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 1s13_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.286 177.300 -0.023 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 10 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 11 Q N -0.260 119.527 119.800 -0.022 0.000 2.187 11 Q HA -0.001 4.335 4.340 -0.007 0.000 0.199 11 Q C -0.322 175.660 176.000 -0.030 0.000 0.957 11 Q CA 0.964 56.753 55.803 -0.024 0.000 0.857 11 Q CB 0.109 28.835 28.738 -0.020 0.000 0.929 11 Q HN 0.322 nan 8.270 nan 0.000 0.453 12 D N 0.916 121.296 120.400 -0.033 0.000 2.389 12 D HA -0.044 4.592 4.640 -0.007 0.000 0.247 12 D C 1.073 177.340 176.300 -0.056 0.000 1.128 12 D CA -0.067 53.908 54.000 -0.042 0.000 0.884 12 D CB 1.557 42.334 40.800 -0.039 0.000 1.194 12 D HN 0.149 nan 8.370 nan 0.000 0.441 13 L N 3.670 124.852 121.223 -0.069 0.000 2.043 13 L HA -0.281 4.055 4.340 -0.007 0.000 0.212 13 L C 2.281 179.069 176.870 -0.135 0.000 1.075 13 L CA 2.133 56.916 54.840 -0.095 0.000 0.752 13 L CB -0.965 41.035 42.059 -0.099 0.000 0.891 13 L HN 0.510 nan 8.230 nan 0.000 0.432 14 S N -1.678 113.951 115.700 -0.120 0.000 2.383 14 S HA -0.245 4.221 4.470 -0.007 0.000 0.229 14 S C 1.886 176.439 174.600 -0.078 0.000 1.030 14 S CA 1.573 59.703 58.200 -0.117 0.000 1.002 14 S CB -0.660 62.512 63.200 -0.046 0.000 0.829 14 S HN 0.685 nan 8.310 nan 0.000 0.467 15 E N 1.000 121.169 120.200 -0.053 0.000 2.190 15 E HA 0.199 4.545 4.350 -0.007 0.000 0.191 15 E C 2.392 178.970 176.600 -0.036 0.000 0.978 15 E CA 0.562 56.946 56.400 -0.028 0.000 0.839 15 E CB -0.235 29.453 29.700 -0.020 0.000 0.787 15 E HN 0.662 nan 8.360 nan 0.000 0.473 16 A N 1.242 124.030 122.820 -0.055 0.000 1.902 16 A HA -0.154 4.161 4.320 -0.007 0.000 0.217 16 A C 2.133 179.682 177.584 -0.057 0.000 1.181 16 A CA 0.953 52.960 52.037 -0.050 0.000 0.623 16 A CB -0.587 18.381 19.000 -0.053 0.000 0.818 16 A HN 0.153 nan 8.150 nan 0.000 0.443 17 L N -0.705 120.452 121.223 -0.109 0.000 2.046 17 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 17 L C 2.672 179.553 176.870 0.019 0.000 1.077 17 L CA 1.923 56.688 54.840 -0.126 0.000 0.747 17 L CB -0.357 41.418 42.059 -0.472 0.000 0.896 17 L HN 0.486 nan 8.230 nan 0.000 0.432 18 K N 0.207 120.633 120.400 0.043 0.000 2.057 18 K HA -0.249 4.067 4.320 -0.007 0.000 0.207 18 K C 2.049 178.674 176.600 0.041 0.000 1.049 18 K CA 1.674 58.032 56.287 0.117 0.000 0.931 18 K CB 0.030 32.588 32.500 0.097 0.000 0.714 18 K HN 0.276 nan 8.250 nan 0.000 0.440 19 E N -0.371 119.833 120.200 0.006 0.000 2.076 19 E HA -0.105 4.241 4.350 -0.007 0.000 0.190 19 E C 1.693 178.277 176.600 -0.027 0.000 0.979 19 E CA 0.764 57.156 56.400 -0.013 0.000 0.807 19 E CB -0.036 29.655 29.700 -0.015 0.000 0.761 19 E HN 0.412 nan 8.360 nan 0.000 0.454 20 A N 0.458 123.262 122.820 -0.027 0.000 2.067 20 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 20 A C 2.194 179.732 177.584 -0.077 0.000 1.158 20 A CA 1.751 53.764 52.037 -0.040 0.000 0.661 20 A CB -0.530 18.454 19.000 -0.028 0.000 0.801 20 A HN 0.421 nan 8.150 nan 0.000 0.452 21 T N -3.264 111.235 114.554 -0.093 0.000 3.086 21 T HA 0.157 4.502 4.350 -0.007 0.000 0.250 21 T C 1.496 176.024 174.700 -0.286 0.000 1.074 21 T CA 0.650 62.586 62.100 -0.274 0.000 0.988 21 T CB 0.057 68.754 68.868 -0.285 0.000 0.988 21 T HN 0.472 nan 8.240 nan 0.000 0.530 22 K N 1.652 121.976 120.400 -0.128 0.000 2.044 22 K HA -0.234 4.081 4.320 -0.007 0.000 0.210 22 K C 2.238 178.798 176.600 -0.067 0.000 1.049 22 K CA 1.786 58.025 56.287 -0.080 0.000 0.927 22 K CB -0.171 32.300 32.500 -0.049 0.000 0.713 22 K HN 0.574 nan 8.250 nan 0.000 0.443 23 E N 0.292 120.438 120.200 -0.089 0.000 2.017 23 E HA -0.174 4.171 4.350 -0.007 0.000 0.193 23 E C 1.940 178.487 176.600 -0.087 0.000 0.997 23 E CA 1.901 58.262 56.400 -0.066 0.000 0.804 23 E CB -0.029 29.635 29.700 -0.061 0.000 0.757 23 E HN 0.300 nan 8.360 nan 0.000 0.448 24 V N -0.602 119.193 119.914 -0.199 0.000 2.594 24 V HA -0.200 3.916 4.120 -0.007 0.000 0.253 24 V C 2.519 178.510 176.094 -0.172 0.000 1.069 24 V CA 2.135 64.308 62.300 -0.212 0.000 1.082 24 V CB -0.918 30.706 31.823 -0.331 0.000 0.680 24 V HN 0.380 nan 8.190 nan 0.000 0.469 25 H N 1.321 120.170 119.070 -0.368 0.000 2.389 25 H HA -0.103 4.449 4.556 -0.007 0.000 0.299 25 H C 2.209 177.591 175.328 0.091 0.000 1.081 25 H CA 2.188 58.230 56.048 -0.009 0.000 1.345 25 H CB -0.224 29.539 29.762 0.001 0.000 1.393 25 H HN 0.486 nan 8.280 nan 0.000 0.520 26 T N 1.008 115.666 114.554 0.173 0.000 2.915 26 T HA -0.110 4.236 4.350 -0.007 0.000 0.269 26 T C 2.030 176.776 174.700 0.076 0.000 1.071 26 T CA 1.137 63.319 62.100 0.136 0.000 1.132 26 T CB -0.022 68.900 68.868 0.089 0.000 0.878 26 T HN 0.489 nan 8.240 nan 0.000 0.479 27 Q N 0.370 120.206 119.800 0.061 0.000 2.123 27 Q HA 0.071 4.406 4.340 -0.007 0.000 0.199 27 Q C 2.730 178.791 176.000 0.101 0.000 0.966 27 Q CA 1.138 56.983 55.803 0.069 0.000 0.845 27 Q CB -0.235 28.539 28.738 0.060 0.000 0.907 27 Q HN 0.546 nan 8.270 nan 0.000 0.439 28 A N 1.693 124.581 122.820 0.114 0.000 1.858 28 A HA -0.248 4.068 4.320 -0.007 0.000 0.216 28 A C 1.837 179.466 177.584 0.075 0.000 1.190 28 A CA 1.614 53.751 52.037 0.167 0.000 0.617 28 A CB -0.511 18.577 19.000 0.147 0.000 0.827 28 A HN 0.342 nan 8.150 nan 0.000 0.443 29 E N -0.145 120.050 120.200 -0.007 0.000 2.160 29 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 29 E C 1.218 177.829 176.600 0.018 0.000 0.991 29 E CA 1.309 57.707 56.400 -0.004 0.000 0.810 29 E CB -0.269 29.458 29.700 0.044 0.000 0.742 29 E HN 0.559 nan 8.360 nan 0.000 0.466 30 N N 0.270 118.997 118.700 0.045 0.000 2.461 30 N HA 0.056 4.791 4.740 -0.007 0.000 0.188 30 N C -0.424 175.122 175.510 0.061 0.000 1.134 30 N CA 0.265 53.343 53.050 0.047 0.000 0.878 30 N CB 0.282 38.799 38.487 0.050 0.000 0.972 30 N HN 0.075 nan 8.380 nan 0.000 0.456 31 A N 0.713 123.583 122.820 0.085 0.000 2.491 31 A HA 0.015 4.331 4.320 -0.007 0.000 0.261 31 A C 1.466 179.104 177.584 0.091 0.000 1.101 31 A CA -0.269 51.846 52.037 0.131 0.000 0.772 31 A CB 0.019 19.170 19.000 0.250 0.000 1.043 31 A HN 0.419 nan 8.150 nan 0.000 0.501 32 E N 2.670 122.932 120.200 0.103 0.000 2.068 32 E HA -0.303 4.043 4.350 -0.007 0.000 0.207 32 E C 1.396 178.044 176.600 0.080 0.000 1.032 32 E CA 2.233 58.682 56.400 0.083 0.000 0.839 32 E CB -0.286 29.471 29.700 0.096 0.000 0.758 32 E HN 0.845 nan 8.360 nan 0.000 0.457 33 F N 0.547 120.508 119.950 0.018 0.000 2.091 33 F HA -0.220 4.303 4.527 -0.007 0.000 0.299 33 F C 2.297 178.077 175.800 -0.033 0.000 1.103 33 F CA 2.069 60.074 58.000 0.009 0.000 1.228 33 F CB -0.316 38.701 39.000 0.029 0.000 0.984 33 F HN 0.169 nan 8.300 nan 0.000 0.477 34 M N 0.277 119.735 119.600 -0.236 0.000 2.349 34 M HA 0.003 4.479 4.480 -0.007 0.000 0.266 34 M C 2.250 178.432 176.300 -0.197 0.000 1.076 34 M CA 1.292 56.351 55.300 -0.401 0.000 1.126 34 M CB -0.639 31.686 32.600 -0.458 0.000 1.392 34 M HN 0.155 nan 8.290 nan 0.000 0.440 35 R N -0.475 119.963 120.500 -0.104 0.000 2.073 35 R HA -0.045 4.291 4.340 -0.007 0.000 0.229 35 R C 1.721 177.989 176.300 -0.053 0.000 1.120 35 R CA 1.830 57.902 56.100 -0.047 0.000 0.967 35 R CB -0.249 30.044 