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 1zao_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIAELYGKM GKHSWRIMDA IFKNLWDYEY VPLQLISSHA RIGEEKARNI DATA SEQUENCE LKYLSDLRVV QNRQKDYEGS TFTFIGLSLY SLHRLVRSGK VDAIGKLMGE DATA SEQUENCE GKESAVFNCY SEKFGECVVK FHKVGHTXXX KVKEXXXXXX XXFSVLAIRS DATA SEQUENCE ARNEFRALQK LQGLAVPKVY AWEGNAVLME LIDAKELYRV RVENPDEVLD DATA SEQUENCE MILEEVAKFY HRGIVHGDLS QYNVLVSEEG IWIIDFPQSV EVGEEGWREI DATA SEQUENCE LERDVRNIIT YFSRTYRTEK DINSAIDRIL QE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.799 120.536 118.700 0.062 0.000 2.513 2 N HA 0.224 4.966 4.740 0.003 0.000 0.274 2 N C 0.455 176.007 175.510 0.070 0.000 1.189 2 N CA -0.624 52.481 53.050 0.093 0.000 0.975 2 N CB 0.841 39.392 38.487 0.107 0.000 1.157 2 N HN 0.704 nan 8.380 nan 0.000 0.465 3 I N 0.606 121.219 120.570 0.071 0.000 2.286 3 I HA -0.217 3.955 4.170 0.003 0.000 0.248 3 I C 1.891 178.023 176.117 0.025 0.000 1.115 3 I CA 1.364 62.648 61.300 -0.026 0.000 1.392 3 I CB -1.310 36.546 38.000 -0.240 0.000 1.065 3 I HN 0.840 nan 8.210 nan 0.000 0.418 4 A N 0.041 122.888 122.820 0.045 0.000 1.898 4 A HA -0.207 4.115 4.320 0.003 0.000 0.216 4 A C 2.198 179.849 177.584 0.113 0.000 1.181 4 A CA 1.415 53.489 52.037 0.062 0.000 0.620 4 A CB -0.534 18.493 19.000 0.045 0.000 0.819 4 A HN 0.491 nan 8.150 nan 0.000 0.442 5 E N -0.833 119.419 120.200 0.086 0.000 2.072 5 E HA -0.168 4.184 4.350 0.003 0.000 0.191 5 E C 1.939 178.583 176.600 0.072 0.000 0.985 5 E CA 1.080 57.526 56.400 0.077 0.000 0.801 5 E CB -0.225 29.508 29.700 0.055 0.000 0.750 5 E HN 0.453 nan 8.360 nan 0.000 0.452 6 L N 0.431 121.687 121.223 0.055 0.000 2.012 6 L HA -0.226 4.116 4.340 0.003 0.000 0.210 6 L C 2.169 179.060 176.870 0.036 0.000 1.073 6 L CA 1.749 56.596 54.840 0.012 0.000 0.748 6 L CB -0.765 41.284 42.059 -0.017 0.000 0.891 6 L HN 0.168 nan 8.230 nan 0.000 0.431 7 Y N 0.014 120.320 120.300 0.011 0.000 2.151 7 Y HA -0.221 4.331 4.550 0.003 0.000 0.284 7 Y C 2.280 178.243 175.900 0.104 0.000 1.166 7 Y CA 2.032 60.197 58.100 0.109 0.000 1.163 7 Y CB -0.619 37.924 38.460 0.138 0.000 0.974 7 Y HN 0.257 nan 8.280 nan 0.000 0.511 8 G N -0.559 108.402 108.800 0.268 0.000 2.509 8 G HA2 -0.208 3.754 3.960 0.003 0.000 0.218 8 G HA3 -0.208 3.754 3.960 0.003 0.000 0.218 8 G C 1.522 176.461 174.900 0.065 0.000 1.124 8 G CA 0.586 45.796 45.100 0.183 0.000 0.776 8 G HN 0.365 nan 8.290 nan 0.000 0.547 9 K N -0.428 119.974 120.400 0.004 0.000 2.459 9 K HA 0.181 4.503 4.320 0.003 0.000 0.193 9 K C 0.467 177.001 176.600 -0.111 0.000 1.030 9 K CA 0.053 56.327 56.287 -0.022 0.000 1.026 9 K CB 0.102 32.594 32.500 -0.014 0.000 0.809 9 K HN 0.232 nan 8.250 nan 0.000 0.504 10 M N 1.238 120.673 119.600 -0.274 0.000 2.146 10 M HA 0.186 4.668 4.480 0.003 0.000 0.357 10 M C 0.661 176.716 176.300 -0.409 0.000 1.261 10 M CA -0.148 54.801 55.300 -0.585 0.000 1.106 10 M CB 0.826 32.606 32.600 -1.366 0.000 1.612 10 M HN 0.019 nan 8.290 nan 0.000 0.470 11 G N 2.490 111.092 108.800 -0.330 0.000 2.531 11 G HA2 0.421 4.383 3.960 0.003 0.000 0.313 11 G HA3 0.421 4.383 3.960 0.003 0.000 0.313 11 G C 0.715 175.533 174.900 -0.136 0.000 1.238 11 G CA -0.544 44.475 45.100 -0.135 0.000 0.994 11 G HN 0.859 nan 8.290 nan 0.000 0.493 12 K N -1.353 119.044 120.400 -0.006 0.000 2.147 12 K HA -0.130 4.192 4.320 0.003 0.000 0.205 12 K C 1.760 178.329 176.600 -0.051 0.000 1.049 12 K CA 1.892 58.196 56.287 0.030 0.000 0.936 12 K CB -0.340 32.129 32.500 -0.052 0.000 0.722 12 K HN 0.589 nan 8.250 nan 0.000 0.446 13 H N 0.456 119.530 119.070 0.008 0.000 2.389 13 H HA 0.045 4.603 4.556 0.003 0.000 0.299 13 H C 2.104 177.410 175.328 -0.036 0.000 1.081 13 H CA 1.626 57.674 56.048 0.000 0.000 1.345 13 H CB 0.160 29.912 29.762 -0.017 0.000 1.393 13 H HN 0.215 nan 8.280 nan 0.000 0.520 14 S N -0.186 115.493 115.700 -0.035 0.000 2.359 14 S HA -0.205 4.267 4.470 0.003 0.000 0.224 14 S C 1.680 176.172 174.600 -0.181 0.000 1.035 14 S CA 1.351 59.431 58.200 -0.201 0.000 1.018 14 S CB -0.424 62.505 63.200 -0.451 0.000 0.876 14 S HN 0.523 nan 8.310 nan 0.000 0.448 15 W N 1.505 122.759 121.300 -0.075 0.000 2.358 15 W HA -0.017 4.645 4.660 0.003 0.000 0.303 15 W C 2.708 179.261 176.519 0.056 0.000 1.208 15 W CA 0.264 57.562 57.345 -0.078 0.000 1.274 15 W CB -0.209 29.110 29.460 -0.235 0.000 1.138 15 W HN 0.172 nan 8.180 nan 0.000 0.515 16 R N -0.161 120.500 120.500 0.267 0.000 2.081 16 R HA -0.187 4.155 4.340 0.003 0.000 0.235 16 R C 2.018 178.424 176.300 0.177 0.000 1.131 16 R CA 1.388 57.618 56.100 0.216 0.000 0.960 16 R CB -0.567 29.827 30.300 0.156 0.000 0.856 16 R HN 0.147 nan 8.270 nan 0.000 0.436 17 I N 0.596 121.234 120.570 0.114 0.000 2.226 17 I HA -0.267 3.905 4.170 0.003 0.000 0.245 17 I C 2.248 178.363 176.117 -0.004 0.000 1.100 17 I CA 1.628 62.954 61.300 0.043 0.000 1.374 17 I CB -0.711 37.288 38.000 -0.001 0.000 1.057 17 I HN 0.288 nan 8.210 nan 0.000 0.413 18 M N -0.083 119.544 119.600 0.044 0.000 2.175 18 M HA -0.208 4.274 4.480 0.003 0.000 0.264 18 M C 1.774 178.016 176.300 -0.097 0.000 1.063 18 M CA 1.515 56.827 55.300 0.020 0.000 1.119 18 M CB -0.480 32.288 32.600 0.280 0.000 1.377 18 M HN 0.121 nan 8.290 nan 0.000 0.415 19 D N 0.804 121.246 120.400 0.071 0.000 2.104 19 D HA -0.138 4.504 4.640 0.003 0.000 0.194 19 D C 1.983 178.285 176.300 0.003 0.000 0.994 19 D CA 1.793 55.874 54.000 0.135 0.000 0.830 19 D CB -0.223 40.766 40.800 0.315 0.000 0.959 19 D HN 0.342 nan 8.370 nan 0.000 0.452 20 A N 0.470 123.274 122.820 -0.027 0.000 1.902 20 A HA -0.142 4.180 4.320 0.003 0.000 0.217 20 A C 2.406 179.851 177.584 -0.233 0.000 1.181 20 A CA 0.987 52.895 52.037 -0.216 0.000 0.623 20 A CB -0.694 18.328 19.000 0.037 0.000 0.818 20 A HN 0.214 nan 8.150 nan 0.000 0.443 21 I N -2.041 118.405 120.570 -0.207 0.000 2.142 21 I HA -0.230 3.942 4.170 0.003 0.000 0.240 21 I C 2.351 178.383 176.117 -0.140 0.000 1.078 21 I CA 1.684 62.814 61.300 -0.284 0.000 1.343 21 I CB -0.429 37.193 38.000 -0.629 0.000 1.046 21 I HN 0.416 nan 8.210 nan 0.000 0.405 22 F N 2.167 122.017 119.950 -0.168 0.000 2.120 22 F HA -0.238 4.291 4.527 0.003 0.000 0.300 22 F C 2.320 178.106 175.800 -0.023 0.000 1.095 22 F CA 1.700 59.705 58.000 0.008 0.000 1.249 22 F CB -0.169 38.740 39.000 -0.151 0.000 0.995 22 F HN -0.126 nan 8.300 nan 0.000 0.480 23 K N 0.049 120.431 120.400 -0.030 0.000 2.486 23 K HA 0.006 4.328 4.320 0.003 0.000 0.194 23 K C 0.645 177.169 176.600 -0.128 0.000 1.033 23 K CA 0.516 56.745 56.287 -0.098 0.000 1.004 23 K CB -0.400 32.016 32.500 -0.140 0.000 0.798 23 K HN 0.412 nan 8.250 nan 0.000 0.495 24 N N 0.295 118.919 118.700 -0.126 0.000 2.177 24 N HA 0.116 4.858 4.740 0.003 0.000 0.218 24 N C 1.275 176.785 175.510 -0.001 0.000 1.182 24 N CA 0.005 53.040 53.050 -0.025 0.000 0.882 24 N CB 0.658 39.153 38.487 0.014 0.000 1.052 24 N HN 0.073 nan 8.380 nan 0.000 0.519 25 L N -0.270 120.891 121.223 -0.103 0.000 2.275 25 L HA -0.066 4.276 4.340 0.003 0.000 0.215 25 L C 2.825 179.657 176.870 -0.064 0.000 1.119 25 L CA 1.212 55.991 54.840 -0.101 0.000 0.790 25 L CB -0.525 41.432 42.059 -0.170 0.000 0.919 25 L HN 0.407 nan 8.230 nan 0.000 0.443 26 W N -0.240 121.020 121.300 -0.068 0.000 2.678 26 W HA -0.087 4.575 4.660 0.003 0.000 0.256 26 W C 1.826 178.316 176.519 -0.048 0.000 1.280 26 W CA 1.068 58.389 57.345 -0.040 0.000 1.345 26 W CB -0.325 29.110 29.460 -0.041 0.000 1.118 26 W HN 0.175 nan 8.180 nan 0.000 0.629 27 D N -3.161 117.197 120.400 -0.071 0.000 2.431 27 D HA 0.161 4.803 4.640 0.003 0.000 0.227 27 D C -0.548 175.510 176.300 -0.404 0.000 1.030 27 D CA 0.823 54.675 54.000 -0.247 0.000 0.897 27 D CB 0.289 40.923 40.800 -0.277 0.000 1.058 27 D HN 0.378 nan 8.370 nan 0.000 0.500 28 Y N 0.365 120.660 120.300 -0.009 0.000 2.504 28 Y HA 0.189 4.741 4.550 0.004 0.000 0.344 28 Y C 1.118 176.998 175.900 -0.033 0.000 1.023 28 Y CA -0.845 57.270 58.100 0.024 0.000 1.020 28 Y CB 2.231 40.718 38.460 0.045 0.000 1.282 28 Y HN -0.337 nan 8.280 nan 0.000 0.454 29 E N 1.593 121.880 120.200 0.145 0.000 2.051 29 E HA -0.087 4.265 4.350 0.003 0.000 0.189 29 E C -0.674 175.784 176.600 -0.237 0.000 0.979 29 E CA 0.934 57.262 56.400 -0.120 0.000 0.803 29 E CB 0.164 29.804 29.700 -0.100 0.000 0.761 29 E HN 0.669 nan 8.360 nan 0.000 0.451 30 Y N 0.805 121.146 120.300 0.068 0.000 2.434 30 Y HA 0.235 4.787 4.550 0.003 0.000 0.341 30 Y C -0.473 175.472 175.900 0.075 0.000 0.965 30 Y CA -0.857 57.248 58.100 0.009 0.000 1.205 30 Y CB 1.559 39.964 38.460 -0.093 0.000 1.121 30 Y HN -0.217 nan 8.280 nan 0.000 0.507 31 V N 6.786 126.711 119.914 0.019 0.000 2.521 31 V HA 0.091 4.213 4.120 0.003 0.000 0.286 31 V C -2.054 173.975 176.094 -0.108 0.000 1.034 31 V CA -1.837 60.380 62.300 -0.140 0.000 1.045 31 V CB 0.318 32.050 31.823 -0.151 0.000 0.974 31 V HN 0.545 nan 8.190 nan 0.000 0.480 32 P HA 0.063 nan 4.420 nan 0.000 0.268 32 P C 0.702 177.951 177.300 -0.086 0.000 1.205 32 P CA -0.331 62.703 63.100 -0.111 0.000 0.771 32 P CB 0.688 32.154 31.700 -0.389 0.000 0.858 33 L N 3.907 125.123 121.223 -0.010 0.000 2.051 33 L HA -0.296 4.046 4.340 0.003 0.000 0.214 33 L C 2.061 178.910 176.870 -0.035 0.000 1.076 33 L CA 2.182 57.008 54.840 -0.024 0.000 0.758 33 L CB -1.239 40.816 42.059 -0.007 0.000 0.890 33 L HN 0.307 nan 8.230 nan 0.000 0.433 34 Q N -1.017 118.758 119.800 -0.042 0.000 2.112 34 Q HA -0.228 4.114 4.340 0.003 0.000 