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 3hte_1_F DATA FIRST_RESID 65 DATA SEQUENCE PTPHEIRNHL DDYVIGQEQA KKVLAVAVYN HYKRLRNGXX XXXXXXXKSN DATA SEQUENCE ILLIGPTGSG KTLLAETLAR LLDVPFTMAD ATTLTEAGYV GEDVENIIQK DATA SEQUENCE LLQKCDYDVQ KAQRGIVYID QIDKISXXXX XXXXXXXXXG EGVQQALLKL DATA SEQUENCE IEGTXXXXXX XXXXXXXXXX XXXXDTSKIL FICGGAFAGL DKVISHRVXX DATA SEQUENCE XXXXXXXXXX XXKSDKASEG ELLAQVEPED LIKFGLIPEF IGRLPVVATL DATA SEQUENCE NELSEEALIQ ILKEPKNALT KQYQALFNLE GVDLEFRDEA LDAIAKKAMA DATA SEQUENCE RKTGARGLRS IVEAALLDTM YDLPSMEDVE KVVIDESVID GQSKPLLIY 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 65 P HA 0.000 nan 4.420 nan 0.000 0.216 65 P C 0.000 177.418 177.300 0.196 0.000 1.155 65 P CA 0.000 63.152 63.100 0.086 0.000 0.800 65 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 66 T N -0.598 114.008 114.554 0.088 0.000 2.860 66 T HA 0.273 4.623 4.350 0.000 0.000 0.299 66 T C -1.706 172.944 174.700 -0.083 0.000 1.045 66 T CA -0.987 61.059 62.100 -0.090 0.000 1.071 66 T CB 0.539 69.363 68.868 -0.074 0.000 0.985 66 T HN 0.036 nan 8.240 nan 0.000 0.537 67 P HA -0.150 nan 4.420 nan 0.000 0.216 67 P C 1.522 178.806 177.300 -0.027 0.000 1.150 67 P CA 1.255 64.294 63.100 -0.101 0.000 0.843 67 P CB -0.112 31.492 31.700 -0.160 0.000 0.787 68 H N -0.039 118.981 119.070 -0.083 0.000 2.319 68 H HA -0.123 4.433 4.556 0.000 0.000 0.299 68 H C 1.863 177.198 175.328 0.011 0.000 1.092 68 H CA 1.622 57.650 56.048 -0.033 0.000 1.302 68 H CB -0.092 29.647 29.762 -0.039 0.000 1.373 68 H HN 0.295 nan 8.280 nan 0.000 0.497 69 E N 0.257 120.547 120.200 0.151 0.000 2.072 69 E HA -0.113 4.237 4.350 0.000 0.000 0.191 69 E C 2.436 179.144 176.600 0.179 0.000 0.985 69 E CA 0.693 57.190 56.400 0.161 0.000 0.801 69 E CB 0.056 29.828 29.700 0.120 0.000 0.750 69 E HN 0.431 nan 8.360 nan 0.000 0.452 70 I N 1.026 121.651 120.570 0.090 0.000 2.163 70 I HA -0.301 3.869 4.170 0.000 0.000 0.243 70 I C 2.812 178.979 176.117 0.084 0.000 1.085 70 I CA 1.168 62.506 61.300 0.064 0.000 1.347 70 I CB -0.333 37.692 38.000 0.043 0.000 1.044 70 I HN 0.077 nan 8.210 nan 0.000 0.408 71 R N 1.266 121.793 120.500 0.045 0.000 2.091 71 R HA -0.249 4.091 4.340 0.000 0.000 0.238 71 R C 2.215 178.544 176.300 0.048 0.000 1.136 71 R CA 2.146 58.258 56.100 0.020 0.000 0.959 71 R CB -0.393 29.880 30.300 -0.046 0.000 0.856 71 R HN 0.297 nan 8.270 nan 0.000 0.437 72 N N 0.347 119.088 118.700 0.069 0.000 2.104 72 N HA -0.200 4.540 4.740 0.000 0.000 0.190 72 N C 1.392 176.923 175.510 0.034 0.000 1.024 72 N CA 1.882 54.960 53.050 0.047 0.000 0.853 72 N CB -0.328 38.193 38.487 0.057 0.000 1.008 72 N HN 0.410 nan 8.380 nan 0.000 0.424 73 H N -0.488 118.609 119.070 0.045 0.000 2.462 73 H HA 0.180 4.737 4.556 0.000 0.000 0.292 73 H C 1.819 177.228 175.328 0.135 0.000 1.049 73 H CA 0.819 56.919 56.048 0.087 0.000 1.334 73 H CB 0.060 29.860 29.762 0.063 0.000 1.404 73 H HN 0.174 nan 8.280 nan 0.000 0.544 74 L N -0.066 121.262 121.223 0.174 0.000 2.217 74 L HA -0.117 4.223 4.340 0.000 0.000 0.211 74 L C 1.465 178.405 176.870 0.117 0.000 1.107 74 L CA 0.746 55.657 54.840 0.119 0.000 0.783 74 L CB -0.076 42.010 42.059 0.046 0.000 0.919 74 L HN 0.221 nan 8.230 nan 0.000 0.442 75 D N 0.061 120.505 120.400 0.073 0.000 2.218 75 D HA -0.164 4.476 4.640 0.000 0.000 0.204 75 D C 1.602 177.916 176.300 0.024 0.000 0.976 75 D CA 0.994 55.014 54.000 0.033 0.000 0.853 75 D CB -0.089 40.713 40.800 0.003 0.000 0.939 75 D HN 0.244 nan 8.370 nan 0.000 0.481 76 D N -1.127 119.296 120.400 0.038 0.000 2.277 76 D HA -0.063 4.577 4.640 0.000 0.000 0.208 76 D C 1.377 177.593 176.300 -0.140 0.000 0.962 76 D CA 0.567 54.528 54.000 -0.065 0.000 0.865 76 D CB 0.054 40.782 40.800 -0.120 0.000 0.939 76 D HN 0.339 nan 8.370 nan 0.000 0.510 77 Y N -0.363 119.918 120.300 -0.031 0.000 2.500 77 Y HA 0.177 4.728 4.550 0.000 0.000 0.284 77 Y C 0.881 176.760 175.900 -0.035 0.000 1.118 77 Y CA 0.159 58.238 58.100 -0.034 0.000 1.241 77 Y CB 0.718 39.154 38.460 -0.039 0.000 1.171 77 Y HN -0.307 nan 8.280 nan 0.000 0.540 78 V N 1.629 121.616 119.914 0.122 0.000 2.735 78 V HA 0.319 4.439 4.120 0.000 0.000 0.310 78 V C -0.442 175.668 176.094 0.026 0.000 1.061 78 V CA -1.143 61.189 62.300 0.054 0.000 0.913 78 V CB 2.378 34.225 31.823 0.040 0.000 1.005 78 V HN -0.089 nan 8.190 nan 0.000 0.428 79 I N 2.729 123.306 120.570 0.011 0.000 2.498 79 I HA 0.727 4.897 4.170 0.000 0.000 0.301 79 I C 0.906 177.025 176.117 0.003 0.000 0.984 79 I CA 0.469 61.770 61.300 0.002 0.000 1.204 79 I CB 0.802 38.799 38.000 -0.005 0.000 1.362 79 I HN 0.924 nan 8.210 nan 0.000 0.471 80 G N 4.890 113.690 108.800 -0.000 0.000 2.697 80 G HA2 -0.227 3.733 3.960 0.000 0.000 0.240 80 G HA3 -0.227 3.733 3.960 0.000 0.000 0.240 80 G C -0.117 174.784 174.900 0.001 0.000 1.346 80 G CA -0.059 45.041 45.100 -0.000 0.000 0.887 80 G HN 0.688 nan 8.290 nan 0.000 0.569 81 Q N -1.204 118.596 119.800 0.001 0.000 2.502 81 Q HA -0.190 4.150 4.340 0.000 0.000 0.273 81 Q C 1.870 177.868 176.000 -0.003 0.000 1.127 81 Q CA 2.069 57.873 55.803 0.002 0.000 0.952 81 Q CB -1.743 26.998 28.738 0.006 0.000 1.333 81 Q HN 1.288 nan 8.270 nan 0.000 0.494 82 E N 0.023 120.218 120.200 -0.007 0.000 2.147 82 E HA -0.246 4.104 4.350 0.000 0.000 0.199 82 E C 1.305 177.895 176.600 -0.017 0.000 1.005 82 E CA 1.577 57.969 56.400 -0.014 0.000 0.810 82 E CB -0.018 29.672 29.700 -0.018 0.000 0.736 82 E HN 0.473 nan 8.360 nan 0.000 0.460 83 Q N 0.564 120.357 119.800 -0.012 0.000 2.016 83 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 83 Q C 2.316 178.312 176.000 -0.008 0.000 0.978 83 Q CA 1.856 57.652 55.803 -0.012 0.000 0.833 83 Q CB -0.519 28.214 28.738 -0.010 0.000 0.895 83 Q HN 0.484 nan 8.270 nan 0.000 0.427 84 A N 1.187 124.006 122.820 -0.002 0.000 1.972 84 A HA -0.200 4.120 4.320 0.000 0.000 0.219 84 A C 2.000 179.587 177.584 0.005 0.000 1.169 84 A CA 1.636 53.675 52.037 0.004 0.000 0.635 84 A CB -0.264 18.742 19.000 0.010 0.000 0.810 84 A HN 0.307 nan 8.150 nan 0.000 0.446 85 K N -0.127 120.272 120.400 -0.001 0.000 2.155 85 K HA -0.038 4.282 4.320 0.000 0.000 0.203 85 K C 1.928 178.524 176.600 -0.008 0.000 1.052 85 K CA 1.271 57.556 56.287 -0.002 0.000 0.948 85 K CB -0.092 32.405 32.500 -0.004 0.000 0.728 85 K HN 0.398 nan 8.250 nan 0.000 0.448 86 K N 0.710 121.098 120.400 -0.020 0.000 2.057 86 K HA -0.088 4.233 4.320 0.000 0.000 0.206 86 K C 2.093 178.687 176.600 -0.009 0.000 1.050 86 K CA 1.203 57.471 56.287 -0.032 0.000 0.935 86 K CB -0.115 32.360 32.500 -0.042 0.000 0.715 86 K HN -0.075 nan 8.250 nan 0.000 0.439 87 V N 1.470 121.386 119.914 0.002 0.000 2.307 87 V HA -0.231 3.889 4.120 0.000 0.000 0.245 87 V C 2.169 178.284 176.094 0.034 0.000 1.045 87 V CA 1.435 63.745 62.300 0.017 0.000 1.024 87 V CB -0.392 31.440 31.823 0.014 0.000 0.651 87 V HN 0.172 nan 8.190 nan 0.000 0.449 88 L N 0.582 121.825 121.223 0.033 0.000 2.042 88 L HA -0.162 4.178 4.340 0.000 0.000 0.210 88 L C 2.639 179.547 176.870 0.063 0.000 1.076 88 L CA 2.318 57.186 54.840 0.047 0.000 0.749 88 L CB -1.425 40.655 42.059 0.034 0.000 0.893 88 L HN 0.305 nan 8.230 nan 0.000 0.432 89 A N -1.026 121.822 122.820 0.047 0.000 1.883 89 A HA -0.178 4.142 4.320 0.000 0.000 0.217 89 A C 2.401 180.048 177.584 0.105 0.000 1.186 89 A CA 2.165 54.238 52.037 0.060 0.000 0.624 89 A CB -0.978 18.031 19.000 0.014 0.000 0.822 89 A HN 0.221 nan 8.150 nan 0.000 0.444 90 V N -0.287 119.675 119.914 0.080 0.000 2.270 90 V HA -0.202 3.918 4.120 0.000 0.000 0.245 90 V C 3.077 179.269 176.094 0.164 0.000 1.043 90 V CA 1.888 64.255 62.300 0.112 0.000 1.014 90 V CB -1.330 30.533 31.823 0.065 0.000 0.645 90 V HN 0.627 nan 8.190 nan 0.000 0.447 91 A N -0.175 122.719 122.820 0.123 0.000 1.883 91 A HA -0.192 4.128 4.320 0.000 0.000 0.217 91 A C 2.415 180.102 177.584 0.172 0.000 1.186 91 A CA 2.351 54.462 52.037 0.125 0.000 0.624 91 A CB -0.806 18.246 19.000 0.086 0.000 0.822 91 A HN 0.320 nan 8.150 nan 0.000 0.444 92 V N -1.583 118.443 119.914 0.187 0.000 2.261 92 V HA -0.277 3.843 4.120 0.000 0.000 0.246 92 V C 2.333 178.643 176.094 0.361 0.000 1.047 92 V CA 2.164 64.623 62.300 0.265 0.000 1.015 92 V CB -1.011 30.943 31.823 0.218 0.000 0.642 92 V HN 0.706 nan 8.190 nan 0.000 0.446 93 Y N 1.883 122.287 120.300 0.174 0.000 2.114 93 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 93 Y C 2.505 178.500 175.900 0.158 0.000 1.165 93 Y CA 2.295 60.486 58.100 0.151 0.000 1.148 93 Y CB -0.357 38.157 38.460 0.089 0.000 0.972 93 Y HN 0.314 nan 8.280 nan 0.000 0.504 94 N N -0.830 118.018 118.700 0.247 0.000 2.223 94 N HA -0.218 4.522 4.740 0.000 0.000 0.185 94 N C 1.969 177.507 175.510 0.047 0.000 1.016 94 N CA 1.545 54.670 53.050 0.126 0.000 0.863 94 N CB -0.767 37.814 38.487 0.157 0.000 0.983 94 N HN 0.590 nan 8.380 nan 0.000 0.429 95 H N -0.457 118.613 119.070 0.000 0.000 2.326 95 H HA -0.082 4.475 4.556 0.000 0.000 0.301 95 H C 1.208 176.420 175.328 -0.194 0.000 1.081 95 H CA 1.412 57.395 56.048 -0.108 0.000 1.334 95 H CB -0.116 29.549 29.762 -0.162 0.000 1.385 95 H HN 0.253 nan 8.280 nan 0.000 0.504 96 Y N 0.671 120.933 120.300 -0.064 0.000 2.457 96 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 96 Y C 2.919 178.684 175.900 -0.226 0.000 1.125 96 Y CA 1.400 59.414 58.100 -0.144 0.000 1.254 96 Y CB -0.151 38.280 38.460 -0.049 0.000 1.012 96 Y HN 0.297 nan 8.280 nan 0.000 0.555 97 K N 0.995 121.298 120.400 -0.161 0.000 2.148 97 K HA -0.061 4.260 4.320 0.000 0.000 0.204 97 K C 2.179 178.690 176.600 -0.148 0.000 1.050 97 K CA 1.573 57.718 56.287 -0.236 0.000 0.942 97 K CB -1.446 30.819 32.500 -0.391 0.000 0.724 97 K HN 0.425 nan 8.250 nan 0.000 0.446 98 R N 0.692 121.099 120.500 -0.156 0.000 2.153 98 R HA 0.334 4.674 4.340 0.000 0.000 0.218 98 R C 2.430 178.634 176.300 -0.159 0.000 1.072 98 R CA 1.174 57.191 56.100 -0.138 0.000 0.990 98 R CB -0.908 29.309 30.300 -0.138 0.000 0.889 98 R HN 0.500 nan 8.270 nan 0.000 0.452 99 L N -0.118 120.976 121.223 -0.215 0.000 2.072 99 L HA -0.074 4.266 4.340 0.000 0.000 0.205 99 L C 3.435 180.246 176.870 -0.098 0.000 1.079 