046 195 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 195 L C 1.868 178.571 176.870 -0.278 0.000 1.077 195 L CA 1.979 56.748 54.840 -0.118 0.000 0.747 195 L CB -1.136 40.804 42.059 -0.198 0.000 0.896 195 L HN 0.023 nan 8.230 nan 0.000 0.432 196 D N -0.277 119.976 120.400 -0.245 0.000 2.144 196 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 196 D C 2.140 178.221 176.300 -0.365 0.000 0.984 196 D CA 1.373 55.249 54.000 -0.207 0.000 0.834 196 D CB -0.548 40.225 40.800 -0.044 0.000 0.955 196 D HN 0.515 nan 8.370 nan 0.000 0.465 197 G N 0.795 109.262 108.800 -0.556 0.000 2.421 197 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 197 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 197 G C 1.731 175.794 174.900 -1.395 0.000 1.171 197 G CA 1.309 45.897 45.100 -0.853 0.000 0.775 197 G HN 0.402 nan 8.290 nan 0.000 0.543 198 A N 0.631 122.453 122.820 -1.663 0.000 1.902 198 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 198 A C 2.477 179.759 177.584 -0.504 0.000 1.181 198 A CA 1.499 52.834 52.037 -1.170 0.000 0.623 198 A CB -0.319 18.308 19.000 -0.622 0.000 0.818 198 A HN 0.250 nan 8.150 nan 0.000 0.443 199 R N -0.433 119.841 120.500 -0.377 0.000 2.096 199 R HA -0.067 4.272 4.340 -0.002 0.000 0.235 199 R C 2.340 178.525 176.300 -0.192 0.000 1.127 199 R CA 1.271 57.249 56.100 -0.203 0.000 0.968 199 R CB -0.877 29.336 30.300 -0.146 0.000 0.861 199 R HN 0.531 nan 8.270 nan 0.000 0.440 200 A N 1.237 123.904 122.820 -0.254 0.000 2.019 200 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 200 A C 1.606 179.079 177.584 -0.185 0.000 1.164 200 A CA 1.205 53.126 52.037 -0.194 0.000 0.644 200 A CB -0.004 18.876 19.000 -0.201 0.000 0.805 200 A HN 0.030 nan 8.150 nan 0.000 0.449 201 K N 0.081 120.337 120.400 -0.241 0.000 2.372 201 K HA 0.087 4.406 4.320 -0.002 0.000 0.200 201 K C -0.546 176.019 176.600 -0.058 0.000 1.022 201 K CA 0.116 56.292 56.287 -0.185 0.000 1.125 201 K CB 0.027 32.303 32.500 -0.374 0.000 0.855 201 K HN 0.450 nan 8.250 nan 0.000 0.524 202 D N 0.951 121.311 120.400 -0.068 0.000 2.772 202 D HA -0.220 4.419 4.640 -0.002 0.000 0.233 202 D C -0.631 175.682 176.300 0.023 0.000 1.143 202 D CA 0.559 54.548 54.000 -0.018 0.000 0.700 202 D CB -0.981 39.820 40.800 0.002 0.000 1.076 202 D HN 0.112 nan 8.370 nan 0.000 0.430 203 L N 0.942 122.177 121.223 0.019 0.000 2.322 203 L HA 0.287 4.626 4.340 -0.002 0.000 0.281 203 L C 0.352 177.260 176.870 0.063 0.000 1.014 203 L CA -0.300 54.593 54.840 0.089 0.000 0.815 203 L CB 1.503 43.683 42.059 0.203 0.000 1.247 203 L HN -0.109 nan 8.230 nan 0.000 0.421 204 E N 4.748 124.997 120.200 0.082 0.000 2.313 204 E HA 0.340 4.689 4.350 -0.002 0.000 0.276 204 E C -0.829 175.829 176.600 0.097 0.000 1.031 204 E CA -0.401 56.050 56.400 0.085 0.000 0.857 204 E CB 1.299 31.050 29.700 0.084 0.000 1.040 204 E HN 0.348 nan 8.360 nan 0.000 0.408 205 I N 2.407 123.016 120.570 0.065 0.000 2.646 205 I HA 0.290 4.458 4.170 -0.002 0.000 0.299 205 I C -0.155 175.846 176.117 -0.194 0.000 1.036 205 I CA -0.752 60.527 61.300 -0.034 0.000 1.074 205 I CB 1.810 39.739 38.000 -0.118 0.000 1.258 205 I HN 0.385 nan 8.210 nan 0.000 0.430 206 D N 3.784 124.050 120.400 -0.224 0.000 2.217 206 D HA 0.597 5.236 4.640 -0.002 0.000 0.248 206 D C -0.994 174.992 176.300 -0.523 0.000 1.008 206 D CA 0.102 53.988 54.000 -0.190 0.000 0.914 206 D CB 1.691 42.544 40.800 0.088 0.000 1.182 206 D HN 0.065 nan 8.370 nan 0.000 0.451 207 F N 0.420 120.432 119.950 0.104 0.000 2.551 207 F HA 0.539 5.065 4.527 -0.002 0.000 0.316 207 F C 0.081 175.867 175.800 -0.023 0.000 1.089 207 F CA -0.834 57.186 58.000 0.033 0.000 0.915 207 F CB 1.549 40.591 39.000 0.071 0.000 1.186 207 F HN 0.005 nan 8.300 nan 0.000 0.456 208 I N 1.619 122.238 120.570 0.082 0.000 2.498 208 I HA 0.301 4.470 4.170 -0.002 0.000 0.290 208 I C -0.873 175.237 176.117 -0.011 0.000 1.032 208 I CA -0.617 60.718 61.300 0.059 0.000 1.073 208 I CB 2.243 40.286 38.000 0.072 0.000 1.251 208 I HN 0.597 nan 8.210 nan 0.000 0.426 209 E N 6.151 126.361 120.200 0.017 0.000 2.114 209 E HA 0.369 4.718 4.350 -0.002 0.000 0.266 209 E C -1.302 175.359 176.600 0.102 0.000 0.896 209 E CA -0.669 55.685 56.400 -0.076 0.000 0.750 209 E CB 0.905 30.505 29.700 -0.167 0.000 1.121 209 E HN 0.235 nan 8.360 nan 0.000 0.413 210 F N 2.286 122.124 119.950 -0.187 0.000 2.418 210 F HA 0.117 4.644 4.527 -0.001 0.000 0.341 210 F C 1.484 177.131 175.800 -0.255 0.000 1.120 210 F CA -0.486 57.447 58.000 -0.112 0.000 1.232 210 F CB 1.350 40.390 39.000 0.065 0.000 1.175 210 F HN 0.546 nan 8.300 nan 0.000 0.569 211 Q N 1.322 121.080 119.800 -0.070 0.000 2.319 211 Q HA 0.079 4.418 4.340 -0.002 