0.206 34 Q C 2.115 178.097 176.000 -0.031 0.000 0.987 34 Q CA 2.026 57.807 55.803 -0.037 0.000 0.858 34 Q CB -0.475 28.237 28.738 -0.043 0.000 0.905 34 Q HN 0.406 nan 8.270 nan 0.000 0.420 35 L N -0.329 120.858 121.223 -0.060 0.000 2.072 35 L HA -0.066 4.276 4.340 0.003 0.000 0.205 35 L C 1.912 178.785 176.870 0.005 0.000 1.079 35 L CA 1.365 56.185 54.840 -0.033 0.000 0.752 35 L CB -0.455 41.549 42.059 -0.092 0.000 0.906 35 L HN 0.269 nan 8.230 nan 0.000 0.436 36 I N -1.721 118.830 120.570 -0.031 0.000 2.127 36 I HA -0.378 3.794 4.170 0.003 0.000 0.241 36 I C 2.704 178.844 176.117 0.038 0.000 1.075 36 I CA 1.614 62.907 61.300 -0.011 0.000 1.334 36 I CB -0.554 37.415 38.000 -0.052 0.000 1.040 36 I HN 0.255 nan 8.210 nan 0.000 0.405 37 S N 0.663 116.374 115.700 0.018 0.000 2.359 37 S HA -0.245 4.227 4.470 0.003 0.000 0.222 37 S C 2.308 176.933 174.600 0.041 0.000 1.038 37 S CA 2.390 60.605 58.200 0.024 0.000 1.051 37 S CB -0.454 62.749 63.200 0.005 0.000 0.944 37 S HN 0.624 nan 8.310 nan 0.000 0.433 38 S N 0.708 116.433 115.700 0.040 0.000 2.368 38 S HA -0.202 4.270 4.470 0.003 0.000 0.225 38 S C 2.040 176.676 174.600 0.059 0.000 1.030 38 S CA 1.425 59.649 58.200 0.040 0.000 0.999 38 S CB -1.203 62.017 63.200 0.033 0.000 0.844 38 S HN 0.771 nan 8.310 nan 0.000 0.459 39 H N 2.191 121.270 119.070 0.015 0.000 2.353 39 H HA 0.097 4.655 4.556 0.003 0.000 0.300 39 H C 2.185 177.536 175.328 0.039 0.000 1.090 39 H CA 1.742 57.807 56.048 0.029 0.000 1.327 39 H CB -0.614 29.168 29.762 0.033 0.000 1.383 39 H HN 0.537 nan 8.280 nan 0.000 0.508 40 A N 0.339 123.263 122.820 0.173 0.000 2.167 40 A HA 0.152 4.474 4.320 0.003 0.000 0.214 40 A C 1.721 179.343 177.584 0.064 0.000 1.151 40 A CA 1.519 53.638 52.037 0.137 0.000 0.735 40 A CB -0.756 18.327 19.000 0.138 0.000 0.802 40 A HN 0.719 nan 8.150 nan 0.000 0.467 41 R N -0.815 119.704 120.500 0.032 0.000 3.333 41 R HA -0.173 4.169 4.340 0.003 0.000 0.256 41 R C -0.224 176.104 176.300 0.047 0.000 1.010 41 R CA 1.615 57.730 56.100 0.024 0.000 0.680 41 R CB -3.200 27.104 30.300 0.008 0.000 1.102 41 R HN 0.684 nan 8.270 nan 0.000 0.440 42 I N 0.309 120.907 120.570 0.047 0.000 2.498 42 I HA 0.577 4.749 4.170 0.003 0.000 0.290 42 I C 1.401 177.523 176.117 0.009 0.000 1.032 42 I CA -0.886 60.436 61.300 0.036 0.000 1.073 42 I CB 2.411 40.443 38.000 0.053 0.000 1.251 42 I HN 0.503 nan 8.210 nan 0.000 0.426 43 G N 3.676 112.472 108.800 -0.008 0.000 2.474 43 G HA2 -0.009 3.953 3.960 0.003 0.000 0.233 43 G HA3 -0.009 3.953 3.960 0.003 0.000 0.233 43 G C 0.552 175.442 174.900 -0.018 0.000 1.278 43 G CA -0.095 44.997 45.100 -0.014 0.000 0.861 43 G HN 0.837 nan 8.290 nan 0.000 0.567 44 E N 0.327 120.518 120.200 -0.015 0.000 2.077 44 E HA -0.158 4.193 4.350 0.003 0.000 0.193 44 E C 2.126 178.713 176.600 -0.022 0.000 0.989 44 E CA 1.294 57.684 56.400 -0.016 0.000 0.800 44 E CB 0.086 29.778 29.700 -0.014 0.000 0.746 44 E HN 0.815 nan 8.360 nan 0.000 0.452 45 E N 1.131 121.316 120.200 -0.026 0.000 2.077 45 E HA -0.236 4.116 4.350 0.003 0.000 0.193 45 E C 2.070 178.647 176.600 -0.040 0.000 0.989 45 E CA 1.068 57.450 56.400 -0.030 0.000 0.800 45 E CB 0.096 29.778 29.700 -0.031 0.000 0.746 45 E HN 0.014 nan 8.360 nan 0.000 0.452 46 K N -0.049 120.321 120.400 -0.049 0.000 2.057 46 K HA -0.134 4.188 4.320 0.003 0.000 0.207 46 K C 2.049 178.615 176.600 -0.058 0.000 1.049 46 K CA 1.055 57.300 56.287 -0.070 0.000 0.931 46 K CB -0.149 32.292 32.500 -0.098 0.000 0.714 46 K HN 0.145 nan 8.250 nan 0.000 0.440 47 A N 1.580 124.376 122.820 -0.039 0.000 1.908 47 A HA -0.206 4.116 4.320 0.003 0.000 0.218 47 A C 2.149 179.717 177.584 -0.028 0.000 1.181 47 A CA 1.631 53.652 52.037 -0.026 0.000 0.627 47 A CB -0.588 18.403 19.000 -0.015 0.000 0.818 47 A HN 0.368 nan 8.150 nan 0.000 0.445 48 R N -0.379 120.105 120.500 -0.028 0.000 2.081 48 R HA -0.162 4.180 4.340 0.003 0.000 0.235 48 R C 1.846 178.133 176.300 -0.021 0.000 1.131 48 R CA 1.689 57.774 56.100 -0.025 0.000 0.960 48 R CB -0.328 29.957 30.300 -0.023 0.000 0.856 48 R HN 0.541 nan 8.270 nan 0.000 0.436 49 N N 0.836 119.520 118.700 -0.027 0.000 2.069 49 N HA -0.180 4.562 4.740 0.003 0.000 0.191 49 N C 1.889 177.398 175.510 -0.001 0.000 1.031 49 N CA 1.597 54.632 53.050 -0.025 0.000 0.852 49 N CB -0.319 38.138 38.487 -0.049 0.000 1.018 49 N HN 0.277 nan 8.380 nan 0.000 0.423 50 I N 0.981 121.545 120.570 -0.010 0.000 2.163 50 I HA -0.247 3.925 4.170 0.003 0.000 0.243 50 I C 2.095 178.228 176.117 0.027 0.000 1.085 50 I CA 0.899 62.212 61.300 0.021 0.000 1.347 50 I CB -0.291 37.706 38.000 -0.004 0.000 1.044 50 I HN 0.050 nan 8.210 nan 0.000 0.408 51 L N 0.322 121.539 121.223 -0.011 0.000 2.083 51 L HA -0.219 4.123 4.340 0.003 0.000 0.209 51 L C 2.550 179.409 176.870 -0.018 0.000 1.083 51 L CA 1.450 56.270 54.840 -0.034 0.000 0.752 51 L CB -0.567 41.464 42.059 -0.047 0.000 0.899 51 L HN 0.180 nan 8.230 nan 0.000 0.433 52 K N -0.921 119.484 120.400 0.008 0.000 2.032 52 K HA -0.243 4.079 4.320 0.003 0.000 0.209 52 K C 2.171 178.808 176.600 0.062 0.000 1.048 52 K CA 1.716 58.017 56.287 0.023 0.000 0.927 52 K CB -0.371 32.144 32.500 0.025 0.000 0.712 52 K HN 0.160 nan 8.250 nan 0.000 0.441 53 Y N 1.768 122.032 120.300 -0.060 0.000 2.200 53 Y HA -0.106 4.446 4.550 0.003 0.000 0.290 53 Y C 1.738 177.596 175.900 -0.070 0.000 1.137 53 Y CA 1.090 59.153 58.100 -0.063 0.000 1.163 53 Y CB -0.270 38.147 38.460 -0.073 0.000 0.988 53 Y HN -0.067 nan 8.280 nan 0.000 0.518 54 L N -0.910 120.222 121.223 -0.152 0.000 2.131 54 L HA -0.215 4.127 4.340 0.003 0.000 0.210 54 L C 2.771 179.532 176.870 -0.182 0.000 1.092 54 L CA 1.635 56.332 54.840 -0.238 0.000 0.759 54 L CB -0.817 41.150 42.059 -0.152 0.000 0.903 54 L HN 0.234 nan 8.230 nan 0.000 0.435 55 S N -0.268 115.366 115.700 -0.110 0.000 2.383 55 S HA -0.189 4.283 4.470 0.003 0.000 0.227 55 S C 1.608 176.157 174.600 -0.085 0.000 1.026 55 S CA 1.430 59.585 58.200 -0.075 0.000 0.981 55 S CB -0.190 62.986 63.200 -0.040 0.000 0.818 55 S HN 0.397 nan 8.310 nan 0.000 0.472 56 D N 1.342 121.680 120.400 -0.104 0.000 2.178 56 D HA -0.028 4.614 4.640 0.003 0.000 0.201 56 D C 1.576 177.788 176.300 -0.147 0.000 0.980 56 D CA 0.917 54.861 54.000 -0.092 0.000 0.842 56 D CB -0.276 40.499 40.800 -0.041 0.000 0.948 56 D HN 0.434 nan 8.370 nan 0.000 0.472 57 L N -0.176 120.890 121.223 -0.262 0.000 2.591 57 L HA 0.198 4.540 4.340 0.003 0.000 0.228 57 L C 0.340 177.122 176.870 -0.147 0.000 1.133 57 L CA 0.033 54.723 54.840 -0.250 0.000 0.880 57 L CB -0.041 41.770 42.059 -0.412 0.000 1.033 57 L HN -0.060 nan 8.230 nan 0.000 0.450 58 R N -1.978 118.459 120.500 -0.105 0.000 3.776 58 R HA -0.152 4.190 4.340 0.003 0.000 0.312 58 R C 0.880 177.158 176.300 -0.036 0.000 1.181 58 R CA 0.354 56.425 56.100 -0.048 0.000 0.836 58 R CB -2.425 27.862 30.300 -0.021 0.000 1.324 58 R HN 0.187 nan 8.270 nan 0.000 0.501 59 V N -0.119 119.756 119.914 -0.064 0.000 2.685 59 V HA 0.018 4.140 4.120 0.003 0.000 0.244 59 V C 1.149 177.268 176.094 0.041 0.000 1.054 59 V CA 1.477 63.763 62.300 -0.023 0.000 1.076 59 V CB 0.841 32.614 31.823 -0.083 0.000 0.725 59 V HN 0.311 nan 8.190 nan 0.000 0.467 60 V N -1.706 118.193 119.914 -0.025 0.000 3.074 60 V HA 0.629 4.751 4.120 0.003 0.000 0.314 60 V C -0.848 175.231 176.094 -0.025 0.000 1.117 60 V CA -0.766 61.504 62.300 -0.049 0.000 1.014 60 V CB 2.007 33.748 31.823 -0.136 0.000 1.057 60 V HN 0.281 nan 8.190 nan 0.000 0.438 61 Q N 2.275 122.067 119.800 -0.013 0.000 2.322 61 Q HA 0.475 4.817 4.340 0.003 0.000 0.265 61 Q C -1.315 174.742 176.000 0.094 0.000 0.985 61 Q CA -0.640 55.193 55.803 0.051 0.000 0.849 61 Q CB 1.558 30.361 28.738 0.109 0.000 1.274 61 Q HN 0.908 nan 8.270 nan 0.000 0.449 62 N N 3.466 122.197 118.700 0.052 0.000 2.430 62 N HA 0.467 5.209 4.740 0.003 0.000 0.292 62 N C -0.899 174.591 175.510 -0.033 0.000 1.051 62 N CA -0.299 52.767 53.050 0.027 0.000 0.917 62 N CB 1.482 39.957 38.487 -0.020 0.000 1.164 62 N HN 0.490 nan 8.380 nan 0.000 0.484 63 R N 0.787 121.200 120.500 -0.145 0.000 2.854 63 R HA 0.384 4.726 4.340 0.003 0.000 0.271 63 R C 0.238 176.353 176.300 -0.309 0.000 0.994 63 R CA -0.588 55.320 56.100 -0.321 0.000 0.945 63 R CB 1.859 31.747 30.300 -0.686 0.000 1.194 63 R HN 0.492 nan 8.270 nan 0.000 0.476 64 Q N 0.487 120.131 119.800 -0.262 0.000 2.126 64 Q HA 0.053 4.395 4.340 0.003 0.000 0.233 64 Q C 1.149 177.040 176.000 -0.182 0.000 0.788 64 Q CA -0.063 55.623 55.803 -0.194 0.000 0.968 64 Q CB 1.034 29.703 28.738 -0.114 0.000 1.163 64 Q HN 0.532 nan 8.270 nan 0.000 0.471 65 K N 1.478 121.750 120.400 -0.213 0.000 2.001 65 K HA -0.223 4.099 4.320 0.003 0.000 0.223 65 K C 0.922 177.457 176.600 -0.108 0.000 1.055 65 K CA 2.191 58.387 56.287 -0.152 0.000 0.965 65 K CB 0.224 32.623 32.500 -0.167 0.000 0.730 65 K HN 0.044 nan 8.250 nan 0.000 0.449 66 D N -1.688 118.630 120.400 -0.136 0.000 2.277 66 D HA 0.049 4.691 4.640 0.003 0.000 0.209 66 D C -0.000 176.380 176.300 0.134 0.000 0.970 66 D CA 0.669 54.678 54.000 0.015 0.000 0.874 66 D CB 0.459 41.321 40.800 0.104 0.000 0.982 66 D HN 0.309 nan 8.370 nan 0.000 0.504 67 Y N -1.743 118.522 120.300 -0.059 0.000 2.713 67 Y HA 0.402 4.954 4.550 0.003 0.000 0.335 67 Y C -0.951 174.907 175.900 -0.071 0.000 1.222 67 Y CA -1.294 56.774 58.100 -0.055 0.000 1.061 67 Y CB 0.573 39.005 38.460 -0.046 0.000 1.314 67 Y HN -0.400 nan 8.280 nan 0.000 0.453 68 