30.300 -0.011 0.000 0.862 35 R HN 0.544 nan 8.270 nan 0.000 0.436 36 N N -0.639 118.008 118.700 -0.088 0.000 2.309 36 N HA -0.165 4.571 4.740 -0.007 0.000 0.182 36 N C 1.368 176.798 175.510 -0.133 0.000 1.018 36 N CA 0.765 53.754 53.050 -0.102 0.000 0.876 36 N CB -0.091 38.331 38.487 -0.107 0.000 0.972 36 N HN 0.108 nan 8.380 nan 0.000 0.434 37 F N 2.191 121.937 119.950 -0.340 0.000 2.128 37 F HA -0.056 4.466 4.527 -0.008 0.000 0.295 37 F C 2.237 177.927 175.800 -0.183 0.000 1.100 37 F CA 1.307 59.116 58.000 -0.318 0.000 1.260 37 F CB -0.232 38.492 39.000 -0.461 0.000 1.009 37 F HN -0.031 nan 8.300 nan 0.000 0.476 38 Q N -0.303 119.594 119.800 0.163 0.000 2.364 38 Q HA -0.147 4.189 4.340 -0.007 0.000 0.209 38 Q C 1.067 177.087 176.000 0.033 0.000 0.977 38 Q CA 0.868 56.733 55.803 0.104 0.000 0.885 38 Q CB -0.134 28.630 28.738 0.042 0.000 0.941 38 Q HN 0.214 nan 8.270 nan 0.000 0.464 39 K N -0.672 119.721 120.400 -0.012 0.000 2.446 39 K HA 0.165 4.481 4.320 -0.007 0.000 0.203 39 K C 0.980 177.539 176.600 -0.068 0.000 1.027 39 K CA 0.613 56.880 56.287 -0.035 0.000 1.166 39 K CB 0.981 33.460 32.500 -0.035 0.000 0.869 39 K HN 0.324 nan 8.250 nan 0.000 0.504 40 G N 1.901 110.639 108.800 -0.103 0.000 2.498 40 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.229 40 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.229 40 G C 0.067 174.837 174.900 -0.217 0.000 1.156 40 G CA 0.153 45.162 45.100 -0.152 0.000 0.680 40 G HN 0.510 nan 8.290 nan 0.000 0.512 41 Q N 0.437 120.133 119.800 -0.174 0.000 2.283 41 Q HA 0.547 4.883 4.340 -0.007 0.000 0.269 41 Q C -0.445 175.401 176.000 -0.258 0.000 1.187 41 Q CA 0.311 56.011 55.803 -0.172 0.000 0.922 41 Q CB 1.407 30.081 28.738 -0.107 0.000 1.323 41 Q HN 0.953 nan 8.270 nan 0.000 0.432 42 V N 2.772 122.508 119.914 -0.296 0.000 2.697 42 V HA 0.338 4.454 4.120 -0.007 0.000 0.300 42 V C -0.270 175.709 176.094 -0.192 0.000 1.115 42 V CA -0.260 61.828 62.300 -0.353 0.000 0.912 42 V CB 2.349 33.680 31.823 -0.821 0.000 1.024 42 V HN 0.951 nan 8.190 nan 0.000 0.431 43 T N 3.089 117.602 114.554 -0.069 0.000 2.828 43 T HA 0.362 4.708 4.350 -0.007 0.000 0.290 43 T C 1.052 175.764 174.700 0.020 0.000 1.019 43 T CA -0.070 62.023 62.100 -0.011 0.000 1.031 43 T CB 1.148 70.037 68.868 0.034 0.000 1.001 43 T HN 0.730 nan 8.240 nan 0.000 0.531 44 R N 0.018 120.537 120.500 0.033 0.000 2.092 44 R HA -0.060 4.276 4.340 -0.007 0.000 0.231 44 R C 1.696 178.023 176.300 0.044 0.000 1.119 44 R CA 1.460 57.596 56.100 0.060 0.000 0.970 44 R CB -0.204 30.168 30.300 0.120 0.000 0.864 44 R HN 0.693 nan 8.270 nan 0.000 0.440 45 D N -1.019 119.410 120.400 0.049 0.000 2.219 45 D HA -0.082 4.554 4.640 -0.007 0.000 0.205 45 D C 1.654 178.003 176.300 0.082 0.000 0.970 45 D CA 1.355 55.381 54.000 0.044 0.000 0.851 45 D CB -0.191 40.640 40.800 0.051 0.000 0.943 45 D HN 0.423 nan 8.370 nan 0.000 0.488 46 G N -0.162 108.721 108.800 0.139 0.000 2.408 46 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.215 46 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.215 46 G C 1.374 176.446 174.900 0.286 0.000 1.156 46 G CA -0.133 45.121 45.100 0.257 0.000 0.793 46 G HN 0.196 nan 8.290 nan 0.000 0.535 47 F N 1.384 121.360 119.950 0.043 0.000 2.259 47 F HA 0.177 4.699 4.527 -0.008 0.000 0.298 47 F C 2.546 178.223 175.800 -0.205 0.000 1.088 47 F CA 1.125 59.107 58.000 -0.031 0.000 1.358 47 F CB 0.130 38.992 39.000 -0.230 0.000 1.040 47 F HN 0.017 nan 8.300 nan 0.000 0.505 48 K N 0.091 120.380 120.400 -0.185 0.000 2.097 48 K HA -0.105 4.211 4.320 -0.007 0.000 0.205 48 K C 2.054 178.666 176.600 0.019 0.000 1.050 48 K CA 1.452 57.633 56.287 -0.176 0.000 0.938 48 K CB -0.310 32.100 32.500 -0.150 0.000 0.718 48 K HN 0.309 nan 8.250 nan 0.000 0.442 49 L N 0.860 122.106 121.223 0.038 0.000 2.131 49 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 49 L C 2.362 179.221 176.870 -0.018 0.000 1.092 49 L CA 0.900 55.769 54.840 0.048 0.000 0.759 49 L CB -0.542 41.528 42.059 0.018 0.000 0.903 49 L HN 0.125 nan 8.230 nan 0.000 0.435 50 V N -4.508 115.361 119.914 -0.076 0.000 2.591 50 V HA -0.155 3.961 4.120 -0.007 0.000 0.249 50 V C 2.423 178.380 176.094 -0.228 0.000 1.053 50 V CA 0.782 63.026 62.300 -0.093 0.000 1.068 50 V CB -0.399 31.411 31.823 -0.022 0.000 0.689 50 V HN 0.249 nan 8.190 nan 0.000 0.462 51 M N 1.192 120.571 119.600 -0.369 0.000 2.175 51 M HA 0.083 4.559 4.480 -0.007 0.000 0.264 51 M C 2.448 178.644 176.300 -0.173 0.000 1.063 51 M CA 2.038 57.119 55.300 -0.365 0.000 1.119 51 M CB -1.493 30.871 32.600 -0.394 0.000 1.377 51 M HN 0.548 nan 8.290 nan 0.000 0.415 52 A N -0.276 122.510 122.820 -0.057 0.000 1.898 52 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 52 A C 2.503 180.152 177.584 0.109 0.000 1.181 52 A CA 1.961 54.004 52.037 0.011 0.000 0.620 52 A CB -0.783 18.256 19.000 0.066 0.000 0.819 52 A HN 0.454 nan 8.150 nan 0.000 0.442 53 S N 0.162 115.907 115.700 0.075 0.000 2.353 53 S HA -0.158 4.308 4.470 -0.007 0.000 0.222 53 S C 1.848 176.443 174.600 -0.008 0.000 1.035 53 S CA 1.643 59.891 58.200 0.080 0.000 1.025 53 S CB -0.564 62.643 63.200 0.012 0.000 0.902 53 S HN 0.503 nan 8.310 nan 0.000 0.440 54 L N -0.109 121.047 121.223 -0.112 0.000 2.042 54 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 54 L C 2.375 179.205 176.870 -0.067 0.000 1.076 54 L CA 1.683 56.421 54.840 -0.169 0.000 0.749 54 L CB -0.667 41.096 42.059 -0.493 0.000 0.893 54 L HN 0.344 nan 8.230 nan 0.000 0.432 55 Y N 0.666 120.842 120.300 -0.206 0.000 2.097 55 Y HA -0.331 4.214 4.550 -0.007 0.000 0.282 55 Y C 2.631 178.438 175.900 -0.155 0.000 1.152 55 Y CA 2.037 60.016 58.100 -0.201 0.000 1.136 55 Y CB -0.549 37.728 38.460 -0.304 0.000 0.975 55 Y HN 0.200 nan 8.280 nan 0.000 0.498 56 H N -0.576 118.392 119.070 -0.169 0.000 2.353 56 H HA -0.127 4.426 4.556 -0.006 0.000 0.300 56 H C 2.339 177.487 175.328 -0.300 0.000 1.090 56 H CA 2.069 57.966 56.048 -0.251 0.000 1.327 56 H CB -0.293 29.469 29.762 0.001 0.000 1.383 56 H HN 0.335 nan 8.280 nan 0.000 0.508 57 I N -0.208 120.233 120.570 -0.214 0.000 2.127 57 I HA -0.344 3.822 4.170 -0.007 0.000 0.241 57 I C 1.657 177.490 176.117 -0.473 0.000 1.075 57 I CA 1.491 62.481 61.300 -0.516 0.000 1.334 57 I CB -0.315 37.234 38.000 -0.753 0.000 1.040 57 I HN 0.262 nan 8.210 nan 0.000 0.405 58 Y N -0.041 120.071 120.300 -0.312 0.000 2.352 58 Y HA -0.151 4.396 4.550 -0.004 0.000 0.292 58 Y C 2.436 178.216 175.900 -0.200 0.000 1.136 58 Y CA 0.968 58.938 58.100 -0.217 0.000 1.227 58 Y CB -0.471 37.909 38.460 -0.133 0.000 0.991 58 Y HN -0.083 nan 8.280 nan 0.000 0.545 59 V N -0.538 119.267 119.914 -0.183 0.000 2.295 59 V HA -0.338 3.778 4.120 -0.007 0.000 0.246 59 V C 2.471 178.496 176.094 -0.116 0.000 1.049 59 V CA 1.773 63.954 62.300 -0.197 0.000 1.024 59 V CB -1.226 30.356 31.823 -0.401 0.000 0.648 59 V HN 0.448 nan 8.190 nan 0.000 0.447 60 A N -0.275 122.430 122.820 -0.191 0.000 1.877 60 A HA -0.219 4.097 4.320 -0.007 0.000 0.216 60 A C 2.163 179.582 177.584 -0.275 0.000 1.186 60 A CA 2.231 54.092 52.037 -0.293 0.000 0.620 60 A CB -0.661 18.051 19.000 -0.479 0.000 0.822 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 L N 0.237 121.308 121.223 -0.253 0.000 2.046 61 L HA -0.142 4.193 4.340 -0.007 0.000 0.208 61 L C 2.147 179.014 176.870 -0.006 0.000 1.077 61 L CA 2.446 57.182 54.840 -0.173 0.000 0.747 61 L CB -0.632 41.281 42.059 -0.243 0.000 0.896 61 L HN 0.528 nan 8.230 nan 0.000 0.432 62 E N -0.778 119.474 120.200 0.086 0.000 2.274 62 E HA -0.188 4.158 4.350 -0.007 0.000 0.194 62 E C 1.929 178.595 176.600 0.110 0.000 0.996 62 E CA 0.901 57.410 56.400 0.182 0.000 0.840 62 E CB -0.029 29.820 29.700 0.249 0.000 0.772 62 E HN 0.654 nan 8.360 nan 0.000 0.491 63 E N 0.827 121.060 120.200 0.055 0.000 2.046 63 E HA -0.154 4.192 4.350 -0.007 0.000 0.190 63 E C 1.953 178.572 176.600 0.032 0.000 0.982 63 E CA 0.690 57.125 56.400 0.058 0.000 0.800 63 E CB 0.174 29.932 29.700 0.097 0.000 0.756 63 E HN 0.133 nan 8.360 nan 0.000 0.449 64 E N 0.598 120.794 120.200 -0.005 0.000 2.150 64 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 64 E C 2.096 178.615 176.600 -0.136 0.000 0.985 64 E CA 0.649 57.016 56.400 -0.056 0.000 0.814 64 E CB -0.131 29.510 29.700 -0.098 0.000 0.752 64 E HN 0.367 nan 8.360 nan 0.000 0.466 65 I N 1.101 121.601 120.570 -0.117 0.000 2.315 65 I HA -0.208 3.958 4.170 -0.007 0.000 0.248 65 I C 2.293 178.377 176.117 -0.055 0.000 1.117 65 I CA 0.873 62.066 61.300 -0.178 0.000 1.404 65 I CB -0.081 37.988 38.000 0.115 0.000 1.071 65 I HN -0.026 nan 8.210 nan 0.000 0.419 66 E N 0.705 120.924 120.200 0.032 0.000 2.077 66 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 66 E C 2.172 178.736 176.600 -0.061 0.000 0.989 66 E CA 0.948 57.360 56.400 0.020 0.000 0.800 66 E CB -0.312 29.425 29.700 0.062 0.000 0.746 66 E HN 0.382 nan 8.360 nan 0.000 0.452 67 R N 0.696 121.163 120.500 -0.055 0.000 2.096 67 R HA -0.103 4.233 4.340 -0.007 0.000 0.235 67 R C 0.622 176.870 176.300 -0.087 0.000 1.127 67 R CA 1.581 57.645 56.100 -0.059 0.000 0.968 67 R CB -0.022 30.254 30.300 -0.041 0.000 0.861 67 R HN 0.073 nan 8.270 nan 0.000 0.440 68 N N 0.311 118.933 118.700 -0.130 0.000 2.214 68 N HA -0.007 4.729 4.740 -0.007 0.000 0.214 68 N C 0.693 176.145 175.510 -0.096 0.000 1.132 68 N CA -0.123 52.860 53.050 -0.112 0.000 0.856 68 N CB 0.652 39.057 38.487 -0.136 0.000 1.020 68 N HN 0.272 nan 8.380 nan 0.000 0.509 69 K N 1.153 121.420 120.400 -0.222 0.000 2.173 69 K HA -0.211 4.105 4.320 -0.007 0.000 0.207 69 K C 0.682 177.113 176.600 -0.282 0.000 1.046 69 K CA 1.454 57.451 56.287 -0.483 0.000 0.929 69 K CB -0.084 31.828 32.500 -0.980 0.000 0.720 69 K HN 0.358 nan 8.250 nan 0.000 0.453 70 E N 1.083 121.190 120.200 -0.156 0.000 2.476 70 E HA 0.039 4.384 4.350 -0.007 0.000 0.199 70 E C -0.052 176.534 176.600 -0.024 0.000 1.021 70 E CA -0.267 56.084 56.400 -0.083 0.000 0.907 70 E CB 0.691 30.349 29.700 -0.071 0.000 0.974 70 E HN 0.222 nan 8.360 nan 0.000 0.489 71 S N 2.442 118.145 115.700 0.005 0.000 2.533 71 S HA 0.042 4.508 4.470 -0.007 0.000 0.282 71 S C -1.349 173.283 174.600 0.055 0.000 1.304 71 S CA -1.396 56.825 58.200 0.034 0.000 1.063 71 S CB 0.800 64.032 63.200 0.053 0.000 0.881 71 S HN -0.050 nan 8.310 nan 0.000 0.493 72 P HA -0.091 nan 4.420 nan 0.000 0.222 72 P C 1.403 178.727 177.300 0.041 0.000 1.147 72 P CA 1.084 64.198 63.100 0.024 0.000 0.790 72 P CB -0.383 31.325 31.700 0.013 0.000 0.780 73 V N -6.139 113.820 119.914 0.076 0.000 3.380 73 V HA 0.072 4.188 4.120 -0.007 0.000 0.268 73 V C 1.610 177.816 176.094 0.186 0.000 1.168 73 V CA 1.088 63.450 62.300 0.103 0.000 1.156 73 V CB -1.389 30.500 31.823 0.110 0.000 0.785 73 V HN -0.045 nan 8.190 nan 0.000 0.487 74 F N -0.311 119.647 119.950 0.014 0.000 2.839 74 F HA 0.604 5.126 4.527 -0.008 0.000 0.355 74 F C 2.220 178.035 175.800 0.025 0.000 0.904 74 F CA 0.387 58.409 58.000 0.037 0.000 1.098 74 F CB 0.054 39.089 39.000 0.057 0.000 0.982 74 F HN 0.076 nan 8.300 nan 0.000 0.600 75 A N 1.668 124.540 122.820 0.087 0.000 1.929 75 A HA -0.231 4.085 4.320 -0.007 0.000 0.221 75 A C -0.442 177.086 177.584 -0.093 0.000 1.211 75 A CA 2.615 54.659 52.037 0.012 0.000 0.657 75 A CB -2.178 16.816 19.000 -0.009 0.000 0.827 75 A HN 0.366 nan 8.150 nan 0.000 0.462 76 P HA -0.114 nan 4.420 nan 0.000 0.217 76 P C 1.135 178.269 177.300 -0.276 0.000 1.148 76 P CA 1.844 64.834 63.100 -0.184 0.000 0.828 76 P CB -0.184 31.425 31.700 -0.150 0.000 0.783 77 V N -5.951 113.720 119.914 -0.404 0.000 3.342 77 V HA 0.197 4.312 4.120 -0.007 0.000 0.322 77 V C 0.170 176.176 176.094 -0.146 0.000 1.370 77 V CA -0.665 61.417 62.300 -0.364 0.000 1.170 77 V CB -1.714 29.715 31.823 -0.657 0.000 1.101 77 V HN -0.060 nan 8.190 nan 0.000 0.442 78 Y N 1.947 122.024 120.300 -0.371 0.000 2.585 78 Y HA 0.598 5.144 4.550 -0.005 0.000 0.354 78 Y C -0.631 175.061 175.900 -0.347 0.000 1.024 78 Y CA -1.885 56.163 58.100 -0.085 0.000 1.321 78 Y CB 0.293 38.754 38.460 0.002 0.000 1.151 78 Y HN 0.287 nan 8.280 nan 0.000 0.525 79 F N 8.946 128.849 119.950 -0.078 0.000 2.531 79 F HA 0.322 4.844 4.527 -0.007 0.000 0.333 79 F C -1.592 174.056 175.800 -0.254 0.000 1.292 79 F CA -2.112 55.822 58.000 -0.109 0.000 1.184 79 F CB 0.754 39.878 39.000 0.207 0.000 1.426 79 F HN 0.391 nan 8.300 nan 0.000 0.559 80 P HA -0.220 nan 4.420 nan 0.000 0.214 80 P C 1.251 178.552 177.300 0.002 0.000 1.163 80 P CA 1.786 64.728 63.100 -0.263 0.000 0.889 80 P CB 0.557 31.996 31.700 -0.435 0.000 0.790 81 E N 0.196 120.398 120.200 0.003 0.000 2.047 81 E HA -0.159 4.187 4.350 -0.007 0.000 0.191 81 E C 2.017 178.681 176.600 0.107 0.000 0.987 81 E CA 1.218 57.683 56.400 0.108 0.000 0.799 81 E CB -0.555 29.175 29.700 0.050 0.000 0.752 81 E HN 0.351 nan 8.360 nan 0.000 0.449 82 E N 0.265 120.471 120.200 0.009 0.000 2.150 82 E HA -0.043 4.303 4.350 -0.007 0.000 0.193 82 E C 1.967 178.427 176.600 -0.233 0.000 0.985 82 E CA 0.673 56.958 56.400 -0.193 0.000 0.814 82 E CB 0.014 29.447 29.700 -0.445 0.000 0.752 82 E HN 0.202 nan 8.360 nan 0.000 0.466 83 L N 0.181 121.315 121.223 -0.148 0.000 2.642 83 L HA 0.127 4.463 4.340 -0.007 0.000 0.233 83 L C 0.661 177.515 176.870 -0.027 0.000 1.077 83 L CA -0.335 54.403 54.840 -0.170 0.000 0.879 83 L CB -0.234 41.442 42.059 -0.639 0.000 1.151 83 L HN 0.281 nan 8.230 nan 0.000 0.495 84 H N 0.732 119.787 119.070 -0.025 0.000 3.152 84 H HA -0.085 4.466 4.556 -0.008 0.000 0.319 84 H C 0.226 175.542 175.328 -0.020 0.000 0.994 84 H CA 0.428 56.510 56.048 0.056 0.000 1.370 84 H CB 0.875 30.659 29.762 0.036 0.000 1.322 84 H HN 0.044 nan 8.280 nan 0.000 0.590 85 R N 2.120 122.606 120.500 -0.023 0.000 2.521 85 R HA 0.093 4.429 4.340 -0.007 0.000 0.289 85 R C 2.208 178.435 176.300 -0.123 0.000 0.936 85 R CA 0.144 56.075 56.100 -0.281 0.000 1.089 85 R CB 0.178 30.098 30.300 -0.633 0.000 1.348 85 R HN 0.745 nan 8.270 nan 0.000 0.536 86 K N 0.317 120.748 120.400 0.051 0.000 2.032 86 K HA -0.114 4.201 4.320 -0.007 0.000 0.209 86 K C 1.702 178.375 176.600 0.120 0.000 1.048 86 K CA 1.731 58.081 56.287 0.104 0.000 0.927 86 K CB -0.105 32.479 32.500 0.141 0.000 0.712 86 K HN 0.167 nan 8.250 nan 0.000 0.441 87 A N 1.133 124.038 122.820 0.141 0.000 1.865 87 A HA -0.186 4.130 4.320 -0.007 0.000 0.217 87 A C 2.372 179.964 177.584 0.014 0.000 1.191 87 A CA 2.266 54.369 52.037 0.110 0.000 0.623 87 A CB -1.059 18.046 19.000 0.175 0.000 