99 L CA 1.452 56.181 54.840 -0.186 0.000 0.752 99 L CB -0.469 41.443 42.059 -0.245 0.000 0.906 99 L HN 0.537 nan 8.230 nan 0.000 0.436 100 R N 0.437 120.892 120.500 -0.075 0.000 2.115 100 R HA -0.124 4.216 4.340 0.000 0.000 0.230 100 R C 1.755 178.027 176.300 -0.047 0.000 1.111 100 R CA 1.744 57.815 56.100 -0.048 0.000 0.976 100 R CB -2.243 28.030 30.300 -0.044 0.000 0.870 100 R HN 0.662 nan 8.270 nan 0.000 0.445 101 N N -0.081 118.586 118.700 -0.056 0.000 2.373 101 N HA 0.362 5.102 4.740 0.000 0.000 0.181 101 N C 1.574 177.059 175.510 -0.042 0.000 1.082 101 N CA 1.014 54.039 53.050 -0.042 0.000 0.885 101 N CB -0.114 38.349 38.487 -0.039 0.000 0.977 101 N HN 1.174 nan 8.380 nan 0.000 0.462 113 S N 0.237 116.001 115.700 0.107 0.000 3.811 113 S HA 0.143 4.613 4.470 0.000 0.000 0.205 113 S C -0.055 174.592 174.600 0.079 0.000 1.445 113 S CA -0.477 57.778 58.200 0.092 0.000 1.097 113 S CB -0.612 62.654 63.200 0.109 0.000 1.350 113 S HN 0.350 nan 8.310 nan 0.000 0.471 114 N N 1.809 120.552 118.700 0.071 0.000 2.467 114 N HA 0.450 5.191 4.740 0.000 0.000 0.262 114 N C -0.223 175.318 175.510 0.053 0.000 1.234 114 N CA -0.327 52.764 53.050 0.067 0.000 0.952 114 N CB 0.468 39.010 38.487 0.092 0.000 1.158 114 N HN 0.476 nan 8.380 nan 0.000 0.463 115 I N 0.968 121.575 120.570 0.062 0.000 2.493 115 I HA 0.325 4.495 4.170 0.000 0.000 0.298 115 I C -0.687 175.468 176.117 0.064 0.000 0.998 115 I CA -1.052 60.284 61.300 0.060 0.000 1.137 115 I CB 1.709 39.753 38.000 0.074 0.000 1.310 115 I HN 0.153 nan 8.210 nan 0.000 0.445 116 L N 7.234 128.482 121.223 0.041 0.000 2.342 116 L HA 0.497 4.837 4.340 0.000 0.000 0.276 116 L C -1.228 175.666 176.870 0.041 0.000 0.997 116 L CA -0.172 54.688 54.840 0.033 0.000 0.838 116 L CB 1.076 43.122 42.059 -0.021 0.000 1.224 116 L HN 0.475 nan 8.230 nan 0.000 0.416 117 L N 6.433 127.718 121.223 0.102 0.000 2.265 117 L HA 0.449 4.789 4.340 0.000 0.000 0.288 117 L C -0.502 176.443 176.870 0.125 0.000 1.058 117 L CA -0.166 54.745 54.840 0.119 0.000 0.809 117 L CB 1.078 43.256 42.059 0.198 0.000 1.179 117 L HN 0.603 nan 8.230 nan 0.000 0.429 118 I N 3.658 124.264 120.570 0.059 0.000 2.390 118 I HA 0.540 4.711 4.170 0.000 0.000 0.283 118 I C 0.270 176.430 176.117 0.072 0.000 1.016 118 I CA -0.224 61.114 61.300 0.062 0.000 1.151 118 I CB 1.597 39.520 38.000 -0.129 0.000 1.293 118 I HN 0.636 nan 8.210 nan 0.000 0.458 119 G N 6.045 114.915 108.800 0.117 0.000 2.698 119 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 119 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 119 G C -3.284 171.671 174.900 0.092 0.000 1.437 119 G CA -1.200 43.952 45.100 0.085 0.000 0.852 119 G HN 0.136 nan 8.290 nan 0.000 0.499 120 P HA 0.218 nan 4.420 nan 0.000 0.269 120 P C 0.411 177.746 177.300 0.059 0.000 1.217 120 P CA 0.071 63.209 63.100 0.063 0.000 0.783 120 P CB 0.391 32.121 31.700 0.049 0.000 0.898 121 T N 1.472 116.057 114.554 0.052 0.000 2.902 121 T HA 0.342 4.692 4.350 0.000 0.000 0.301 121 T C 1.191 175.914 174.700 0.039 0.000 1.012 121 T CA 1.309 63.438 62.100 0.048 0.000 1.151 121 T CB -0.526 68.367 68.868 0.041 0.000 0.946 121 T HN 0.829 nan 8.240 nan 0.000 0.542 122 G N 2.357 111.179 108.800 0.037 0.000 2.182 122 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 122 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 122 G C 0.803 175.717 174.900 0.022 0.000 1.042 122 G CA 0.339 45.454 45.100 0.025 0.000 0.775 122 G HN 0.959 nan 8.290 nan 0.000 0.501 123 S N -1.576 114.141 115.700 0.028 0.000 2.517 123 S HA 0.478 4.948 4.470 0.000 0.000 0.214 123 S C 1.929 176.539 174.600 0.016 0.000 0.991 123 S CA 1.135 59.350 58.200 0.025 0.000 0.906 123 S CB 0.784 64.005 63.200 0.035 0.000 0.789 123 S HN 2.268 nan 8.310 nan 0.000 0.513 124 G N 1.539 110.344 108.800 0.010 0.000 2.205 124 G HA2 -0.209 3.752 3.960 0.000 0.000 0.180 124 G HA3 -0.209 3.752 3.960 0.000 0.000 0.180 124 G C 0.767 175.647 174.900 -0.034 0.000 1.004 124 G CA 0.127 45.221 45.100 -0.011 0.000 0.670 124 G HN 0.393 nan 8.290 nan 0.000 0.496 125 K N 0.029 120.425 120.400 -0.006 0.000 2.034 125 K HA -0.152 4.168 4.320 0.000 0.000 0.214 125 K C 2.478 178.959 176.600 -0.198 0.000 1.051 125 K CA 2.135 58.419 56.287 -0.004 0.000 0.931 125 K CB -0.428 32.148 32.500 0.128 0.000 0.715 125 K HN 0.372 nan 8.250 nan 0.000 0.446 126 T N 1.798 116.203 114.554 -0.248 0.000 2.821 126 T HA -0.099 4.252 4.350 0.000 0.000 0.267 126 T C 1.777 176.270 174.700 -0.345 0.000 1.046 126 T CA 0.755 62.571 62.100 -0.473 0.000 1.139 126 T CB -0.181 68.557 68.868 -0.216 0.000 0.871 126 T HN 0.043 nan 8.240 nan 0.000 0.454 127 L N 1.093 122.196 121.223 -0.201 0.000 2.046 127 L HA 0.038 4.379 4.340 0.000 0.000 0.208 127 L C 2.167 178.904 176.870 -0.220 0.000 1.077 127 L CA 1.502 56.239 54.840 -0.171 0.000 0.747 127 L CB -0.783 41.232 42.059 -0.074 0.000 0.896 127 L HN 0.252 nan 8.230 nan 0.000 0.432 128 L N -1.004 120.112 121.223 -0.178 0.000 2.012 128 L HA -0.249 4.092 4.340 0.000 0.000 0.210 128 L C 2.653 179.389 176.870 -0.223 0.000 1.073 128 L CA 1.384 56.129 54.840 -0.158 0.000 0.748 128 L CB -1.007 41.002 42.059 -0.083 0.000 0.891 128 L HN 0.367 nan 8.230 nan 0.000 0.431 129 A N -0.296 122.361 122.820 -0.272 0.000 1.877 129 A HA -0.274 4.046 4.320 0.000 0.000 0.216 129 A C 2.275 179.475 177.584 -0.640 0.000 1.186 129 A CA 1.967 53.849 52.037 -0.257 0.000 0.620 129 A CB -0.580 18.312 19.000 -0.179 0.000 0.822 129 A HN 0.483 nan 8.150 nan 0.000 0.443 130 E N -0.999 118.685 120.200 -0.859 0.000 2.110 130 E HA -0.142 4.208 4.350 0.000 0.000 0.193 130 E C 1.928 178.116 176.600 -0.686 0.000 0.988 130 E CA 1.528 57.263 56.400 -1.108 0.000 0.804 130 E CB -0.076 29.222 29.700 -0.670 0.000 0.745 130 E HN 0.581 nan 8.360 nan 0.000 0.458 131 T N 1.539 115.774 114.554 -0.532 0.000 2.732 131 T HA -0.134 4.216 4.350 0.000 0.000 0.261 131 T C 1.731 176.176 174.700 -0.425 0.000 1.040 131 T CA 1.472 63.227 62.100 -0.574 0.000 1.145 131 T CB -0.236 68.266 68.868 -0.609 0.000 0.866 131 T HN 0.239 nan 8.240 nan 0.000 0.427 132 L N 1.023 122.067 121.223 -0.298 0.000 2.450 132 L HA 0.310 4.650 4.340 0.000 0.000 0.224 132 L C 2.343 179.110 176.870 -0.172 0.000 1.149 132 L CA 1.066 55.793 54.840 -0.187 0.000 0.816 132 L CB -1.386 40.616 42.059 -0.094 0.000 0.932 132 L HN 0.117 nan 8.230 nan 0.000 0.449 133 A N 0.298 122.985 122.820 -0.221 0.000 1.930 133 A HA 0.090 4.410 4.320 0.000 0.000 0.215 133 A C 2.723 180.217 177.584 -0.149 0.000 1.176 133 A CA 1.647 53.603 52.037 -0.135 0.000 0.632 133 A CB -0.620 18.297 19.000 -0.138 0.000 0.819 133 A HN 0.439 nan 8.150 nan 0.000 0.445 134 R N 0.323 120.692 120.500 -0.219 0.000 2.066 134 R HA 0.046 4.386 4.340 0.000 0.000 0.232 134 R C 2.017 178.228 176.300 -0.149 0.000 1.131 134 R CA 1.687 57.684 56.100 -0.171 0.000 0.955 134 R CB -1.819 28.356 30.300 -0.209 0.000 0.851 134 R HN 0.979 nan 8.270 nan 0.000 0.432 135 L N -1.485 119.625 121.223 -0.189 0.000 2.622 135 L HA 0.293 4.633 4.340 0.000 0.000 0.233 135 L C 1.428 178.178 176.870 -0.199 0.000 1.156 135 L CA 1.225 55.950 54.840 -0.191 0.000 0.866 135 L CB 0.017 41.941 42.059 -0.226 0.000 0.980 135 L HN 0.222 nan 8.230 nan 0.000 0.448 136 L N 0.828 121.938 121.223 -0.188 0.000 3.014 136 L HA 0.168 4.508 4.340 0.000 0.000 0.263 136 L C 0.032 176.803 176.870 -0.166 0.000 1.207 136 L CA -0.097 54.610 54.840 -0.221 0.000 1.017 136 L CB -0.217 41.638 42.059 -0.339 0.000 1.360 136 L HN 0.457 nan 8.230 nan 0.000 0.560 137 D N 0.194 120.526 120.400 -0.113 0.000 2.730 137 D HA -0.200 4.440 4.640 0.000 0.000 0.227 137 D C -0.409 175.863 176.300 -0.047 0.000 1.196 137 D CA 0.218 54.178 54.000 -0.067 0.000 0.620 137 D CB -1.583 39.185 40.800 -0.054 0.000 1.012 137 D HN 0.060 nan 8.370 nan 0.000 0.411 138 V N 0.990 120.882 119.914 -0.036 0.000 2.495 138 V HA 0.379 4.499 4.120 0.000 0.000 0.298 138 V C -1.764 174.373 176.094 0.071 0.000 1.031 138 V CA -1.615 60.697 62.300 0.019 0.000 0.871 138 V CB 1.993 33.838 31.823 0.036 0.000 0.988 138 V HN 0.115 nan 8.190 nan 0.000 0.432 139 P HA 0.034 nan 4.420 nan 0.000 0.262 139 P C -1.082 176.305 177.300 0.144 0.000 1.182 139 P CA 0.380 63.532 63.100 0.087 0.000 0.761 139 P CB 0.302 32.030 31.700 0.047 0.000 0.795 140 F N 2.154 122.098 119.950 -0.009 0.000 2.563 140 F HA 0.612 5.139 4.527 0.000 0.000 0.316 140 F C -0.509 175.293 175.800 0.003 0.000 1.076 140 F CA -0.260 57.734 58.000 -0.010 0.000 0.921 140 F CB 2.484 41.472 39.000 -0.020 0.000 1.209 140 F HN 0.290 nan 8.300 nan 0.000 0.462 141 T N 5.047 119.089 114.554 -0.854 0.000 2.956 141 T HA 0.695 5.045 4.350 0.000 0.000 0.312 141 T C -1.024 173.293 174.700 -0.639 0.000 1.151 141 T CA -0.262 61.535 62.100 -0.505 0.000 1.024 141 T CB 0.764 69.487 68.868 -0.242 0.000 1.140 141 T HN 0.978 nan 8.240 nan 0.000 0.473 142 M N 2.051 121.513 119.600 -0.230 0.000 2.537 142 M HA 0.997 5.477 4.480 0.000 0.000 0.324 142 M C -0.032 176.269 176.300 0.000 0.000 1.187 142 M CA -0.599 54.680 55.300 -0.035 0.000 0.993 142 M CB 0.653 33.346 32.600 0.155 0.000 1.666 142 M HN 1.443 nan 8.290 nan 0.000 0.461 143 A N 0.841 123.681 122.820 0.033 0.000 2.594 143 A HA 0.760 5.080 4.320 0.000 0.000 0.295 143 A C -1.679 175.911 177.584 0.010 0.000 1.071 143 A CA -0.469 51.577 52.037 0.014 0.000 0.685 143 A CB 1.375 20.373 19.000 -0.003 0.000 1.285 143 A HN 1.002 nan 8.150 nan 0.000 0.405 144 D N 1.239 121.646 120.400 0.010 0.000 2.408 144 D HA 0.573 5.213 4.640 0.000 0.000 0.243 144 D C 0.958 177.249 176.300 -0.015 0.000 1.075 144 D CA 0.268 54.269 54.000 0.002 0.000 0.832 144 D CB 2.015 42.827 40.800 0.021 0.000 1.162 144 D HN 0.565 nan 8.370 nan 0.000 0.515 145 A N 2.707 125.504 122.820 -0.037 0.000 2.070 145 A HA -0.129 4.191 4.320 0.000 0.000 0.220 145 A C 1.909 179.474 177.584 -0.032 0.000 1.159 145 A CA 2.047 54.059 52.037 -0.043 0.000 0.656 145 A CB -0.575 18.388 19.000 -0.061 0.000 0.800 145 A HN 0.682 nan 8.150 nan 0.000 0.453 146 T N -2.479 112.062 114.554 -0.022 0.000 2.942 146 T HA -0.144 4.206 4.350 0.000 0.000 0.265 146 T C 1.916 176.613 174.700 -0.005 0.000 