E N 1.300 121.550 120.200 0.083 0.000 2.029 68 E HA 0.446 4.798 4.350 0.003 0.000 0.276 68 E C -0.325 176.305 176.600 0.049 0.000 1.163 68 E CA 0.105 56.502 56.400 -0.005 0.000 0.909 68 E CB 0.479 30.192 29.700 0.021 0.000 1.046 68 E HN 0.837 nan 8.360 nan 0.000 0.406 69 G N 1.387 110.120 108.800 -0.112 0.000 2.642 69 G HA2 0.549 4.511 3.960 0.003 0.000 0.293 69 G HA3 0.549 4.511 3.960 0.003 0.000 0.293 69 G C -0.957 173.995 174.900 0.086 0.000 1.341 69 G CA -0.417 44.700 45.100 0.028 0.000 0.916 69 G HN 0.321 nan 8.290 nan 0.000 0.474 70 S N -1.031 114.722 115.700 0.089 0.000 2.549 70 S HA 0.844 5.316 4.470 0.003 0.000 0.280 70 S C -0.590 173.887 174.600 -0.206 0.000 1.109 70 S CA -0.612 57.590 58.200 0.002 0.000 0.905 70 S CB 2.184 65.321 63.200 -0.105 0.000 1.081 70 S HN 0.798 nan 8.310 nan 0.000 0.477 71 T N 0.817 115.166 114.554 -0.343 0.000 2.841 71 T HA 0.703 5.055 4.350 0.003 0.000 0.296 71 T C -1.404 173.068 174.700 -0.380 0.000 1.166 71 T CA -0.557 61.236 62.100 -0.511 0.000 1.007 71 T CB 0.320 68.710 68.868 -0.797 0.000 1.253 71 T HN 0.288 nan 8.240 nan 0.000 0.511 72 F N 2.370 122.219 119.950 -0.168 0.000 2.418 72 F HA 0.381 4.910 4.527 0.003 0.000 0.341 72 F C 1.712 177.477 175.800 -0.059 0.000 1.120 72 F CA -0.288 57.660 58.000 -0.087 0.000 1.232 72 F CB 0.771 39.751 39.000 -0.034 0.000 1.175 72 F HN 0.578 nan 8.300 nan 0.000 0.569 73 T N -0.420 114.256 114.554 0.204 0.000 2.824 73 T HA 0.155 4.507 4.350 0.003 0.000 0.277 73 T C 0.908 175.729 174.700 0.202 0.000 0.975 73 T CA -0.437 61.761 62.100 0.164 0.000 0.966 73 T CB 0.427 69.365 68.868 0.116 0.000 1.054 73 T HN 0.490 nan 8.240 nan 0.000 0.533 74 F N 0.463 120.457 119.950 0.074 0.000 2.095 74 F HA 0.004 4.533 4.527 0.003 0.000 0.298 74 F C 2.013 177.815 175.800 0.004 0.000 1.104 74 F CA 1.040 59.077 58.000 0.061 0.000 1.232 74 F CB -0.693 38.350 39.000 0.073 0.000 0.987 74 F HN 0.547 nan 8.300 nan 0.000 0.475 75 I N 0.328 120.797 120.570 -0.169 0.000 2.208 75 I HA -0.284 3.888 4.170 0.003 0.000 0.245 75 I C 2.727 178.671 176.117 -0.289 0.000 1.097 75 I CA 1.583 62.693 61.300 -0.318 0.000 1.363 75 I CB -1.301 36.643 38.000 -0.093 0.000 1.051 75 I HN 0.351 nan 8.210 nan 0.000 0.413 76 G N 0.684 109.426 108.800 -0.097 0.000 2.402 76 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 76 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 76 G C 1.616 176.415 174.900 -0.168 0.000 1.162 76 G CA 0.435 45.548 45.100 0.023 0.000 0.777 76 G HN 0.253 nan 8.290 nan 0.000 0.539 77 L N 1.144 122.180 121.223 -0.311 0.000 2.093 77 L HA 0.060 4.402 4.340 0.003 0.000 0.208 77 L C 2.859 179.506 176.870 -0.372 0.000 1.085 77 L CA 2.145 56.634 54.840 -0.584 0.000 0.755 77 L CB -0.599 41.308 42.059 -0.253 0.000 0.904 77 L HN 0.158 nan 8.230 nan 0.000 0.435 78 S N -0.452 114.946 115.700 -0.503 0.000 2.356 78 S HA -0.167 4.305 4.470 0.003 0.000 0.223 78 S C 1.830 176.063 174.600 -0.612 0.000 1.032 78 S CA 1.517 59.241 58.200 -0.793 0.000 1.005 78 S CB -0.567 61.714 63.200 -1.533 0.000 0.867 78 S HN 0.447 nan 8.310 nan 0.000 0.449 79 L N 0.656 121.633 121.223 -0.411 0.000 2.012 79 L HA -0.120 4.222 4.340 0.003 0.000 0.210 79 L C 2.107 179.048 176.870 0.117 0.000 1.073 79 L CA 1.793 56.580 54.840 -0.089 0.000 0.748 79 L CB -0.767 41.291 42.059 -0.002 0.000 0.891 79 L HN 0.374 nan 8.230 nan 0.000 0.431 80 Y N -0.466 119.803 120.300 -0.052 0.000 2.181 80 Y HA -0.229 4.322 4.550 0.003 0.000 0.288 80 Y C 2.573 178.372 175.900 -0.168 0.000 1.146 80 Y CA 1.843 59.921 58.100 -0.038 0.000 1.164 80 Y CB -0.439 37.878 38.460 -0.238 0.000 0.982 80 Y HN 0.253 nan 8.280 nan 0.000 0.515 81 S N 0.399 115.945 115.700 -0.257 0.000 2.368 81 S HA -0.175 4.297 4.470 0.003 0.000 0.224 81 S C 1.894 176.392 174.600 -0.170 0.000 1.029 81 S CA 1.267 59.310 58.200 -0.262 0.000 0.988 81 S CB -0.786 62.418 63.200 0.006 0.000 0.838 81 S HN 0.475 nan 8.310 nan 0.000 0.462 82 L N 1.869 123.102 121.223 0.017 0.000 2.012 82 L HA -0.168 4.174 4.340 0.003 0.000 0.210 82 L C 2.137 178.969 176.870 -0.063 0.000 1.073 82 L CA 2.175 57.047 54.840 0.053 0.000 0.748 82 L CB -1.020 41.108 42.059 0.115 0.000 0.891 82 L HN 0.358 nan 8.230 nan 0.000 0.431 83 H N -0.243 118.705 119.070 -0.205 0.000 2.352 83 H HA -0.135 4.423 4.556 0.003 0.000 0.299 83 H C 2.347 177.358 175.328 -0.528 0.000 1.097 83 H CA 2.154 57.930 56.048 -0.453 0.000 1.311 83 H CB 0.004 29.035 29.762 -1.218 0.000 1.377 83 H HN 0.320 nan 8.280 nan 0.000 0.504 84 R N -0.347 119.738 120.500 -0.692 0.000 2.081 84 R HA -0.092 4.250 4.340 0.003 0.000 0.235 84 R C 2.547 178.573 176.300 -0.457 0.000 1.131 84 R CA 1.482 57.187 56.100 -0.659 0.000 0.960 84 R CB -0.305 29.575 30.300 -0.700 0.000 0.856 84 R HN 0.350 nan 8.270 nan 0.000 0.436 85 L N 0.138 121.155 121.223 -0.344 0.000 2.056 85 L HA -0.153 4.189 4.340 0.003 0.000 0.207 85 L C 2.401 179.144 176.870 -0.213 0.000 1.078 85 L CA 0.914 55.614 54.840 -0.232 0.000 0.749 85 L CB -0.369 41.596 42.059 -0.156 0.000 0.901 85 L HN 0.018 nan 8.230 nan 0.000 0.433 86 V N -0.501 119.267 119.914 -0.243 0.000 2.307 86 V HA -0.216 3.906 4.120 0.003 0.000 0.245 86 V C 2.653 178.596 176.094 -0.252 0.000 1.045 86 V CA 1.475 63.645 62.300 -0.217 0.000 1.024 86 V CB -0.598 31.110 31.823 -0.191 0.000 0.651 86 V HN 0.397 nan 8.190 nan 0.000 0.449 87 R N 0.825 121.086 120.500 -0.398 0.000 2.148 87 R HA -0.069 4.273 4.340 0.003 0.000 0.227 87 R C 2.415 178.560 176.300 -0.259 0.000 1.103 87 R CA 1.552 57.422 56.100 -0.383 0.000 0.983 87 R CB -0.828 29.125 30.300 -0.578 0.000 0.874 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 S N -0.994 114.561 115.700 -0.242 0.000 2.603 88 S HA 0.085 4.557 4.470 0.003 0.000 0.220 88 S C 1.321 175.849 174.600 -0.120 0.000 0.967 88 S CA 0.567 58.667 58.200 -0.168 0.000 0.920 88 S CB 0.279 63.379 63.200 -0.166 0.000 0.773 88 S HN 0.453 nan 8.310 nan 0.000 0.529 89 G N 1.256 109.978 108.800 -0.129 0.000 2.148 89 G HA2 -0.304 3.658 3.960 0.003 0.000 0.254 89 G HA3 -0.304 3.658 3.960 0.003 0.000 0.254 89 G C 0.668 175.516 174.900 -0.087 0.000 0.981 89 G CA 0.604 45.640 45.100 -0.107 0.000 0.670 89 G HN 0.567 nan 8.290 nan 0.000 0.528 90 K N -1.064 119.309 120.400 -0.045 0.000 2.314 90 K HA 0.422 4.744 4.320 0.003 0.000 0.198 90 K C 0.681 177.310 176.600 0.049 0.000 1.045 90 K CA 0.797 57.131 56.287 0.078 0.000 0.988 90 K CB 0.708 33.305 32.500 0.161 0.000 0.783 90 K HN 0.295 nan 8.250 nan 0.000 0.484 91 V N 1.024 120.914 119.914 -0.040 0.000 2.709 91 V HA 0.116 4.238 4.120 0.003 0.000 0.308 91 V C -0.221 175.825 176.094 -0.081 0.000 1.062 91 V CA -0.669 61.597 62.300 -0.058 0.000 0.901 91 V CB 1.993 33.776 31.823 -0.066 0.000 1.003 91 V HN 0.078 nan 8.190 nan 0.000 0.425 92 D N 2.398 122.766 120.400 -0.055 0.000 2.431 92 D HA 0.320 4.962 4.640 0.003 0.000 0.235 92 D C 0.482 176.762 176.300 -0.034 0.000 0.980 92 D CA 0.874 54.856 54.000 -0.030 0.000 0.912 92 D CB 1.364 42.182 40.800 0.030 0.000 1.056 92 D HN 0.618 nan 8.370 nan 0.000 0.494 93 A N 0.869 123.693 122.820 0.007 0.000 2.427 93 A HA 0.484 4.806 4.320 0.003 0.000 0.298 93 A C -0.944 176.639 177.584 -0.002 0.000 1.036 93 A CA -0.544 51.485 52.037 -0.014 0.000 0.701 93 A CB 1.640 20.665 19.000 0.041 0.000 1.250 93 A HN 0.046 nan 8.150 nan 0.000 0.412 94 I N 2.310 122.846 120.570 -0.057 0.000 2.634 94 I HA 0.528 4.700 4.170 0.003 0.000 0.284 94 I C 0.917 177.080 176.117 0.076 0.000 1.124 94 I CA 1.107 62.407 61.300 0.000 0.000 1.417 94 I CB 1.227 39.179 38.000 -0.080 0.000 1.396 94 I HN 0.748 nan 8.210 nan 0.000 0.571 95 G N 5.691 114.588 108.800 0.162 0.000 3.135 95 G HA2 0.400 4.362 3.960 0.003 0.000 0.159 95 G HA3 0.400 4.362 3.960 0.003 0.000 0.159 95 G C -0.779 174.286 174.900 0.275 0.000 1.244 95 G CA -0.781 44.424 45.100 0.175 0.000 0.965 95 G HN 0.537 nan 8.290 nan 0.000 0.599 96 K N -0.264 120.253 120.400 0.195 0.000 2.295 96 K HA 0.283 4.605 4.320 0.003 0.000 0.270 96 K C -0.371 176.282 176.600 0.089 0.000 1.011 96 K CA -0.471 55.909 56.287 0.155 0.000 0.953 96 K CB 1.385 33.928 32.500 0.071 0.000 0.956 96 K HN 0.233 nan 8.250 nan 0.000 0.477 97 L N 3.477 124.629 121.223 -0.118 0.000 2.513 97 L HA -0.025 4.317 4.340 0.003 0.000 0.272 97 L C 0.987 177.690 176.870 -0.279 0.000 1.187 97 L CA 0.814 55.298 54.840 -0.592 0.000 0.895 97 L CB 0.494 42.200 42.059 -0.589 0.000 1.147 97 L HN 0.792 nan 8.230 nan 0.000 0.483 98 M N 3.489 122.932 119.600 -0.261 0.000 2.325 98 M HA 0.312 4.794 4.480 0.003 0.000 0.265 98 M C 0.591 176.825 176.300 -0.111 0.000 1.094 98 M CA 1.026 56.254 55.300 -0.120 0.000 1.161 98 M CB 0.245 32.806 32.600 -0.065 0.000 1.358 98 M HN 0.751 nan 8.290 nan 0.000 0.446 99 G N 0.421 109.132 108.800 -0.147 0.000 2.411 99 G HA2 0.350 4.312 3.960 0.003 0.000 0.295 99 G HA3 0.350 4.312 3.960 0.003 0.000 0.295 99 G C -2.120 172.730 174.900 -0.083 0.000 1.542 99 G CA -0.660 44.384 45.100 -0.094 0.000 0.814 99 G HN 0.263 nan 8.290 nan 0.000 0.557 100 E N -0.355 119.816 120.200 -0.049 0.000 2.308 100 E HA 0.686 5.038 4.350 0.003 0.000 0.275 100 E C 0.087 176.671 176.600 -0.026 0.000 0.890 100 E CA -0.483 55.909 56.400 -0.013 0.000 0.754 100 E CB 2.069 31.780 29.700 0.017 0.000 1.207 100 E HN 0.960 nan 8.360 nan 0.000 0.426 101 G N 0.877 109.655 108.800 -0.037 0.000 3.166 101 G HA2 0.478 4.440 3.960 0.003 0.000 0.267 101 G HA3 0.478 4.440 3.960 0.003 0.000 0.267 101 G C 0.269 175.120 174.900 -0.081 0.000 1.256 101 G CA 0.189 45.254 45.100 -0.059 0.000 0.859 101 G HN 0.497 nan 8.290 nan 0.000 0.590 102 K N -0.639 119.711 120.400 -0.084 0.000 2.365 102 K HA 0.170 4.492 4.320 0.003 0.000 0.199 102 K C 1.758 178.289 176.600 -0.114 0.000 1.045 102 K CA 2.105 58.334 56.287 -0.098 0.000 0.962 102 K CB -0.441 32.012 32.500 -0.079 0.000 0.759 102 K HN 0.623 nan 8.250 nan 0.000 0.469 103 E N -0.434 119.716 120.200 -0.082 0.000 2.372 103 E HA 0.077 4.429 4.350 0.003 0.000 0.201 103 E C 0.345 176.921 176.600 -0.039 0.000 0.938 103 E CA 0.565 56.941 56.400 -0.041 0.000 0.944 103 E CB 0.767 30.499 29.700 0.053 0.000 0.937 103 E HN 0.547 nan 8.360 nan 0.000 0.495 104 S N -0.490 115.179 115.700 -0.051 0.000 2.615 104 S HA 0.748 5.220 4.470 0.003 0.000 0.269 104 S C -1.395 173.271 174.600 0.110 0.000 1.161 104 S CA -0.865 57.350 58.200 0.024 0.000 0.817 104 S CB 1.887 65.073 63.200 -0.023 0.000 1.131 104 S HN 0.056 nan 8.310 nan 0.000 0.467 105 A N 0.954 123.994 122.820 0.367 0.000 2.343 105 A HA 0.781 5.103 4.320 0.003 0.000 0.308 105 A C -1.037 176.776 177.584 0.382 0.000 1.092 105 A CA -0.763 51.511 52.037 0.394 0.000 0.751 105 A CB 1.430 20.852 19.000 0.703 0.000 1.203 105 A HN 1.144 nan 8.150 nan 0.000 0.452 106 V N 2.871 122.861 119.914 0.127 0.000 2.384 106 V HA 0.515 4.637 4.120 0.003 0.000 0.287 106 V C -0.905 175.188 176.094 -0.001 0.000 1.020 106 V CA -0.171 62.184 62.300 0.093 0.000 0.850 106 V CB 0.795 32.626 31.823 0.012 0.000 0.987 106 V HN 0.754 nan 8.190 nan 0.000 0.436 107 F N 2.601 122.588 119.950 0.061 0.000 2.522 107 F HA 0.486 5.015 4.527 0.003 0.000 0.324 107 F C 0.856 176.681 175.800 0.041 0.000 1.077 107 F CA -0.757 57.297 58.000 0.090 0.000 0.944 107 F CB 1.580 40.686 39.000 0.177 0.000 1.175 107 F HN 0.407 nan 8.300 nan 0.000 0.468 108 N N 1.727 120.554 118.700 0.213 0.000 2.508 108 N HA 0.365 5.107 4.740 0.003 0.000 0.264 108 N C -0.812 174.810 175.510 0.187 0.000 1.216 108 N CA 0.181 53.326 53.050 0.158 0.000 0.943 108 N CB 1.229 39.787 38.487 0.119 0.000 1.113 108 N HN 0.724 nan 8.380 nan 0.000 0.447 109 C N 0.061 119.448 119.300 0.144 0.000 3.318 109 C HA 0.577 5.039 4.460 0.003 0.000 0.322 109 C C -1.116 173.970 174.990 0.159 0.000 1.398 109 C CA -1.218 57.882 59.018 0.135 0.000 1.339 109 C CB 0.515 28.305 27.740 0.083 0.000 1.668 109 C HN 0.715 nan 8.230 nan 0.000 0.462 110 Y N 1.212 121.529 120.300 0.029 0.000 2.393 110 Y HA 0.689 5.241 4.550 0.003 0.000 0.341 110 Y C 0.014 175.918 175.900 0.007 0.000 0.988 110 Y CA 0.061 58.172 58.100 0.019 0.000 1.078 110 Y CB 1.802 40.266 38.460 0.005 0.000 1.203 110 Y HN 1.092 nan 8.280 nan 0.000 0.453 111 S N 4.231 119.398 115.700 -0.889 0.000 2.532 111 S HA 0.321 4.793 4.470 0.003 0.000 0.299 111 S C 0.248 174.326 174.600 -0.869 0.000 1.105 111 S CA -0.585 57.264 58.200 -0.586 0.000 1.018 111 S CB 1.140 64.200 63.200 -0.233 0.000 1.021 111 S HN 0.907 nan 8.310 nan 0.000 0.483 112 E N 3.122 123.060 120.200 -0.437 0.000 2.110 112 E HA -0.170 4.182 4.350 0.003 0.000 0.193 112 E C 1.593 177.983 176.600 -0.349 0.000 0.988 112 E CA 1.007 57.257 56.400 -0.249 0.000 0.804 112 E CB 0.003 29.649 29.700 -0.091 0.000 0.745 112 E HN 0.675 nan 8.360 nan 0.000 0.458 113 K N 0.051 120.141 120.400 -0.516 0.000 2.062 113 K HA -0.083 4.239 4.320 0.003 0.000 0.205 113 K C 1.234 177.328 176.600 -0.844 0.000 1.051 113 K CA 1.084 56.914 56.287 -0.762 0.000 0.941 113 K CB 0.114 31.910 32.500 -1.173 0.000 0.719 113 K HN 0.036 nan 8.250 nan 0.000 0.440 114 F N -0.126 119.554 119.950 -0.450 0.000 2.704 114 F HA 0.320 4.849 4.527 0.003 0.000 0.304 114 F C 1.109 176.645 175.800 -0.439 0.000 1.094 114 F CA 0.308 57.934 58.000 -0.624 0.000 1.275 114 F CB 0.659 39.004 39.000 -1.092 0.000 1.073 114 F HN 0.248 nan 8.300 nan 0.000 0.586 115 G N 0.746 109.347 108.800 -0.331 0.000 2.615 115 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 115 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 115 G C -0.639 174.122 174.900 -0.231 0.000 1.339 115 G CA -0.677 44.283 45.100 -0.233 0.000 0.884 115 G HN 0.225 nan 8.290 nan 0.000 0.559 116 E N -0.234 120.028 120.200 0.103 0.000 2.217 116 E HA 0.531 4.883 4.350 0.003 0.000 0.279 116 E C 0.442 177.111 176.600 0.114 0.000 1.068 116 E CA 0.056 56.570 56.400 0.190 0.000 0.882 116 E CB -0.118 29.730 29.700 0.246 0.000 1.039 116 E HN 0.778 nan 8.360 nan 0.000 0.418 117 C N 3.122 122.484 119.300 0.103 0.000 3.017 117 C HA 0.780 5.242 4.460 0.003 0.000 0.380 117 C C -0.386 174.656 174.990 0.087 0.000 1.583 117 C CA -0.768 58.323 59.018 0.122 0.000 1.616 117 C CB 1.038 28.865 27.740 0.145 0.000 2.145 117 C HN 0.683 nan 8.230 nan 0.000 0.466 118 V N -0.490 119.463 119.914 0.064 0.000 2.769 118 V HA 0.874 4.996 4.120 0.003 0.000 0.312 118 V C -0.825 175.266 176.094 -0.004 0.000 1.061 118 V CA -0.498 61.825 62.300 0.038 0.000 0.931 118 V CB 1.404 33.238 31.823 0.019 0.000 1.010 118 V HN 0.751 nan 8.190 nan 0.000 0.433 119 V N 3.442 123.328 119.914 -0.046 0.000 2.448 119 V HA 0.631 4.753 4.120 0.003 0.000 0.295 119 V C -0.254 175.649 176.094 -0.318 0.000 1.025 119 V CA -0.541 61.622 62.300 -0.229 0.000 0.859 119 V CB 1.467 33.070 31.823 -0.366 0.000 0.988 119 V HN 1.157 nan 8.190 nan 0.000 0.431 120 K N 6.157 126.381 120.400 -0.294 0.000 2.265 120 K HA 0.535 4.857 4.320 0.003 0.000 0.267 120 K C -1.616 174.830 176.600 -0.258 0.000 0.994 120 K CA -0.498 55.663 56.287 -0.209 0.000 0.860 120 K CB 0.960 33.382 32.500 -0.130 0.000 1.099 120 K HN 0.558 nan 8.250 nan 0.000 0.448 121 F N 3.363 123.417 119.950 0.172 0.000 2.404 121 F HA 0.252 4.781 4.527 0.003 0.000 0.354 121 F C 0.162 176.154 175.800 0.319 0.000 1.122 121 F CA -0.609 57.548 58.000 0.262 0.000 1.080 121 F CB 0.875 40.012 39.000 0.227 0.000 1.131 121 F HN 0.540 nan 8.300 nan 0.000 0.471 122 H N 2.790 122.183 119.070 0.539 0.000 2.690 122 H HA 0.224 4.782 4.556 0.003 0.000 0.314 122 H C 0.854 176.453 175.328 0.452 0.000 1.069 122 H CA 0.096 56.389 56.048 0.408 0.000 1.436 122 H CB 1.218 31.171 29.762 0.319 0.000 1.462 122 H HN 0.588 nan 8.280 nan 0.000 0.511 123 K N 2.123 122.663 120.400 0.232 0.000 2.242 123 K HA 0.076 4.398 4.320 0.003 0.000 0.200 123 K C 0.104 176.739 176.600 0.058 0.000 1.050 123 K CA 0.605 56.844 56.287 -0.080 0.000 0.981 123 K CB 0.706 32.911 32.500 -0.493 0.000 0.795 123 K HN 0.425 nan 8.250 nan 0.000 0.477 124 V N -2.527 117.430 119.914 0.071 0.000 3.040 124 V HA 0.693 4.815 4.120 0.003 0.000 0.312 124 V C 0.013 176.090 176.094 -0.028 0.000 1.115 124 V CA -1.167 61.121 62.300 -0.019 0.000 0.998 124 V CB 1.367 33.092 31.823 -0.165 0.000 1.042 124 V HN 0.105 nan 8.190 nan 0.000 0.433 125 G N 0.178 108.933 108.800 -0.076 0.000 2.539 125 G HA2 0.494 4.456 3.960 0.003 0.000 0.258 125 G HA3 0.494 4.456 3.960 0.003 0.000 0.258 125 G C -0.207 174.549 174.900 -0.240 0.000 1.202 125 G CA -0.313 44.744 45.100 -0.072 0.000 0.851 125 G HN 0.964 nan 8.290 nan 0.000 0.556 126 H N 0.799 119.877 119.070 0.013 0.000 2.624 126 H HA 0.189 4.747 4.556 0.003 0.000 0.233 126 H C 0.435 175.759 175.328 -0.006 0.000 1.376 126 H CA -0.268 55.784 56.048 0.007 0.000 1.137 126 H CB -0.034 29.736 29.762 0.014 0.000 1.867 126 H HN 0.463 nan 8.280 nan 0.000 0.547 132 V N 1.955 121.864 119.914 -0.010 0.000 2.444 132 V HA 0.826 4.948 4.120 0.003 0.000 0.294 132 V C 0.441 176.528 176.094 -0.012 0.000 1.022 132 V CA -0.764 61.531 62.300 -0.008 0.000 0.850 132 V CB 1.225 33.045 31.823 -0.005 0.000 0.992 132 V HN 1.167 nan 8.190 nan 0.000 0.426 133 K N 3.803 124.198 120.400 -0.009 0.000 2.273 133 K HA 0.531 4.853 4.320 0.003 0.000 0.287 133 K C 0.045 176.640 176.600 -0.009 0.000 1.089 133 K CA -0.337 55.944 56.287 -0.011 0.000 0.909 133 K CB 0.242 32.737 32.500 -0.008 0.000 1.123 133 K HN 0.840 nan 8.250 nan 0.000 0.473 144 S N 2.705 118.399 115.700 -0.010 0.000 2.345 144 S HA -0.157 4.315 4.470 0.003 0.000 0.220 144 S C 2.154 176.897 174.600 0.238 0.000 1.031 144 S CA 1.675 59.957 58.200 0.135 0.000 0.996 144 S CB -0.220 63.035 63.200 0.092 0.000 0.882 144 S HN 0.749 nan 8.310 nan 0.000 0.445 145 V N 0.732 120.791 119.914 0.242 0.000 2.490 145 V HA -0.076 4.046 4.120 0.003 0.000 0.250 145 V C 1.911 178.186 176.094 0.301 0.000 1.061 145 V CA 1.495 63.957 62.300 0.270 0.000 1.064 145 V CB -1.064 30.914 31.823 0.257 0.000 0.670 145 V HN 0.392 nan 8.190 nan 0.000 0.461 146 L N 0.622 122.090 121.223 0.409 0.000 2.072 146 L HA 0.086 4.428 4.340 0.003 0.000 0.205 146 L C 3.029 180.014 176.870 0.192 0.000 1.079 146 L CA 1.393 56.352 54.840 0.197 0.000 0.752 146 L CB -0.858 41.222 42.059 0.035 0.000 0.906 146 L HN 0.384 nan 8.230 nan 0.000 0.436 147 A N 0.419 123.400 122.820 0.268 0.000 1.933 147 A HA -0.170 4.152 4.320 0.003 0.000 0.218 147 A C 2.218 179.961 177.584 0.266 0.000 1.175 147 A CA 1.501 53.708 52.037 0.284 0.000 0.628 147 A CB -0.642 18.572 19.000 0.357 0.000 0.814 147 A HN 0.349 nan 8.150 nan 0.000 0.444 148 I N -1.151 119.589 120.570 0.282 0.000 2.252 148 I HA -0.231 3.941 4.170 0.003 0.000 0.245 148 I C 2.678 178.926 176.117 0.219 0.000 1.102 148 I CA 1.608 63.108 61.300 0.333 0.000 1.385 148 I CB -0.300 37.913 38.000 0.355 0.000 1.064 148 I HN 0.352 nan 8.210 nan 0.000 0.414 149 R N 0.706 121.287 120.500 0.135 0.000 2.105 149 R HA -0.161 4.181 4.340 0.003 0.000 0.239 149 R C 2.410 178.672 176.300 -0.064 0.000 1.135 149 R CA 1.807 57.923 56.100 0.027 0.000 0.967 