0.000 0.202 211 Q C -0.460 175.171 176.000 -0.615 0.000 0.896 211 Q CA 0.459 56.039 55.803 -0.372 0.000 0.942 211 Q CB 0.103 28.594 28.738 -0.413 0.000 1.083 211 Q HN 0.675 nan 8.270 nan 0.000 0.510 212 H N -1.120 117.927 119.070 -0.038 0.000 2.961 212 H HA 0.256 4.810 4.556 -0.002 0.000 0.371 212 H C -0.785 174.711 175.328 0.281 0.000 1.190 212 H CA -0.938 55.146 56.048 0.061 0.000 1.138 212 H CB 1.305 31.095 29.762 0.047 0.000 1.816 212 H HN -0.169 nan 8.280 nan 0.000 0.551 213 D N 0.202 120.948 120.400 0.577 0.000 2.372 213 D HA -0.019 4.620 4.640 -0.002 0.000 0.243 213 D C -0.197 176.418 176.300 0.526 0.000 1.297 213 D CA -0.401 54.015 54.000 0.694 0.000 0.958 213 D CB 0.481 41.671 40.800 0.650 0.000 1.114 213 D HN 0.268 nan 8.370 nan 0.000 0.496 214 F N 1.096 121.255 119.950 0.349 0.000 2.623 214 F HA 0.050 4.576 4.527 -0.001 0.000 0.383 214 F C 0.162 176.058 175.800 0.160 0.000 1.077 214 F CA 0.766 58.896 58.000 0.216 0.000 1.268 214 F CB 0.132 39.223 39.000 0.152 0.000 1.053 214 F HN 0.169 nan 8.300 nan 0.000 0.571 215 Q N 3.936 123.264 119.800 -0.788 0.000 2.421 215 Q HA 0.330 4.669 4.340 -0.002 0.000 0.280 215 Q C 0.489 175.825 176.000 -1.106 0.000 1.085 215 Q CA -1.001 54.368 55.803 -0.723 0.000 0.807 215 Q CB 2.250 30.762 28.738 -0.376 0.000 1.405 215 Q HN 0.527 nan 8.270 nan 0.000 0.419 216 V N 1.744 121.251 119.914 -0.678 0.000 2.469 216 V HA -0.323 3.796 4.120 -0.002 0.000 0.251 216 V C 2.065 178.002 176.094 -0.262 0.000 1.064 216 V CA 2.438 64.501 62.300 -0.396 0.000 1.066 216 V CB -0.735 31.017 31.823 -0.117 0.000 0.667 216 V HN 0.763 nan 8.190 nan 0.000 0.461 217 K N 0.326 120.574 120.400 -0.253 0.000 2.281 217 K HA -0.217 4.101 4.320 -0.002 0.000 0.203 217 K C 2.089 178.590 176.600 -0.166 0.000 1.046 217 K CA 1.995 58.176 56.287 -0.177 0.000 0.938 217 K CB -0.484 31.911 32.500 -0.174 0.000 0.737 217 K HN 0.426 nan 8.250 nan 0.000 0.458 218 M N 1.256 120.719 119.600 -0.229 0.000 2.267 218 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 218 M C 1.579 177.860 176.300 -0.032 0.000 1.063 218 M CA 1.382 56.597 55.300 -0.140 0.000 1.090 218 M CB -0.049 32.479 32.600 -0.119 0.000 1.392 218 M HN 0.198 nan 8.290 nan 0.000 0.422 219 L N -0.549 120.674 121.223 -0.001 0.000 2.465 219 L HA -0.115 4.223 4.340 -0.002 0.000 0.224 219 L C 1.080 177.965 176.870 0.024 0.000 1.145 219 L CA 0.800 55.677 54.840 0.062 0.000 0.834 219 L CB -0.363 41.757 42.059 0.102 0.000 0.944 219 L HN 0.327 nan 8.230 nan 0.000 0.451 220 E N -0.659 119.533 120.200 -0.013 0.000 2.501 220 E HA 0.135 4.484 4.350 -0.002 0.000 0.201 220 E C -0.182 176.401 176.600 -0.029 0.000 1.016 220 E CA -0.086 56.303 56.400 -0.017 0.000 0.920 220 E CB 0.531 30.215 29.700 -0.026 0.000 1.023 220 E HN 0.425 nan 8.360 nan 0.000 0.474 221 E N 1.324 121.500 120.200 -0.040 0.000 2.191 221 E HA 0.225 4.574 4.350 -0.002 0.000 0.274 221 E C -0.838 175.741 176.600 -0.035 0.000 0.948 221 E CA -0.678 55.688 56.400 -0.056 0.000 0.802 221 E CB 1.393 31.029 29.700 -0.106 0.000 1.137 221 E HN -0.011 nan 8.360 nan 0.000 0.397 222 D N 1.620 122.004 120.400 -0.026 0.000 2.268 222 D HA 0.376 5.015 4.640 -0.002 0.000 0.249 222 D C -0.161 176.138 176.300 -0.002 0.000 1.008 222 D CA -0.404 53.596 54.000 -0.001 0.000 0.939 222 D CB 1.461 42.266 40.800 0.008 0.000 1.170 222 D HN 0.273 nan 8.370 nan 0.000 0.468 223 I N 1.579 122.170 120.570 0.034 0.000 2.353 223 I HA 0.082 4.251 4.170 -0.002 0.000 0.293 223 I C 0.593 176.744 176.117 0.056 0.000 0.992 223 I CA -0.679 60.656 61.300 0.058 0.000 1.268 223 I CB 0.894 38.965 38.000 0.118 0.000 1.387 223 I HN 0.171 nan 8.210 nan 0.000 0.478 224 N N 3.676 122.406 118.700 0.050 0.000 2.458 224 N HA -0.050 4.689 4.740 -0.002 0.000 0.258 224 N C 0.346 175.893 175.510 0.062 0.000 1.219 224 N CA 0.936 54.014 53.050 0.047 0.000 0.902 224 N CB 0.447 38.959 38.487 0.042 0.000 1.076 224 N HN 0.603 nan 8.380 nan 0.000 0.455 225 S N 1.354 117.086 115.700 0.055 0.000 3.635 225 S HA -0.213 4.256 4.470 -0.002 0.000 0.328 225 S C 0.983 175.630 174.600 0.078 0.000 1.135 225 S CA 0.800 59.037 58.200 0.061 0.000 0.942 225 S CB -1.514 61.726 63.200 0.066 0.000 0.930 225 S HN 0.759 nan 8.310 nan 0.000 0.512 226 M N 2.227 121.871 119.600 0.074 0.000 2.195 226 M HA -0.164 4.315 4.480 -0.002 0.000 0.260 226 M C 1.880 178.227 176.300 0.078 0.000 1.066 226 M CA 2.482 57.833 55.300 0.085 0.000 1.089 226 M CB -0.374 32.269 32.600 0.072 0.000 1.377 226 M HN 0.543 nan 8.290 nan 0.000 0.411 227 K N -1.628 118.808 120.400 0.059 0.000 2.280 227 K HA -0.158 4.161 4.320 -0.002 0.000 0.202 227 K C 0.663 177.290 176.600 0.044 0.000 1.047 227 K CA 1.703 58.019 56.287 0.047 0.000 