0.826 87 A HN 0.525 nan 8.150 nan 0.000 0.444 88 A N -0.550 122.234 122.820 -0.060 0.000 1.908 88 A HA -0.087 4.229 4.320 -0.007 0.000 0.218 88 A C 2.192 179.742 177.584 -0.057 0.000 1.181 88 A CA 1.632 53.612 52.037 -0.096 0.000 0.627 88 A CB -0.639 18.239 19.000 -0.203 0.000 0.818 88 A HN 0.490 nan 8.150 nan 0.000 0.445 89 L N -0.986 120.212 121.223 -0.042 0.000 2.141 89 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 89 L C 2.565 179.307 176.870 -0.214 0.000 1.094 89 L CA 1.432 56.228 54.840 -0.072 0.000 0.763 89 L CB -0.440 41.611 42.059 -0.014 0.000 0.908 89 L HN 0.480 nan 8.230 nan 0.000 0.437 90 E N -0.641 119.449 120.200 -0.183 0.000 2.072 90 E HA -0.224 4.122 4.350 -0.007 0.000 0.191 90 E C 2.299 178.626 176.600 -0.454 0.000 0.985 90 E CA 0.880 57.019 56.400 -0.435 0.000 0.801 90 E CB 0.052 29.742 29.700 -0.017 0.000 0.750 90 E HN 0.428 nan 8.360 nan 0.000 0.452 91 Q N 0.755 120.442 119.800 -0.188 0.000 2.061 91 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 91 Q C 1.737 177.675 176.000 -0.103 0.000 0.984 91 Q CA 1.226 56.960 55.803 -0.115 0.000 0.846 91 Q CB -0.242 28.463 28.738 -0.056 0.000 0.902 91 Q HN 0.332 nan 8.270 nan 0.000 0.421 92 D N 0.386 120.752 120.400 -0.057 0.000 2.097 92 D HA -0.110 4.526 4.640 -0.007 0.000 0.197 92 D C 2.009 178.421 176.300 0.187 0.000 0.984 92 D CA 0.572 54.656 54.000 0.139 0.000 0.826 92 D CB -0.119 40.842 40.800 0.268 0.000 0.973 92 D HN 0.083 nan 8.370 nan 0.000 0.460 93 L N 0.991 122.117 121.223 -0.161 0.000 2.191 93 L HA -0.067 4.269 4.340 -0.007 0.000 0.212 93 L C 2.306 178.974 176.870 -0.337 0.000 1.103 93 L CA 0.952 55.619 54.840 -0.288 0.000 0.769 93 L CB -0.954 40.504 42.059 -1.002 0.000 0.908 93 L HN -0.059 nan 8.230 nan 0.000 0.438 94 A N -1.448 121.059 122.820 -0.521 0.000 1.930 94 A HA -0.246 4.070 4.320 -0.007 0.000 0.217 94 A C 2.232 179.837 177.584 0.035 0.000 1.175 94 A CA 1.559 53.488 52.037 -0.180 0.000 0.627 94 A CB -0.805 18.152 19.000 -0.073 0.000 0.815 94 A HN 0.414 nan 8.150 nan 0.000 0.443 95 F N -1.061 118.814 119.950 -0.125 0.000 2.098 95 F HA -0.056 4.469 4.527 -0.003 0.000 0.294 95 F C 1.895 177.576 175.800 -0.199 0.000 1.107 95 F CA 1.348 59.224 58.000 -0.208 0.000 1.234 95 F CB -0.495 38.282 39.000 -0.372 0.000 1.002 95 F HN 0.337 nan 8.300 nan 0.000 0.472 96 W N -1.436 119.820 121.300 -0.074 0.000 2.467 96 W HA -0.103 4.555 4.660 -0.004 0.000 0.275 96 W C 1.253 177.594 176.519 -0.296 0.000 1.239 96 W CA 0.918 58.139 57.345 -0.206 0.000 1.266 96 W CB -0.390 29.110 29.460 0.066 0.000 1.112 96 W HN 0.053 nan 8.180 nan 0.000 0.576 97 Y N -0.421 119.954 120.300 0.125 0.000 2.527 97 Y HA 0.420 4.965 4.550 -0.008 0.000 0.247 97 Y C 1.231 177.197 175.900 0.110 0.000 1.138 97 Y CA 0.094 58.275 58.100 0.135 0.000 1.228 97 Y CB 0.406 38.995 38.460 0.214 0.000 1.252 97 Y HN -0.099 nan 8.280 nan 0.000 0.531 98 G N 1.550 110.446 108.800 0.161 0.000 2.795 98 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.664 98 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.664 98 G C -1.815 173.231 174.900 0.243 0.000 1.381 98 G CA -0.489 44.690 45.100 0.131 0.000 0.853 98 G HN 0.052 nan 8.290 nan 0.000 0.545 99 P HA -0.111 nan 4.420 nan 0.000 0.221 99 P C 1.048 178.445 177.300 0.162 0.000 1.145 99 P CA 1.240 64.460 63.100 0.200 0.000 0.795 99 P CB 0.064 31.827 31.700 0.105 0.000 0.775 100 R N -0.167 120.400 120.500 0.112 0.000 2.702 100 R HA 0.091 4.427 4.340 -0.007 0.000 0.314 100 R C 1.928 178.215 176.300 -0.021 0.000 1.152 100 R CA -0.345 55.745 56.100 -0.017 0.000 1.097 100 R CB -0.510 29.786 30.300 -0.006 0.000 1.343 100 R HN 0.393 nan 8.270 nan 0.000 0.575 101 W N 1.144 122.445 121.300 0.003 0.000 2.304 101 W HA -0.279 4.377 4.660 -0.006 0.000 0.315 101 W C 0.846 177.271 176.519 -0.157 0.000 1.233 101 W CA 0.958 58.279 57.345 -0.041 0.000 1.261 101 W CB -0.920 28.509 29.460 -0.051 0.000 1.150 101 W HN 0.177 nan 8.180 nan 0.000 0.494 102 Q N 0.877 120.107 119.800 -0.950 0.000 2.248 102 Q HA -0.207 4.129 4.340 -0.007 0.000 0.208 102 Q C 1.885 177.669 176.000 -0.361 0.000 0.984 102 Q CA 2.297 57.583 55.803 -0.862 0.000 0.875 102 Q CB -0.321 27.745 28.738 -1.121 0.000 0.910 102 Q HN 0.595 nan 8.270 nan 0.000 0.433 103 E N -0.556 119.495 120.200 -0.248 0.000 2.447 103 E HA -0.005 4.341 4.350 -0.007 0.000 0.195 103 E C 1.388 177.963 176.600 -0.042 0.000 1.028 103 E CA 0.262 56.590 56.400 -0.120 0.000 0.876 103 E CB 0.629 30.273 29.700 -0.093 0.000 0.885 103 E HN 0.058 nan 8.360 nan 0.000 0.500 104 V N 1.424 121.327 119.914 -0.019 0.000 3.604 104 V HA 0.177 4.293 4.120 -0.007 0.000 0.277 104 V C 0.499 176.606 176.094 0.021 0.000 1.399 104 V CA -0.317 62.019 62.300 0.060 0.000 1.034 104 V CB 0.188 32.108 31.823 0.162 0.000 0.824 104 V HN 0.171 nan 8.190 nan 0.000 0.439 105 I N 1.717 122.191 120.570 -0.161 0.000 2.692 105 I HA 0.407 4.573 4.170 -0.007 0.000 0.284 105 I C -1.850 174.271 176.117 0.005 0.000 1.159 105 I CA -1.500 59.597 61.300 -0.338 0.000 1.423 105 I CB 0.238 37.991 38.000 -0.412 0.000 1.380 105 I HN 0.092 nan 8.210 nan 0.000 0.580 106 P HA 0.113 nan 4.420 nan 0.000 0.277 106 P C -1.445 176.012 177.300 0.262 0.000 1.240 106 P CA 0.047 63.241 63.100 0.156 0.000 0.798 106 P CB 0.783 32.564 31.700 0.136 0.000 0.979 107 Y N 1.554 121.843 120.300 -0.018 0.000 2.592 107 Y HA 0.210 4.756 4.550 -0.007 0.000 0.354 107 Y C 0.070 175.886 175.900 -0.140 0.000 1.063 107 Y CA -0.675 57.302 58.100 -0.205 0.000 1.205 107 Y CB 0.004 38.302 38.460 -0.271 0.000 1.106 107 Y HN 0.376 nan 8.280 nan 0.000 0.649 108 T N 1.200 115.592 114.554 -0.270 0.000 2.788 108 T HA 0.290 4.636 4.350 -0.007 0.000 0.287 108 T C -1.868 172.592 174.700 -0.401 0.000 1.007 108 T CA -1.606 60.332 62.100 -0.270 0.000 1.005 108 T CB 1.448 70.229 68.868 -0.145 0.000 1.012 108 T HN 0.231 nan 8.240 nan 0.000 0.530 109 P HA -0.046 nan 4.420 nan 0.000 0.215 109 P C 1.625 178.801 177.300 -0.205 0.000 1.153 109 P CA 1.604 64.565 63.100 -0.233 0.000 0.853 109 P CB -0.311 31.303 31.700 -0.143 0.000 0.788 110 A N -1.431 121.288 122.820 -0.167 0.000 1.969 110 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 110 A C 2.125 179.645 177.584 -0.107 0.000 1.169 110 A CA 1.604 53.566 52.037 -0.126 0.000 0.635 110 A CB -1.302 17.630 19.000 -0.114 0.000 0.810 110 A HN 0.120 nan 8.150 nan 0.000 0.445 111 M N -0.948 118.551 119.600 -0.168 0.000 2.156 111 M HA -0.177 4.299 4.480 -0.007 0.000 0.264 111 M C 2.342 178.547 176.300 -0.158 0.000 1.067 111 M CA 1.515 56.740 55.300 -0.124 0.000 1.131 111 M CB -0.393 32.119 32.600 -0.146 0.000 1.368 111 M HN 0.457 nan 8.290 nan 0.000 0.416 112 Q N -0.127 119.415 119.800 -0.430 0.000 2.170 112 Q HA -0.132 4.203 4.340 -0.007 0.000 0.203 112 Q C 2.055 178.009 176.000 -0.077 0.000 0.976 112 Q CA 1.183 56.790 55.803 -0.328 0.000 0.858 112 Q CB -0.181 28.265 28.738 -0.487 0.000 0.907 112 Q HN 0.480 nan 8.270 nan 0.000 0.433 113 R N -0.734 119.721 120.500 -0.075 0.000 2.115 113 R HA -0.103 4.233 4.340 -0.007 0.000 0.226 113 R C 1.975 178.303 176.300 0.045 0.000 1.100 113 R CA 0.849 56.935 56.100 -0.023 0.000 0.980 113 R CB -0.108 30.161 30.300 -0.053 0.000 0.875 113 R HN 0.250 nan 8.270 nan 0.000 0.445 114 