149 R CB -0.089 30.237 30.300 0.045 0.000 0.861 149 R HN 0.214 nan 8.270 nan 0.000 0.442 150 S N 0.311 115.989 115.700 -0.036 0.000 2.359 150 S HA -0.164 4.308 4.470 0.003 0.000 0.224 150 S C 1.967 176.297 174.600 -0.450 0.000 1.035 150 S CA 1.275 59.399 58.200 -0.128 0.000 1.018 150 S CB -0.271 62.953 63.200 0.040 0.000 0.876 150 S HN 0.585 nan 8.310 nan 0.000 0.448 151 A N 1.644 124.152 122.820 -0.520 0.000 1.902 151 A HA -0.134 4.188 4.320 0.003 0.000 0.217 151 A C 2.099 179.372 177.584 -0.518 0.000 1.181 151 A CA 1.655 53.402 52.037 -0.484 0.000 0.623 151 A CB -0.558 18.541 19.000 0.165 0.000 0.818 151 A HN 0.438 nan 8.150 nan 0.000 0.443 152 R N -0.510 119.543 120.500 -0.746 0.000 2.075 152 R HA -0.176 4.166 4.340 0.003 0.000 0.232 152 R C 2.133 178.091 176.300 -0.570 0.000 1.126 152 R CA 1.760 57.106 56.100 -1.256 0.000 0.963 152 R CB -0.349 29.272 30.300 -1.133 0.000 0.858 152 R HN 0.580 nan 8.270 nan 0.000 0.435 153 N N 0.731 119.222 118.700 -0.348 0.000 2.120 153 N HA -0.221 4.521 4.740 0.003 0.000 0.188 153 N C 1.613 177.021 175.510 -0.170 0.000 1.024 153 N CA 1.791 54.714 53.050 -0.211 0.000 0.852 153 N CB -0.056 38.349 38.487 -0.136 0.000 1.003 153 N HN 0.350 nan 8.380 nan 0.000 0.424 154 E N -1.082 119.030 120.200 -0.148 0.000 2.058 154 E HA -0.228 4.124 4.350 0.003 0.000 0.194 154 E C 1.797 178.353 176.600 -0.073 0.000 0.997 154 E CA 1.028 57.403 56.400 -0.042 0.000 0.801 154 E CB -0.355 29.381 29.700 0.061 0.000 0.746 154 E HN 0.440 nan 8.360 nan 0.000 0.450 155 F N 1.376 121.185 119.950 -0.236 0.000 2.095 155 F HA -0.151 4.378 4.527 0.003 0.000 0.298 155 F C 2.278 177.939 175.800 -0.232 0.000 1.104 155 F CA 1.824 59.699 58.000 -0.209 0.000 1.232 155 F CB -0.087 38.789 39.000 -0.207 0.000 0.987 155 F HN -0.098 nan 8.300 nan 0.000 0.475 156 R N 0.041 120.400 120.500 -0.235 0.000 2.075 156 R HA -0.084 4.258 4.340 0.003 0.000 0.232 156 R C 2.494 178.580 176.300 -0.358 0.000 1.126 156 R CA 1.138 57.060 56.100 -0.297 0.000 0.963 156 R CB -0.844 29.347 30.300 -0.182 0.000 0.858 156 R HN 0.397 nan 8.270 nan 0.000 0.435 157 A N 1.292 123.909 122.820 -0.339 0.000 1.883 157 A HA -0.153 4.169 4.320 0.003 0.000 0.217 157 A C 2.169 179.364 177.584 -0.648 0.000 1.186 157 A CA 1.247 53.019 52.037 -0.441 0.000 0.624 157 A CB -0.610 18.164 19.000 -0.377 0.000 0.822 157 A HN 0.184 nan 8.150 nan 0.000 0.444 158 L N -0.806 120.025 121.223 -0.654 0.000 2.046 158 L HA -0.262 4.080 4.340 0.003 0.000 0.208 158 L C 2.947 179.492 176.870 -0.541 0.000 1.077 158 L CA 1.550 55.999 54.840 -0.651 0.000 0.747 158 L CB -0.596 41.175 42.059 -0.480 0.000 0.896 158 L HN 0.503 nan 8.230 nan 0.000 0.432 159 Q N 0.093 119.540 119.800 -0.587 0.000 2.061 159 Q HA -0.268 4.074 4.340 0.003 0.000 0.204 159 Q C 2.210 178.004 176.000 -0.343 0.000 0.984 159 Q CA 1.684 57.193 55.803 -0.490 0.000 0.846 159 Q CB -0.132 28.273 28.738 -0.555 0.000 0.902 159 Q HN 0.463 nan 8.270 nan 0.000 0.421 160 K N 0.285 120.479 120.400 -0.344 0.000 2.209 160 K HA -0.071 4.251 4.320 0.003 0.000 0.204 160 K C 1.579 178.027 176.600 -0.253 0.000 1.048 160 K CA 0.741 56.868 56.287 -0.267 0.000 0.940 160 K CB 0.100 32.443 32.500 -0.262 0.000 0.729 160 K HN 0.191 nan 8.250 nan 0.000 0.451 161 L N 1.106 122.126 121.223 -0.338 0.000 2.628 161 L HA 0.072 4.414 4.340 0.003 0.000 0.229 161 L C 0.156 176.918 176.870 -0.180 0.000 1.137 161 L CA -0.323 54.342 54.840 -0.293 0.000 0.909 161 L CB 0.079 41.810 42.059 -0.547 0.000 1.137 161 L HN 0.091 nan 8.230 nan 0.000 0.470 162 Q N 0.866 120.559 119.800 -0.177 0.000 2.330 162 Q HA 0.144 4.486 4.340 0.003 0.000 0.279 162 Q C 1.241 177.213 176.000 -0.047 0.000 1.024 162 Q CA 1.149 56.882 55.803 -0.116 0.000 0.900 162 Q CB 0.954 29.616 28.738 -0.127 0.000 1.221 162 Q HN 0.444 nan 8.270 nan 0.000 0.396 163 G N 1.424 110.219 108.800 -0.010 0.000 2.195 163 G HA2 -0.232 3.730 3.960 0.003 0.000 0.246 163 G HA3 -0.232 3.730 3.960 0.003 0.000 0.246 163 G C 0.173 175.097 174.900 0.039 0.000 0.984 163 G CA 0.145 45.256 45.100 0.018 0.000 0.633 163 G HN 0.423 nan 8.290 nan 0.000 0.525 164 L N 0.036 121.294 121.223 0.059 0.000 2.635 164 L HA 0.755 5.097 4.340 0.003 0.000 0.250 164 L C 1.437 178.384 176.870 0.129 0.000 1.117 164 L CA -0.515 54.395 54.840 0.116 0.000 0.834 164 L CB 0.924 43.125 42.059 0.236 0.000 1.544 164 L HN 0.196 nan 8.230 nan 0.000 0.511 165 A N 1.276 124.182 122.820 0.144 0.000 3.091 165 A HA 0.487 4.809 4.320 0.003 0.000 0.264 165 A C -0.337 177.428 177.584 0.303 0.000 1.673 165 A CA -0.261 51.813 52.037 0.061 0.000 1.362 165 A CB -1.065 17.846 19.000 -0.148 0.000 1.137 165 A HN 0.440 nan 8.150 nan 0.000 0.617 166 V N -2.282 117.842 119.914 0.350 0.000 3.130 166 V HA 0.785 4.907 4.120 0.003 0.000 0.310 166 V C -3.225 173.034 176.094 0.276 0.000 1.158 166 V CA -2.732 59.784 62.300 0.361 0.000 1.029 166 V CB 1.620 33.533 31.823 0.150 0.000 1.057 166 V HN 0.266 nan 8.190 nan 0.000 0.436 167 P HA 0.278 nan 4.420 nan 0.000 0.271 167 P C -0.757 176.473 177.300 -0.116 0.000 1.218 167 P CA -0.151 62.951 63.100 0.002 0.000 0.780 167 P CB 0.241 31.905 31.700 -0.061 0.000 0.901 168 K N 0.825 121.118 120.400 -0.178 0.000 2.436 168 K HA 0.257 4.579 4.320 0.003 0.000 0.275 168 K C -0.173 176.025 176.600 -0.669 0.000 0.999 168 K CA -0.223 55.873 56.287 -0.318 0.000 0.980 168 K CB 0.457 32.838 32.500 -0.198 0.000 0.919 168 K HN 0.185 nan 8.250 nan 0.000 0.484 169 V N 4.294 123.864 119.914 -0.574 0.000 2.513 169 V HA 0.223 4.345 4.120 0.003 0.000 0.299 169 V C -0.730 175.082 176.094 -0.470 0.000 1.035 169 V CA -0.199 61.776 62.300 -0.541 0.000 0.889 169 V CB 0.979 32.593 31.823 -0.349 0.000 0.988 169 V HN 0.736 nan 8.190 nan 0.000 0.440 170 Y N 4.496 124.691 120.300 -0.176 0.000 2.638 170 Y HA 0.780 5.332 4.550 0.003 0.000 0.275 170 Y C 0.743 176.548 175.900 -0.159 0.000 1.122 170 Y CA 0.202 58.015 58.100 -0.479 0.000 1.266 170 Y CB 0.260 37.964 38.460 -1.260 0.000 1.317 170 Y HN 0.772 nan 8.280 nan 0.000 0.501 171 A N -1.203 121.720 122.820 0.171 0.000 2.597 171 A HA 0.552 4.874 4.320 0.003 0.000 0.292 171 A C -2.475 175.040 177.584 -0.115 0.000 1.057 171 A CA -0.537 51.511 52.037 0.019 0.000 0.674 171 A CB 0.542 19.516 19.000 -0.043 0.000 1.278 171 A HN 0.170 nan 8.150 nan 0.000 0.416 172 W N 1.484 122.376 121.300 -0.679 0.000 2.957 172 W HA 0.786 5.448 4.660 0.004 0.000 0.336 172 W C -1.492 174.820 176.519 -0.346 0.000 1.087 172 W CA -0.306 56.709 57.345 -0.549 0.000 1.235 172 W CB 1.615 30.538 29.460 -0.895 0.000 1.399 172 W HN 0.622 nan 8.180 nan 0.000 0.480 173 E N 3.904 123.640 120.200 -0.773 0.000 2.304 173 E HA 0.460 4.812 4.350 0.003 0.000 0.277 173 E C 0.562 176.860 176.600 -0.503 0.000 0.898 173 E CA 0.174 56.046 56.400 -0.880 0.000 0.764 173 E CB 1.667 31.040 29.700 -0.543 0.000 1.216 173 E HN 0.852 nan 8.360 nan 0.000 0.419 174 G N 4.392 112.968 108.800 -0.374 0.000 2.629 174 G HA2 -0.401 3.561 3.960 0.003 0.000 0.313 174 G HA3 -0.401 3.561 3.960 0.003 0.000 0.313 174 G C 0.552 175.680 174.900 0.380 0.000 1.217 174 G CA 0.757 45.954 45.100 0.163 0.000 0.994 174 G HN 0.652 nan 8.290 nan 0.000 0.549 175 N N 2.007 120.921 118.700 0.356 0.000 2.314 175 N HA 0.515 5.257 4.740 0.003 0.000 0.200 175 N C 0.413 176.249 175.510 0.543 0.000 1.135 175 N CA 1.210 54.540 53.050 0.466 0.000 0.835 175 N CB 0.148 38.909 38.487 0.457 0.000 0.989 175 N HN 1.331 nan 8.380 nan 0.000 0.478 176 A N 0.242 123.301 122.820 0.398 0.000 2.330 176 A HA 0.668 4.990 4.320 0.003 0.000 0.327 176 A C -0.787 176.939 177.584 0.236 0.000 1.155 176 A CA -0.615 51.548 52.037 0.211 0.000 0.803 176 A CB 1.557 20.576 19.000 0.031 0.000 1.208 176 A HN 0.030 nan 8.150 nan 0.000 0.477 177 V N 3.192 123.210 119.914 0.173 0.000 2.487 177 V HA 0.392 4.514 4.120 0.003 0.000 0.298 177 V C -0.683 175.433 176.094 0.036 0.000 1.028 177 V CA -0.499 61.913 62.300 0.187 0.000 0.860 177 V CB 1.367 33.361 31.823 0.285 0.000 0.991 177 V HN 0.819 nan 8.190 nan 0.000 0.427 178 L N 7.449 128.691 121.223 0.032 0.000 2.275 178 L HA 0.832 5.174 4.340 0.003 0.000 0.288 178 L C -0.272 176.578 176.870 -0.032 0.000 1.046 178 L CA 0.302 55.141 54.840 -0.002 0.000 0.805 178 L CB 0.983 43.045 42.059 0.005 0.000 1.193 178 L HN 0.853 nan 8.230 nan 0.000 0.426 179 M N 1.906 121.466 119.600 -0.068 0.000 2.813 179 M HA 0.508 4.990 4.480 0.003 0.000 0.270 179 M C -0.891 175.302 176.300 -0.178 0.000 1.267 179 M CA -0.878 54.236 55.300 -0.311 0.000 0.822 179 M CB 1.490 33.967 32.600 -0.204 0.000 1.671 179 M HN 0.511 nan 8.290 nan 0.000 0.468 180 E N 1.383 121.389 120.200 -0.324 0.000 2.452 180 E HA 0.161 4.513 4.350 0.003 0.000 0.261 180 E C -1.286 175.294 176.600 -0.035 0.000 0.987 180 E CA -0.411 55.969 56.400 -0.033 0.000 0.926 180 E CB 0.821 30.471 29.700 -0.084 0.000 0.934 180 E HN 0.594 nan 8.360 nan 0.000 0.452 181 L N 6.213 127.442 121.223 0.011 0.000 2.360 181 L HA 0.183 4.525 4.340 0.003 0.000 0.276 181 L C -0.841 175.950 176.870 -0.131 0.000 1.121 181 L CA 0.034 54.851 54.840 -0.039 0.000 0.845 181 L CB 0.585 42.645 42.059 0.003 0.000 1.143 181 L HN 0.419 nan 8.230 nan 0.000 0.452 182 I N 4.676 125.116 120.570 -0.216 0.000 2.312 182 I HA 0.180 4.352 4.170 0.003 0.000 0.290 182 I C -0.134 175.784 176.117 -0.331 0.000 1.008 182 I CA -0.372 60.666 61.300 -0.438 0.000 1.226 182 I CB 0.956 38.574 38.000 -0.636 0.000 1.371 182 I HN 0.583 nan 8.210 nan 0.000 0.468 183 D N 