0.942 227 K CB -0.459 32.061 32.500 0.033 0.000 0.739 227 K HN 0.307 nan 8.250 nan 0.000 0.457 228 D N 0.802 121.235 120.400 0.054 0.000 2.354 228 D HA 0.042 4.681 4.640 -0.002 0.000 0.209 228 D C 1.715 178.052 176.300 0.063 0.000 1.015 228 D CA 0.245 54.264 54.000 0.030 0.000 0.867 228 D CB 0.194 41.010 40.800 0.026 0.000 0.933 228 D HN 0.186 nan 8.370 nan 0.000 0.520 229 I N 0.713 121.373 120.570 0.149 0.000 2.394 229 I HA -0.135 4.033 4.170 -0.002 0.000 0.251 229 I C 2.416 178.677 176.117 0.240 0.000 1.136 229 I CA 0.561 62.032 61.300 0.285 0.000 1.425 229 I CB -0.847 37.279 38.000 0.210 0.000 1.079 229 I HN -0.061 nan 8.210 nan 0.000 0.425 230 V N 1.979 121.964 119.914 0.119 0.000 2.867 230 V HA -0.220 3.899 4.120 -0.002 0.000 0.260 230 V C 1.972 178.095 176.094 0.048 0.000 1.099 230 V CA 1.642 63.993 62.300 0.084 0.000 1.122 230 V CB -0.618 31.235 31.823 0.050 0.000 0.708 230 V HN 0.410 nan 8.190 nan 0.000 0.490 231 N N -0.994 117.693 118.700 -0.021 0.000 2.459 231 N HA -0.026 4.713 4.740 -0.002 0.000 0.181 231 N C 0.229 175.637 175.510 -0.170 0.000 1.046 231 N CA 0.431 53.407 53.050 -0.124 0.000 0.904 231 N CB -0.236 38.125 38.487 -0.210 0.000 0.964 231 N HN 0.550 nan 8.380 nan 0.000 0.444 232 Y N 1.307 121.621 120.300 0.023 0.000 2.379 232 Y HA 0.008 4.556 4.550 -0.002 0.000 0.337 232 Y C 1.612 177.522 175.900 0.016 0.000 1.238 232 Y CA -0.158 57.958 58.100 0.026 0.000 1.405 232 Y CB 0.661 39.144 38.460 0.039 0.000 1.310 232 Y HN -0.078 nan 8.280 nan 0.000 0.569 233 D N 0.576 121.082 120.400 0.178 0.000 2.162 233 D HA 0.106 4.744 4.640 -0.002 0.000 0.203 233 D C 0.696 177.047 176.300 0.084 0.000 0.967 233 D CA 1.118 55.168 54.000 0.083 0.000 0.840 233 D CB 0.187 41.006 40.800 0.030 0.000 0.972 233 D HN 0.656 nan 8.370 nan 0.000 0.482 234 G N -0.355 108.521 108.800 0.125 0.000 2.696 234 G HA2 0.622 4.581 3.960 -0.002 0.000 0.295 234 G HA3 0.622 4.581 3.960 -0.002 0.000 0.295 234 G C -1.382 173.583 174.900 0.108 0.000 1.398 234 G CA -0.583 44.574 45.100 0.095 0.000 0.920 234 G HN -0.006 nan 8.290 nan 0.000 0.492 235 I N 0.986 121.613 120.570 0.094 0.000 2.533 235 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 235 I C -1.393 174.814 176.117 0.151 0.000 1.056 235 I CA -0.772 60.562 61.300 0.055 0.000 1.057 235 I CB 2.474 40.468 38.000 -0.009 0.000 1.240 235 I HN 0.416 nan 8.210 nan 0.000 0.423 236 F N 8.022 127.935 119.950 -0.062 0.000 2.404 236 F HA 0.646 5.173 4.527 -0.000 0.000 0.354 236 F C -0.790 175.011 175.800 0.002 0.000 1.122 236 F CA -0.942 56.998 58.000 -0.100 0.000 1.080 236 F CB 1.060 39.750 39.000 -0.516 0.000 1.131 236 F HN 0.043 nan 8.300 nan 0.000 0.471 237 V N 8.366 128.149 119.914 -0.217 0.000 2.483 237 V HA 0.145 4.264 4.120 -0.002 0.000 0.295 237 V C 0.893 176.648 176.094 -0.564 0.000 1.035 237 V CA -0.617 61.441 62.300 -0.403 0.000 0.896 237 V CB 1.255 32.892 31.823 -0.311 0.000 0.986 237 V HN 0.776 nan 8.190 nan 0.000 0.447 238 F N 2.019 121.661 119.950 -0.514 0.000 2.333 238 F HA 0.009 4.535 4.527 -0.002 0.000 0.300 238 F C 0.704 176.393 175.800 -0.184 0.000 1.083 238 F CA 0.735 58.489 58.000 -0.410 0.000 1.395 238 F CB -0.398 38.426 39.000 -0.293 0.000 1.056 238 F HN 0.679 nan 8.300 nan 0.000 0.529 239 N N -1.393 116.922 118.700 -0.642 0.000 2.934 239 N HA 0.141 4.880 4.740 -0.002 0.000 0.253 239 N C -0.399 174.946 175.510 -0.276 0.000 1.466 239 N CA -0.455 52.425 53.050 -0.283 0.000 0.858 239 N CB 0.313 38.687 38.487 -0.190 0.000 1.459 239 N HN -0.177 nan 8.380 nan 0.000 0.532 240 D N -0.062 120.251 120.400 -0.145 0.000 2.144 240 D HA -0.044 4.595 4.640 -0.002 0.000 0.200 240 D C 1.506 177.694 176.300 -0.188 0.000 0.978 240 D CA 0.863 54.782 54.000 -0.134 0.000 0.833 240 D CB -0.012 40.728 40.800 -0.100 0.000 0.961 240 D HN 0.543 nan 8.370 nan 0.000 0.470 241 I N 0.963 121.403 120.570 -0.216 0.000 2.315 241 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 241 I C 2.026 178.019 176.117 -0.206 0.000 1.117 241 I CA 0.923 62.057 61.300 -0.276 0.000 1.404 241 I CB -0.312 37.493 38.000 -0.324 0.000 1.071 241 I HN -0.083 nan 8.210 nan 0.000 0.419 242 A N 0.476 123.169 122.820 -0.212 0.000 1.933 242 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 242 A C 2.506 180.005 177.584 -0.141 0.000 1.175 242 A CA 1.689 53.633 52.037 -0.156 0.000 0.628 242 A CB -1.288 17.329 19.000 -0.638 0.000 0.814 242 A HN 0.523 nan 8.150 nan 0.000 0.444 243 A N -0.028 122.663 122.820 -0.216 0.000 1.940 243 A HA 0.121 4.440 4.320 -0.002 0.000 0.219 243 A C 2.489 180.037 177.584 -0.059 0.000 1.176 243 A CA 2.110 54.071 52.037 -0.126 0.000 0.631 243 A CB -0.999 17.938 19.000 -0.106 0.000 0.814 243 A HN 1.084 nan 