Y N 0.989 121.226 120.300 -0.104 0.000 2.200 114 Y HA -0.133 4.413 4.550 -0.006 0.000 0.290 114 Y C 2.055 177.877 175.900 -0.130 0.000 1.137 114 Y CA 0.674 58.706 58.100 -0.112 0.000 1.163 114 Y CB -0.340 38.041 38.460 -0.131 0.000 0.988 114 Y HN -0.253 nan 8.280 nan 0.000 0.518 115 V N 0.570 120.526 119.914 0.070 0.000 2.358 115 V HA -0.281 3.835 4.120 -0.007 0.000 0.246 115 V C 2.453 178.541 176.094 -0.010 0.000 1.047 115 V CA 2.180 64.453 62.300 -0.045 0.000 1.035 115 V CB -0.618 31.255 31.823 0.083 0.000 0.658 115 V HN 0.292 nan 8.190 nan 0.000 0.452 116 K N 0.357 120.800 120.400 0.071 0.000 2.009 116 K HA -0.284 4.032 4.320 -0.007 0.000 0.210 116 K C 2.360 178.985 176.600 0.042 0.000 1.049 116 K CA 2.010 58.349 56.287 0.086 0.000 0.929 116 K CB -0.195 32.337 32.500 0.052 0.000 0.714 116 K HN 0.208 nan 8.250 nan 0.000 0.440 117 R N 0.795 121.301 120.500 0.010 0.000 2.081 117 R HA -0.090 4.246 4.340 -0.007 0.000 0.235 117 R C 2.132 178.361 176.300 -0.118 0.000 1.131 117 R CA 1.219 57.306 56.100 -0.022 0.000 0.960 117 R CB -0.928 29.372 30.300 0.000 0.000 0.856 117 R HN 0.256 nan 8.270 nan 0.000 0.436 118 L N 0.413 121.513 121.223 -0.206 0.000 2.043 118 L HA -0.215 4.121 4.340 -0.007 0.000 0.212 118 L C 2.244 178.950 176.870 -0.274 0.000 1.075 118 L CA 1.975 56.593 54.840 -0.370 0.000 0.752 118 L CB -1.072 40.726 42.059 -0.435 0.000 0.891 118 L HN 0.373 nan 8.230 nan 0.000 0.432 119 H N -0.736 118.280 119.070 -0.091 0.000 2.395 119 H HA -0.048 4.504 4.556 -0.007 0.000 0.299 119 H C 2.164 177.460 175.328 -0.053 0.000 1.070 119 H CA 1.179 57.188 56.048 -0.066 0.000 1.356 119 H CB 0.151 29.887 29.762 -0.044 0.000 1.401 119 H HN 0.480 nan 8.280 nan 0.000 0.524 120 E N 0.200 120.439 120.200 0.066 0.000 2.051 120 E HA -0.116 4.230 4.350 -0.007 0.000 0.192 120 E C 2.402 179.012 176.600 0.017 0.000 0.991 120 E CA 1.204 57.625 56.400 0.036 0.000 0.799 120 E CB 0.123 29.838 29.700 0.025 0.000 0.748 120 E HN 0.102 nan 8.360 nan 0.000 0.449 121 V N 0.701 120.608 119.914 -0.013 0.000 2.261 121 V HA -0.225 3.890 4.120 -0.007 0.000 0.246 121 V C 2.373 178.463 176.094 -0.006 0.000 1.047 121 V CA 2.060 64.359 62.300 -0.001 0.000 1.015 121 V CB -1.092 30.718 31.823 -0.022 0.000 0.642 121 V HN 0.443 nan 8.190 nan 0.000 0.446 122 G N -0.291 108.489 108.800 -0.033 0.000 2.442 122 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.219 122 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.219 122 G C 1.762 176.657 174.900 -0.009 0.000 1.141 122 G CA 0.816 45.894 45.100 -0.036 0.000 0.763 122 G HN 0.497 nan 8.290 nan 0.000 0.554 123 R N -0.622 119.885 120.500 0.013 0.000 2.156 123 R HA 0.092 4.428 4.340 -0.007 0.000 0.207 123 R C 2.402 178.707 176.300 0.008 0.000 1.040 123 R CA 1.490 57.596 56.100 0.009 0.000 1.013 123 R CB 0.026 30.333 30.300 0.012 0.000 0.931 123 R HN 0.482 nan 8.270 nan 0.000 0.465 124 T N -2.987 111.575 114.554 0.014 0.000 2.975 124 T HA 0.204 4.550 4.350 -0.007 0.000 0.261 124 T C 0.543 175.256 174.700 0.022 0.000 0.984 124 T CA -0.296 61.814 62.100 0.015 0.000 0.911 124 T CB 0.551 69.428 68.868 0.015 0.000 1.127 124 T HN 0.032 nan 8.240 nan 0.000 0.514 125 E N 1.649 121.866 120.200 0.028 0.000 4.129 125 E HA 0.239 4.585 4.350 -0.007 0.000 0.222 125 E C -2.339 174.292 176.600 0.052 0.000 1.179 125 E CA -1.807 54.618 56.400 0.042 0.000 1.334 125 E CB 1.546 31.277 29.700 0.051 0.000 1.202 125 E HN 0.236 nan 8.360 nan 0.000 0.428 126 P HA -0.249 nan 4.420 nan 0.000 0.216 126 P C 0.780 178.139 177.300 0.099 0.000 1.157 126 P CA 1.382 64.512 63.100 0.050 0.000 0.880 126 P CB 0.223 31.945 31.700 0.037 0.000 0.791 127 E N -0.594 119.661 120.200 0.091 0.000 2.339 127 E HA -0.160 4.186 4.350 -0.007 0.000 0.201 127 E C 1.570 178.247 176.600 0.130 0.000 1.015 127 E CA 0.944 57.407 56.400 0.104 0.000 0.841 127 E CB -1.183 28.559 29.700 0.070 0.000 0.754 127 E HN 0.346 nan 8.360 nan 0.000 0.508 128 L N -0.436 120.870 121.223 0.139 0.000 2.616 128 L HA 0.183 4.519 4.340 -0.007 0.000 0.229 128 L C 1.670 178.690 176.870 0.250 0.000 1.110 128 L CA -0.235 54.706 54.840 0.168 0.000 0.884 128 L CB -0.064 42.085 42.059 0.151 0.000 1.115 128 L HN 0.117 nan 8.230 nan 0.000 0.481 129 L N 0.791 122.162 121.223 0.246 0.000 2.129 129 L HA -0.181 4.155 4.340 -0.007 0.000 0.212 129 L C 2.513 179.676 176.870 0.488 0.000 1.087 129 L CA 1.866 56.870 54.840 0.274 0.000 0.757 129 L CB -0.350 41.726 42.059 0.029 0.000 0.896 129 L HN 0.181 nan 8.230 nan 0.000 0.434 130 V N -2.510 117.733 119.914 0.547 0.000 2.469 130 V HA -0.235 3.881 4.120 -0.007 0.000 0.251 130 V C 2.635 178.979 176.094 0.416 0.000 1.064 130 V CA 1.422 64.025 62.300 0.505 0.000 1.066 130 V CB -2.173 29.790 31.823 0.233 0.000 0.667 130 V HN 0.462 nan 8.190 nan 0.000 0.461 131 A N 0.124 123.127 122.820 0.305 0.000 1.902 131 A HA -0.230 4.086 4.320 -0.007 0.000 0.217 131 A C 2.012 179.721 177.584 0.209 0.000 1.181 131 A CA 2.276 54.447 52.037 0.223 0.000 0.623 131 A CB -0.890 18.164 19.000 0.090 0.000 0.818 131 A HN 0.708 nan 8.150 nan 0.000 0.443 132 H N -0.922 118.296 119.070 0.246 0.000 2.436 132 H HA 0.237 4.789 4.556 -0.007 0.000 0.294 132 H C 2.411 177.840 175.328 0.169 0.000 1.048 132 H CA 1.151 57.299 56.048 0.167 0.000 1.353 132 H CB -0.037 29.788 29.762 0.105 0.000 1.414 132 H HN 0.516 nan 8.280 nan 0.000 0.536 133 A N 0.423 123.515 122.820 0.453 0.000 1.902 133 A HA -0.234 4.082 4.320 -0.007 0.000 0.217 133 A C 2.100 179.995 177.584 0.517 0.000 1.181 133 A CA 1.654 54.027 52.037 0.560 0.000 0.623 133 A CB -0.978 18.572 19.000 0.916 0.000 0.818 133 A HN 0.569 nan 8.150 nan 0.000 0.443 134 Y N 1.418 121.964 120.300 0.410 0.000 2.089 134 Y HA -0.209 4.337 4.550 -0.006 0.000 0.282 134 Y C 2.586 178.605 175.900 0.200 0.000 1.139 134 Y CA 2.460 60.771 58.100 0.352 0.000 1.123 134 Y CB -1.019 37.615 38.460 0.290 0.000 0.980 134 Y HN 0.292 nan 8.280 nan 0.000 0.493 135 T N 1.702 116.208 114.554 -0.080 0.000 2.665 135 T HA -0.203 4.142 4.350 -0.007 0.000 0.268 135 T C 1.977 176.531 174.700 -0.243 0.000 1.035 135 T CA 1.818 63.765 62.100 -0.255 0.000 1.151 135 T CB -0.201 68.581 68.868 -0.144 0.000 0.862 135 T HN 0.280 nan 8.240 nan 0.000 0.438 136 R N -0.232 120.172 120.500 -0.160 0.000 2.060 136 R HA 0.027 4.363 4.340 -0.007 0.000 0.225 136 R C 2.408 178.667 176.300 -0.069 0.000 1.155 136 R CA 1.292 57.279 56.100 -0.189 0.000 0.930 136 R CB -0.960 29.064 30.300 -0.460 0.000 0.829 136 R HN 0.420 nan 8.270 nan 0.000 0.433 137 Y N 1.572 121.937 120.300 0.107 0.000 2.070 137 Y HA -0.163 4.383 4.550 -0.007 0.000 0.280 137 Y C 2.476 178.276 175.900 -0.166 0.000 1.148 137 Y CA 1.191 59.307 58.100 0.027 0.000 1.125 137 Y CB -0.870 37.571 38.460 -0.031 0.000 0.975 137 Y HN 0.002 nan 8.280 nan 0.000 0.492 138 L N -1.027 120.151 121.223 -0.075 0.000 2.275 138 L HA -0.120 4.216 4.340 -0.007 0.000 0.215 138 L C 2.455 179.251 176.870 -0.124 0.000 1.119 138 L CA 1.162 55.914 54.840 -0.146 0.000 0.790 138 L CB -1.106 40.873 42.059 -0.134 0.000 0.919 138 L HN 0.372 nan 8.230 nan 0.000 0.443 139 G N -0.497 108.227 108.800 -0.126 0.000 2.395 139 G HA2 -0.188 3.767 3.960 -0.007 0.000 0.214 139 G HA3 -0.188 3.767 3.960 -0.007 0.000 0.214 139 G C 