1.062 146 T CA 1.951 64.041 62.100 -0.016 0.000 1.139 146 T CB -1.173 67.689 68.868 -0.010 0.000 0.883 146 T HN 0.601 nan 8.240 nan 0.000 0.468 147 T N 1.089 115.647 114.554 0.008 0.000 2.867 147 T HA 0.075 4.426 4.350 0.000 0.000 0.268 147 T C 1.996 176.714 174.700 0.030 0.000 1.057 147 T CA 0.906 63.024 62.100 0.031 0.000 1.136 147 T CB -0.779 68.113 68.868 0.041 0.000 0.874 147 T HN 0.430 nan 8.240 nan 0.000 0.466 148 L N 0.783 122.006 121.223 -0.000 0.000 2.095 148 L HA 0.119 4.459 4.340 0.000 0.000 0.204 148 L C 2.165 178.982 176.870 -0.089 0.000 1.080 148 L CA 0.622 55.445 54.840 -0.029 0.000 0.759 148 L CB -1.057 40.984 42.059 -0.030 0.000 0.914 148 L HN 0.292 nan 8.230 nan 0.000 0.439 149 T N 0.057 114.569 114.554 -0.070 0.000 2.795 149 T HA 0.205 4.556 4.350 0.000 0.000 0.314 149 T C 0.882 175.517 174.700 -0.109 0.000 1.069 149 T CA 0.921 62.971 62.100 -0.084 0.000 1.071 149 T CB 0.520 69.354 68.868 -0.057 0.000 0.988 149 T HN 0.529 nan 8.240 nan 0.000 0.543 150 E N -1.672 118.463 120.200 -0.109 0.000 2.637 150 E HA 0.082 4.432 4.350 0.000 0.000 0.265 150 E C -0.035 176.457 176.600 -0.180 0.000 1.073 150 E CA 1.452 57.788 56.400 -0.107 0.000 0.778 150 E CB -2.217 27.446 29.700 -0.063 0.000 1.362 150 E HN 1.673 nan 8.360 nan 0.000 0.413 151 A N -2.371 120.274 122.820 -0.292 0.000 2.606 151 A HA 0.899 5.220 4.320 0.000 0.000 0.293 151 A C 1.288 178.598 177.584 -0.456 0.000 1.082 151 A CA 0.501 52.205 52.037 -0.556 0.000 0.685 151 A CB 1.148 19.384 19.000 -1.272 0.000 1.284 151 A HN 1.335 nan 8.150 nan 0.000 0.408 152 G N -0.811 107.755 108.800 -0.390 0.000 2.744 152 G HA2 0.169 4.130 3.960 0.000 0.000 0.211 152 G HA3 0.169 4.130 3.960 0.000 0.000 0.211 152 G C 0.724 175.555 174.900 -0.115 0.000 1.146 152 G CA 1.170 46.167 45.100 -0.172 0.000 0.787 152 G HN 1.011 nan 8.290 nan 0.000 0.534 153 Y N -0.007 120.290 120.300 -0.005 0.000 2.470 153 Y HA 0.459 5.009 4.550 0.000 0.000 0.302 153 Y C 1.849 177.746 175.900 -0.005 0.000 1.194 153 Y CA -0.423 57.674 58.100 -0.004 0.000 1.271 153 Y CB -0.459 37.999 38.460 -0.003 0.000 1.092 153 Y HN -0.038 nan 8.280 nan 0.000 0.513 154 V N 1.229 121.063 119.914 -0.133 0.000 2.358 154 V HA -0.089 4.031 4.120 0.000 0.000 0.246 154 V C 2.252 178.343 176.094 -0.004 0.000 1.047 154 V CA 2.315 64.572 62.300 -0.072 0.000 1.035 154 V CB -0.748 30.999 31.823 -0.127 0.000 0.658 154 V HN 0.600 nan 8.190 nan 0.000 0.452 155 G N -1.113 107.683 108.800 -0.006 0.000 2.432 155 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 155 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 155 G C 1.533 176.453 174.900 0.033 0.000 1.135 155 G CA 1.289 46.393 45.100 0.007 0.000 0.767 155 G HN 0.719 nan 8.290 nan 0.000 0.550 156 E N 0.223 120.461 120.200 0.062 0.000 2.112 156 E HA 0.039 4.389 4.350 0.000 0.000 0.190 156 E C 2.064 178.707 176.600 0.072 0.000 0.979 156 E CA 1.488 57.931 56.400 0.071 0.000 0.814 156 E CB -1.352 28.404 29.700 0.093 0.000 0.762 156 E HN 0.569 nan 8.360 nan 0.000 0.460 157 D N 0.080 120.537 120.400 0.096 0.000 2.310 157 D HA 0.073 4.713 4.640 0.000 0.000 0.212 157 D C 2.122 178.455 176.300 0.054 0.000 0.965 157 D CA 1.144 55.195 54.000 0.084 0.000 0.879 157 D CB -0.509 40.361 40.800 0.116 0.000 0.921 157 D HN 0.304 nan 8.370 nan 0.000 0.510 158 V N 1.022 120.962 119.914 0.043 0.000 2.270 158 V HA -0.022 4.099 4.120 0.000 0.000 0.245 158 V C 3.255 179.376 176.094 0.045 0.000 1.043 158 V CA 2.484 64.806 62.300 0.036 0.000 1.014 158 V CB -0.771 31.065 31.823 0.022 0.000 0.645 158 V HN 0.714 nan 8.190 nan 0.000 0.447 159 E N 0.154 120.380 120.200 0.042 0.000 2.267 159 E HA -0.289 4.062 4.350 0.000 0.000 0.197 159 E C 1.855 178.479 176.600 0.041 0.000 0.998 159 E CA 1.850 58.275 56.400 0.043 0.000 0.830 159 E CB -1.722 28.001 29.700 0.040 0.000 0.751 159 E HN 0.872 nan 8.360 nan 0.000 0.491 160 N N 0.550 119.275 118.700 0.040 0.000 2.244 160 N HA 0.024 4.764 4.740 0.000 0.000 0.183 160 N C 2.182 177.711 175.510 0.030 0.000 1.016 160 N CA 1.352 54.423 53.050 0.035 0.000 0.866 160 N CB -0.456 38.053 38.487 0.037 0.000 0.980 160 N HN 0.545 nan 8.380 nan 0.000 0.430 161 I N -0.014 120.575 120.570 0.033 0.000 2.439 161 I HA -0.108 4.062 4.170 0.000 0.000 0.251 161 I C 1.693 177.820 176.117 0.016 0.000 1.139 161 I CA 0.741 62.055 61.300 0.023 0.000 1.438 161 I CB -0.063 37.960 38.000 0.038 0.000 1.085 161 I HN 0.249 nan 8.210 nan 0.000 0.427 162 I N 1.178 121.767 120.570 0.032 0.000 2.286 162 I HA -0.240 3.931 4.170 0.000 0.000 0.245 162 I C 2.733 178.868 176.117 0.030 0.000 1.104 162 I CA 1.552 62.868 61.300 0.027 0.000 1.397 162 I CB -1.259 36.766 38.000 0.042 0.000 1.072 162 I HN 0.463 nan 8.210 nan 0.000 0.417 163 Q N 0.965 120.790 119.800 0.040 0.000 2.230 163 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 163 Q C 2.097 178.122 176.000 0.041 0.000 0.963 163 Q CA 1.711 57.545 55.803 0.053 0.000 0.866 163 Q CB -0.584 28.184 28.738 0.050 0.000 0.931 163 Q HN 0.461 nan 8.270 nan 0.000 0.452 164 K N 1.393 121.807 120.400 0.024 0.000 2.155 164 K HA -0.004 4.316 4.320 0.000 0.000 0.203 164 K C 1.879 178.482 176.600 0.005 0.000 1.052 164 K CA 1.152 57.448 56.287 0.014 0.000 0.948 164 K CB -0.663 31.840 32.500 0.005 0.000 0.728 164 K HN 0.266 nan 8.250 nan 0.000 0.448 165 L N 0.071 121.290 121.223 -0.006 0.000 2.179 165 L HA 0.200 4.540 4.340 0.000 0.000 0.208 165 L C 2.230 179.104 176.870 0.008 0.000 1.096 165 L CA 1.174 56.001 54.840 -0.022 0.000 0.779 165 L CB -0.133 41.894 42.059 -0.053 0.000 0.922 165 L HN 0.346 nan 8.230 nan 0.000 0.443 166 L N -1.049 120.193 121.223 0.032 0.000 2.093 166 L HA -0.176 4.164 4.340 0.000 0.000 0.208 166 L C 2.579 179.504 176.870 0.091 0.000 1.085 166 L CA 1.084 55.964 54.840 0.066 0.000 0.755 166 L CB -0.416 41.716 42.059 0.122 0.000 0.904 166 L HN 0.370 nan 8.230 nan 0.000 0.435 167 Q N 0.291 120.134 119.800 0.072 0.000 2.020 167 Q HA -0.226 4.115 4.340 0.000 0.000 0.202 167 Q C 2.548 178.580 176.000 0.054 0.000 0.982 167 Q CA 2.165 58.006 55.803 0.063 0.000 0.838 167 Q CB -0.294 28.469 28.738 0.042 0.000 0.899 167 Q HN 0.508 nan 8.270 nan 0.000 0.423 168 K N 0.243 120.669 120.400 0.043 0.000 2.442 168 K HA -0.065 4.256 4.320 0.000 0.000 0.198 168 K C 1.689 178.315 176.600 0.043 0.000 1.042 168 K CA 1.236 57.548 56.287 0.043 0.000 0.958 168 K CB -1.009 31.517 32.500 0.043 0.000 0.766 168 K HN 0.400 nan 8.250 nan 0.000 0.474 169 C N 0.197 119.523 119.300 0.044 0.000 2.791 169 C HA 0.250 4.710 4.460 0.000 0.000 0.270 169 C C 0.916 175.935 174.990 0.048 0.000 1.257 169 C CA 0.686 59.726 59.018 0.036 0.000 1.699 169 C CB -0.877 26.874 27.740 0.018 0.000 1.904 169 C HN 0.822 nan 8.230 nan 0.000 0.603 170 D N -1.759 118.685 120.400 0.073 0.000 3.077 170 D HA -0.321 4.320 4.640 0.000 0.000 0.212 170 D C 0.439 176.848 176.300 0.182 0.000 1.125 170 D CA 1.385 55.443 54.000 0.097 0.000 0.970 170 D CB -1.940 38.900 40.800 0.066 0.000 1.110 170 D HN 0.881 nan 8.370 nan 0.000 0.419 171 Y N -1.038 119.266 120.300 0.007 0.000 4.490 171 Y HA -0.290 4.260 4.550 0.000 0.000 0.233 171 Y C -0.613 175.291 175.900 0.006 0.000 1.101 171 Y CA 1.092 59.195 58.100 0.006 0.000 2.010 171 Y CB -1.316 37.147 38.460 0.005 0.000 1.622 171 Y HN 0.345 nan 8.280 nan 0.000 0.675 172 D N 0.790 121.123 120.400 -0.112 0.000 2.339 172 D HA 0.338 4.978 4.640 0.000 0.000 0.241 172 D C 1.199 177.387 176.300 -0.185 0.000 1.183 172 D CA 0.509 54.417 54.000 -0.154 0.000 0.859 172 D CB 1.239 42.009 40.800 -0.050 0.000 1.067 172 D HN 0.117 nan 8.370 nan 0.000 0.484 173 V N 4.012 123.773 119.914 -0.256 0.000 2.392 173 V HA -0.312 3.808 4.120 0.000 0.000 0.249 173 V C 2.718 178.751 176.094 -0.102 0.000 1.059 173 V CA 2.759 64.945 62.300 -0.191 0.000 1.051 173 V CB -1.220 30.494 31.823 -0.183 0.000 0.658 173 V HN 0.743 nan 8.190 nan 0.000 0.455 174 Q N 0.362 120.115 119.800 -0.079 0.000 2.020 174 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 174 Q C 2.416 178.402 176.000 -0.024 0.000 0.982 174 Q CA 3.021 58.797 55.803 -0.044 0.000 0.838 174 Q CB -1.116 27.602 28.738 -0.033 0.000 0.899 174 Q HN 0.727 nan 8.270 nan 0.000 0.423 175 K N 0.431 120.818 120.400 -0.022 0.000 2.147 175 K HA 0.352 4.672 4.320 0.000 0.000 0.205 175 K C 2.552 179.153 176.600 0.003 0.000 1.049 175 K CA 1.754 58.041 56.287 0.001 0.000 0.936 175 K CB -1.118 31.383 32.500 0.001 0.000 0.722 175 K HN 0.988 nan 8.250 nan 0.000 0.446 176 A N 1.081 123.885 122.820 -0.026 0.000 1.902 176 A HA -0.217 4.103 4.320 0.000 0.000 0.217 176 A C 2.331 179.897 177.584 -0.030 0.000 1.181 176 A CA 1.657 53.675 52.037 -0.032 0.000 0.623 176 A CB -0.292 18.674 19.000 -0.056 0.000 0.818 176 A HN 0.685 nan 8.150 nan 0.000 0.443 177 Q N -1.328 118.455 119.800 -0.027 0.000 2.291 177 Q HA -0.128 4.212 4.340 0.000 0.000 0.205 177 Q C 2.363 178.361 176.000 -0.004 0.000 0.970 177 Q CA 1.352 57.139 55.803 -0.026 0.000 0.876 177 Q CB -0.238 28.483 28.738 -0.029 0.000 0.935 177 Q HN 0.728 nan 8.270 nan 0.000 0.455 178 R N 1.043 121.570 120.500 0.045 0.000 2.276 178 R HA 0.148 4.488 4.340 0.000 0.000 0.196 178 R C 1.078 177.496 176.300 0.197 0.000 0.961 178 R CA 0.794 56.991 56.100 0.161 0.000 1.024 178 R CB -0.941 29.494 30.300 0.225 0.000 0.940 178 R HN 0.289 nan 8.270 nan 0.000 0.480 179 G N 0.053 108.895 108.800 0.070 0.000 2.690 179 G HA2 0.428 4.388 3.960 0.000 0.000 0.239 179 G HA3 0.428 4.388 3.960 0.000 0.000 0.239 179 G C -0.089 174.799 174.900 -0.021 0.000 1.233 179 G CA -0.206 44.917 45.100 0.039 0.000 0.847 179 G HN 0.439 nan 8.290 nan 0.000 0.588 180 I N -0.272 120.298 120.570 0.000 0.000 2.530 180 I HA 0.356 4.526 4.170 0.000 0.000 0.297 180 I C -0.571 175.399 176.117 -0.245 0.000 1.011 180 I CA -0.900 60.366 61.300 -0.057 0.000 1.107 180 I CB 2.387 40.507 38.000 0.201 0.000 1.285 180 I HN 0.065 nan 8.210 nan 0.000 0.436 181 V N 5.680 125.390 119.914 -0.339 0.000 2.444 181 V HA 0.278 4.398 4.120 0.000 0.000 0.294 181 V C -1.138 174.901 176.094 -0.092 0.000 1.022 181 V CA -0.744 61.348 62.300 -0.347 0.000 0.850 181 V CB 1.695 33.284 31.823 -0.389 0.000 0.992 