8.150 nan 0.000 0.446 244 A N -0.226 122.547 122.820 -0.078 0.000 1.940 244 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 244 A C 2.460 180.045 177.584 0.002 0.000 1.176 244 A CA 2.635 54.640 52.037 -0.052 0.000 0.631 244 A CB -1.405 17.526 19.000 -0.116 0.000 0.814 244 A HN 0.819 nan 8.150 nan 0.000 0.446 245 T N -2.808 111.768 114.554 0.038 0.000 2.821 245 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 245 T C 1.693 176.466 174.700 0.121 0.000 1.046 245 T CA 1.464 63.639 62.100 0.124 0.000 1.139 245 T CB -0.737 68.276 68.868 0.241 0.000 0.871 245 T HN 0.072 nan 8.240 nan 0.000 0.454 246 V N 1.660 121.638 119.914 0.107 0.000 2.295 246 V HA -0.111 4.008 4.120 -0.002 0.000 0.246 246 V C 2.847 178.983 176.094 0.070 0.000 1.049 246 V CA 2.104 64.463 62.300 0.098 0.000 1.024 246 V CB -0.714 31.140 31.823 0.051 0.000 0.648 246 V HN 0.459 nan 8.190 nan 0.000 0.447 247 M N -0.489 119.139 119.600 0.047 0.000 2.159 247 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 247 M C 2.415 178.749 176.300 0.056 0.000 1.063 247 M CA 1.835 57.162 55.300 0.045 0.000 1.110 247 M CB -0.515 32.103 32.600 0.031 0.000 1.374 247 M HN 0.264 nan 8.290 nan 0.000 0.411 248 R N 0.872 121.409 120.500 0.060 0.000 2.091 248 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 248 R C 2.095 178.435 176.300 0.066 0.000 1.136 248 R CA 1.786 57.925 56.100 0.065 0.000 0.959 248 R CB -0.328 30.014 30.300 0.070 0.000 0.856 248 R HN 0.323 nan 8.270 nan 0.000 0.437 249 A N 1.279 124.144 122.820 0.074 0.000 1.902 249 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 249 A C 2.258 179.882 177.584 0.067 0.000 1.181 249 A CA 1.256 53.337 52.037 0.073 0.000 0.623 249 A CB -0.516 18.535 19.000 0.086 0.000 0.818 249 A HN 0.368 nan 8.150 nan 0.000 0.443 250 L N -0.783 120.481 121.223 0.068 0.000 2.046 250 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 250 L C 2.593 179.497 176.870 0.057 0.000 1.077 250 L CA 1.758 56.636 54.840 0.063 0.000 0.747 250 L CB -0.416 41.680 42.059 0.063 0.000 0.896 250 L HN 0.344 nan 8.230 nan 0.000 0.432 251 K N -0.235 120.200 120.400 0.058 0.000 2.097 251 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 251 K C 2.084 178.714 176.600 0.050 0.000 1.049 251 K CA 0.981 57.302 56.287 0.057 0.000 0.933 251 K CB -0.024 32.514 32.500 0.064 0.000 0.717 251 K HN 0.085 nan 8.250 nan 0.000 0.442 252 K N 0.745 121.174 120.400 0.049 0.000 2.209 252 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 252 K C 1.570 178.194 176.600 0.039 0.000 1.048 252 K CA 1.127 57.440 56.287 0.043 0.000 0.940 252 K CB 0.005 32.531 32.500 0.043 0.000 0.729 252 K HN 0.234 nan 8.250 nan 0.000 0.451 253 R N -0.335 120.191 120.500 0.042 0.000 2.359 253 R HA 0.119 4.458 4.340 -0.002 0.000 0.231 253 R C 0.791 177.113 176.300 0.036 0.000 0.913 253 R CA 0.581 56.704 56.100 0.039 0.000 1.075 253 R CB 0.293 30.618 30.300 0.043 0.000 1.087 253 R HN 0.249 nan 8.270 nan 0.000 0.515 254 G N 1.352 110.175 108.800 0.038 0.000 2.143 254 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 254 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 254 G C 0.219 175.142 174.900 0.037 0.000 0.991 254 G CA 0.134 45.255 45.100 0.036 0.000 0.689 254 G HN 0.166 nan 8.290 nan 0.000 0.522 255 V N 0.932 120.871 119.914 0.042 0.000 2.614 255 V HA 0.489 4.607 4.120 -0.002 0.000 0.291 255 V C 0.934 177.053 176.094 0.041 0.000 1.049 255 V CA 0.284 62.609 62.300 0.041 0.000 1.038 255 V CB 1.675 33.527 31.823 0.048 0.000 0.980 255 V HN 0.350 nan 8.190 nan 0.000 0.481 256 S N 5.517 121.238 115.700 0.035 0.000 2.457 256 S HA 0.629 5.097 4.470 -0.002 0.000 0.289 256 S C -0.339 174.276 174.600 0.024 0.000 1.163 256 S CA -0.308 57.911 58.200 0.033 0.000 1.078 256 S CB 0.503 63.720 63.200 0.027 0.000 0.987 256 S HN 0.492 nan 8.310 nan 0.000 0.482 257 I N 5.574 126.155 120.570 0.017 0.000 2.406 257 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 257 I C -1.712 174.390 176.117 -0.026 0.000 0.999 257 I CA -2.103 59.197 61.300 0.001 0.000 1.124 257 I CB 2.437 40.438 38.000 0.002 0.000 1.289 257 I HN 0.438 nan 8.210 nan 0.000 0.441 258 P HA 0.137 nan 4.420 nan 0.000 0.268 258 P C 0.620 177.914 177.300 -0.010 0.000 1.329 258 P CA 0.120 63.210 63.100 -0.016 0.000 0.899 258 P CB 0.579 32.264 31.700 -0.025 0.000 1.378 259 Q N 0.749 120.546 119.800 -0.006 0.000 2.135 259 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 259 Q C 1.883 177.883 176.000 0.000 0.000 0.981 259 Q CA 1.774 57.574 55.803 -0.004 0.000 0.856 259 Q CB -0.294 28.445 28.738 0.002 0.000 0.902 259 Q HN 0.449 nan 8.270 nan 0.000 0.425 260 E N -1.213 118.993 120.200 0.010 0.000 2.340 260 E HA 0.193 4.542 4.350 -0.002 0.000 0.198 260 E C -0.489 176.127 176.600 0.026 0.000 0.961 260 E CA 0.115 56.524 56.400 0.016 0.000 0.905 260 E CB 1.360 31.073 29.700 0.022 0.000 0.884 260 E HN 0.004 nan 8.360 nan 0.000 0.491 261 V N 1.213 121.145 119.914 0.030 0.000 2.969 261 V HA 0.193 4.312 4.120 -0.002 0.000 0.304 261 V C -1.912 174.201 176.094 0.032 0.000 1.192 261 V CA -0.681 61.647 62.300 0.046 0.000 0.962 261 V CB 2.115 33.984 31.823 0.077 0.000 1.045 261 V HN -0.015 nan 8.190 nan 0.000 0.428 262 Q N 5.274 125.093 119.800 0.031 0.000 2.235 262 Q HA 0.670 5.009 4.340 -0.002 0.000 0.256 262 Q C -1.210 174.817 176.000 0.046 0.000 0.951 262 Q CA -0.806 55.009 55.803 0.021 0.000 0.890 262 Q CB 2.420 31.153 28.738 -0.008 0.000 1.279 262 Q HN 0.592 nan 8.270 nan 0.000 0.444 263 I N 2.435 123.035 120.570 0.050 0.000 2.582 263 I HA 0.487 4.656 4.170 -0.002 0.000 0.292 263 I C -0.630 175.546 176.117 0.097 0.000 1.066 263 I CA -0.651 60.690 61.300 0.068 0.000 1.053 263 I CB 1.643 39.667 38.000 0.040 0.000 1.241 263 I HN 0.653 nan 8.210 nan 0.000 0.421 264 I N 3.617 124.282 120.570 0.158 0.000 2.545 264 I HA 0.750 4.919 4.170 -0.002 0.000 0.292 264 I C 0.112 176.392 176.117 0.271 0.000 1.040 264 I CA -0.111 61.303 61.300 0.189 0.000 1.068 264 I CB 2.139 40.259 38.000 0.201 0.000 1.251 264 I HN 0.682 nan 8.210 nan 0.000 0.424 265 G N 5.367 114.276 108.800 0.183 0.000 2.890 265 G HA2 0.547 4.505 3.960 -0.002 0.000 0.189 265 G HA3 0.547 4.505 3.960 -0.002 0.000 0.189 265 G C -1.711 173.390 174.900 0.335 0.000 1.342 265 G CA -0.434 44.770 45.100 0.173 0.000 1.026 265 G HN 0.505 nan 8.290 nan 0.000 0.579 266 F N -1.125 118.850 119.950 0.042 0.000 2.635 266 F HA 0.457 4.983 4.527 -0.001 0.000 0.314 266 F C -0.352 175.405 175.800 -0.071 0.000 1.119 266 F CA -0.442 57.589 58.000 0.052 0.000 1.000 266 F CB 2.288 41.360 39.000 0.120 0.000 1.278 266 F HN 0.542 nan 8.300 nan 0.000 0.446 267 D N 1.391 121.789 120.400 -0.003 0.000 2.663 267 D HA -0.155 4.484 4.640 -0.002 0.000 0.229 267 D C -0.221 176.086 176.300 0.012 0.000 0.497 267 D CA 0.948 54.941 54.000 -0.011 0.000 0.890 267 D CB -0.716 40.062 40.800 -0.036 0.000 1.523 267 D HN 0.530 nan 8.370 nan 0.000 0.688 268 N N 0.826 119.513 118.700 -0.023 0.000 2.727 268 N HA -0.171 4.568 4.740 -0.002 0.000 0.251 268 N C -0.521 175.031 175.510 0.070 0.000 1.040 268 N CA 1.194 54.248 53.050 0.007 0.000 0.712 268 N CB -0.923 37.561 38.487 -0.005 0.000 0.912 268 N HN 0.512 nan 8.380 nan 0.000 0.545 269 S N -0.510 115.223 115.700 0.055 0.000 2.669 269 S HA 0.506 4.975 4.470 -0.002 0.000 0.270 269 S C 1.586 176.178 174.600 -0.014 0.000 1.225 269 S CA -0.216 58.004 58.200 0.033 0.000 0.991 269 S CB 0.441 63.623 63.200 -0.031 0.000 0.987 269 S HN 0.356 nan 8.310 nan 0.000 0.552 270 F N -0.305 119.655 119.950 0.017 0.000 2.365 270 F HA 0.115 4.641 4.527 -0.002 0.000 0.300 270 F C 1.584 177.382 175.800 -0.004 0.000 1.090 270 F CA 0.253 58.254 58.000 0.003 0.000 1.408 270 F CB -0.745 38.254 39.000 -0.002 0.000 1.060 270 F HN 0.470 nan 8.300 nan 0.000 0.534 271 I N 1.891 122.256 120.570 -0.343 0.000 2.454 271 I HA -0.018 4.151 4.170 -0.002 0.000 0.254 271 I C 2.427 178.517 176.117 -0.045 0.000 1.156 271 I CA 1.411 62.594 61.300 -0.194 0.000 1.433 271 I CB -1.082 36.700 38.000 -0.362 0.000 1.082 271 I HN 0.231 nan 8.210 nan 0.000 0.432 272 G N -0.696 108.078 108.800 -0.043 0.000 2.471 272 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.219 272 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.219 272 G C 1.555 176.469 174.900 0.023 0.000 1.125 272 G CA 0.864 45.955 45.100 -0.015 0.000 0.775 272 G HN 0.419 nan 8.290 nan 0.000 0.548 273 E N -0.369 119.868 120.200 0.061 0.000 2.307 273 E HA 0.105 4.454 4.350 -0.002 0.000 0.195 273 E C 2.140 178.797 176.600 0.095 0.000 0.975 273 E CA -0.101 56.342 56.400 0.072 0.000 0.878 273 E CB -0.238 29.508 29.700 0.078 0.000 0.845 273 E HN 0.208 nan 8.360 nan 0.000 0.488 274 L N 0.492 121.792 121.223 0.129 0.000 2.109 274 L HA 0.112 4.451 4.340 -0.002 0.000 0.207 274 L C 0.565 177.503 176.870 0.113 0.000 1.086 274 L CA 0.926 55.848 54.840 0.136 0.000 0.760 274 L CB -0.535 41.652 42.059 0.214 0.000 0.910 274 L HN 0.250 nan 8.230 nan 0.000 0.437 275 L N -2.266 119.016 121.223 0.098 0.000 2.472 275 L HA 0.397 4.736 4.340 -0.002 0.000 0.256 275 L C -0.581 176.383 176.870 0.156 0.000 1.111 275 L CA -0.951 53.956 54.840 0.111 0.000 0.800 275 L CB -0.178 41.923 42.059 0.070 0.000 1.286 275 L HN 0.083 nan 8.230 nan 0.000 0.479 276 Y N -0.331 119.979 120.300 0.017 0.000 2.433 276 Y HA 0.676 5.225 4.550 -0.001 0.000 0.337 276 Y C -2.683 173.227 175.900 0.017 0.000 1.026 276 Y CA -2.014 56.096 