6.766 126.975 120.400 -0.318 0.000 2.508 183 D HA 0.545 5.187 4.640 0.003 0.000 0.224 183 D C -0.402 175.794 176.300 -0.173 0.000 1.171 183 D CA 0.194 54.089 54.000 -0.175 0.000 1.006 183 D CB 0.164 40.907 40.800 -0.096 0.000 1.073 183 D HN 0.697 nan 8.370 nan 0.000 0.513 184 A N 2.761 125.502 122.820 -0.132 0.000 2.599 184 A HA 0.543 4.865 4.320 0.003 0.000 0.294 184 A C -1.003 176.591 177.584 0.016 0.000 1.055 184 A CA -0.970 51.049 52.037 -0.029 0.000 0.683 184 A CB 1.335 20.323 19.000 -0.020 0.000 1.278 184 A HN 0.132 nan 8.150 nan 0.000 0.412 185 K N 1.076 121.516 120.400 0.068 0.000 2.185 185 K HA 0.485 4.807 4.320 0.003 0.000 0.240 185 K C -0.252 176.405 176.600 0.096 0.000 0.983 185 K CA -0.585 55.744 56.287 0.071 0.000 0.873 185 K CB 1.026 33.568 32.500 0.069 0.000 1.118 185 K HN 0.819 nan 8.250 nan 0.000 0.441 186 E N 1.186 121.448 120.200 0.103 0.000 2.414 186 E HA -0.094 4.258 4.350 0.003 0.000 0.263 186 E C 1.105 177.762 176.600 0.095 0.000 1.000 186 E CA -0.122 56.343 56.400 0.110 0.000 0.914 186 E CB 0.459 30.253 29.700 0.156 0.000 0.948 186 E HN 0.318 nan 8.360 nan 0.000 0.444 187 L N 4.998 126.248 121.223 0.046 0.000 2.081 187 L HA -0.281 4.061 4.340 0.003 0.000 0.212 187 L C 2.043 178.915 176.870 0.004 0.000 1.080 187 L CA 1.895 56.746 54.840 0.018 0.000 0.754 187 L CB -0.715 41.313 42.059 -0.052 0.000 0.893 187 L HN 0.724 nan 8.230 nan 0.000 0.433 188 Y N 0.638 120.803 120.300 -0.225 0.000 2.181 188 Y HA -0.296 4.256 4.550 0.003 0.000 0.284 188 Y C 2.346 178.232 175.900 -0.023 0.000 1.179 188 Y CA 2.181 60.157 58.100 -0.206 0.000 1.179 188 Y CB -0.176 38.118 38.460 -0.277 0.000 0.973 188 Y HN 0.239 nan 8.280 nan 0.000 0.519 189 R N -0.606 119.890 120.500 -0.006 0.000 2.334 189 R HA 0.221 4.563 4.340 0.003 0.000 0.216 189 R C -0.673 175.613 176.300 -0.023 0.000 0.905 189 R CA 0.200 56.263 56.100 -0.062 0.000 1.064 189 R CB 0.671 31.010 30.300 0.065 0.000 1.046 189 R HN 0.013 nan 8.270 nan 0.000 0.508 190 V N 1.739 121.665 119.914 0.020 0.000 2.378 190 V HA 0.259 4.381 4.120 0.003 0.000 0.288 190 V C -0.218 175.932 176.094 0.093 0.000 1.016 190 V CA -0.981 61.353 62.300 0.056 0.000 0.840 190 V CB 1.622 33.493 31.823 0.081 0.000 0.994 190 V HN 0.103 nan 8.190 nan 0.000 0.431 191 R N 4.206 124.757 120.500 0.085 0.000 2.316 191 R HA 0.531 4.873 4.340 0.003 0.000 0.314 191 R C -0.446 175.942 176.300 0.147 0.000 1.069 191 R CA -0.270 55.921 56.100 0.152 0.000 0.959 191 R CB 1.020 31.375 30.300 0.092 0.000 0.987 191 R HN 0.688 nan 8.270 nan 0.000 0.446 192 V N 1.556 121.572 119.914 0.169 0.000 2.630 192 V HA 0.415 4.537 4.120 0.003 0.000 0.305 192 V C 0.235 176.309 176.094 -0.034 0.000 1.046 192 V CA -0.567 61.746 62.300 0.022 0.000 0.934 192 V CB 2.074 33.877 31.823 -0.033 0.000 1.003 192 V HN 0.802 nan 8.190 nan 0.000 0.451 193 E N 2.377 122.562 120.200 -0.026 0.000 2.472 193 E HA 0.061 4.413 4.350 0.003 0.000 0.196 193 E C 0.151 176.714 176.600 -0.062 0.000 1.033 193 E CA 0.432 56.817 56.400 -0.025 0.000 0.886 193 E CB 0.032 29.733 29.700 0.002 0.000 0.944 193 E HN 0.974 nan 8.360 nan 0.000 0.492 194 N N 0.497 119.144 118.700 -0.089 0.000 2.735 194 N HA 0.116 4.858 4.740 0.003 0.000 0.312 194 N C -2.132 173.292 175.510 -0.142 0.000 1.843 194 N CA -1.577 51.415 53.050 -0.096 0.000 0.945 194 N CB 0.852 39.298 38.487 -0.067 0.000 1.299 194 N HN -0.152 nan 8.380 nan 0.000 0.489 195 P HA -0.121 nan 4.420 nan 0.000 0.218 195 P C 0.516 177.701 177.300 -0.192 0.000 1.148 195 P CA 1.119 64.066 63.100 -0.254 0.000 0.822 195 P CB 0.522 31.843 31.700 -0.631 0.000 0.784 196 D N 0.348 120.648 120.400 -0.167 0.000 2.117 196 D HA -0.133 4.509 4.640 0.003 0.000 0.198 196 D C 1.918 178.092 176.300 -0.210 0.000 0.982 196 D CA 1.060 54.949 54.000 -0.185 0.000 0.828 196 D CB -0.148 40.584 40.800 -0.114 0.000 0.967 196 D HN 0.368 nan 8.370 nan 0.000 0.464 197 E N 0.576 120.682 120.200 -0.157 0.000 2.072 197 E HA -0.104 4.248 4.350 0.003 0.000 0.191 197 E C 2.394 178.898 176.600 -0.161 0.000 0.985 197 E CA 0.493 56.810 56.400 -0.138 0.000 0.801 197 E CB 0.158 29.800 29.700 -0.097 0.000 0.750 197 E HN 0.065 nan 8.360 nan 0.000 0.452 198 V N 1.498 121.318 119.914 -0.157 0.000 2.358 198 V HA -0.233 3.889 4.120 0.003 0.000 0.246 198 V C 2.310 178.245 176.094 -0.265 0.000 1.047 198 V CA 1.356 63.588 62.300 -0.113 0.000 1.035 198 V CB -0.397 31.456 31.823 0.051 0.000 0.658 198 V HN 0.224 nan 8.190 nan 0.000 0.452 199 L N 0.523 121.366 121.223 -0.634 0.000 2.012 199 L HA -0.187 4.155 4.340 0.003 0.000 0.210 199 L C 2.065 178.687 176.870 -0.414 0.000 1.073 199 L CA 2.138 56.452 54.840 -0.876 0.000 0.748 199 L CB -0.973 40.328 42.059 -1.263 0.000 0.891 199 L HN 0.284 nan 8.230 nan 0.000 0.431 200 D N -0.743 119.472 120.400 -0.308 0.000 2.144 200 D HA -0.204 4.438 4.640 0.003 0.000 0.199 200 D C 2.247 178.443 176.300 -0.173 0.000 0.984 200 D CA 1.694 55.572 54.000 -0.204 0.000 0.834 200 D CB -0.127 40.577 40.800 -0.160 0.000 0.955 200 D HN 0.430 nan 8.370 nan 0.000 0.465 201 M N -0.196 119.303 119.600 -0.168 0.000 2.132 201 M HA -0.084 4.398 4.480 0.003 0.000 0.263 201 M C 2.264 178.471 176.300 -0.156 0.000 1.065 201 M CA 0.957 56.169 55.300 -0.147 0.000 1.122 201 M CB -0.150 32.371 32.600 -0.132 0.000 1.365 201 M HN -0.005 nan 8.290 nan 0.000 0.411 202 I N 0.444 120.922 120.570 -0.153 0.000 2.179 202 I HA -0.311 3.861 4.170 0.003 0.000 0.242 202 I C 2.281 178.291 176.117 -0.178 0.000 1.088 202 I CA 1.348 62.561 61.300 -0.144 0.000 1.357 202 I CB -0.445 37.506 38.000 -0.082 0.000 1.051 202 I HN 0.268 nan 8.210 nan 0.000 0.409 203 L N 0.214 121.338 121.223 -0.165 0.000 2.083 203 L HA -0.219 4.123 4.340 0.003 0.000 0.209 203 L C 2.613 179.399 176.870 -0.141 0.000 1.083 203 L CA 1.193 55.947 54.840 -0.142 0.000 0.752 203 L CB -0.576 41.406 42.059 -0.128 0.000 0.899 203 L HN 0.243 nan 8.230 nan 0.000 0.433 204 E N 0.642 120.756 120.200 -0.143 0.000 2.110 204 E HA -0.260 4.092 4.350 0.003 0.000 0.193 204 E C 1.953 178.450 176.600 -0.172 0.000 0.988 204 E CA 1.336 57.660 56.400 -0.128 0.000 0.804 204 E CB 0.045 29.677 29.700 -0.113 0.000 0.745 204 E HN 0.304 nan 8.360 nan 0.000 0.458 205 E N -0.549 119.499 120.200 -0.254 0.000 2.110 205 E HA -0.096 4.256 4.350 0.003 0.000 0.193 205 E C 1.994 178.165 176.600 -0.716 0.000 0.988 205 E CA 1.146 57.282 56.400 -0.440 0.000 0.804 205 E CB -0.224 29.201 29.700 -0.459 0.000 0.745 205 E HN 0.167 nan 8.360 nan 0.000 0.458 206 V N 0.755 120.364 119.914 -0.509 0.000 2.332 206 V HA -0.317 3.805 4.120 0.003 0.000 0.248 206 V C 2.323 178.391 176.094 -0.043 0.000 1.055 206 V CA 1.902 64.019 62.300 -0.306 0.000 1.038 206 V CB -0.972 30.777 31.823 -0.123 0.000 0.651 206 V HN 0.445 nan 8.190 nan 0.000 0.450 207 A N -0.412 122.391 122.820 -0.028 0.000 1.902 207 A HA -0.251 4.071 4.320 0.003 0.000 0.217 207 A C 2.301 179.994 177.584 0.181 0.000 1.181 207 A CA 2.054 54.158 52.037 0.110 0.000 0.623 207 A CB -0.433 18.595 19.000 0.046 0.000 0.818 207 A HN 0.552 nan 8.150 nan 0.000 0.443 208 K N -1.197 119.249 120.400 0.076 0.000 2.097 208 K HA -0.064 4.258 4.320 0.003 0.000 0.205 208 K C 1.696 178.501 176.600 0.341 0.000 1.050 208 K CA 1.284 57.667 56.287 0.160 0.000 0.938 208 K CB -0.317 32.238 32.500 0.092 0.000 0.718 208 K HN 0.435 nan 8.250 nan 0.000 0.442 209 F N 0.296 120.334 119.950 0.147 0.000 2.069 209 F HA -0.245 4.283 4.527 0.003 0.000 0.298 209 F C 2.415 178.306 175.800 0.151 0.000 1.113 209 F CA 0.857 58.945 58.000 0.146 0.000 1.214 209 F CB -1.427 37.698 39.000 0.209 0.000 0.978 209 F HN 0.087 nan 8.300 nan 0.000 0.474 210 Y N 0.402 120.875 120.300 0.288 0.000 2.165 210 Y HA -0.306 4.245 4.550 0.003 0.000 0.286 210 Y C 2.825 178.793 175.900 0.114 0.000 1.155 210 Y CA 2.251 60.456 58.100 0.176 0.000 1.164 210 Y CB -1.126 37.440 38.460 0.177 0.000 0.978 210 Y HN 0.197 nan 8.280 nan 0.000 0.513 211 H N 0.400 119.390 119.070 -0.133 0.000 2.387 211 H HA -0.039 4.518 4.556 0.003 0.000 0.299 211 H C 1.759 176.975 175.328 -0.187 0.000 1.099 211 H CA 1.931 57.841 56.048 -0.230 0.000 1.315 211 H CB -0.050 29.674 29.762 -0.064 0.000 1.380 211 H HN 0.268 nan 8.280 nan 0.000 0.513 212 R N -0.476 119.963 120.500 -0.102 0.000 2.313 212 R HA 0.115 4.457 4.340 0.003 0.000 0.199 212 R C 0.809 176.995 176.300 -0.190 0.000 0.958 212 R CA 0.593 56.597 56.100 -0.159 0.000 1.047 212 R CB 0.289 30.558 30.300 -0.052 0.000 0.955 212 R HN 0.546 nan 8.270 nan 0.000 0.481 213 G N 1.468 110.135 108.800 -0.222 0.000 2.149 213 G HA2 -0.204 3.758 3.960 0.003 0.000 0.235 213 G HA3 -0.204 3.758 3.960 0.003 0.000 0.235 213 G C -0.044 174.788 174.900 -0.114 0.000 1.018 213 G CA -0.281 44.681 45.100 -0.229 0.000 0.728 213 G HN 0.173 nan 8.290 nan 0.000 0.508 214 I N 0.465 121.035 120.570 -0.001 0.000 2.465 214 I HA 0.509 4.681 4.170 0.003 0.000 0.291 214 I C 0.232 176.489 176.117 0.234 0.000 1.014 214 I CA -1.113 60.219 61.300 0.054 0.000 1.093 214 I CB 1.907 39.877 38.000 -0.050 0.000 1.267 214 I HN -0.117 nan 8.210 nan 0.000 0.431 215 V N 5.497 125.557 119.914 0.243 0.000 2.417 215 V HA 0.242 4.364 4.120 0.003 0.000 0.291 215 V C 1.291 177.570 176.094 0.308 0.000 1.024 215 V CA -0.553 61.949 62.300 0.335 0.000 0.861 215 V CB 1.484 33.516 31.823 0.347 0.000 0.985 215 V HN 0.763 nan 8.190 nan 0.000 0.436 216 H N 4.156 123.401 119.070 0.292 0.000 2.267 216 H HA -0.132 4.426 4.556 0.003 0.000 0.297 216 H C 1.789 