181 V HN 0.511 nan 8.190 nan 0.000 0.426 182 Y N 6.120 126.276 120.300 -0.240 0.000 2.331 182 Y HA 0.641 5.191 4.550 0.000 0.000 0.338 182 Y C -0.432 175.480 175.900 0.020 0.000 0.976 182 Y CA -1.050 57.050 58.100 -0.000 0.000 1.137 182 Y CB 1.077 39.644 38.460 0.179 0.000 1.172 182 Y HN 0.455 nan 8.280 nan 0.000 0.478 183 I N 6.089 126.352 120.570 -0.512 0.000 2.312 183 I HA 0.199 4.370 4.170 0.000 0.000 0.290 183 I C -0.318 175.405 176.117 -0.656 0.000 1.008 183 I CA -0.599 60.460 61.300 -0.401 0.000 1.226 183 I CB 0.918 38.809 38.000 -0.182 0.000 1.371 183 I HN 0.629 nan 8.210 nan 0.000 0.468 184 D N 5.090 125.259 120.400 -0.385 0.000 2.193 184 D HA 0.305 4.945 4.640 0.000 0.000 0.249 184 D C -0.077 176.158 176.300 -0.108 0.000 1.034 184 D CA 0.193 54.070 54.000 -0.205 0.000 0.902 184 D CB 1.051 41.912 40.800 0.102 0.000 1.182 184 D HN 0.472 nan 8.370 nan 0.000 0.436 185 Q N 1.226 120.976 119.800 -0.083 0.000 2.470 185 Q HA -0.201 4.139 4.340 0.000 0.000 0.294 185 Q C 1.103 177.023 176.000 -0.134 0.000 1.356 185 Q CA 0.561 56.304 55.803 -0.099 0.000 0.805 185 Q CB -1.793 26.913 28.738 -0.053 0.000 1.157 185 Q HN 0.676 nan 8.270 nan 0.000 0.431 186 I N -2.457 118.016 120.570 -0.161 0.000 2.761 186 I HA -0.123 4.047 4.170 0.000 0.000 0.261 186 I C 1.766 177.774 176.117 -0.181 0.000 1.198 186 I CA 1.355 62.579 61.300 -0.126 0.000 1.482 186 I CB -0.226 37.739 38.000 -0.059 0.000 1.100 186 I HN 0.180 nan 8.210 nan 0.000 0.445 187 D N 2.399 122.516 120.400 -0.472 0.000 2.310 187 D HA -0.168 4.472 4.640 0.000 0.000 0.212 187 D C 2.047 178.291 176.300 -0.093 0.000 0.965 187 D CA 1.695 55.335 54.000 -0.600 0.000 0.879 187 D CB -0.270 39.623 40.800 -1.511 0.000 0.921 187 D HN 0.528 nan 8.370 nan 0.000 0.510 188 K N 1.634 121.964 120.400 -0.116 0.000 2.155 188 K HA 0.083 4.403 4.320 0.000 0.000 0.203 188 K C 2.323 178.904 176.600 -0.032 0.000 1.052 188 K CA 1.150 57.404 56.287 -0.055 0.000 0.948 188 K CB -1.162 31.303 32.500 -0.058 0.000 0.728 188 K HN 0.605 nan 8.250 nan 0.000 0.448 189 I N -3.540 117.014 120.570 -0.027 0.000 3.564 189 I HA 0.306 4.477 4.170 0.000 0.000 0.294 189 I C 1.145 177.265 176.117 0.004 0.000 1.289 189 I CA 0.322 61.611 61.300 -0.019 0.000 1.325 189 I CB -0.124 37.860 38.000 -0.026 0.000 1.039 189 I HN 0.237 nan 8.210 nan 0.000 0.474 205 E N 0.961 121.146 120.200 -0.026 0.000 2.285 205 E HA 0.282 4.632 4.350 0.000 0.000 0.194 205 E C 2.442 179.026 176.600 -0.027 0.000 0.997 205 E CA 1.592 57.980 56.400 -0.019 0.000 0.845 205 E CB -0.784 28.907 29.700 -0.015 0.000 0.782 205 E HN 0.749 nan 8.360 nan 0.000 0.491 206 G N 0.016 108.795 108.800 -0.036 0.000 2.484 206 G HA2 0.001 3.962 3.960 0.000 0.000 0.218 206 G HA3 0.001 3.962 3.960 0.000 0.000 0.218 206 G C 1.780 176.651 174.900 -0.048 0.000 1.130 206 G CA 0.949 46.024 45.100 -0.041 0.000 0.784 206 G HN 0.411 nan 8.290 nan 0.000 0.543 207 V N 0.292 120.176 119.914 -0.051 0.000 2.488 207 V HA -0.160 3.960 4.120 0.000 0.000 0.246 207 V C 2.824 178.886 176.094 -0.052 0.000 1.046 207 V CA 1.605 63.871 62.300 -0.055 0.000 1.053 207 V CB -0.319 31.470 31.823 -0.057 0.000 0.679 207 V HN 0.394 nan 8.190 nan 0.000 0.458 208 Q N -0.048 119.728 119.800 -0.041 0.000 2.077 208 Q HA -0.320 4.021 4.340 0.000 0.000 0.206 208 Q C 2.555 178.525 176.000 -0.051 0.000 0.989 208 Q CA 2.609 58.388 55.803 -0.040 0.000 0.853 208 Q CB -0.422 28.305 28.738 -0.019 0.000 0.907 208 Q HN 0.828 nan 8.270 nan 0.000 0.418 209 Q N 0.699 120.473 119.800 -0.044 0.000 2.020 209 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 209 Q C 2.207 178.174 176.000 -0.054 0.000 0.982 209 Q CA 1.769 57.545 55.803 -0.045 0.000 0.838 209 Q CB -1.121 27.595 28.738 -0.036 0.000 0.899 209 Q HN 0.541 nan 8.270 nan 0.000 0.423 210 A N 0.288 123.076 122.820 -0.053 0.000 1.892 210 A HA -0.022 4.298 4.320 0.000 0.000 0.218 210 A C 2.356 179.899 177.584 -0.069 0.000 1.188 210 A CA 1.901 53.906 52.037 -0.053 0.000 0.631 210 A CB -0.573 18.397 19.000 -0.051 0.000 0.822 210 A HN 0.804 nan 8.150 nan 0.000 0.447 211 L N -1.130 120.043 121.223 -0.083 0.000 2.275 211 L HA -0.027 4.314 4.340 0.000 0.000 0.215 211 L C 2.063 178.829 176.870 -0.174 0.000 1.119 211 L CA 1.469 56.236 54.840 -0.121 0.000 0.790 211 L CB -0.485 41.506 42.059 -0.113 0.000 0.919 211 L HN 0.363 nan 8.230 nan 0.000 0.443 212 L N 0.224 121.368 121.223 -0.131 0.000 2.095 212 L HA -0.038 4.302 4.340 0.000 0.000 0.204 212 L C 2.719 179.510 176.870 -0.132 0.000 1.080 212 L CA 2.300 57.057 54.840 -0.137 0.000 0.759 212 L CB -1.043 40.964 42.059 -0.088 0.000 0.914 212 L HN 0.240 nan 8.230 nan 0.000 0.439 213 K N -0.056 120.288 120.400 -0.094 0.000 2.360 213 K HA -0.092 4.228 4.320 0.000 0.000 0.201 213 K C 1.787 178.341 176.600 -0.076 0.000 1.046 213 K CA 1.955 58.201 56.287 -0.068 0.000 0.940 213 K CB -1.292 31.181 32.500 -0.044 0.000 0.748 213 K HN 0.625 nan 8.250 nan 0.000 0.465 214 L N -0.804 120.343 121.223 -0.126 0.000 2.102 214 L HA 0.082 4.422 4.340 0.000 0.000 0.202 214 L C 2.630 179.373 176.870 -0.212 0.000 1.076 214 L CA 0.804 55.569 54.840 -0.125 0.000 0.761 214 L CB -0.608 41.358 42.059 -0.155 0.000 0.921 214 L HN 0.156 nan 8.230 nan 0.000 0.444 215 I N 1.005 121.297 120.570 -0.462 0.000 2.248 215 I HA -0.315 3.856 4.170 0.000 0.000 0.248 215 I C 3.112 179.165 176.117 -0.108 0.000 1.107 215 I CA 1.791 62.804 61.300 -0.478 0.000 1.373 215 I CB -0.760 36.991 38.000 -0.415 0.000 1.055 215 I HN 0.444 nan 8.210 nan 0.000 0.418 216 E N 0.949 121.100 120.200 -0.081 0.000 2.004 216 E HA 0.327 4.677 4.350 0.000 0.000 0.193 216 E C 1.209 177.818 176.600 0.016 0.000 0.985 216 E CA 1.178 57.565 56.400 -0.021 0.000 0.832 216 E CB -0.803 28.879 29.700 -0.030 0.000 0.787 216 E HN 0.563 nan 8.360 nan 0.000 0.466 217 G N -1.559 107.247 108.800 0.011 0.000 2.368 217 G HA2 0.461 4.422 3.960 0.000 0.000 0.303 217 G HA3 0.461 4.422 3.960 0.000 0.000 0.303 217 G C 0.086 174.996 174.900 0.016 0.000 1.590 217 G CA 0.129 45.246 45.100 0.029 0.000 0.938 217 G HN 0.945 nan 8.290 nan 0.000 0.675 240 T N -2.000 112.595 114.554 0.067 0.000 3.609 240 T HA 0.129 4.479 4.350 0.000 0.000 0.245 240 T C 0.950 175.756 174.700 0.178 0.000 0.980 240 T CA 0.059 62.238 62.100 0.132 0.000 0.940 240 T CB -0.037 68.950 68.868 0.199 0.000 1.105 240 T HN 0.050 nan 8.240 nan 0.000 0.627 241 S N 0.586 116.346 115.700 0.101 0.000 2.460 241 S HA 0.178 4.648 4.470 0.000 0.000 0.226 241 S C 2.509 177.162 174.600 0.087 0.000 1.057 241 S CA 0.438 58.696 58.200 0.097 0.000 0.948 241 S CB -0.179 63.048 63.200 0.044 0.000 0.822 241 S HN 0.762 nan 8.310 nan 0.000 0.512 242 K N 2.010 122.431 120.400 0.035 0.000 2.296 242 K HA 0.247 4.568 4.320 0.000 0.000 0.200 242 K C 0.934 177.560 176.600 0.043 0.000 1.048 242 K CA 0.788 57.069 56.287 -0.009 0.000 0.966 242 K CB -1.134 31.336 32.500 -0.050 0.000 0.754 242 K HN 0.723 nan 8.250 nan 0.000 0.466 243 I N -1.393 119.177 120.570 0.000 0.000 2.638 243 I HA 0.463 4.633 4.170 0.000 0.000 0.286 243 I C 0.061 176.028 176.117 -0.249 0.000 1.088 243 I CA -0.988 60.228 61.300 -0.139 0.000 1.397 243 I CB 0.835 38.660 38.000 -0.291 0.000 1.414 243 I HN 0.085 nan 8.210 nan 0.000 0.566 244 L N 6.674 127.625 121.223 -0.453 0.000 2.305 244 L HA 0.489 4.829 4.340 0.000 0.000 0.281 244 L C -1.217 175.372 176.870 -0.469 0.000 1.085 244 L CA 0.275 54.755 54.840 -0.599 0.000 0.813 244 L CB 0.529 42.050 42.059 -0.896 0.000 1.157 244 L HN 0.500 nan 8.230 nan 0.000 0.436 245 F N 5.867 125.742 119.950 -0.125 0.000 2.427 245 F HA 0.546 5.073 4.527 0.000 0.000 0.346 245 F C 0.035 175.821 175.800 -0.023 0.000 1.120 245 F CA -0.393 57.571 58.000 -0.060 0.000 1.033 245 F CB 1.271 40.239 39.000 -0.054 0.000 1.126 245 F HN 0.251 nan 8.300 nan 0.000 0.462 246 I N 3.574 124.260 120.570 0.193 0.000 2.410 246 I HA 0.315 4.486 4.170 0.000 0.000 0.286 246 I C -1.154 175.012 176.117 0.083 0.000 1.009 246 I CA -0.460 60.958 61.300 0.196 0.000 1.111 246 I CB 1.508 39.700 38.000 0.320 0.000 1.262 246 I HN 0.492 nan 8.210 nan 0.000 0.443 247 C N 5.161 124.476 119.300 0.025 0.000 2.281 247 C HA 0.680 5.140 4.460 0.000 0.000 0.323 247 C C 0.908 175.875 174.990 -0.039 0.000 1.270 247 C CA -0.570 58.380 59.018 -0.114 0.000 1.559 247 C CB 0.287 28.003 27.740 -0.040 0.000 2.239 247 C HN 0.923 nan 8.230 nan 0.000 0.488 248 G N 1.843 110.531 108.800 -0.186 0.000 2.412 248 G HA2 0.772 4.732 3.960 0.000 0.000 0.318 248 G HA3 0.772 4.732 3.960 0.000 0.000 0.318 248 G C -0.343 174.600 174.900 0.073 0.000 1.146 248 G CA -0.283 44.886 45.100 0.116 0.000 0.882 248 G HN 1.162 nan 8.290 nan 0.000 0.501 249 G N -1.601 107.296 108.800 0.162 0.000 2.616 249 G HA2 0.619 4.579 3.960 0.000 0.000 0.294 249 G HA3 0.619 4.579 3.960 0.000 0.000 0.294 249 G C 0.256 175.229 174.900 0.121 0.000 1.489 249 G CA 0.454 45.556 45.100 0.002 0.000 0.836 249 G HN 1.139 nan 8.290 nan 0.000 0.527 250 A N 0.533 123.342 122.820 -0.018 0.000 1.935 250 A HA 0.501 4.821 4.320 0.000 0.000 0.214 250 A C 1.046 178.732 177.584 0.170 0.000 1.178 250 A CA 0.872 52.956 52.037 0.078 0.000 0.640 250 A CB -0.662 18.361 19.000 0.039 0.000 0.825 250 A HN 1.509 nan 8.150 nan 0.000 0.447 251 F N -1.593 118.340 119.950 -0.028 0.000 2.773 251 F HA -0.290 4.238 4.527 0.000 0.000 0.251 251 F C 1.581 177.436 175.800 0.092 0.000 1.020 251 F CA 0.131 58.074 58.000 -0.096 0.000 0.924 251 F CB -1.647 37.120 39.000 -0.389 0.000 0.919 251 F HN 0.310 nan 8.300 nan 0.000 0.846 252 A N 0.644 123.617 122.820 0.256 0.000 1.978 252 A HA 0.007 4.328 4.320 0.000 0.000 0.220 252 A C 2.382 180.106 177.584 0.232 0.000 1.170 252 A CA 1.859 54.012 52.037 0.194 0.000 0.636 252 A CB -0.692 18.383 19.000 0.126 0.000 0.810 252 A HN 0.802 nan 8.150 nan 0.000 0.448 253 G N -1.021 108.004 108.800 0.375 0.000 2.683 253 G HA2 0.119 4.079 3.960 0.000 0.000 0.213 253 G HA3 0.119 4.079 3.960 0.000 0.000 0.213 253 G C 1.320 176.447 174.900 0.379 0.000 1.142 253 G CA 0.729 46.014 45.100 0.307 0.000 0.793 253 G HN 0.414 nan 8.290 nan 0.000 0.534 254 L N 2.246 123.772 121.223 0.506 0.000 2.083 254 L HA -0.080 4.260 