58.100 0.017 0.000 1.037 276 Y CB 1.976 40.446 38.460 0.017 0.000 1.245 276 Y HN 0.696 nan 8.280 nan 0.000 0.443 277 P HA 0.084 nan 4.420 nan 0.000 0.270 277 P C -0.643 176.522 177.300 -0.226 0.000 1.223 277 P CA -0.085 62.611 63.100 -0.675 0.000 0.785 277 P CB 0.904 32.295 31.700 -0.515 0.000 0.923 278 S N 1.213 116.814 115.700 -0.166 0.000 2.572 278 S HA 0.177 4.646 4.470 -0.002 0.000 0.279 278 S C 0.126 174.694 174.600 -0.053 0.000 1.341 278 S CA -0.729 57.438 58.200 -0.055 0.000 1.043 278 S CB 0.062 63.247 63.200 -0.024 0.000 0.887 278 S HN 0.433 nan 8.310 nan 0.000 0.516 279 L N 2.798 124.004 121.223 -0.028 0.000 2.265 279 L HA 0.384 4.722 4.340 -0.002 0.000 0.288 279 L C 0.193 177.049 176.870 -0.022 0.000 1.058 279 L CA 0.223 55.050 54.840 -0.023 0.000 0.809 279 L CB 0.653 42.700 42.059 -0.020 0.000 1.179 279 L HN 0.870 nan 8.230 nan 0.000 0.429 280 T N 3.863 118.409 114.554 -0.012 0.000 2.928 280 T HA 0.376 4.725 4.350 -0.002 0.000 0.305 280 T C 0.125 174.808 174.700 -0.029 0.000 1.035 280 T CA 0.307 62.392 62.100 -0.026 0.000 1.145 280 T CB 0.429 69.310 68.868 0.022 0.000 0.963 280 T HN 0.838 nan 8.240 nan 0.000 0.545 281 T N 1.792 116.296 114.554 -0.085 0.000 2.711 281 T HA 0.540 4.889 4.350 -0.002 0.000 0.302 281 T C -1.779 172.797 174.700 -0.206 0.000 1.373 281 T CA -0.792 61.252 62.100 -0.094 0.000 1.000 281 T CB 0.855 69.680 68.868 -0.072 0.000 1.483 281 T HN 0.304 nan 8.240 nan 0.000 0.499 282 I N 3.727 124.087 120.570 -0.351 0.000 2.362 282 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 282 I C 0.265 176.059 176.117 -0.537 0.000 0.994 282 I CA -0.769 60.191 61.300 -0.568 0.000 1.158 282 I CB 0.826 38.153 38.000 -1.121 0.000 1.315 282 I HN 0.695 nan 8.210 nan 0.000 0.451 283 N N 5.758 124.274 118.700 -0.306 0.000 2.452 283 N HA 0.046 4.785 4.740 -0.002 0.000 0.266 283 N C -0.436 175.007 175.510 -0.112 0.000 1.175 283 N CA 0.081 53.035 53.050 -0.160 0.000 0.945 283 N CB 0.665 39.103 38.487 -0.083 0.000 1.063 283 N HN 0.437 nan 8.380 nan 0.000 0.472 284 Q N 3.920 123.725 119.800 0.009 0.000 2.256 284 Q HA 0.271 4.610 4.340 -0.002 0.000 0.254 284 Q C -2.117 173.992 176.000 0.182 0.000 0.916 284 Q CA -1.797 54.101 55.803 0.158 0.000 0.932 284 Q CB 1.527 30.437 28.738 0.286 0.000 1.207 284 Q HN 0.553 nan 8.270 nan 0.000 0.426 285 P HA 0.107 nan 4.420 nan 0.000 0.247 285 P C 0.321 177.692 177.300 0.118 0.000 1.756 285 P CA 0.126 63.293 63.100 0.112 0.000 1.117 285 P CB 0.018 31.771 31.700 0.088 0.000 1.869 286 I N 1.301 121.936 120.570 0.107 0.000 2.208 286 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 286 I C 2.275 178.416 176.117 0.040 0.000 1.097 286 I CA 1.448 62.771 61.300 0.038 0.000 1.363 286 I CB -0.297 37.676 38.000 -0.044 0.000 1.051 286 I HN 0.242 nan 8.210 nan 0.000 0.413 287 E N 0.909 121.155 120.200 0.077 0.000 2.051 287 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 287 E C 2.350 178.971 176.600 0.035 0.000 0.991 287 E CA 1.554 58.034 56.400 0.134 0.000 0.799 287 E CB -0.256 29.538 29.700 0.156 0.000 0.748 287 E HN 0.522 nan 8.360 nan 0.000 0.449 288 A N 1.225 124.066 122.820 0.034 0.000 1.933 288 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 288 A C 2.388 180.002 177.584 0.051 0.000 1.175 288 A CA 0.971 53.027 52.037 0.033 0.000 0.628 288 A CB -0.672 18.361 19.000 0.055 0.000 0.814 288 A HN 0.140 nan 8.150 nan 0.000 0.444 289 L N -0.784 120.473 121.223 0.057 0.000 2.017 289 L HA -0.205 4.133 4.340 -0.002 0.000 0.208 289 L C 3.118 179.958 176.870 -0.050 0.000 1.073 289 L CA 1.209 56.082 54.840 0.056 0.000 0.745 289 L CB -0.541 41.572 42.059 0.090 0.000 0.894 289 L HN 0.432 nan 8.230 nan 0.000 0.432 290 A N -0.803 121.959 122.820 -0.098 0.000 1.898 290 A HA -0.284 4.035 4.320 -0.002 0.000 0.216 290 A C 2.208 179.584 177.584 -0.346 0.000 1.181 290 A CA 1.555 53.505 52.037 -0.146 0.000 0.620 290 A CB -0.962 18.046 19.000 0.014 0.000 0.819 290 A HN 0.487 nan 8.150 nan 0.000 0.442 291 Y N 1.343 121.161 120.300 -0.803 0.000 2.114 291 Y HA -0.242 4.307 4.550 -0.001 0.000 0.282 291 Y C 2.582 178.241 175.900 -0.402 0.000 1.165 291 Y CA 2.542 60.065 58.100 -0.960 0.000 1.148 291 Y CB -0.746 37.210 38.460 -0.840 0.000 0.972 291 Y HN 0.296 nan 8.280 nan 0.000 0.504 292 T N 1.206 115.618 114.554 -0.237 0.000 2.777 292 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 292 T C 1.992 176.506 174.700 -0.310 0.000 1.040 292 T CA 1.861 63.818 62.100 -0.240 0.000 1.141 292 T CB -0.436 68.426 68.868 -0.011 0.000 0.868 292 T HN 0.363 nan 8.240 nan 0.000 0.444 293 I N 0.797 121.235 120.570 -0.219 0.000 2.163 293 I HA -0.158 4.011 4.170 -0.002 0.000 0.243 293 I C 2.203 178.183 176.117 -0.228 