1.135 176.067 174.900 0.053 0.000 1.177 139 G CA 0.340 45.416 45.100 -0.039 0.000 0.794 139 G HN 0.257 nan 8.290 nan 0.000 0.532 140 D N 0.234 120.691 120.400 0.095 0.000 2.269 140 D HA 0.013 4.649 4.640 -0.007 0.000 0.208 140 D C 2.450 178.817 176.300 0.111 0.000 0.963 140 D CA 0.099 54.209 54.000 0.184 0.000 0.864 140 D CB 0.130 41.119 40.800 0.315 0.000 0.936 140 D HN 0.228 nan 8.370 nan 0.000 0.505 141 L N 0.514 121.688 121.223 -0.081 0.000 2.093 141 L HA -0.145 4.191 4.340 -0.007 0.000 0.208 141 L C 2.216 179.049 176.870 -0.062 0.000 1.085 141 L CA 0.894 55.577 54.840 -0.262 0.000 0.755 141 L CB 0.049 41.856 42.059 -0.419 0.000 0.904 141 L HN -0.031 nan 8.230 nan 0.000 0.435 142 S N -0.666 115.028 115.700 -0.010 0.000 2.341 142 S HA -0.033 4.433 4.470 -0.007 0.000 0.216 142 S C 1.858 176.508 174.600 0.083 0.000 1.034 142 S CA 0.901 59.119 58.200 0.031 0.000 0.964 142 S CB -0.531 62.688 63.200 0.031 0.000 0.882 142 S HN 0.552 nan 8.310 nan 0.000 0.469 143 G N 1.470 110.342 108.800 0.121 0.000 2.408 143 G HA2 0.037 3.993 3.960 -0.007 0.000 0.217 143 G HA3 0.037 3.993 3.960 -0.007 0.000 0.217 143 G C 1.429 176.451 174.900 0.202 0.000 1.150 143 G CA 0.888 46.081 45.100 0.156 0.000 0.776 143 G HN 0.543 nan 8.290 nan 0.000 0.542 144 G N 1.570 110.537 108.800 0.278 0.000 2.764 144 G HA2 -0.415 3.541 3.960 -0.007 0.000 0.219 144 G HA3 -0.415 3.541 3.960 -0.007 0.000 0.219 144 G C 1.747 176.832 174.900 0.309 0.000 1.259 144 G CA 1.579 46.962 45.100 0.471 0.000 0.793 144 G HN 0.633 nan 8.290 nan 0.000 0.633 145 Q N 0.050 119.966 119.800 0.193 0.000 2.389 145 Q HA -0.098 4.238 4.340 -0.007 0.000 0.213 145 Q C 2.391 178.418 176.000 0.045 0.000 0.989 145 Q CA 1.633 57.493 55.803 0.096 0.000 0.891 145 Q CB -0.554 28.229 28.738 0.075 0.000 0.923 145 Q HN 0.423 nan 8.270 nan 0.000 0.455 146 V N 0.901 120.854 119.914 0.066 0.000 2.300 146 V HA -0.174 3.942 4.120 -0.007 0.000 0.241 146 V C 2.218 178.327 176.094 0.024 0.000 1.034 146 V CA 1.021 63.348 62.300 0.046 0.000 1.021 146 V CB -0.353 31.509 31.823 0.066 0.000 0.662 146 V HN 0.332 nan 8.190 nan 0.000 0.458 147 L N 0.402 121.636 121.223 0.017 0.000 2.141 147 L HA -0.135 4.200 4.340 -0.007 0.000 0.209 147 L C 2.346 179.120 176.870 -0.160 0.000 1.094 147 L CA 1.844 56.688 54.840 0.006 0.000 0.763 147 L CB -1.489 40.563 42.059 -0.011 0.000 0.908 147 L HN 0.443 nan 8.230 nan 0.000 0.437 148 K N 0.740 120.863 120.400 -0.462 0.000 1.991 148 K HA -0.274 4.042 4.320 -0.007 0.000 0.212 148 K C 2.232 178.689 176.600 -0.239 0.000 1.049 148 K CA 1.830 57.763 56.287 -0.590 0.000 0.932 148 K CB 0.090 32.332 32.500 -0.430 0.000 0.717 148 K HN -0.050 nan 8.250 nan 0.000 0.441 149 K N 1.181 121.505 120.400 -0.127 0.000 1.987 149 K HA -0.120 4.196 4.320 -0.007 0.000 0.216 149 K C 2.004 178.563 176.600 -0.069 0.000 1.051 149 K CA 1.920 58.163 56.287 -0.073 0.000 0.942 149 K CB -0.507 31.972 32.500 -0.036 0.000 0.722 149 K HN 0.260 nan 8.250 nan 0.000 0.444 150 I N 0.310 120.865 120.570 -0.026 0.000 2.113 150 I HA -0.400 3.765 4.170 -0.007 0.000 0.242 150 I C 2.295 178.350 176.117 -0.102 0.000 1.057 150 I CA 1.669 62.961 61.300 -0.014 0.000 1.314 150 I CB -0.544 37.531 38.000 0.125 0.000 1.022 150 I HN 0.346 nan 8.210 nan 0.000 0.408 151 A N -0.185 122.566 122.820 -0.114 0.000 1.845 151 A HA -0.307 4.009 4.320 -0.007 0.000 0.215 151 A C 2.239 179.672 177.584 -0.251 0.000 1.195 151 A CA 1.915 53.772 52.037 -0.301 0.000 0.616 151 A CB -0.953 17.745 19.000 -0.502 0.000 0.832 151 A HN 0.507 nan 8.150 nan 0.000 0.443 152 Q N 0.063 119.748 119.800 -0.193 0.000 2.188 152 Q HA -0.354 3.982 4.340 -0.007 0.000 0.217 152 Q C 2.018 177.959 176.000 -0.098 0.000 1.018 152 Q CA 3.013 58.742 55.803 -0.123 0.000 0.910 152 Q CB -0.220 28.459 28.738 -0.097 0.000 0.979 152 Q HN 0.862 nan 8.270 nan 0.000 0.413 153 K N -1.829 118.511 120.400 -0.101 0.000 2.121 153 K HA 0.164 4.480 4.320 -0.007 0.000 0.203 153 K C 2.022 178.566 176.600 -0.094 0.000 1.041 153 K CA 0.778 57.016 56.287 -0.082 0.000 0.969 153 K CB -0.360 32.098 32.500 -0.069 0.000 0.799 153 K HN 0.119 nan 8.250 nan 0.000 0.456 154 A N 1.340 124.082 122.820 -0.130 0.000 2.186 154 A HA -0.011 4.304 4.320 -0.007 0.000 0.219 154 A C 1.980 179.481 177.584 -0.139 0.000 1.159 154 A CA 1.007 52.955 52.037 -0.149 0.000 0.680 154 A CB -0.580 18.288 19.000 -0.221 0.000 0.787 154 A HN 0.338 nan 8.150 nan 0.000 0.467 155 L N -2.843 118.306 121.223 -0.124 0.000 2.500 155 L HA 0.137 4.473 4.340 -0.007 0.000 0.219 155 L C 0.473 177.343 176.870 -0.000 0.000 1.057 155 L CA 0.503 55.306 54.840 -0.061 0.000 0.854 155 L CB 0.099 42.124 42.059 -0.058 0.000 1.078 155 L HN 0.307 nan 8.230 nan 0.000 0.480 156 D N 0.673 121.063 120.400 -0.017 0.000 2.981 156 D HA -0.148 4.488 4.640 -0.007 0.000 0.223 156 D C 0.220 176.533 176.300 0.021 0.000 1.151 156 D CA 0.559 54.556 54.000 -0.005 0.000 0.827 156 D CB -1.061 39.735 40.800 -0.006 0.000 1.101 156 D HN 0.286 nan 8.370 nan 0.000 0.426 157 L N -3.187 118.063 121.223 0.045 0.000 2.489 157 L HA 0.417 4.752 4.340 -0.007 0.000 0.285 157 L C -1.536 175.346 176.870 0.021 0.000 1.259 157 L CA -1.030 53.850 54.840 0.066 0.000 0.828 157 L CB -0.314 41.779 42.059 0.057 0.000 1.094 157 L HN -0.210 nan 8.230 nan 0.000 0.524 158 P HA 0.196 nan 4.420 nan 0.000 0.274 158 P C -0.258 177.018 177.300 -0.039 0.000 1.256 158 P CA -0.491 62.618 63.100 0.016 0.000 0.795 158 P CB 0.770 32.505 31.700 0.058 0.000 1.038 159 S N -0.505 115.173 115.700 -0.037 0.000 2.859 159 S HA -0.022 4.444 4.470 -0.007 0.000 0.245 159 S C 1.317 175.876 174.600 -0.069 0.000 1.008 159 S CA 0.214 58.380 58.200 -0.058 0.000 1.089 159 S CB -1.234 61.943 63.200 -0.039 0.000 0.798 159 S HN 0.515 nan 8.310 nan 0.000 0.477 160 S N 1.031 116.679 115.700 -0.086 0.000 2.555 160 S HA 0.133 4.599 4.470 -0.007 0.000 0.230 160 S C 1.555 176.062 174.600 -0.155 0.000 0.978 160 S CA 0.376 58.527 58.200 -0.083 0.000 0.934 160 S CB -0.597 62.603 63.200 -0.000 0.000 0.766 160 S HN 0.805 nan 8.310 nan 0.000 0.533 161 G N 1.640 110.322 108.800 -0.197 0.000 2.273 161 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.280 161 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.280 161 G C -0.272 174.480 174.900 -0.246 0.000 1.047 161 G CA 0.490 45.480 45.100 -0.183 0.000 0.869 161 G HN 1.040 nan 8.290 nan 0.000 0.502 162 E N -3.040 116.888 120.200 -0.453 0.000 2.416 162 E HA 0.592 4.938 4.350 -0.007 0.000 0.280 162 E C 0.610 176.646 176.600 -0.940 0.000 1.055 162 E CA -0.727 55.370 56.400 -0.506 0.000 0.825 162 E CB 1.103 30.587 29.700 -0.361 0.000 1.312 162 E HN 1.625 nan 8.360 nan 0.000 0.452 163 G N 0.324 108.822 108.800 -0.504 0.000 2.231 163 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.206 163 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.206 163 G C 0.370 175.501 174.900 0.385 0.000 0.996 163 G CA 0.151 45.088 45.100 -0.271 0.000 0.645 163 G HN 0.377 nan 8.290 nan 0.000 0.498 164 L N 0.535 121.895 121.223 0.228 0.000 3.267 164 L HA 0.509 4.845 4.340 -0.007 0.000 0.289 164 L C 2.332 179.403 176.870 0.335 0.000 1.260 164 L CA 0.481 55.600 54.840 0.465 0.000 1.034 164 L CB 0.483 42.747 42.059 0.343 0.000 1.413 164 L HN 0.247 