4.340 0.000 0.000 0.209 254 L C 2.333 179.290 176.870 0.146 0.000 1.083 254 L CA 2.498 57.522 54.840 0.306 0.000 0.752 254 L CB -0.546 41.530 42.059 0.028 0.000 0.899 254 L HN 0.365 nan 8.230 nan 0.000 0.433 255 D N -0.549 119.924 120.400 0.121 0.000 2.221 255 D HA -0.176 4.464 4.640 0.000 0.000 0.204 255 D C 1.980 178.320 176.300 0.068 0.000 0.982 255 D CA 1.929 55.972 54.000 0.071 0.000 0.857 255 D CB -0.530 40.309 40.800 0.065 0.000 0.934 255 D HN 0.427 nan 8.370 nan 0.000 0.475 256 K N 0.956 121.410 120.400 0.089 0.000 2.137 256 K HA 0.202 4.522 4.320 0.000 0.000 0.202 256 K C 2.292 178.930 176.600 0.063 0.000 1.052 256 K CA 0.947 57.275 56.287 0.068 0.000 0.961 256 K CB -1.167 31.373 32.500 0.067 0.000 0.741 256 K HN 0.176 nan 8.250 nan 0.000 0.452 257 V N 0.550 120.516 119.914 0.086 0.000 2.667 257 V HA -0.077 4.043 4.120 0.000 0.000 0.252 257 V C 2.148 178.273 176.094 0.052 0.000 1.065 257 V CA 1.507 63.851 62.300 0.074 0.000 1.083 257 V CB -0.385 31.504 31.823 0.110 0.000 0.692 257 V HN 0.540 nan 8.190 nan 0.000 0.468 258 I N 0.367 120.965 120.570 0.046 0.000 2.252 258 I HA -0.160 4.011 4.170 0.000 0.000 0.245 258 I C 2.630 178.759 176.117 0.019 0.000 1.102 258 I CA 1.666 62.979 61.300 0.022 0.000 1.385 258 I CB -0.550 37.455 38.000 0.008 0.000 1.064 258 I HN 0.312 nan 8.210 nan 0.000 0.414 259 S N -0.155 115.560 115.700 0.024 0.000 2.368 259 S HA -0.261 4.209 4.470 0.000 0.000 0.225 259 S C 2.395 177.006 174.600 0.018 0.000 1.030 259 S CA 1.814 60.026 58.200 0.020 0.000 0.999 259 S CB -1.152 62.062 63.200 0.023 0.000 0.844 259 S HN 0.733 nan 8.310 nan 0.000 0.459 260 H N 1.228 120.312 119.070 0.022 0.000 2.423 260 H HA 0.167 4.723 4.556 0.000 0.000 0.297 260 H C 2.096 177.434 175.328 0.016 0.000 1.075 260 H CA 1.746 57.806 56.048 0.019 0.000 1.342 260 H CB -0.502 29.273 29.762 0.022 0.000 1.395 260 H HN 0.408 nan 8.280 nan 0.000 0.530 261 R N 0.291 120.801 120.500 0.017 0.000 2.152 261 R HA 0.055 4.395 4.340 0.000 0.000 0.232 261 R C 0.575 176.880 176.300 0.009 0.000 1.117 261 R CA 0.933 57.041 56.100 0.013 0.000 0.981 261 R CB -0.742 29.566 30.300 0.012 0.000 0.870 261 R HN 0.419 nan 8.270 nan 0.000 0.451 278 S N 1.222 116.924 115.700 0.003 0.000 2.573 278 S HA 0.356 4.827 4.470 0.000 0.000 0.277 278 S C 0.686 175.288 174.600 0.003 0.000 1.346 278 S CA 1.349 59.551 58.200 0.003 0.000 1.034 278 S CB 0.569 63.771 63.200 0.003 0.000 0.879 278 S HN 0.883 nan 8.310 nan 0.000 0.528 279 D N 0.808 121.210 120.400 0.004 0.000 3.076 279 D HA -0.204 4.437 4.640 0.000 0.000 0.218 279 D C 0.115 176.418 176.300 0.005 0.000 1.156 279 D CA 2.947 56.949 54.000 0.004 0.000 0.921 279 D CB -2.112 38.690 40.800 0.004 0.000 1.113 279 D HN 1.352 nan 8.370 nan 0.000 0.418 280 K N -2.584 117.819 120.400 0.005 0.000 1.009 280 K HA 0.247 4.567 4.320 0.000 0.000 0.792 280 K C 0.204 176.807 176.600 0.005 0.000 2.000 280 K CA 1.700 57.991 56.287 0.006 0.000 1.316 280 K CB -1.699 30.805 32.500 0.007 0.000 2.454 280 K HN 1.683 nan 8.250 nan 0.000 0.347 281 A N 0.798 123.622 122.820 0.006 0.000 2.330 281 A HA 0.740 5.061 4.320 0.000 0.000 0.313 281 A C 0.514 178.102 177.584 0.007 0.000 1.124 281 A CA 0.608 52.649 52.037 0.006 0.000 0.774 281 A CB 0.948 19.951 19.000 0.005 0.000 1.198 281 A HN 2.300 nan 8.150 nan 0.000 0.465 282 S N 1.291 116.995 115.700 0.006 0.000 2.568 282 S HA 0.083 4.553 4.470 0.000 0.000 0.282 282 S C 0.859 175.464 174.600 0.008 0.000 1.338 282 S CA 0.428 58.633 58.200 0.007 0.000 1.045 282 S CB 0.984 64.188 63.200 0.006 0.000 0.873 282 S HN 0.851 nan 8.310 nan 0.000 0.516 283 E N 2.606 122.813 120.200 0.011 0.000 2.110 283 E HA -0.111 4.239 4.350 0.000 0.000 0.193 283 E C 1.970 178.576 176.600 0.010 0.000 0.988 283 E CA 1.108 57.516 56.400 0.014 0.000 0.804 283 E CB -0.900 28.812 29.700 0.019 0.000 0.745 283 E HN 0.945 nan 8.360 nan 0.000 0.458 284 G N -0.562 108.243 108.800 0.009 0.000 2.509 284 G HA2 -0.259 3.702 3.960 0.000 0.000 0.218 284 G HA3 -0.259 3.702 3.960 0.000 0.000 0.218 284 G C 1.404 176.305 174.900 0.002 0.000 1.124 284 G CA 1.087 46.191 45.100 0.006 0.000 0.776 284 G HN 0.467 nan 8.290 nan 0.000 0.547 285 E N -0.028 120.173 120.200 0.001 0.000 2.290 285 E HA 0.331 4.681 4.350 0.000 0.000 0.197 285 E C 2.120 178.718 176.600 -0.003 0.000 0.948 285 E CA 0.355 56.754 56.400 -0.001 0.000 0.895 285 E CB -0.419 29.281 29.700 -0.000 0.000 0.865 285 E HN 0.233 nan 8.360 nan 0.000 0.486 286 L N 0.496 121.718 121.223 -0.001 0.000 2.131 286 L HA 0.034 4.374 4.340 0.000 0.000 0.210 286 L C 2.301 179.165 176.870 -0.010 0.000 1.092 286 L CA 1.396 56.235 54.840 -0.002 0.000 0.759 286 L CB -0.319 41.743 42.059 0.005 0.000 0.903 286 L HN 0.399 nan 8.230 nan 0.000 0.435 287 L N -1.157 120.059 121.223 -0.012 0.000 2.217 287 L HA -0.067 4.273 4.340 0.000 0.000 0.211 287 L C 2.492 179.342 176.870 -0.034 0.000 1.107 287 L CA 0.799 55.622 54.840 -0.028 0.000 0.783 287 L CB -0.890 41.154 42.059 -0.024 0.000 0.919 287 L HN 0.296 nan 8.230 nan 0.000 0.442 288 A N -0.826 121.981 122.820 -0.022 0.000 2.125 288 A HA -0.148 4.172 4.320 0.000 0.000 0.219 288 A C 2.027 179.596 177.584 -0.024 0.000 1.156 288 A CA 1.087 53.111 52.037 -0.022 0.000 0.671 288 A CB -0.173 18.819 19.000 -0.014 0.000 0.794 288 A HN 0.338 nan 8.150 nan 0.000 0.459 289 Q N -0.598 119.188 119.800 -0.023 0.000 2.280 289 Q HA 0.187 4.527 4.340 0.000 0.000 0.201 289 Q C 0.418 176.400 176.000 -0.030 0.000 0.890 289 Q CA -0.094 55.696 55.803 -0.021 0.000 0.947 289 Q CB -0.227 28.503 28.738 -0.013 0.000 1.081 289 Q HN 0.382 nan 8.270 nan 0.000 0.502 290 V N 1.606 121.492 119.914 -0.046 0.000 2.901 290 V HA -0.015 4.105 4.120 0.000 0.000 0.307 290 V C -0.177 175.879 176.094 -0.062 0.000 1.084 290 V CA 0.440 62.700 62.300 -0.068 0.000 1.184 290 V CB 1.185 32.942 31.823 -0.111 0.000 0.941 290 V HN 0.214 nan 8.190 nan 0.000 0.493 291 E N 5.562 125.725 120.200 -0.062 0.000 2.356 291 E HA 0.514 4.864 4.350 0.000 0.000 0.275 291 E C -2.273 174.295 176.600 -0.055 0.000 0.904 291 E CA -1.827 54.544 56.400 -0.049 0.000 0.757 291 E CB 2.317 32.000 29.700 -0.028 0.000 1.232 291 E HN 0.323 nan 8.360 nan 0.000 0.442 292 P HA -0.205 nan 4.420 nan 0.000 0.218 292 P C 0.184 177.471 177.300 -0.022 0.000 1.152 292 P CA 1.381 64.455 63.100 -0.042 0.000 0.857 292 P CB 0.357 32.040 31.700 -0.028 0.000 0.787 293 E N -0.708 119.485 120.200 -0.012 0.000 2.110 293 E HA -0.171 4.180 4.350 0.000 0.000 0.193 293 E C 1.595 178.204 176.600 0.015 0.000 0.988 293 E CA 1.354 57.756 56.400 0.003 0.000 0.804 293 E CB -0.863 28.839 29.700 0.003 0.000 0.745 293 E HN 0.353 nan 8.360 nan 0.000 0.458 294 D N -0.176 120.225 120.400 0.002 0.000 2.117 294 D HA -0.132 4.509 4.640 0.000 0.000 0.197 294 D C 1.620 177.950 176.300 0.049 0.000 0.987 294 D CA 0.637 54.648 54.000 0.019 0.000 0.829 294 D CB -0.094 40.698 40.800 -0.014 0.000 0.961 294 D HN 0.070 nan 8.370 nan 0.000 0.460 295 L N 0.669 121.887 121.223 -0.009 0.000 2.083 295 L HA -0.111 4.229 4.340 0.000 0.000 0.209 295 L C 2.236 179.189 176.870 0.137 0.000 1.083 295 L CA 0.984 55.831 54.840 0.012 0.000 0.752 295 L CB -0.790 41.212 42.059 -0.095 0.000 0.899 295 L HN 0.149 nan 8.230 nan 0.000 0.433 296 I N 0.932 121.550 120.570 0.081 0.000 2.127 296 I HA -0.303 3.868 4.170 0.000 0.000 0.241 296 I C 2.890 179.069 176.117 0.104 0.000 1.075 296 I CA 2.029 63.378 61.300 0.081 0.000 1.334 296 I CB -1.424 36.602 38.000 0.043 0.000 1.040 296 I HN 0.248 nan 8.210 nan 0.000 0.405 297 K N 0.265 120.725 120.400 0.101 0.000 2.360 297 K HA -0.195 4.125 4.320 0.000 0.000 0.201 297 K C 1.941 178.614 176.600 0.122 0.000 1.046 297 K CA 1.291 57.631 56.287 0.088 0.000 0.945 297 K CB -1.416 31.127 32.500 0.072 0.000 0.750 297 K HN 0.382 nan 8.250 nan 0.000 0.464 298 F N -0.116 119.863 119.950 0.049 0.000 2.206 298 F HA 0.194 4.721 4.527 0.000 0.000 0.298 298 F C 1.751 177.594 175.800 0.072 0.000 1.090 298 F CA 2.027 60.077 58.000 0.084 0.000 1.323 298 F CB 0.663 39.757 39.000 0.157 0.000 1.028 298 F HN 0.332 nan 8.300 nan 0.000 0.492 299 G N -0.481 108.460 108.800 0.235 0.000 3.254 299 G HA2 -0.050 3.910 3.960 0.000 0.000 0.219 299 G HA3 -0.050 3.910 3.960 0.000 0.000 0.219 299 G C -0.473 174.523 174.900 0.161 0.000 0.964 299 G CA -0.236 44.935 45.100 0.119 0.000 0.823 299 G HN 0.112 nan 8.290 nan 0.000 0.579 300 L N 3.139 124.505 121.223 0.238 0.000 2.380 300 L HA 0.512 4.852 4.340 0.000 0.000 0.273 300 L C 1.308 178.230 176.870 0.086 0.000 1.138 300 L CA -0.590 54.344 54.840 0.157 0.000 0.832 300 L CB 0.875 43.035 42.059 0.169 0.000 1.124 300 L HN 0.385 nan 8.230 nan 0.000 0.454 301 I N 1.210 121.811 120.570 0.051 0.000 2.634 301 I HA 0.212 4.382 4.170 0.000 0.000 0.284 301 I C -1.638 174.489 176.117 0.018 0.000 1.124 301 I CA -1.535 59.781 61.300 0.026 0.000 1.417 301 I CB 0.356 38.361 38.000 0.010 0.000 1.396 301 I HN 0.457 nan 8.210 nan 0.000 0.571 302 P HA -0.170 nan 4.420 nan 0.000 0.216 302 P C 1.567 178.865 177.300 -0.003 0.000 1.153 302 P CA 2.282 65.385 63.100 0.005 0.000 0.858 302 P CB 0.015 31.717 31.700 0.003 0.000 0.789 303 E N -1.162 119.034 120.200 -0.007 0.000 2.268 303 E HA -0.135 4.215 4.350 0.000 0.000 0.195 303 E C 2.033 178.619 176.600 -0.023 0.000 0.995 303 E CA 1.580 57.971 56.400 -0.015 0.000 0.836 303 E CB -1.916 27.773 29.700 -0.018 0.000 0.763 303 E HN 0.347 nan 8.360 nan 0.000 0.491 304 F N 0.584 120.522 119.950 -0.019 0.000 2.219 304 F HA 0.274 4.801 4.527 0.000 0.000 0.294 304 F C 2.664 178.451 175.800 -0.022 0.000 1.086 304 F CA 1.148 59.132 58.000 -0.028 0.000 1.330 304 F CB -0.465 38.525 39.000 -0.017 0.000 1.047 304 F HN 0.269 nan 8.300 nan 0.000 0.495 305 I N 1.000 121.564 120.570 -0.010 0.000 2.286 305 I HA -0.152 4.018 4.170 0.000 0.000 0.248 305 I C 2.891 178.998 176.117 -0.018 0.000 1.115 305 I CA 1.328 62.619 61.300 -0.014 0.000 1.392 305 I CB -1.035 36.958 38.000 -0.012 0.000 1.065 305 I HN 0.324 nan 8.210 nan 0.000 0.418 306 G N 0.529 109.320 108.800 -0.015 0.000 2.470 306 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 306 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 