177.156 175.328 0.064 0.000 1.080 216 H CA 2.512 58.669 56.048 0.182 0.000 1.278 216 H CB 0.171 30.029 29.762 0.160 0.000 1.365 216 H HN 0.975 nan 8.280 nan 0.000 0.489 217 G N 0.174 109.136 108.800 0.270 0.000 2.217 217 G HA2 -0.256 3.706 3.960 0.003 0.000 0.246 217 G HA3 -0.256 3.706 3.960 0.003 0.000 0.246 217 G C 0.321 175.324 174.900 0.171 0.000 0.990 217 G CA 0.713 45.906 45.100 0.154 0.000 0.627 217 G HN 0.607 nan 8.290 nan 0.000 0.522 218 D N -0.477 120.152 120.400 0.381 0.000 3.078 218 D HA 0.333 4.975 4.640 0.003 0.000 0.363 218 D C 0.022 176.418 176.300 0.160 0.000 1.391 218 D CA -0.544 53.598 54.000 0.236 0.000 0.754 218 D CB -0.150 40.724 40.800 0.123 0.000 1.238 218 D HN 0.306 nan 8.370 nan 0.000 0.500 219 L N 1.933 123.152 121.223 -0.007 0.000 2.410 219 L HA 0.533 4.875 4.340 0.003 0.000 0.273 219 L C -0.049 176.755 176.870 -0.111 0.000 1.144 219 L CA 0.624 55.292 54.840 -0.286 0.000 0.863 219 L CB 0.512 42.434 42.059 -0.229 0.000 1.140 219 L HN 0.292 nan 8.230 nan 0.000 0.463 220 S N 2.940 118.555 115.700 -0.142 0.000 2.636 220 S HA 0.256 4.728 4.470 0.003 0.000 0.268 220 S C 0.137 174.558 174.600 -0.298 0.000 1.159 220 S CA -0.239 57.872 58.200 -0.148 0.000 0.815 220 S CB 0.877 64.058 63.200 -0.031 0.000 1.130 220 S HN 0.649 nan 8.310 nan 0.000 0.471 221 Q N 0.216 119.636 119.800 -0.633 0.000 2.439 221 Q HA -0.120 4.222 4.340 0.003 0.000 0.211 221 Q C 0.432 176.055 176.000 -0.629 0.000 0.978 221 Q CA 1.646 56.914 55.803 -0.891 0.000 0.897 221 Q CB -0.748 26.984 28.738 -1.676 0.000 0.956 221 Q HN 0.856 nan 8.270 nan 0.000 0.483 222 Y N 0.327 120.507 120.300 -0.200 0.000 2.478 222 Y HA 0.231 4.783 4.550 0.003 0.000 0.261 222 Y C 1.190 177.041 175.900 -0.081 0.000 1.127 222 Y CA 0.104 58.115 58.100 -0.149 0.000 1.288 222 Y CB 0.395 38.739 38.460 -0.193 0.000 1.084 222 Y HN 0.165 nan 8.280 nan 0.000 0.530 223 N N -0.413 118.301 118.700 0.023 0.000 2.177 223 N HA 0.171 4.913 4.740 0.003 0.000 0.218 223 N C -0.797 174.715 175.510 0.004 0.000 1.182 223 N CA 0.273 53.335 53.050 0.020 0.000 0.882 223 N CB 1.369 39.859 38.487 0.006 0.000 1.052 223 N HN -0.072 nan 8.380 nan 0.000 0.519 224 V N 1.972 121.885 119.914 -0.002 0.000 2.459 224 V HA 0.457 4.579 4.120 0.003 0.000 0.295 224 V C 0.033 176.191 176.094 0.108 0.000 1.029 224 V CA -0.726 61.608 62.300 0.057 0.000 0.874 224 V CB 2.277 34.119 31.823 0.033 0.000 0.985 224 V HN -0.024 nan 8.190 nan 0.000 0.438 225 L N 5.563 126.907 121.223 0.202 0.000 2.325 225 L HA 0.837 5.179 4.340 0.003 0.000 0.278 225 L C -0.417 176.650 176.870 0.329 0.000 1.023 225 L CA -0.877 54.102 54.840 0.231 0.000 0.811 225 L CB 1.914 44.100 42.059 0.212 0.000 1.249 225 L HN 0.593 nan 8.230 nan 0.000 0.431 226 V N -0.382 119.692 119.914 0.266 0.000 2.876 226 V HA 0.925 5.047 4.120 0.003 0.000 0.312 226 V C -0.349 175.907 176.094 0.270 0.000 1.085 226 V CA -0.410 62.052 62.300 0.271 0.000 0.945 226 V CB 1.706 33.629 31.823 0.167 0.000 1.017 226 V HN 0.893 nan 8.190 nan 0.000 0.428 227 S N 1.336 117.221 115.700 0.308 0.000 2.720 227 S HA 0.593 5.065 4.470 0.003 0.000 0.287 227 S C 0.377 175.072 174.600 0.159 0.000 1.168 227 S CA -0.178 58.161 58.200 0.232 0.000 0.832 227 S CB 1.806 65.183 63.200 0.294 0.000 1.166 227 S HN 0.781 nan 8.310 nan 0.000 0.493 228 E N 1.091 121.361 120.200 0.118 0.000 2.219 228 E HA -0.114 4.238 4.350 0.003 0.000 0.198 228 E C 1.439 178.079 176.600 0.067 0.000 0.998 228 E CA 1.677 58.122 56.400 0.076 0.000 0.818 228 E CB -0.328 29.411 29.700 0.064 0.000 0.741 228 E HN 0.691 nan 8.360 nan 0.000 0.477 229 E N 0.141 120.410 120.200 0.114 0.000 2.107 229 E HA 0.085 4.437 4.350 0.003 0.000 0.191 229 E C 1.073 177.639 176.600 -0.057 0.000 0.982 229 E CA 1.035 57.487 56.400 0.087 0.000 0.809 229 E CB 0.124 29.964 29.700 0.233 0.000 0.756 229 E HN 0.273 nan 8.360 nan 0.000 0.459 230 G N 0.772 109.500 108.800 -0.121 0.000 2.333 230 G HA2 0.293 4.255 3.960 0.003 0.000 0.288 230 G HA3 0.293 4.255 3.960 0.003 0.000 0.288 230 G C -1.547 173.137 174.900 -0.360 0.000 1.286 230 G CA -0.519 44.389 45.100 -0.320 0.000 0.865 230 G HN 0.125 nan 8.290 nan 0.000 0.506 231 I N -3.038 117.274 120.570 -0.430 0.000 2.648 231 I HA 0.895 5.067 4.170 0.003 0.000 0.304 231 I C -0.701 175.201 176.117 -0.357 0.000 1.009 231 I CA -1.198 59.993 61.300 -0.181 0.000 1.114 231 I CB 2.085 40.051 38.000 -0.057 0.000 1.293 231 I HN 0.562 nan 8.210 nan 0.000 0.449 232 W N 4.556 125.902 121.300 0.076 0.000 2.864 232 W HA 0.643 5.305 4.660 0.003 0.000 0.343 232 W C -1.000 175.600 176.519 0.135 0.000 1.109 232 W CA -0.769 56.644 57.345 0.112 0.000 1.192 232 W CB 2.123 31.646 29.460 0.104 0.000 1.426 232 W HN 0.361 nan 8.180 nan 0.000 0.529 233 I N 3.708 124.543 120.570 0.441 0.000 2.441 233 I HA 0.408 4.580 4.170 0.003 0.000 0.295 233 I C 0.189 176.568 176.117 0.437 0.000 0.994 233 I CA -0.849 60.674 61.300 0.371 0.000 1.144 233 I CB 1.578 39.840 38.000 0.437 0.000 1.314 233 I HN 0.233 nan 8.210 nan 0.000 0.445 234 I N 1.248 121.964 120.570 0.243 0.000 3.206 234 I HA 0.716 4.888 4.170 0.003 0.000 0.313 234 I C -1.066 175.024 176.117 -0.045 0.000 1.103 234 I CA -0.743 60.685 61.300 0.214 0.000 0.985 234 I CB 2.091 40.189 38.000 0.163 0.000 1.240 234 I HN 0.552 nan 8.210 nan 0.000 0.464 235 D N 1.367 121.755 120.400 -0.019 0.000 3.992 235 D HA -0.165 4.477 4.640 0.003 0.000 0.250 235 D C -1.063 174.945 176.300 -0.487 0.000 1.040 235 D CA 0.575 54.508 54.000 -0.112 0.000 1.125 235 D CB -1.051 39.723 40.800 -0.044 0.000 0.900 235 D HN 0.604 nan 8.370 nan 0.000 0.410 236 F N 1.747 121.592 119.950 -0.176 0.000 2.654 236 F HA 0.275 4.803 4.527 0.003 0.000 0.303 236 F C -0.985 174.660 175.800 -0.257 0.000 1.099 236 F CA -0.491 57.321 58.000 -0.313 0.000 1.270 236 F CB 0.427 39.272 39.000 -0.258 0.000 1.024 236 F HN 0.188 nan 8.300 nan 0.000 0.548 237 P HA -0.184 nan 4.420 nan 0.000 0.223 237 P C 1.133 178.339 177.300 -0.157 0.000 1.151 237 P CA 1.217 64.244 63.100 -0.122 0.000 0.787 237 P CB 0.135 31.808 31.700 -0.045 0.000 0.788 238 Q N 0.717 120.344 119.800 -0.288 0.000 2.360 238 Q HA 0.050 4.392 4.340 0.003 0.000 0.202 238 Q C 0.553 176.504 176.000 -0.082 0.000 0.915 238 Q CA 0.170 55.882 55.803 -0.151 0.000 0.943 238 Q CB -0.930 27.697 28.738 -0.184 0.000 1.064 238 Q HN 0.200 nan 8.270 nan 0.000 0.511 239 S N 0.745 116.388 115.700 -0.095 0.000 2.573 239 S HA 0.386 4.857 4.470 0.003 0.000 0.277 239 S C 0.523 175.134 174.600 0.018 0.000 1.346 239 S CA -0.131 58.059 58.200 -0.017 0.000 1.034 239 S CB 1.170 64.404 63.200 0.058 0.000 0.879 239 S HN 0.416 nan 8.310 nan 0.000 0.528 240 V N -0.539 119.413 119.914 0.063 0.000 3.074 240 V HA 0.673 4.795 4.120 0.003 0.000 0.314 240 V C -0.520 175.605 176.094 0.052 0.000 1.117 240 V CA -1.219 61.120 62.300 0.065 0.000 1.014 240 V CB 1.316 33.208 31.823 0.114 0.000 1.057 240 V HN 0.969 nan 8.190 nan 0.000 0.438 241 E N 1.038 121.242 120.200 0.007 0.000 2.313 241 E HA 0.467 4.819 4.350 0.003 0.000 0.272 241 E C -0.684 175.855 176.600 -0.102 0.000 1.038 241 E CA -0.733 55.632 56.400 -0.058 0.000 0.863 241 E CB 1.944 31.590 29.700 -0.091 0.000 1.060 241 E HN 0.625 nan 8.360 nan 0.000 0.402 242 V N 2.649 122.414 119.914 -0.250 0.000 2.617 242 V HA 0.128 4.250 4.120 0.003 0.000 0.304 242 V C 1.364 177.026 176.094 -0.720 0.000 1.040 242 V CA 1.852 63.723 62.300 -0.715 0.000 1.149 242 V CB 0.293 31.675 31.823 -0.736 0.000 0.914 242 V HN 1.103 nan 8.190 nan 0.000 0.487 243 G N 3.637 111.809 108.800 -1.047 0.000 2.284 243 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 243 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 243 G C 0.101 175.022 174.900 0.035 0.000 1.009 243 G CA 0.015 44.915 45.100 -0.333 0.000 0.625 243 G HN 0.646 nan 8.290 nan 0.000 0.501 244 E N 1.426 121.661 120.200 0.059 0.000 2.404 244 E HA 0.329 4.681 4.350 0.003 0.000 0.261 244 E C 0.380 177.152 176.600 0.286 0.000 1.074 244 E CA -0.289 56.203 56.400 0.153 0.000 0.917 244 E CB 0.739 30.498 29.700 0.099 0.000 0.965 244 E HN 0.410 nan 8.360 nan 0.000 0.433 245 E N 0.718 121.025 120.200 0.178 0.000 2.585 245 E HA -0.096 4.256 4.350 0.003 0.000 0.252 245 E C 0.591 177.268 176.600 0.128 0.000 0.981 245 E CA 0.882 57.368 56.400 0.145 0.000 0.943 245 E CB 0.045 29.795 29.700 0.083 0.000 0.923 245 E HN 0.787 nan 8.360 nan 0.000 0.486 246 G N 5.314 114.156 108.800 0.070 0.000 2.179 246 G HA2 -0.274 3.688 3.960 0.003 0.000 0.260 246 G HA3 -0.274 3.688 3.960 0.003 0.000 0.260 246 G C 0.713 175.593 174.900 -0.034 0.000 0.977 246 G CA 0.439 45.529 45.100 -0.016 0.000 0.641 246 G HN 0.818 nan 8.290 nan 0.000 0.533 247 W N 0.707 122.030 121.300 0.039 0.000 2.325 247 W HA -0.127 4.534 4.660 0.002 0.000 0.299 247 W C 1.825 178.375 176.519 0.051 0.000 1.215 247 W CA 1.394 58.772 57.345 0.054 0.000 1.244 247 W CB -0.844 28.657 29.460 0.069 0.000 1.140 247 W HN 0.433 nan 8.180 nan 0.000 0.523 248 R N 1.124 120.857 120.500 -1.278 0.000 2.073 248 R HA -0.139 4.203 4.340 0.003 0.000 0.229 248 R C 2.144 178.146 176.300 -0.496 0.000 1.120 248 R CA 2.041 57.379 56.100 -1.271 0.000 0.967 248 R CB -0.179 29.291 30.300 -1.384 0.000 0.862 248 R HN 0.014 nan 8.270 nan 0.000 0.436 249 E N 0.462 120.455 120.200 -0.344 0.000 2.150 249 E HA -0.126 4.226 4.350 0.003 0.000 0.193 249 E C 1.812 178.359 176.600 -0.089 0.000 0.985 249 E CA 1.130 57.425 56.400 -0.175 0.000 0.814 249 E CB -0.072 29.552 29.700 -0.127 0.000 0.752 249 E HN 0.403 nan 8.360 nan 0.000 0.466 250 I N 0.314 120.853 120.570 -0.051 0.000 2.252 250 I HA -0.229 3.943 4.170 0.003 0.000 0.245 250 I C 2.340 178.491 176.117 0.057 0.000 1.102 250 I CA 0.731 62.052 61.300 0.034 0.000 1.385 250 I CB -0.172 37.884 38.000 0.092 0.000 1.064 250 I HN 0.126 nan 8.210 nan 0.000 0.414 251 L N 0.919 122.179 121.223 0.062 0.000 2.017 251 L HA -0.251 4.091 4.340 0.003 0.000 0.208 251 L C 2.520 179.396 176.870 0.009 0.000 1.073 251 L CA 1.761 56.651 54.840 0.084 0.000 0.745 251 L CB -0.290 41.841 42.059 0.120 0.000 0.894 251 L HN 0.214 nan 8.230 nan 0.000 0.432 252 E N -0.361 119.807 120.200 -0.054 0.000 2.097 252 E HA -0.334 4.018 4.350 0.003 0.000 0.196 252 E C 2.239 178.828 176.600 -0.019 0.000 1.000 252 E CA 1.718 58.084 56.400 -0.055 0.000 0.804 252 E CB -0.270 29.379 29.700 -0.086 0.000 0.740 252 E HN 0.435 nan 8.360 nan 0.000 0.454 253 R N 0.902 121.399 120.500 -0.006 0.000 2.083 253 R HA -0.195 4.147 4.340 0.003 0.000 0.237 253 R C 1.656 177.976 176.300 0.032 0.000 1.137 253 R CA 1.922 58.032 56.100 0.016 0.000 0.951 253 R CB -0.066 30.248 30.300 0.024 0.000 0.851 253 R HN 0.099 nan 8.270 nan 0.000 0.434 254 D N -0.150 120.277 120.400 0.045 0.000 2.116 254 D HA -0.157 4.485 4.640 0.003 0.000 0.193 254 D C 1.928 178.244 176.300 0.027 0.000 0.998 254 D CA 1.526 55.554 54.000 0.046 0.000 0.836 254 D CB -0.217 40.629 40.800 0.077 0.000 0.951 254 D HN 0.111 nan 8.370 nan 0.000 0.449 255 V N 0.629 120.553 119.914 0.017 0.000 2.307 255 V HA -0.197 3.925 4.120 0.003 0.000 0.245 255 V C 2.566 178.671 176.094 0.019 0.000 1.045 255 V CA 1.650 63.953 62.300 0.004 0.000 1.024 255 V CB -0.433 31.379 31.823 -0.018 0.000 0.651 255 V HN 0.129 nan 8.190 nan 0.000 0.449 256 R N 0.318 120.828 120.500 0.018 0.000 2.081 256 R HA -0.187 4.155 4.340 0.003 0.000 0.235 256 R C 2.213 178.546 176.300 0.056 0.000 1.131 256 R CA 2.025 58.141 56.100 0.028 0.000 0.960 256 R CB -0.263 30.046 30.300 0.016 0.000 0.856 256 R HN 0.505 nan 8.270 nan 0.000 0.436 257 N N 0.614 119.349 118.700 0.059 0.000 2.142 257 N HA -0.162 4.580 4.740 0.003 0.000 0.186 257 N C 1.651 177.239 175.510 0.129 0.000 1.023 257 N CA 1.076 54.174 53.050 0.081 0.000 0.852 257 N CB -0.239 38.286 38.487 0.063 0.000 0.998 257 N HN 0.217 nan 8.380 nan 0.000 0.424 258 I N 1.103 121.747 120.570 0.123 0.000 2.353 258 I HA -0.042 4.130 4.170 0.003 0.000 0.248 258 I C 1.871 178.199 176.117 0.351 0.000 1.119 258 I CA 0.657 62.090 61.300 0.223 0.000 1.417 258 I CB -0.098 37.995 38.000 0.155 0.000 1.078 258 I HN 0.038 nan 8.210 nan 0.000 0.421 259 I N -0.299 120.388 120.570 0.195 0.000 2.226 259 I HA -0.316 3.856 4.170 0.003 0.000 0.245 259 I C 2.266 178.504 176.117 0.201 0.000 1.100 259 I CA 1.729 63.132 61.300 0.171 0.000 1.374 259 I CB -0.789 37.249 38.000 0.063 0.000 1.057 259 I HN 0.186 nan 8.210 nan 0.000 0.413 260 T N 0.054 114.700 114.554 0.153 0.000 2.720 260 T HA -0.266 4.086 4.350 0.003 0.000 0.268 260 T C 1.769 176.538 174.700 0.116 0.000 1.037 260 T CA 1.630 63.799 62.100 0.114 0.000 1.144 260 T CB -0.518 68.402 68.868 0.087 0.000 0.864 260 T HN 0.362 nan 8.240 nan 0.000 0.444 261 Y N 1.111 121.452 120.300 0.068 0.000 2.114 261 Y HA -0.221 4.331 4.550 0.003 0.000 0.282 261 Y C 1.861 177.746 175.900 -0.025 0.000 1.165 261 Y CA 1.209 59.301 58.100 -0.013 0.000 1.148 261 Y CB -0.729 37.689 38.460 -0.070 0.000 0.972 261 Y HN 0.212 nan 8.280 nan 0.000 0.504 262 F N -0.718 119.197 119.950 -0.059 0.000 2.186 262 F HA -0.169 4.360 4.527 0.003 0.000 0.299 262 F C 2.981 178.747 175.800 -0.058 0.000 1.090 262 F CA 1.671 59.654 58.000 -0.029 0.000 1.307 262 F CB -0.883 38.185 39.000 0.112 0.000 1.019 262 F HN 0.118 nan 8.300 nan 0.000 0.489 263 S N 0.228 115.998 115.700 0.117 0.000 2.359 263 S HA -0.201 4.271 4.470 0.003 0.000 0.224 263 S C 2.243 176.811 174.600 -0.052 0.000 1.035 263 S CA 1.459 59.685 58.200 0.043 0.000 1.018 263 S CB -0.149 63.074 63.200 0.039 0.000 0.876 263 S HN 0.312 nan 8.310 nan 0.000 0.448 264 R N -0.239 120.184 120.500 -0.129 0.000 2.092 264 R HA 0.001 4.343 4.340 0.003 0.000 0.231 264 R C 2.447 178.574 176.300 -0.287 0.000 1.119 264 R CA 1.833 57.831 56.100 -0.171 0.000 0.970 264 R CB -0.646 29.562 30.300 -0.153 0.000 0.864 264 R HN 0.415 nan 8.270 nan 0.000 0.440 265 T N -0.721 113.528 114.554 -0.507 0.000 2.894 265 T HA -0.034 4.318 4.350 0.003 0.000 0.258 265 T C 0.790 175.039 174.700 -0.752 0.000 1.043 265 T CA 1.100 62.730 62.100 -0.783 0.000 1.141 265 T CB -0.013 68.043 68.868 -1.353 0.000 0.873 265 T HN 0.240 nan 8.240 nan 0.000 0.449 266 Y N -0.265 119.924 120.300 -0.185 0.000 2.527 266 Y HA 0.424 4.976 4.550 0.003 0.000 0.247 266 Y C 0.642 176.522 175.900 -0.032 0.000 1.138 266 Y CA -0.780 57.276 58.100 -0.073 0.000 1.228 266 Y CB 0.557 39.022 38.460 0.008 0.000 1.252 266 Y HN -0.189 nan 8.280 nan 0.000 0.531 267 R N 0.766 121.304 120.500 0.064 0.000 3.641 267 R HA -0.153 4.189 4.340 0.003 0.000 0.286 267 R C -0.141 176.206 176.300 0.078 0.000 1.153 267 R CA 1.040 57.169 56.100 0.048 0.000 0.775 267 R CB -2.952 27.360 30.300 0.021 0.000 1.215 267 R HN 0.499 nan 8.270 nan 0.000 0.474 268 T N -1.544 113.088 114.554 0.130 0.000 2.940 268 T HA 0.263 4.614 4.350 0.003 0.000 0.309 268 T C 0.400 175.129 174.700 0.049 0.000 1.056 268 T CA -0.349 61.808 62.100 0.094 0.000 1.137 268 T CB 1.398 70.341 68.868 0.124 0.000 0.976 268 T HN 0.188 nan 8.240 nan 0.000 0.547 269 E N 1.516 121.726 120.200 0.017 0.000 2.092 269 E HA 0.467 4.819 4.350 0.003 0.000 0.271 269 E C -0.489 176.103 176.600 -0.012 0.000 0.919 269 E CA -0.841 55.562 56.400 0.004 0.000 0.760 269 E CB 1.122 30.822 29.700 -0.001 0.000 1.106 269 E HN 0.535 nan 8.360 nan 0.000 0.408 270 K N 2.874 123.268 120.400 -0.011 0.000 2.581 270 K HA 0.115 4.437 4.320 0.003 0.000 0.249 270 K C -1.607 174.982 176.600 -0.018 0.000 0.966 270 K CA -0.613 55.657 56.287 -0.028 0.000 0.811 270 K CB 1.266 33.737 32.500 -0.048 0.000 1.223 270 K HN 0.275 nan 8.250 nan 0.000 0.438 271 D N 5.350 125.737 120.400 -0.022 0.000 2.358 271 D HA 0.100 4.742 4.640 0.003 0.000 0.258 271 D C 1.045 177.333 176.300 -0.020 0.000 1.223 271 D CA 0.098 54.087 54.000 -0.018 0.000 0.886 271 D CB 0.718 41.506 40.800 -0.020 0.000 1.120 271 D HN 0.672 nan 8.370 nan 0.000 0.482 272 I N 3.752 124.314 120.570 -0.014 0.000 2.202 272 I HA -0.234 3.938 4.170 0.003 0.000 0.242 272 I C 2.437 178.540 176.117 -0.023 0.000 1.091 272 I CA 0.444 61.735 61.300 -0.015 0.000 1.368 272 I CB -0.279 37.718 38.000 -0.005 0.000 1.058 272 I HN 0.527 nan 8.210 nan 0.000 0.410 273 N N 0.756 119.442 118.700 -0.023 0.000 2.069 273 N HA -0.187 4.555 4.740 0.003 0.000 0.191 273 N C 1.899 177.391 175.510 -0.030 0.000 1.031 273 N CA 1.928 54.962 53.050 -0.027 0.000 0.852 273 N CB 0.082 38.555 38.487 -0.023 0.000 1.018 273 N HN 0.217 nan 8.380 nan 0.000 0.423 274 S N 0.476 116.160 115.700 -0.027 0.000 2.382 274 S HA -0.037 4.435 4.470 0.003 0.000 0.228 274 S C 2.096 176.675 174.600 -0.034 0.000 1.027 274 S CA 1.076 59.260 58.200 -0.028 0.000 0.991 274 S CB -0.302 62.882 63.200 -0.026 0.000 0.823 274 S HN 0.582 nan 8.310 nan 0.000 0.469 275 A N 1.416 124.213 122.820 -0.038 0.000 1.902 275 A HA -0.030 4.292 4.320 0.003 0.000 0.217 275 A C 2.059 179.613 177.584 -0.050 0.000 1.181 275 A CA 1.131 53.140 52.037 -0.046 0.000 0.623 275 A CB -0.683 18.288 19.000 -0.048 0.000 0.818 275 A HN 0.472 nan 8.150 nan 0.000 0.443 276 I N -0.029 120.511 120.570 -0.050 0.000 2.142 276 I HA -0.259 3.913 4.170 0.003 0.000 0.240 276 I C 1.922 177.997 176.117 -0.068 0.000 1.078 276 I CA 1.640 62.901 61.300 -0.065 0.000 1.343 276 I CB -0.487 37.475 38.000 -0.063 0.000 1.046 276 I HN 0.251 nan 8.210 nan 0.000 0.405 277 D N 0.336 120.706 120.400 -0.050 0.000 2.144 277 D HA -0.205 4.437 4.640 0.003 0.000 0.199 277 D C 2.177 178.461 176.300 -0.027 0.000 0.984 277 D CA 1.078 55.056 54.000 -0.036 0.000 0.834 277 D CB -0.314 40.470 40.800 -0.025 0.000 0.955 277 D HN 0.258 nan 8.370 nan 0.000 0.465 278 R N 0.385 120.868 120.500 -0.029 0.000 2.081 278 R HA -0.070 4.272 4.340 0.003 0.000 0.235 278 R C 2.417 178.710 176.300 -0.011 0.000 1.131 278 R CA 0.827 56.916 56.100 -0.018 0.000 0.960 278 R CB -0.272 30.012 30.300 -0.026 0.000 0.856 278 R HN 0.133 nan 8.270 nan 0.000 0.436 279 I N 0.703 121.251 120.570 -0.037 0.000 2.142 279 I HA -0.312 3.860 4.170 0.003 0.000 0.240 279 I C 2.129 178.205 176.117 -0.068 0.000 1.078 279 I CA 1.312 62.586 61.300 -0.043 0.000 1.343 279 I CB -0.149 37.799 38.000 -0.088 0.000 1.046 279 I HN 0.237 nan 8.210 nan 0.000 0.405 280 L N 0.224 121.366 121.223 -0.136 0.000 2.291 280 L HA -0.202 4.140 4.340 0.003 0.000 0.214 280 L C 2.622 179.550 176.870 0.097 0.000 1.120 280 L CA 0.884 55.634 54.840 -0.150 0.000 0.799 280 L CB -0.454 41.536 42.059 -0.114 0.000 0.925 280 L HN 0.393 nan 8.230 nan 0.000 0.446 281 Q N -0.128 119.720 119.800 0.081 0.000 2.049 281 Q HA -0.000 4.342 4.340 0.003 0.000 0.198 281 Q C 0.690 176.772 176.000 0.136 0.000 0.971 281 Q CA 0.949 56.811 55.803 0.097 0.000 0.833 281 Q CB -0.001 28.768 28.738 0.052 0.000 0.896 281 Q HN 0.333 nan 8.270 nan 0.000 0.434 282 E N 0.000 120.286 120.200 0.143 0.000 2.725 282 E HA 0.000 4.352 4.350 0.003 0.000 0.291 282 E CA 0.000 56.497 56.400 0.162 0.000 0.976 282 E CB 0.000 29.745 29.700 0.076 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440