nan 8.230 nan 0.000 0.594 165 A N 0.544 123.454 122.820 0.150 0.000 1.972 165 A HA -0.256 4.059 4.320 -0.007 0.000 0.219 165 A C 1.977 179.516 177.584 -0.074 0.000 1.169 165 A CA 1.399 53.445 52.037 0.015 0.000 0.635 165 A CB -0.514 18.462 19.000 -0.039 0.000 0.810 165 A HN 0.480 nan 8.150 nan 0.000 0.446 166 F N 0.086 119.913 119.950 -0.205 0.000 2.154 166 F HA -0.203 4.320 4.527 -0.007 0.000 0.301 166 F C 1.378 176.805 175.800 -0.621 0.000 1.087 166 F CA 1.482 59.185 58.000 -0.495 0.000 1.274 166 F CB -0.421 38.211 39.000 -0.613 0.000 1.009 166 F HN 0.213 nan 8.300 nan 0.000 0.485 167 F N 0.085 119.901 119.950 -0.223 0.000 2.802 167 F HA 0.122 4.643 4.527 -0.009 0.000 0.300 167 F C 0.590 176.273 175.800 -0.196 0.000 1.168 167 F CA 0.450 58.318 58.000 -0.220 0.000 1.433 167 F CB -0.675 38.361 39.000 0.061 0.000 1.115 167 F HN -0.276 nan 8.300 nan 0.000 0.582 168 T N 0.105 114.530 114.554 -0.214 0.000 2.840 168 T HA 0.362 4.708 4.350 -0.007 0.000 0.287 168 T C -0.855 173.638 174.700 -0.346 0.000 0.991 168 T CA -0.360 61.665 62.100 -0.124 0.000 0.964 168 T CB 0.807 69.640 68.868 -0.058 0.000 0.954 168 T HN -0.247 nan 8.240 nan 0.000 0.438 169 F N 5.140 124.963 119.950 -0.213 0.000 2.309 169 F HA 0.303 4.826 4.527 -0.007 0.000 0.366 169 F C -1.070 174.607 175.800 -0.204 0.000 1.104 169 F CA -2.448 55.395 58.000 -0.260 0.000 1.179 169 F CB 1.056 39.873 39.000 -0.304 0.000 1.437 169 F HN 0.392 nan 8.300 nan 0.000 0.528 170 P HA -0.155 nan 4.420 nan 0.000 0.222 170 P C 0.120 177.390 177.300 -0.051 0.000 1.147 170 P CA 1.312 64.374 63.100 -0.063 0.000 0.790 170 P CB 0.210 31.862 31.700 -0.080 0.000 0.780 171 N N -0.392 118.268 118.700 -0.066 0.000 2.313 171 N HA 0.203 4.939 4.740 -0.007 0.000 0.207 171 N C 0.088 175.530 175.510 -0.112 0.000 1.141 171 N CA -0.122 52.888 53.050 -0.065 0.000 0.830 171 N CB 0.020 38.479 38.487 -0.046 0.000 1.008 171 N HN 0.196 nan 8.380 nan 0.000 0.481 172 I N 0.609 121.108 120.570 -0.117 0.000 2.466 172 I HA 0.254 4.420 4.170 -0.007 0.000 0.279 172 I C 0.742 176.816 176.117 -0.072 0.000 1.033 172 I CA -0.426 60.777 61.300 -0.162 0.000 1.123 172 I CB 1.613 39.426 38.000 -0.311 0.000 1.237 172 I HN 0.018 nan 8.210 nan 0.000 0.460 173 A N 3.979 126.775 122.820 -0.039 0.000 1.873 173 A HA -0.061 4.255 4.320 -0.007 0.000 0.215 173 A C 1.223 178.801 177.584 -0.011 0.000 1.186 173 A CA 1.283 53.311 52.037 -0.016 0.000 0.616 173 A CB 0.037 19.035 19.000 -0.003 0.000 0.823 173 A HN 0.545 nan 8.150 nan 0.000 0.442 174 S N -1.928 113.770 115.700 -0.003 0.000 2.707 174 S HA 0.561 5.027 4.470 -0.007 0.000 0.312 174 S C 0.731 175.338 174.600 0.012 0.000 1.116 174 S CA -0.016 58.187 58.200 0.004 0.000 1.078 174 S CB 1.304 64.511 63.200 0.012 0.000 0.997 174 S HN 0.787 nan 8.310 nan 0.000 0.477 175 A N 4.194 127.008 122.820 -0.009 0.000 1.940 175 A HA -0.036 4.280 4.320 -0.007 0.000 0.219 175 A C 2.046 179.640 177.584 0.017 0.000 1.176 175 A CA 2.450 54.477 52.037 -0.017 0.000 0.631 175 A CB -1.332 17.641 19.000 -0.046 0.000 0.814 175 A HN 0.786 nan 8.150 nan 0.000 0.446 176 T N -0.244 114.315 114.554 0.008 0.000 2.777 176 T HA -0.098 4.248 4.350 -0.007 0.000 0.266 176 T C 1.993 176.694 174.700 0.002 0.000 1.040 176 T CA 1.786 63.889 62.100 0.004 0.000 1.141 176 T CB -0.164 68.705 68.868 0.002 0.000 0.868 176 T HN 0.391 nan 8.240 nan 0.000 0.444 177 K N 0.951 121.360 120.400 0.014 0.000 2.057 177 K HA 0.118 4.434 4.320 -0.007 0.000 0.206 177 K C 1.724 178.320 176.600 -0.008 0.000 1.050 177 K CA 0.778 57.069 56.287 0.006 0.000 0.935 177 K CB -0.786 31.727 32.500 0.021 0.000 0.715 177 K HN 0.309 nan 8.250 nan 0.000 0.439 178 F N 1.910 121.793 119.950 -0.111 0.000 2.134 178 F HA -0.178 4.346 4.527 -0.004 0.000 0.299 178 F C 1.573 177.289 175.800 -0.140 0.000 1.097 178 F CA 1.584 59.480 58.000 -0.173 0.000 1.264 178 F CB 0.016 38.873 39.000 -0.238 0.000 1.001 178 F HN -0.097 nan 8.300 nan 0.000 0.479 179 K N -0.115 120.205 120.400 -0.133 0.000 2.032 179 K HA -0.278 4.038 4.320 -0.007 0.000 0.209 179 K C 2.210 178.724 176.600 -0.142 0.000 1.048 179 K CA 1.837 58.041 56.287 -0.139 0.000 0.927 179 K CB -0.505 31.979 32.500 -0.026 0.000 0.712 179 K HN 0.415 nan 8.250 nan 0.000 0.441 180 Q N 0.957 120.692 119.800 -0.108 0.000 2.112 180 Q HA -0.221 4.115 4.340 -0.007 0.000 0.206 180 Q C 2.186 178.107 176.000 -0.132 0.000 0.987 180 Q CA 1.503 57.255 55.803 -0.085 0.000 0.858 180 Q CB -0.083 28.621 28.738 -0.056 0.000 0.905 180 Q HN 0.229 nan 8.270 nan 0.000 0.420 181 L N -0.263 120.829 121.223 -0.218 0.000 2.056 181 L HA -0.151 4.185 4.340 -0.007 0.000 0.207 181 L C 2.101 178.781 176.870 -0.318 0.000 1.078 181 L CA 1.799 56.488 54.840 -0.251 0.000 0.749 181 L CB -0.776 41.098 42.059 -0.308 0.000 0.901 181 L HN 0.324 nan 8.230 nan 0.000 0.433 182 Y N 0.109 120.003 120.300 -0.677 0.000 2.181 182 Y HA -0.225 4.322 4.550 -0.006 0.000 0.288 182 Y C 2.695 178.472 175.900 -0.204 0.000 1.146 182 Y CA 1.723 59.493 58.100 -0.551 0.000 1.164 182 Y CB 0.001 38.023 38.460 -0.730 0.000 0.982 182 Y HN 0.128 nan 8.280 nan 0.000 0.515 183 R N -1.113 119.354 120.500 -0.056 0.000 2.092 183 R HA -0.157 4.178 4.340 -0.007 0.000 0.231 183 R C 2.678 178.918 176.300 -0.099 0.000 1.119 183 R CA 1.282 57.358 56.100 -0.040 0.000 0.970 183 R CB -0.542 29.758 30.300 0.001 0.000 0.864 183 R HN 0.187 nan 8.270 nan 0.000 0.440 184 S N 0.266 115.904 115.700 -0.103 0.000 2.359 184 S HA -0.117 4.349 4.470 -0.007 0.000 0.224 184 S C 1.943 176.483 174.600 -0.100 0.000 1.035 184 S CA 1.129 59.278 58.200 -0.085 0.000 1.018 184 S CB 0.004 63.163 63.200 -0.070 0.000 0.876 184 S HN 0.187 nan 8.310 nan 0.000 0.448 185 R N 0.640 121.061 120.500 -0.131 0.000 2.081 185 R HA 0.042 4.378 4.340 -0.007 0.000 0.235 185 R C 2.355 178.538 176.300 -0.195 0.000 1.131 185 R CA 1.310 57.328 56.100 -0.137 0.000 0.960 185 R CB -1.003 29.237 30.300 -0.101 0.000 0.856 185 R HN 0.518 nan 8.270 nan 0.000 0.436 186 M N 0.820 120.264 119.600 -0.260 0.000 2.080 186 M HA -0.168 4.308 4.480 -0.007 0.000 0.260 186 M C 1.481 177.698 176.300 -0.138 0.000 1.068 186 M CA 1.528 56.695 55.300 -0.222 0.000 1.109 186 M CB -0.364 32.117 32.600 -0.199 0.000 1.342 186 M HN 0.053 nan 8.290 nan 0.000 0.405 187 N N 0.084 118.716 118.700 -0.112 0.000 2.459 187 N HA -0.072 4.664 4.740 -0.007 0.000 0.181 187 N C 1.667 177.136 175.510 -0.067 0.000 1.046 187 N CA 1.531 54.533 53.050 -0.080 0.000 0.904 187 N CB -0.317 38.131 38.487 -0.066 0.000 0.964 187 N HN 0.411 nan 8.380 nan 0.000 0.444 188 S N -0.382 115.273 115.700 -0.075 0.000 2.558 188 S HA 0.102 4.568 4.470 -0.007 0.000 0.217 188 S C 0.697 175.263 174.600 -0.057 0.000 0.975 188 S CA -0.345 57.820 58.200 -0.058 0.000 0.912 188 S CB -0.100 63.067 63.200 -0.056 0.000 0.776 188 S HN -0.007 nan 8.310 nan 0.000 0.526 189 L N 2.716 123.898 121.223 -0.069 0.000 2.499 189 L HA 0.354 4.689 4.340 -0.007 0.000 0.273 189 L C 0.241 177.090 176.870 -0.035 0.000 1.195 189 L CA 0.484 55.291 54.840 -0.055 0.000 0.882 189 L CB 0.293 42.315 42.059 -0.062 0.000 1.133 189 L HN 0.178 nan 8.230 nan 0.000 0.483 190 E N 5.049 125.235 120.200 -0.022 0.000 2.089 190 E HA 0.493 4.839 4.350 -0.007 0.000 0.284 190 E C -0.836 