306 G C 1.922 176.814 174.900 -0.013 0.000 1.121 306 G CA 0.981 46.073 45.100 -0.013 0.000 0.766 306 G HN 0.445 nan 8.290 nan 0.000 0.553 307 R N -0.187 120.300 120.500 -0.021 0.000 2.276 307 R HA 0.466 4.807 4.340 0.000 0.000 0.196 307 R C 0.901 177.195 176.300 -0.011 0.000 0.961 307 R CA 0.411 56.498 56.100 -0.022 0.000 1.024 307 R CB -0.302 29.967 30.300 -0.052 0.000 0.940 307 R HN 0.274 nan 8.270 nan 0.000 0.480 308 L N 1.614 122.830 121.223 -0.011 0.000 2.603 308 L HA 0.337 4.677 4.340 0.000 0.000 0.242 308 L C -2.147 174.721 176.870 -0.005 0.000 1.169 308 L CA -1.799 53.039 54.840 -0.002 0.000 1.029 308 L CB 1.291 43.345 42.059 -0.009 0.000 1.361 308 L HN 0.022 nan 8.230 nan 0.000 0.439 309 P HA -0.058 nan 4.420 nan 0.000 0.219 309 P C 0.699 178.001 177.300 0.003 0.000 1.150 309 P CA 0.736 63.838 63.100 0.003 0.000 0.814 309 P CB 0.475 32.184 31.700 0.014 0.000 0.787 310 V N 1.092 121.013 119.914 0.012 0.000 2.385 310 V HA 0.152 4.272 4.120 0.000 0.000 0.269 310 V C 0.051 176.145 176.094 0.002 0.000 1.043 310 V CA -0.370 61.939 62.300 0.014 0.000 0.906 310 V CB 1.513 33.355 31.823 0.032 0.000 0.995 310 V HN -0.245 nan 8.190 nan 0.000 0.467 311 V N 4.826 124.731 119.914 -0.014 0.000 2.409 311 V HA 0.780 4.900 4.120 0.000 0.000 0.291 311 V C 0.265 176.345 176.094 -0.024 0.000 1.020 311 V CA -0.495 61.784 62.300 -0.034 0.000 0.848 311 V CB 1.612 33.393 31.823 -0.071 0.000 0.990 311 V HN 0.937 nan 8.190 nan 0.000 0.430 312 A N 3.669 126.482 122.820 -0.012 0.000 2.330 312 A HA 0.907 5.227 4.320 0.000 0.000 0.327 312 A C 0.127 177.707 177.584 -0.007 0.000 1.155 312 A CA -0.490 51.547 52.037 -0.001 0.000 0.803 312 A CB 1.353 20.365 19.000 0.020 0.000 1.208 312 A HN 0.870 nan 8.150 nan 0.000 0.477 313 T N 0.000 114.549 114.554 -0.010 0.000 2.885 313 T HA 0.730 5.080 4.350 0.000 0.000 0.285 313 T C -0.693 174.010 174.700 0.005 0.000 1.019 313 T CA -0.600 61.495 62.100 -0.009 0.000 1.010 313 T CB 0.981 69.834 68.868 -0.025 0.000 1.022 313 T HN 0.322 nan 8.240 nan 0.000 0.466 314 L N 2.695 123.927 121.223 0.015 0.000 2.365 314 L HA 0.578 4.919 4.340 0.000 0.000 0.273 314 L C 0.830 177.711 176.870 0.018 0.000 1.000 314 L CA -0.570 54.281 54.840 0.019 0.000 0.819 314 L CB 1.764 43.840 42.059 0.028 0.000 1.284 314 L HN 0.763 nan 8.230 nan 0.000 0.418 315 N N 0.853 119.562 118.700 0.014 0.000 2.227 315 N HA 0.178 4.919 4.740 0.000 0.000 0.196 315 N C -0.074 175.445 175.510 0.015 0.000 1.142 315 N CA 0.860 53.918 53.050 0.014 0.000 0.887 315 N CB 0.739 39.231 38.487 0.008 0.000 1.022 315 N HN 0.743 nan 8.380 nan 0.000 0.500 316 E N 0.154 120.363 120.200 0.014 0.000 2.288 316 E HA 0.566 4.916 4.350 0.000 0.000 0.268 316 E C -0.721 175.889 176.600 0.015 0.000 0.885 316 E CA -0.702 55.706 56.400 0.013 0.000 0.767 316 E CB 0.848 30.553 29.700 0.009 0.000 1.220 316 E HN 0.246 nan 8.360 nan 0.000 0.427 317 L N 0.735 121.966 121.223 0.015 0.000 2.456 317 L HA 0.591 4.931 4.340 0.000 0.000 0.257 317 L C 0.907 177.784 176.870 0.011 0.000 1.162 317 L CA -0.796 54.053 54.840 0.015 0.000 0.808 317 L CB 1.707 43.775 42.059 0.016 0.000 1.136 317 L HN 0.546 nan 8.230 nan 0.000 0.466 318 S N -0.030 115.676 115.700 0.010 0.000 2.438 318 S HA 0.354 4.824 4.470 0.000 0.000 0.316 318 S C 0.826 175.429 174.600 0.004 0.000 1.084 318 S CA 0.068 58.272 58.200 0.006 0.000 1.107 318 S CB 1.468 64.671 63.200 0.006 0.000 0.981 318 S HN 0.705 nan 8.310 nan 0.000 0.466 319 E N 3.692 123.893 120.200 0.001 0.000 2.085 319 E HA -0.192 4.158 4.350 0.000 0.000 0.194 319 E C 1.681 178.279 176.600 -0.004 0.000 0.994 319 E CA 1.678 58.077 56.400 -0.002 0.000 0.801 319 E CB -0.805 28.892 29.700 -0.004 0.000 0.743 319 E HN 0.805 nan 8.360 nan 0.000 0.453 320 E N -0.158 120.040 120.200 -0.003 0.000 2.150 320 E HA -0.023 4.327 4.350 0.000 0.000 0.193 320 E C 2.346 178.944 176.600 -0.003 0.000 0.985 320 E CA 1.137 57.535 56.400 -0.004 0.000 0.814 320 E CB -0.341 29.358 29.700 -0.002 0.000 0.752 320 E HN 0.516 nan 8.360 nan 0.000 0.466 321 A N 0.730 123.550 122.820 -0.000 0.000 1.858 321 A HA -0.166 4.154 4.320 0.000 0.000 0.216 321 A C 2.214 179.797 177.584 -0.002 0.000 1.190 321 A CA 1.175 53.211 52.037 -0.001 0.000 0.617 321 A CB -0.622 18.379 19.000 0.002 0.000 0.827 321 A HN 0.235 nan 8.150 nan 0.000 0.443 322 L N 0.001 121.223 121.223 -0.002 0.000 2.012 322 L HA -0.173 4.167 4.340 0.000 0.000 0.210 322 L C 2.437 179.298 176.870 -0.015 0.000 1.073 322 L CA 1.609 56.446 54.840 -0.005 0.000 0.748 322 L CB -0.796 41.262 42.059 -0.003 0.000 0.891 322 L HN 0.410 nan 8.230 nan 0.000 0.431 323 I N -1.162 119.398 120.570 -0.016 0.000 2.194 323 I HA -0.382 3.788 4.170 0.000 0.000 0.246 323 I C 2.617 178.717 176.117 -0.028 0.000 1.093 323 I CA 1.419 62.705 61.300 -0.024 0.000 1.355 323 I CB -0.344 37.646 38.000 -0.016 0.000 1.046 323 I HN 0.416 nan 8.210 nan 0.000 0.413 324 Q N 0.987 120.777 119.800 -0.017 0.000 2.124 324 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 324 Q C 2.284 178.274 176.000 -0.017 0.000 0.977 324 Q CA 1.512 57.306 55.803 -0.014 0.000 0.850 324 Q CB 0.025 28.760 28.738 -0.006 0.000 0.901 324 Q HN 0.543 nan 8.270 nan 0.000 0.429 325 I N 0.171 120.732 120.570 -0.016 0.000 2.439 325 I HA -0.253 3.918 4.170 0.000 0.000 0.251 325 I C 1.864 177.961 176.117 -0.033 0.000 1.139 325 I CA 0.663 61.955 61.300 -0.014 0.000 1.438 325 I CB -0.070 37.927 38.000 -0.005 0.000 1.085 325 I HN 0.263 nan 8.210 nan 0.000 0.427 326 L N 0.970 122.159 121.223 -0.056 0.000 2.201 326 L HA -0.184 4.156 4.340 0.000 0.000 0.212 326 L C 2.685 179.476 176.870 -0.133 0.000 1.105 326 L CA 1.526 56.304 54.840 -0.104 0.000 0.775 326 L CB -0.520 41.457 42.059 -0.137 0.000 0.913 326 L HN 0.266 nan 8.230 nan 0.000 0.440 327 K N -0.713 119.632 120.400 -0.092 0.000 2.504 327 K HA 0.128 4.449 4.320 0.000 0.000 0.203 327 K C 1.704 178.279 176.600 -0.041 0.000 1.350 327 K CA 0.149 56.385 56.287 -0.085 0.000 0.953 327 K CB 0.011 32.465 32.500 -0.076 0.000 1.243 327 K HN 0.244 nan 8.250 nan 0.000 0.534 328 E N 0.525 120.710 120.200 -0.026 0.000 2.102 328 E HA 0.069 4.419 4.350 0.000 0.000 0.190 328 E C -1.527 175.073 176.600 -0.000 0.000 0.971 328 E CA -0.436 55.959 56.400 -0.008 0.000 0.821 328 E CB -0.565 29.135 29.700 -0.001 0.000 0.777 328 E HN 0.352 nan 8.360 nan 0.000 0.460 329 P HA -0.096 nan 4.420 nan 0.000 0.269 329 P C 0.428 177.732 177.300 0.006 0.000 1.211 329 P CA 0.733 63.838 63.100 0.008 0.000 0.781 329 P CB 0.534 32.238 31.700 0.007 0.000 0.877 330 K N 1.798 122.205 120.400 0.011 0.000 2.147 330 K HA -0.159 4.161 4.320 0.000 0.000 0.205 330 K C 0.973 177.577 176.600 0.007 0.000 1.049 330 K CA 2.031 58.325 56.287 0.011 0.000 0.936 330 K CB -1.296 31.212 32.500 0.013 0.000 0.722 330 K HN 0.791 nan 8.250 nan 0.000 0.446 331 N N -0.211 118.492 118.700 0.006 0.000 2.321 331 N HA 0.368 5.108 4.740 0.000 0.000 0.242 331 N C 0.164 175.674 175.510 0.000 0.000 1.141 331 N CA 0.129 53.181 53.050 0.003 0.000 0.864 331 N CB -0.202 38.287 38.487 0.003 0.000 1.100 331 N HN 0.416 nan 8.380 nan 0.000 0.510 332 A N 0.506 123.323 122.820 -0.005 0.000 2.561 332 A HA 0.117 4.437 4.320 0.000 0.000 0.234 332 A C 1.436 179.013 177.584 -0.011 0.000 1.055 332 A CA -0.305 51.721 52.037 -0.018 0.000 0.756 332 A CB 0.051 19.028 19.000 -0.038 0.000 0.986 332 A HN 0.408 nan 8.150 nan 0.000 0.505 333 L N 1.932 123.152 121.223 -0.006 0.000 1.990 333 L HA -0.258 4.082 4.340 0.000 0.000 0.213 333 L C 3.065 179.984 176.870 0.082 0.000 1.072 333 L CA 2.365 57.248 54.840 0.073 0.000 0.755 333 L CB -1.021 41.083 42.059 0.075 0.000 0.889 333 L HN 1.067 nan 8.230 nan 0.000 0.432 334 T N -2.458 111.988 114.554 -0.180 0.000 2.699 334 T HA -0.263 4.087 4.350 0.000 0.000 0.268 334 T C 1.809 176.499 174.700 -0.017 0.000 1.036 334 T CA 1.450 63.317 62.100 -0.388 0.000 1.147 334 T CB -0.314 68.114 68.868 -0.733 0.000 0.862 334 T HN 0.288 nan 8.240 nan 0.000 0.446 335 K N 0.878 121.271 120.400 -0.010 0.000 2.057 335 K HA -0.077 4.243 4.320 0.000 0.000 0.207 335 K C 2.880 179.521 176.600 0.069 0.000 1.049 335 K CA 1.542 57.853 56.287 0.039 0.000 0.931 335 K CB -0.203 32.305 32.500 0.014 0.000 0.714 335 K HN 0.533 nan 8.250 nan 0.000 0.440 336 Q N -0.340 119.492 119.800 0.054 0.000 2.020 336 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 336 Q C 1.949 177.964 176.000 0.024 0.000 0.982 336 Q CA 1.708 57.510 55.803 -0.002 0.000 0.838 336 Q CB -0.167 28.520 28.738 -0.085 0.000 0.899 336 Q HN 0.384 nan 8.270 nan 0.000 0.423 337 Y N 0.980 121.360 120.300 0.132 0.000 2.242 337 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 337 Y C 2.431 178.492 175.900 0.269 0.000 1.137 337 Y CA 1.220 59.462 58.100 0.236 0.000 1.181 337 Y CB -0.009 38.605 38.460 0.257 0.000 0.989 337 Y HN 0.164 nan 8.280 nan 0.000 0.527 338 Q N -0.432 119.570 119.800 0.336 0.000 2.135 338 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 338 Q C 2.534 178.662 176.000 0.213 0.000 0.981 338 Q CA 1.460 57.407 55.803 0.239 0.000 0.856 338 Q CB -0.330 28.519 28.738 0.185 0.000 0.902 338 Q HN 0.548 nan 8.270 nan 0.000 0.425 339 A N 0.430 123.347 122.820 0.161 0.000 1.898 339 A HA -0.157 4.163 4.320 0.000 0.000 0.216 339 A C 1.995 179.651 177.584 0.120 0.000 1.181 339 A CA 0.930 53.033 52.037 0.109 0.000 0.620 339 A CB -0.542 18.494 19.000 0.060 0.000 0.819 339 A HN 0.321 nan 8.150 nan 0.000 0.442 340 L N -1.496 119.817 121.223 0.151 0.000 1.994 340 L HA -0.086 4.254 4.340 0.000 0.000 0.208 340 L C 2.155 179.107 176.870 0.136 0.000 1.071 340 L CA 1.938 56.850 54.840 0.120 0.000 0.745 340 L CB -0.698 41.439 42.059 0.129 0.000 0.892 340 L HN 0.370 nan 8.230 nan 0.000 0.431 341 F N -0.403 119.592 119.950 0.074 0.000 2.333 341 F HA -0.160 4.367 4.527 0.000 0.000 0.300 341 F C 2.357 178.175 175.800 0.030 0.000 1.083 341 F CA 1.129 59.162 58.000 0.054 0.000 1.395 341 F CB -0.774 38.263 39.000 0.062 0.000 1.056 341 F HN 0.280 nan 8.300 nan 0.000 0.529 342 N N 0.567 119.385 118.700 0.196 0.000 2.188 342 N HA -0.111 4.629 4.740 0.000 0.000 0.184 342 N C 1.729 177.274 