0.000 1.085 293 I CA 1.031 62.219 61.300 -0.186 0.000 1.347 293 I CB -0.297 37.633 38.000 -0.117 0.000 1.044 293 I HN 0.197 nan 8.210 nan 0.000 0.408 294 I N 0.266 120.684 120.570 -0.254 0.000 2.286 294 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 294 I C 2.579 178.523 176.117 -0.289 0.000 1.104 294 I CA 1.376 62.535 61.300 -0.235 0.000 1.397 294 I CB -1.217 36.691 38.000 -0.152 0.000 1.072 294 I HN 0.265 nan 8.210 nan 0.000 0.417 295 E N 0.880 120.825 120.200 -0.426 0.000 2.058 295 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 295 E C 2.401 178.829 176.600 -0.287 0.000 0.997 295 E CA 1.197 57.352 56.400 -0.408 0.000 0.801 295 E CB -0.314 29.020 29.700 -0.610 0.000 0.746 295 E HN 0.465 nan 8.360 nan 0.000 0.450 296 L N 0.076 121.111 121.223 -0.314 0.000 2.072 296 L HA -0.137 4.202 4.340 -0.002 0.000 0.205 296 L C 2.571 179.322 176.870 -0.199 0.000 1.079 296 L CA 0.346 55.021 54.840 -0.275 0.000 0.752 296 L CB -0.378 41.448 42.059 -0.388 0.000 0.906 296 L HN 0.128 nan 8.230 nan 0.000 0.436 297 L N -0.027 121.075 121.223 -0.201 0.000 2.042 297 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 297 L C 2.363 179.130 176.870 -0.172 0.000 1.076 297 L CA 1.742 56.479 54.840 -0.172 0.000 0.749 297 L CB -0.403 41.544 42.059 -0.187 0.000 0.893 297 L HN 0.091 nan 8.230 nan 0.000 0.432 298 I N -0.402 120.055 120.570 -0.189 0.000 2.315 298 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 298 I C 2.405 178.473 176.117 -0.081 0.000 1.117 298 I CA 1.185 62.397 61.300 -0.146 0.000 1.404 298 I CB -1.094 36.838 38.000 -0.115 0.000 1.071 298 I HN 0.366 nan 8.210 nan 0.000 0.419 299 K N 0.359 120.706 120.400 -0.088 0.000 2.032 299 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 299 K C 2.007 178.583 176.600 -0.040 0.000 1.048 299 K CA 1.197 57.452 56.287 -0.054 0.000 0.927 299 K CB -0.045 32.419 32.500 -0.059 0.000 0.712 299 K HN 0.182 nan 8.250 nan 0.000 0.441 300 I N 1.309 121.846 120.570 -0.055 0.000 2.179 300 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 300 I C 2.340 178.443 176.117 -0.023 0.000 1.088 300 I CA 1.421 62.700 61.300 -0.035 0.000 1.357 300 I CB -0.929 37.047 38.000 -0.040 0.000 1.051 300 I HN 0.163 nan 8.210 nan 0.000 0.409 301 I N 1.238 121.785 120.570 -0.038 0.000 2.208 301 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 301 I C 1.798 177.924 176.117 0.014 0.000 1.097 301 I CA 1.428 62.721 61.300 -0.013 0.000 1.363 301 I CB -0.425 37.556 38.000 -0.031 0.000 1.051 301 I HN 0.273 nan 8.210 nan 0.000 0.413 302 N N 0.667 119.373 118.700 0.010 0.000 2.467 302 N HA 0.032 4.771 4.740 -0.002 0.000 0.184 302 N C 1.216 176.735 175.510 0.015 0.000 1.106 302 N CA 1.007 54.070 53.050 0.022 0.000 0.892 302 N CB 0.321 38.821 38.487 0.021 0.000 0.969 302 N HN 0.437 nan 8.380 nan 0.000 0.454 303 G N 0.914 109.719 108.800 0.009 0.000 2.198 303 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.257 303 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.257 303 G C -0.308 174.598 174.900 0.010 0.000 1.042 303 G CA -0.014 45.092 45.100 0.010 0.000 0.791 303 G HN 0.395 nan 8.290 nan 0.000 0.502 304 E N -0.259 119.945 120.200 0.006 0.000 2.318 304 E HA 0.510 4.859 4.350 -0.002 0.000 0.265 304 E C 1.069 177.675 176.600 0.010 0.000 1.069 304 E CA -0.211 56.194 56.400 0.008 0.000 0.893 304 E CB 0.848 30.552 29.700 0.006 0.000 1.076 304 E HN 0.379 nan 8.360 nan 0.000 0.414 305 G N 0.516 109.325 108.800 0.016 0.000 2.406 305 G HA2 0.385 4.344 3.960 -0.002 0.000 0.251 305 G HA3 0.385 4.344 3.960 -0.002 0.000 0.251 305 G C -0.923 173.994 174.900 0.028 0.000 1.271 305 G CA -0.187 44.926 45.100 0.021 0.000 0.859 305 G HN 0.255 nan 8.290 nan 0.000 0.540 306 V N 4.158 124.093 119.914 0.034 0.000 2.924 306 V HA 0.460 4.579 4.120 -0.002 0.000 0.300 306 V C -0.940 175.194 176.094 0.066 0.000 1.227 306 V CA -1.068 61.266 62.300 0.056 0.000 0.954 306 V CB 1.898 33.748 31.823 0.045 0.000 1.055 306 V HN 0.859 nan 8.190 nan 0.000 0.429 307 L N 7.297 128.572 121.223 0.086 0.000 2.410 307 L HA 0.462 4.801 4.340 -0.002 0.000 0.273 307 L C -0.110 176.827 176.870 0.111 0.000 1.144 307 L CA 0.316 55.202 54.840 0.078 0.000 0.863 307 L CB 0.638 42.733 42.059 0.060 0.000 1.140 307 L HN 0.551 nan 8.230 nan 0.000 0.463 308 I N 6.181 126.801 120.570 0.083 0.000 2.311 308 I HA 0.210 4.378 4.170 -0.002 0.000 0.297 308 I C 0.383 176.562 176.117 0.104 0.000 1.131 308 I CA 0.204 61.560 61.300 0.093 0.000 1.289 308 I CB -1.096 36.940 38.000 0.060 0.000 1.446 308 I HN 0.798 nan 8.210 nan 0.000 0.524 309 E N 4.093 124.386 120.200 0.155 0.000 2.458 309 E HA 0.438 4.787 4.350 -0.002 0.000 0.278 309 E C -1.464 175.246 176.600 0.183 0.000 