175.510 0.058 0.000 1.018 342 N CA 0.996 54.113 53.050 0.111 0.000 0.858 342 N CB -0.258 38.285 38.487 0.093 0.000 0.989 342 N HN 0.257 nan 8.380 nan 0.000 0.426 343 L N 0.272 121.518 121.223 0.037 0.000 2.265 343 L HA -0.042 4.298 4.340 0.000 0.000 0.215 343 L C 1.408 178.269 176.870 -0.014 0.000 1.117 343 L CA 0.819 55.661 54.840 0.005 0.000 0.782 343 L CB -0.229 41.825 42.059 -0.010 0.000 0.914 343 L HN 0.115 nan 8.230 nan 0.000 0.441 344 E N 0.137 120.322 120.200 -0.024 0.000 2.489 344 E HA 0.055 4.405 4.350 0.000 0.000 0.193 344 E C 1.517 178.110 176.600 -0.012 0.000 1.057 344 E CA 0.731 57.104 56.400 -0.044 0.000 0.866 344 E CB 0.394 30.031 29.700 -0.105 0.000 0.916 344 E HN 0.456 nan 8.360 nan 0.000 0.500 345 G N 1.015 109.823 108.800 0.013 0.000 2.136 345 G HA2 -0.262 3.699 3.960 0.000 0.000 0.242 345 G HA3 -0.262 3.699 3.960 0.000 0.000 0.242 345 G C 0.262 175.182 174.900 0.033 0.000 0.989 345 G CA 0.435 45.547 45.100 0.021 0.000 0.682 345 G HN 0.162 nan 8.290 nan 0.000 0.522 346 V N 0.345 120.296 119.914 0.062 0.000 2.547 346 V HA 0.600 4.721 4.120 0.000 0.000 0.299 346 V C -0.180 175.982 176.094 0.113 0.000 1.040 346 V CA -0.785 61.568 62.300 0.089 0.000 0.913 346 V CB 1.977 33.889 31.823 0.148 0.000 0.992 346 V HN 0.279 nan 8.190 nan 0.000 0.449 347 D N 3.286 123.723 120.400 0.063 0.000 2.317 347 D HA 0.360 5.000 4.640 0.000 0.000 0.234 347 D C -0.813 175.481 176.300 -0.011 0.000 1.112 347 D CA -0.285 53.738 54.000 0.039 0.000 0.840 347 D CB 1.466 42.276 40.800 0.016 0.000 1.078 347 D HN 0.325 nan 8.370 nan 0.000 0.486 348 L N 3.732 124.935 121.223 -0.034 0.000 2.275 348 L HA 0.427 4.767 4.340 0.000 0.000 0.288 348 L C -0.428 176.357 176.870 -0.143 0.000 1.046 348 L CA -0.043 54.669 54.840 -0.213 0.000 0.805 348 L CB 1.019 42.842 42.059 -0.393 0.000 1.193 348 L HN 0.330 nan 8.230 nan 0.000 0.426 349 E N 4.538 124.596 120.200 -0.237 0.000 2.222 349 E HA 0.371 4.721 4.350 0.000 0.000 0.267 349 E C -1.565 174.876 176.600 -0.264 0.000 0.884 349 E CA -0.483 55.845 56.400 -0.119 0.000 0.764 349 E CB 1.788 31.445 29.700 -0.072 0.000 1.169 349 E HN 0.364 nan 8.360 nan 0.000 0.413 350 F N 1.441 121.344 119.950 -0.077 0.000 2.388 350 F HA 0.375 4.902 4.527 0.000 0.000 0.358 350 F C 1.133 176.902 175.800 -0.051 0.000 1.122 350 F CA -0.604 57.352 58.000 -0.073 0.000 1.056 350 F CB 0.893 39.852 39.000 -0.068 0.000 1.155 350 F HN 0.400 nan 8.300 nan 0.000 0.461 351 R N 1.648 122.187 120.500 0.064 0.000 2.590 351 R HA 0.117 4.457 4.340 0.000 0.000 0.274 351 R C 0.896 177.233 176.300 0.062 0.000 1.061 351 R CA -0.228 55.897 56.100 0.041 0.000 1.081 351 R CB -0.218 30.083 30.300 0.002 0.000 0.984 351 R HN 0.691 nan 8.270 nan 0.000 0.448 352 D N 1.441 121.865 120.400 0.040 0.000 2.116 352 D HA -0.250 4.390 4.640 0.000 0.000 0.193 352 D C 1.876 178.191 176.300 0.025 0.000 0.998 352 D CA 2.240 56.258 54.000 0.030 0.000 0.836 352 D CB -0.091 40.718 40.800 0.014 0.000 0.951 352 D HN 0.894 nan 8.370 nan 0.000 0.449 353 E N 0.987 121.197 120.200 0.017 0.000 2.160 353 E HA -0.170 4.180 4.350 0.000 0.000 0.195 353 E C 2.043 178.655 176.600 0.018 0.000 0.991 353 E CA 1.365 57.772 56.400 0.011 0.000 0.810 353 E CB -0.225 29.477 29.700 0.004 0.000 0.742 353 E HN 0.222 nan 8.360 nan 0.000 0.466 354 A N 2.081 124.921 122.820 0.034 0.000 1.855 354 A HA -0.091 4.229 4.320 0.000 0.000 0.215 354 A C 2.352 179.973 177.584 0.063 0.000 1.191 354 A CA 1.285 53.352 52.037 0.051 0.000 0.613 354 A CB -0.755 18.289 19.000 0.074 0.000 0.829 354 A HN 0.247 nan 8.150 nan 0.000 0.442 355 L N -0.371 120.893 121.223 0.069 0.000 2.043 355 L HA -0.257 4.084 4.340 0.000 0.000 0.212 355 L C 2.188 179.063 176.870 0.008 0.000 1.075 355 L CA 1.753 56.608 54.840 0.025 0.000 0.752 355 L CB -0.952 41.106 42.059 -0.001 0.000 0.891 355 L HN 0.313 nan 8.230 nan 0.000 0.432 356 D N 0.391 120.797 120.400 0.009 0.000 2.104 356 D HA -0.174 4.466 4.640 0.000 0.000 0.194 356 D C 2.262 178.565 176.300 0.004 0.000 0.994 356 D CA 1.568 55.569 54.000 0.002 0.000 0.830 356 D CB -0.186 40.614 40.800 0.001 0.000 0.959 356 D HN 0.316 nan 8.370 nan 0.000 0.452 357 A N 0.399 123.224 122.820 0.008 0.000 1.978 357 A HA -0.151 4.170 4.320 0.000 0.000 0.220 357 A C 2.292 179.881 177.584 0.007 0.000 1.170 357 A CA 0.964 53.005 52.037 0.007 0.000 0.636 357 A CB -0.712 18.293 19.000 0.008 0.000 0.810 357 A HN 0.229 nan 8.150 nan 0.000 0.448 358 I N -0.412 120.164 120.570 0.010 0.000 2.163 358 I HA -0.254 3.916 4.170 0.000 0.000 0.240 358 I C 3.018 179.136 176.117 0.001 0.000 1.081 358 I CA 1.013 62.317 61.300 0.006 0.000 1.353 358 I CB -0.598 37.404 38.000 0.003 0.000 1.054 358 I HN 0.348 nan 8.210 nan 0.000 0.407 359 A N 1.282 124.101 122.820 -0.002 0.000 1.873 359 A HA -0.241 4.079 4.320 0.000 0.000 0.218 359 A C 2.345 179.929 177.584 0.001 0.000 1.193 359 A CA 1.759 53.795 52.037 -0.002 0.000 0.629 359 A CB -0.528 18.469 19.000 -0.005 0.000 0.826 359 A HN 0.247 nan 8.150 nan 0.000 0.447 360 K N -0.404 119.996 120.400 0.001 0.000 2.015 360 K HA -0.254 4.066 4.320 0.000 0.000 0.216 360 K C 2.404 179.006 176.600 0.003 0.000 1.052 360 K CA 2.425 58.713 56.287 0.002 0.000 0.937 360 K CB -0.993 31.507 32.500 0.001 0.000 0.719 360 K HN 0.565 nan 8.250 nan 0.000 0.446 361 K N 1.066 121.469 120.400 0.004 0.000 2.152 361 K HA -0.029 4.291 4.320 0.000 0.000 0.206 361 K C 2.268 178.872 176.600 0.007 0.000 1.048 361 K CA 1.799 58.089 56.287 0.005 0.000 0.933 361 K CB -0.976 31.527 32.500 0.005 0.000 0.721 361 K HN 0.366 nan 8.250 nan 0.000 0.447 362 A N 0.488 123.312 122.820 0.007 0.000 2.015 362 A HA 0.047 4.367 4.320 0.000 0.000 0.219 362 A C 2.415 180.004 177.584 0.010 0.000 1.163 362 A CA 1.634 53.676 52.037 0.009 0.000 0.646 362 A CB -0.299 18.705 19.000 0.007 0.000 0.806 362 A HN 0.566 nan 8.150 nan 0.000 0.448 363 M N -0.998 118.607 119.600 0.008 0.000 2.388 363 M HA 0.056 4.536 4.480 0.000 0.000 0.265 363 M C 2.387 178.692 176.300 0.009 0.000 1.088 363 M CA 0.938 56.243 55.300 0.009 0.000 1.134 363 M CB -0.252 32.352 32.600 0.007 0.000 1.384 363 M HN 0.421 nan 8.290 nan 0.000 0.447 364 A N 1.154 123.979 122.820 0.008 0.000 1.969 364 A HA -0.103 4.218 4.320 0.000 0.000 0.218 364 A C 2.448 180.038 177.584 0.009 0.000 1.169 364 A CA 2.027 54.069 52.037 0.007 0.000 0.635 364 A CB -0.803 18.200 19.000 0.006 0.000 0.810 364 A HN 0.526 nan 8.150 nan 0.000 0.445 365 R N -1.680 118.826 120.500 0.010 0.000 2.276 365 R HA 0.409 4.749 4.340 0.000 0.000 0.196 365 R C 1.610 177.918 176.300 0.014 0.000 0.961 365 R CA 2.017 58.124 56.100 0.012 0.000 1.024 365 R CB -1.755 28.553 30.300 0.013 0.000 0.940 365 R HN 1.566 nan 8.270 nan 0.000 0.480 366 K N 0.320 120.729 120.400 0.014 0.000 3.035 366 K HA -0.220 4.100 4.320 0.000 0.000 0.262 366 K C 1.225 177.837 176.600 0.020 0.000 1.024 366 K CA 2.155 58.452 56.287 0.017 0.000 0.748 366 K CB -3.270 29.240 32.500 0.017 0.000 1.247 366 K HN 1.197 nan 8.250 nan 0.000 0.482 367 T N -4.288 110.278 114.554 0.019 0.000 3.065 367 T HA 0.431 4.781 4.350 0.000 0.000 0.252 367 T C 2.165 176.879 174.700 0.023 0.000 1.099 367 T CA 1.208 63.321 62.100 0.022 0.000 1.063 367 T CB -0.005 68.875 68.868 0.021 0.000 0.948 367 T HN 2.411 nan 8.240 nan 0.000 0.506 368 G N 1.336 110.149 108.800 0.022 0.000 2.525 368 G HA2 -0.054 3.906 3.960 0.000 0.000 0.248 368 G HA3 -0.054 3.906 3.960 0.000 0.000 0.248 368 G C 1.027 175.939 174.900 0.020 0.000 1.238 368 G CA 0.078 45.191 45.100 0.023 0.000 0.926 368 G HN 1.071 nan 8.290 nan 0.000 0.574 369 A N -0.358 122.475 122.820 0.021 0.000 2.121 369 A HA 0.132 4.452 4.320 0.000 0.000 0.218 369 A C 2.380 179.977 177.584 0.022 0.000 1.154 369 A CA 1.987 54.036 52.037 0.019 0.000 0.679 369 A CB -0.333 18.679 19.000 0.020 0.000 0.795 369 A HN 0.647 nan 8.150 nan 0.000 0.458 370 R N -0.722 119.793 120.500 0.024 0.000 2.073 370 R HA -0.122 4.218 4.340 0.000 0.000 0.234 370 R C 2.137 178.454 176.300 0.027 0.000 1.134 370 R CA 1.306 57.422 56.100 0.026 0.000 0.952 370 R CB -0.585 29.730 30.300 0.025 0.000 0.850 370 R HN 0.488 nan 8.270 nan 0.000 0.433 371 G N 0.427 109.242 108.800 0.024 0.000 2.848 371 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 371 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 371 G C 1.278 176.193 174.900 0.024 0.000 1.152 371 G CA -0.079 45.036 45.100 0.024 0.000 0.789 371 G HN 0.098 nan 8.290 nan 0.000 0.531 372 L N -0.536 120.701 121.223 0.023 0.000 2.005 372 L HA -0.017 4.324 4.340 0.000 0.000 0.207 372 L C 2.943 179.832 176.870 0.033 0.000 1.072 372 L CA 1.146 55.998 54.840 0.019 0.000 0.744 372 L CB -0.351 41.715 42.059 0.012 0.000 0.895 372 L HN 0.199 nan 8.230 nan 0.000 0.433 373 R N 0.237 120.770 120.500 0.056 0.000 2.083 373 R HA -0.197 4.143 4.340 0.000 0.000 0.237 373 R C 2.599 178.953 176.300 0.090 0.000 1.137 373 R CA 1.988 58.148 56.100 0.100 0.000 0.951 373 R CB -0.206 30.162 30.300 0.112 0.000 0.851 373 R HN 0.482 nan 8.270 nan 0.000 0.434 374 S N 0.201 115.939 115.700 0.064 0.000 2.383 374 S HA -0.153 4.317 4.470 0.000 0.000 0.229 374 S C 2.033 176.655 174.600 0.037 0.000 1.030 374 S CA 1.322 59.554 58.200 0.054 0.000 1.002 374 S CB -0.475 62.749 63.200 0.040 0.000 0.829 374 S HN 0.373 nan 8.310 nan 0.000 0.467 375 I N 1.084 121.669 120.570 0.026 0.000 2.286 375 I HA -0.093 4.077 4.170 0.000 0.000 0.245 375 I C 2.438 178.553 176.117 -0.003 0.000 1.104 375 I CA 0.976 62.283 61.300 0.012 0.000 1.397 375 I CB -0.364 37.641 38.000 0.009 0.000 1.072 375 I HN 0.229 nan 8.210 nan 0.000 0.417 376 V N 0.590 120.494 119.914 -0.016 0.000 2.379 376 V HA -0.256 3.864 4.120 0.000 0.000 0.245 376 V C 2.430 178.429 176.094 -0.157 0.000 1.044 376 V CA 1.864 64.112 62.300 -0.086 0.000 1.036 376 V CB -0.613 31.131 31.823 -0.133 0.000 0.664 376 V HN 0.458 nan 8.190 nan 0.000 0.453 377 E N 0.427 120.596 120.200 -0.052 0.000 2.110 377 E HA -0.228 4.122 4.350 0.000 0.000 0.193 377 E C 2.209 178.828 176.600 0.030 0.000 0.988 377 E CA 1.349 57.771 56.400 0.038 0.000 0.804 377 E CB -0.195 29.614 29.700 0.182 0.000 0.745 377 E HN 0.573 nan 8.360 nan 0.000 0.458 378 A N 0.903 123.735 122.820 0.019 0.000 1.930 378 A HA -0.034 4.286 4.320 0.000 0.000 0.217 378 A C 2.299 179.886 177.584 0.005 0.000 1.175 378 A CA 1.547 53.595 52.037 0.018 0.000 0.627 378 A CB -0.517 18.491 19.000 0.014 0.000 0.815 378 A HN 0.384 nan 8.150 nan 0.000 0.443 379 A N -1.144 121.666 122.820 -0.017 0.000 2.119 379 A HA 0.304 4.624 4.320 0.000 0.000 0.216 379 A C 1.759 179.323 177.584 -0.033 0.000 1.152 379 A CA 0.919 52.940 52.037 -0.027 0.000 0.708 379 A CB -0.256 18.723 19.000 -0.035 0.000 0.805 379 A HN 0.438 nan 8.150 nan 0.000 0.460 380 L N -0.557 120.649 121.223 -0.028 0.000 2.766 380 L HA 0.177 4.517 4.340 0.000 0.000 0.242 380 L C 1.972 178.924 176.870 0.136 0.000 1.136 380 L CA -0.193 54.668 54.840 0.034 0.000 0.933 380 L CB 0.146 42.186 42.059 -0.031 0.000 1.241 380 L HN 0.332 nan 8.230 nan 0.000 0.522 381 L N 0.628 121.908 121.223 0.096 0.000 1.955 381 L HA -0.241 4.099 4.340 0.000 0.000 0.213 381 L C 1.924 178.869 176.870 0.125 0.000 1.072 381 L CA 2.217 57.124 54.840 0.111 0.000 0.755 381 L CB -0.429 41.669 42.059 0.065 0.000 0.888 381 L HN 0.294 nan 8.230 nan 0.000 0.432 382 D N -0.409 120.046 120.400 0.091 0.000 2.126 382 D HA -0.188 4.452 4.640 0.000 0.000 0.190 382 D C 2.075 178.476 176.300 0.168 0.000 1.001 382 D CA 2.083 56.150 54.000 0.112 0.000 0.841 382 D CB -0.240 40.602 40.800 0.069 0.000 0.949 382 D HN 0.373 nan 8.370 nan 0.000 0.446 383 T N 0.487 115.130 114.554 0.149 0.000 2.720 383 T HA -0.129 4.221 4.350 0.000 0.000 0.268 383 T C 2.090 176.886 174.700 0.160 0.000 1.037 383 T CA 0.965 63.166 62.100 0.169 0.000 1.144 383 T CB -0.185 68.807 68.868 0.207 0.000 0.864 383 T HN 0.174 nan 8.240 nan 0.000 0.444 384 M N -0.263 119.446 119.600 0.181 0.000 2.213 384 M HA -0.083 4.397 4.480 0.000 0.000 0.263 384 M C 2.143 178.462 176.300 0.032 0.000 1.062 384 M CA 1.493 56.809 55.300 0.027 0.000 1.105 384 M CB -0.337 32.331 32.600 0.113 0.000 1.385 384 M HN 0.321 nan 8.290 nan 0.000 0.417 385 Y N 1.764 122.062 120.300 -0.003 0.000 2.184 385 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 385 Y C 1.590 177.481 175.900 -0.016 0.000 1.129 385 Y CA 2.068 60.164 58.100 -0.007 0.000 1.144 385 Y CB -0.126 38.341 38.460 0.011 0.000 0.995 385 Y HN 0.384 nan 8.280 nan 0.000 0.513 386 D N -0.562 119.787 120.400 -0.085 0.000 2.368 386 D HA 0.002 4.642 4.640 0.000 0.000 0.218 386 D C 1.638 177.878 176.300 -0.101 0.000 1.112 386 D CA 0.138 54.034 54.000 -0.175 0.000 0.834 386 D CB -0.496 40.296 40.800 -0.013 0.000 0.953 386 D HN 0.388 nan 8.370 nan 0.000 0.505 387 L N 1.092 122.256 121.223 -0.098 0.000 2.027 387 L HA 0.113 4.454 4.340 0.000 0.000 0.206 387 L C -1.008 175.792 176.870 -0.117 0.000 1.074 387 L CA 1.782 56.560 54.840 -0.102 0.000 0.745 387 L CB -1.425 40.527 42.059 -0.179 0.000 0.898 387 L HN -0.097 nan 8.230 nan 0.000 0.433 388 P HA 0.004 nan 4.420 nan 0.000 0.239 388 P C 0.615 177.855 177.300 -0.101 0.000 1.184 388 P CA 0.979 64.004 63.100 -0.124 0.000 0.760 388 P CB 0.009 31.626 31.700 -0.138 0.000 0.884 389 S N -1.176 114.463 115.700 -0.101 0.000 2.663 389 S HA 0.319 4.789 4.470 0.000 0.000 0.243 389 S C 0.533 175.115 174.600 -0.031 0.000 1.009 389 S CA -0.311 57.845 58.200 -0.074 0.000 0.988 389 S CB -0.310 62.829 63.200 -0.101 0.000 0.896 389 S HN 0.152 nan 8.310 nan 0.000 0.502 390 M N -0.367 119.222 119.600 -0.019 0.000 2.664 390 M HA 0.646 5.126 4.480 0.000 0.000 0.279 390 M C -1.923 174.392 176.300 0.025 0.000 1.275 390 M CA -0.816 54.500 55.300 0.027 0.000 0.829 390 M CB 1.475 34.110 32.600 0.058 0.000 1.727 390 M HN -0.326 nan 8.290 nan 0.000 0.459 391 E N 2.159 122.406 120.200 0.077 0.000 2.173 391 E HA 0.445 4.795 4.350 0.000 0.000 0.249 391 E C -1.610 175.012 176.600 0.036 0.000 0.923 391 E CA -0.302 56.136 56.400 0.063 0.000 0.754 391 E CB 1.020 30.773 29.700 0.089 0.000 1.177 391 E HN 0.514 nan 8.360 nan 0.000 0.430 392 D N 1.099 121.455 120.400 -0.073 0.000 2.252 392 D HA 0.337 4.977 4.640 0.000 0.000 0.245 392 D C 1.246 177.489 176.300 -0.094 0.000 1.009 392 D CA -0.552 53.326 54.000 -0.204 0.000 0.870 392 D CB 2.158 42.797 40.800 -0.268 0.000 1.251 392 D HN 0.245 nan 8.370 nan 0.000 0.460 393 V N 1.006 120.863 119.914 -0.096 0.000 2.331 393 V HA 0.037 4.157 4.120 0.000 0.000 0.242 393 V C 0.760 176.833 176.094 -0.036 0.000 1.034 393 V CA 1.880 64.158 62.300 -0.036 0.000 1.027 393 V CB -0.446 31.368 31.823 -0.014 0.000 0.667 393 V HN 0.669 nan 8.190 nan 0.000 0.457 394 E N -0.830 119.330 120.200 -0.067 0.000 2.445 394 E HA 0.644 4.994 4.350 0.000 0.000 0.279 394 E C -1.719 174.829 176.600 -0.087 0.000 1.018 394 E CA -1.025 55.344 56.400 -0.052 0.000 0.816 394 E CB 1.557 31.233 29.700 -0.041 0.000 1.356 394 E HN 0.282 nan 8.360 nan 0.000 0.462 395 K N 0.984 121.326 120.400 -0.096 0.000 2.443 395 K HA 0.504 4.824 4.320 0.000 0.000 0.252 395 K C -1.425 175.049 176.600 -0.210 0.000 0.933 395 K CA -0.936 55.268 56.287 -0.139 0.000 0.792 395 K CB 2.634 35.068 32.500 -0.110 0.000 1.185 395 K HN 0.321 nan 8.250 nan 0.000 0.425 396 V N 2.846 122.649 119.914 -0.185 0.000 2.459 396 V HA 0.305 4.425 4.120 0.000 0.000 0.295 396 V C -0.357 175.596 176.094 -0.234 0.000 1.029 396 V CA -0.944 61.233 62.300 -0.204 0.000 0.874 396 V CB 1.813 33.562 31.823 -0.123 0.000 0.985 396 V HN 0.470 nan 8.190 nan 0.000 0.438 397 V N 6.591 126.307 119.914 -0.329 0.000 2.328 397 V HA 0.471 4.591 4.120 0.000 0.000 0.278 397 V C 0.147 176.144 176.094 -0.162 0.000 1.021 397 V CA -0.314 61.806 62.300 -0.300 0.000 0.838 397 V CB 1.105 32.614 31.823 -0.524 0.000 0.999 397 V HN 0.782 nan 8.190 nan 0.000 0.447 398 I N 1.425 121.936 120.570 -0.099 0.000 3.062 398 I HA 0.572 4.743 4.170 0.000 0.000 0.316 398 I C 1.299 177.399 176.117 -0.029 0.000 1.041 398 I CA -0.761 60.509 61.300 -0.050 0.000 1.069 398 I CB 1.347 39.324 38.000 -0.040 0.000 1.300 398 I HN 0.558 nan 8.210 nan 0.000 0.518 399 D N 1.907 122.299 120.400 -0.012 0.000 2.178 399 D HA -0.191 4.449 4.640 0.000 0.000 0.202 399 D C 1.748 178.043 176.300 -0.009 0.000 0.974 399 D CA 1.818 55.815 54.000 -0.004 0.000 0.841 399 D CB -0.570 40.230 40.800 -0.000 0.000 0.953 399 D HN 0.811 nan 8.370 nan 0.000 0.478 400 E N 0.823 121.015 120.200 -0.013 0.000 2.204 400 E HA -0.150 4.200 4.350 0.000 0.000 0.195 400 E C 2.015 178.606 176.600 -0.015 0.000 0.990 400 E CA 1.418 57.810 56.400 -0.012 0.000 0.821 400 E CB -0.953 28.739 29.700 -0.012 0.000 0.750 400 E HN 0.365 nan 8.360 nan 0.000 0.477 401 S N -1.047 114.639 115.700 -0.024 0.000 2.425 401 S HA -0.028 4.442 4.470 0.000 0.000 0.225 401 S C 2.099 176.685 174.600 -0.024 0.000 1.024 401 S CA 1.172 59.354 58.200 -0.030 0.000 0.951 401 S CB -0.126 63.042 63.200 -0.054 0.000 0.796 401 S HN 0.386 nan 8.310 nan 0.000 0.498 402 V N 1.482 121.386 119.914 -0.017 0.000 2.284 402 V HA 0.111 4.231 4.120 0.000 0.000 0.236 402 V C 2.212 178.304 176.094 -0.003 0.000 1.044 402 V CA 1.518 63.813 62.300 -0.007 0.000 1.019 402 V CB -0.656 31.171 31.823 0.008 0.000 0.657 402 V HN 0.500 nan 8.190 nan 0.000 0.465 403 I N 0.791 121.360 120.570 -0.001 0.000 2.286 403 I HA -0.225 3.945 4.170 0.000 0.000 0.248 403 I C 2.271 178.387 176.117 -0.001 0.000 1.115 403 I CA 2.171 63.471 61.300 -0.000 0.000 1.392 403 I CB -0.402 37.598 38.000 0.000 0.000 1.065 403 I HN 0.540 nan 8.210 nan 0.000 0.418 404 D N -0.842 119.556 120.400 -0.003 0.000 2.240 404 D HA 0.139 4.779 4.640 0.000 0.000 0.206 404 D C 1.888 178.186 176.300 -0.003 0.000 0.963 404 D CA 0.723 54.721 54.000 -0.003 0.000 0.863 404 D CB -0.545 40.253 40.800 -0.004 0.000 0.973 404 D HN 0.566 nan 8.370 nan 0.000 0.501 405 G N 0.427 109.224 108.800 -0.005 0.000 2.200 405 G HA2 -0.365 3.595 3.960 0.000 0.000 0.267 405 G HA3 -0.365 3.595 3.960 0.000 0.000 0.267 405 G C 1.239 176.137 174.900 -0.004 0.000 0.993 405 G CA 1.710 46.807 45.100 -0.005 0.000 0.701 405 G HN 0.866 nan 8.290 nan 0.000 0.524 406 Q N 0.516 120.314 119.800 -0.004 0.000 2.163 406 Q HA 0.261 4.601 4.340 0.000 0.000 0.198 406 Q C 1.458 177.458 176.000 -0.001 0.000 0.954 406 Q CA 1.415 57.217 55.803 -0.002 0.000 0.851 406 Q CB -0.278 28.459 28.738 -0.002 0.000 0.928 406 Q HN 1.064 nan 8.270 nan 0.000 0.459 407 S N -0.602 115.095 115.700 -0.004 0.000 2.475 407 S HA 0.749 5.219 4.470 0.000 0.000 0.298 407 S C -0.103 174.493 174.600 -0.007 0.000 1.119 407 S CA -0.539 57.658 58.200 -0.004 0.000 1.085 407 S CB 1.375 64.570 63.200 -0.007 0.000 1.028 407 S HN 0.488 nan 8.310 nan 0.000 0.489 408 K N 2.289 122.688 120.400 -0.001 0.000 2.258 408 K HA 0.591 4.911 4.320 0.000 0.000 0.264 408 K C -2.614 173.975 176.600 -0.017 0.000 1.007 408 K CA -1.752 54.534 56.287 -0.001 0.000 0.941 408 K CB -1.496 31.013 32.500 0.016 0.000 0.966 408 K HN 0.678 nan 8.250 nan 0.000 0.480 409 P HA 0.089 nan 4.420 nan 0.000 0.270 409 P C -0.615 176.656 177.300 -0.049 0.000 1.221 409 P CA -0.434 62.626 63.100 -0.066 0.000 0.788 409 P CB 0.314 31.962 31.700 -0.086 0.000 0.904 410 L N 1.918 123.099 121.223 -0.071 0.000 2.295 410 L HA 0.411 4.751 4.340 0.000 0.000 0.285 410 L C -1.205 175.624 176.870 -0.069 0.000 1.035 410 L CA -0.343 54.467 54.840 -0.050 0.000 0.806 410 L CB 0.733 42.760 42.059 -0.052 0.000 1.214 410 L HN 0.070 nan 8.230 nan 0.000 0.426 411 L N 6.605 127.794 121.223 -0.056 0.000 2.318 411 L HA 0.465 4.805 4.340 0.000 0.000 0.277 411 L C -0.621 176.138 176.870 -0.185 0.000 1.008 411 L CA -0.151 54.597 54.840 -0.154 0.000 0.846 411 L CB 1.189 43.137 42.059 -0.186 0.000 1.220 411 L HN 0.447 nan 8.230 nan 0.000 0.423 412 I N 3.959 124.415 120.570 -0.190 0.000 2.342 412 I HA 0.318 4.488 4.170 0.000 0.000 0.291 412 I C -0.040 175.953 176.117 -0.206 0.000 1.010 412 I CA -0.046 61.194 61.300 -0.101 0.000 1.308 412 I CB 0.521 38.495 38.000 -0.043 0.000 1.400 412 I HN 0.328 nan 8.210 nan 0.000 0.488 413 Y N 0.000 120.303 120.300 0.005 0.000 2.660 413 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 413 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 413 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 413 Y HN 0.000 nan 8.280 nan 0.000 0.758