1.004 309 E CA -0.973 55.498 56.400 0.119 0.000 0.823 309 E CB 1.233 30.957 29.700 0.040 0.000 1.396 309 E HN 0.135 nan 8.360 nan 0.000 0.463 310 D N 0.490 120.967 120.400 0.129 0.000 2.389 310 D HA 0.152 4.791 4.640 -0.002 0.000 0.247 310 D C -1.140 175.225 176.300 0.108 0.000 1.128 310 D CA 0.454 54.549 54.000 0.159 0.000 0.884 310 D CB 0.264 41.148 40.800 0.139 0.000 1.194 310 D HN 0.257 nan 8.370 nan 0.000 0.441 311 Y N 1.429 121.750 120.300 0.036 0.000 2.356 311 Y HA 0.393 4.942 4.550 -0.002 0.000 0.334 311 Y C 0.231 176.166 175.900 0.058 0.000 0.958 311 Y CA -0.561 57.566 58.100 0.044 0.000 1.196 311 Y CB 0.815 39.299 38.460 0.040 0.000 1.137 311 Y HN 0.133 nan 8.280 nan 0.000 0.485 312 I N 5.302 125.947 120.570 0.126 0.000 2.389 312 I HA 0.333 4.502 4.170 -0.002 0.000 0.288 312 I C -0.671 175.519 176.117 0.122 0.000 0.999 312 I CA -0.735 60.638 61.300 0.122 0.000 1.129 312 I CB 1.075 39.126 38.000 0.085 0.000 1.288 312 I HN 0.386 nan 8.210 nan 0.000 0.444 313 M N 4.854 124.544 119.600 0.149 0.000 2.318 313 M HA 0.309 4.788 4.480 -0.002 0.000 0.347 313 M C 0.089 176.460 176.300 0.118 0.000 1.175 313 M CA -0.431 54.950 55.300 0.135 0.000 1.075 313 M CB 1.134 33.827 32.600 0.155 0.000 1.614 313 M HN 0.522 nan 8.290 nan 0.000 0.456 314 E N 2.079 122.333 120.200 0.089 0.000 2.392 314 E HA 0.332 4.681 4.350 -0.002 0.000 0.264 314 E C -0.880 175.760 176.600 0.066 0.000 1.024 314 E CA -0.407 56.036 56.400 0.072 0.000 0.903 314 E CB 0.910 30.638 29.700 0.047 0.000 0.963 314 E HN 0.527 nan 8.360 nan 0.000 0.432 315 V N 1.060 121.006 119.914 0.054 0.000 2.994 315 V HA 0.716 4.835 4.120 -0.002 0.000 0.318 315 V C -0.687 175.386 176.094 -0.035 0.000 1.085 315 V CA -0.781 61.523 62.300 0.006 0.000 0.998 315 V CB 1.578 33.401 31.823 0.001 0.000 1.063 315 V HN 0.836 nan 8.190 nan 0.000 0.447 316 K N 1.810 122.158 120.400 -0.087 0.000 2.551 316 K HA 0.673 4.991 4.320 -0.002 0.000 0.269 316 K C -1.523 174.988 176.600 -0.150 0.000 0.949 316 K CA -0.959 55.272 56.287 -0.094 0.000 0.849 316 K CB 2.236 34.698 32.500 -0.063 0.000 1.411 316 K HN 0.748 nan 8.250 nan 0.000 0.432 317 L N 2.455 123.585 121.223 -0.155 0.000 2.410 317 L HA 0.310 4.649 4.340 -0.002 0.000 0.273 317 L C -0.884 175.874 176.870 -0.186 0.000 1.152 317 L CA -0.076 54.637 54.840 -0.212 0.000 0.855 317 L CB 0.384 42.294 42.059 -0.248 0.000 1.129 317 L HN 0.575 nan 8.230 nan 0.000 0.463 318 I N 5.168 125.623 120.570 -0.192 0.000 2.390 318 I HA 0.306 4.475 4.170 -0.002 0.000 0.283 318 I C -0.031 175.994 176.117 -0.154 0.000 1.016 318 I CA -0.281 60.935 61.300 -0.140 0.000 1.151 318 I CB 0.866 38.804 38.000 -0.103 0.000 1.293 318 I HN 0.674 nan 8.210 nan 0.000 0.458 319 E N 6.424 126.536 120.200 -0.145 0.000 2.194 319 E HA 0.401 4.750 4.350 -0.002 0.000 0.284 319 E C 0.008 176.575 176.600 -0.055 0.000 1.035 319 E CA -0.242 56.085 56.400 -0.121 0.000 0.836 319 E CB 1.816 31.465 29.700 -0.087 0.000 1.070 319 E HN 0.506 nan 8.360 nan 0.000 0.401 320 R N 2.105 122.584 120.500 -0.034 0.000 3.361 320 R HA 0.258 4.597 4.340 -0.002 0.000 0.188 320 R C 0.659 176.944 176.300 -0.025 0.000 1.441 320 R CA -0.659 55.423 56.100 -0.029 0.000 0.810 320 R CB 0.305 30.584 30.300 -0.034 0.000 1.658 320 R HN 0.372 nan 8.270 nan 0.000 0.483 321 E N 0.722 120.891 120.200 -0.052 0.000 2.472 321 E HA -0.006 4.343 4.350 -0.002 0.000 0.196 321 E C 0.867 177.424 176.600 -0.072 0.000 1.033 321 E CA 0.734 57.087 56.400 -0.078 0.000 0.886 321 E CB 0.462 30.071 29.700 -0.153 0.000 0.944 321 E HN 0.541 nan 8.360 nan 0.000 0.492 322 T N -1.171 113.356 114.554 -0.044 0.000 3.129 322 T HA 0.006 4.355 4.350 -0.002 0.000 0.251 322 T C 0.829 175.533 174.700 0.007 0.000 1.117 322 T CA 0.069 62.154 62.100 -0.025 0.000 1.034 322 T CB -0.178 68.683 68.868 -0.013 0.000 0.968 322 T HN 0.030 nan 8.240 nan 0.000 0.526 323 T N 0.661 115.232 114.554 0.028 0.000 2.907 323 T HA 0.704 5.053 4.350 -0.002 0.000 0.292 323 T C 0.087 174.789 174.700 0.002 0.000 1.043 323 T CA -1.340 60.776 62.100 0.027 0.000 1.003 323 T CB 1.676 70.617 68.868 0.121 0.000 1.084 323 T HN 0.442 nan 8.240 nan 0.000 0.483 324 I N -0.130 120.416 120.570 -0.040 0.000 2.662 324 I HA 0.749 4.918 4.170 -0.002 0.000 0.291 324 I C -0.233 175.866 176.117 -0.030 0.000 1.046 324 I CA -0.414 60.863 61.300 -0.039 0.000 1.361 324 I CB 1.113 39.080 38.000 -0.056 0.000 1.429 324 I HN 0.614 nan 8.210 nan 0.000 0.558 325 S N 0.000 115.689 115.700 -0.019 0.000 2.498 325 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 325 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 325 S CB 0.000 63.205 63.200 0.008 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517