175.760 176.600 -0.006 0.000 1.023 190 E CA 0.055 56.447 56.400 -0.014 0.000 0.819 190 E CB 0.462 30.155 29.700 -0.010 0.000 1.076 190 E HN 0.418 nan 8.360 nan 0.000 0.396 191 M N 1.094 120.690 119.600 -0.007 0.000 2.421 191 M HA 0.480 4.956 4.480 -0.007 0.000 0.287 191 M C -0.210 176.089 176.300 -0.002 0.000 1.183 191 M CA -1.086 54.214 55.300 0.000 0.000 0.916 191 M CB 1.617 34.219 32.600 0.004 0.000 1.701 191 M HN 0.275 nan 8.290 nan 0.000 0.470 192 T N -1.279 113.276 114.554 0.002 0.000 2.748 192 T HA 0.352 4.698 4.350 -0.007 0.000 0.304 192 T C -2.135 172.565 174.700 -0.000 0.000 1.041 192 T CA -0.889 61.212 62.100 0.001 0.000 1.033 192 T CB 0.101 68.972 68.868 0.004 0.000 0.995 192 T HN 0.549 nan 8.240 nan 0.000 0.536 193 P HA -0.020 nan 4.420 nan 0.000 0.215 193 P C 1.758 179.058 177.300 0.000 0.000 1.153 193 P CA 1.555 64.653 63.100 -0.003 0.000 0.853 193 P CB -0.375 31.323 31.700 -0.003 0.000 0.788 194 A N -0.579 122.243 122.820 0.003 0.000 1.883 194 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 194 A C 2.359 179.949 177.584 0.010 0.000 1.186 194 A CA 2.014 54.054 52.037 0.006 0.000 0.624 194 A CB -1.752 17.252 19.000 0.007 0.000 0.822 194 A HN 0.031 nan 8.150 nan 0.000 0.444 195 V N -0.065 119.856 119.914 0.012 0.000 2.343 195 V HA -0.251 3.865 4.120 -0.007 0.000 0.247 195 V C 2.655 178.758 176.094 0.016 0.000 1.051 195 V CA 2.302 64.613 62.300 0.018 0.000 1.036 195 V CB -0.810 31.025 31.823 0.020 0.000 0.654 195 V HN 0.682 nan 8.190 nan 0.000 0.451 196 R N -0.192 120.312 120.500 0.006 0.000 2.081 196 R HA -0.206 4.129 4.340 -0.007 0.000 0.235 196 R C 2.377 178.676 176.300 -0.002 0.000 1.131 196 R CA 1.818 57.916 56.100 -0.002 0.000 0.960 196 R CB -0.184 30.110 30.300 -0.011 0.000 0.856 196 R HN 0.628 nan 8.270 nan 0.000 0.436 197 Q N -0.304 119.496 119.800 0.001 0.000 2.050 197 Q HA -0.150 4.186 4.340 -0.007 0.000 0.202 197 Q C 2.251 178.256 176.000 0.008 0.000 0.980 197 Q CA 1.422 57.226 55.803 0.001 0.000 0.840 197 Q CB -0.134 28.605 28.738 0.002 0.000 0.898 197 Q HN 0.337 nan 8.270 nan 0.000 0.424 198 R N 0.159 120.668 120.500 0.016 0.000 2.120 198 R HA -0.102 4.233 4.340 -0.007 0.000 0.234 198 R C 2.317 178.637 176.300 0.033 0.000 1.123 198 R CA 1.091 57.206 56.100 0.025 0.000 0.975 198 R CB -0.273 30.045 30.300 0.031 0.000 0.866 198 R HN 0.115 nan 8.270 nan 0.000 0.446 199 V N 1.357 121.290 119.914 0.031 0.000 2.343 199 V HA -0.250 3.866 4.120 -0.007 0.000 0.247 199 V C 2.241 178.349 176.094 0.024 0.000 1.051 199 V CA 1.712 64.035 62.300 0.038 0.000 1.036 199 V CB -0.332 31.507 31.823 0.027 0.000 0.654 199 V HN 0.285 nan 8.190 nan 0.000 0.451 200 I N -0.393 120.182 120.570 0.008 0.000 2.252 200 I HA -0.165 4.001 4.170 -0.007 0.000 0.245 200 I C 2.642 178.771 176.117 0.019 0.000 1.102 200 I CA 1.206 62.509 61.300 0.004 0.000 1.385 200 I CB -0.431 37.563 38.000 -0.010 0.000 1.064 200 I HN 0.313 nan 8.210 nan 0.000 0.414 201 E N 0.597 120.807 120.200 0.017 0.000 2.077 201 E HA -0.261 4.085 4.350 -0.007 0.000 0.193 201 E C 1.976 178.590 176.600 0.024 0.000 0.989 201 E CA 1.152 57.563 56.400 0.018 0.000 0.800 201 E CB -0.269 29.441 29.700 0.017 0.000 0.746 201 E HN 0.369 nan 8.360 nan 0.000 0.452 202 E N 0.852 121.067 120.200 0.025 0.000 2.153 202 E HA -0.085 4.261 4.350 -0.007 0.000 0.194 202 E C 1.784 178.345 176.600 -0.065 0.000 0.988 202 E CA 1.134 57.536 56.400 0.003 0.000 0.811 202 E CB -0.226 29.498 29.700 0.039 0.000 0.746 202 E HN 0.219 nan 8.360 nan 0.000 0.466 203 A N 0.542 123.374 122.820 0.020 0.000 1.930 203 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 203 A C 1.981 179.704 177.584 0.232 0.000 1.175 203 A CA 1.478 53.592 52.037 0.128 0.000 0.627 203 A CB -0.283 18.859 19.000 0.236 0.000 0.815 203 A HN 0.161 nan 8.150 nan 0.000 0.443 204 K N -0.852 119.626 120.400 0.130 0.000 2.057 204 K HA -0.081 4.235 4.320 -0.007 0.000 0.206 204 K C 2.072 178.735 176.600 0.106 0.000 1.050 204 K CA 1.681 58.034 56.287 0.109 0.000 0.935 204 K CB -0.412 32.103 32.500 0.026 0.000 0.715 204 K HN 0.421 nan 8.250 nan 0.000 0.439 205 T N 1.263 115.838 114.554 0.035 0.000 2.746 205 T HA -0.156 4.190 4.350 -0.007 0.000 0.267 205 T C 1.994 176.655 174.700 -0.066 0.000 1.039 205 T CA 1.403 63.499 62.100 -0.007 0.000 1.142 205 T CB -0.261 68.610 68.868 0.005 0.000 0.866 205 T HN 0.333 nan 8.240 nan 0.000 0.444 206 A N 0.807 123.554 122.820 -0.121 0.000 1.908 206 A HA -0.058 4.258 4.320 -0.007 0.000 0.218 206 A C 1.991 179.414 177.584 -0.269 0.000 1.181 206 A CA 1.459 53.344 52.037 -0.253 0.000 0.627 206 A CB -1.062 17.733 19.000 -0.341 0.000 0.818 206 A HN 0.463 nan 8.150 nan 0.000 0.445 207 F N 0.094 119.953 119.950 -0.152 0.000 2.102 207 F HA -0.154 4.369 4.527 -0.006 0.000 0.298 207 F C 2.207 177.905 175.800 -0.169 0.000 1.105 207 F CA 1.631 59.560 58.000 -0.118 0.000 1.239 207 F CB -0.405 38.572 39.000 -0.038 0.000 0.991 207 F HN 0.100 nan 8.300 nan 0.000 0.474 208 L N -0.550 120.696 121.223 0.038 0.000 2.079 208 L HA -0.261 4.075 4.340 -0.007 0.000 0.210 208 L C 2.367 179.130 176.870 -0.179 0.000 1.081 208 L CA 1.164 55.976 54.840 -0.046 0.000 0.752 208 L CB -0.857 41.182 42.059 -0.034 0.000 0.896 208 L HN 0.216 nan 8.230 nan 0.000 0.433 209 L N -0.408 120.626 121.223 -0.314 0.000 2.083 209 L HA -0.209 4.127 4.340 -0.007 0.000 0.209 209 L C 2.399 178.941 176.870 -0.547 0.000 1.083 209 L CA 1.102 55.642 54.840 -0.500 0.000 0.752 209 L CB -0.545 40.978 42.059 -0.892 0.000 0.899 209 L HN 0.393 nan 8.230 nan 0.000 0.433 210 N N 0.051 118.410 118.700 -0.568 0.000 2.216 210 N HA -0.074 4.662 4.740 -0.007 0.000 0.183 210 N C 1.958 176.944 175.510 -0.874 0.000 1.017 210 N CA 1.172 53.805 53.050 -0.696 0.000 0.861 210 N CB 0.093 38.240 38.487 -0.567 0.000 0.986 210 N HN 0.331 nan 8.380 nan 0.000 0.428 211 I N 2.091 122.435 120.570 -0.377 0.000 2.179 211 I HA -0.299 3.866 4.170 -0.007 0.000 0.242 211 I C 2.633 178.691 176.117 -0.099 0.000 1.088 211 I CA 1.167 62.403 61.300 -0.107 0.000 1.357 211 I CB -0.305 37.716 38.000 0.035 0.000 1.051 211 I HN 0.231 nan 8.210 nan 0.000 0.409 212 Q N 0.701 120.416 119.800 -0.142 0.000 2.291 212 Q HA -0.199 4.137 4.340 -0.007 0.000 0.205 212 Q C 2.211 178.134 176.000 -0.128 0.000 0.970 212 Q CA 1.132 56.876 55.803 -0.099 0.000 0.876 212 Q CB -0.469 28.211 28.738 -0.096 0.000 0.935 212 Q HN 0.443 nan 8.270 nan 0.000 0.455 213 L N 0.422 121.501 121.223 -0.239 0.000 2.056 213 L HA -0.058 4.277 4.340 -0.007 0.000 0.207 213 L C 1.856 178.645 176.870 -0.135 0.000 1.078 213 L CA 1.607 56.315 54.840 -0.219 0.000 0.749 213 L CB -0.550 41.335 42.059 -0.290 0.000 0.901 213 L HN 0.048 nan 8.230 nan 0.000 0.433 214 F N 0.567 120.467 119.950 -0.084 0.000 2.171 214 F HA -0.123 4.399 4.527 -0.007 0.000 0.300 214 F C 2.535 178.280 175.800 -0.092 0.000 1.090 214 F CA 1.345 59.282 58.000 -0.105 0.000 1.293 214 F CB -1.121 37.948 39.000 0.115 0.000 1.013 214 F HN 0.227 nan 8.300 nan 0.000 0.486 215 E N -0.029 120.260 120.200 0.148 0.000 2.051 215 E HA -0.233 4.113 4.350 -0.007 0.000 0.192 215 E C 2.243 178.846 176.600 0.005 0.000 0.991 215 E CA 1.348 57.797 56.400 0.082 0.000 0.799 215 E CB -0.240 29.492 29.700 0.052 0.000 0.748 215 E HN 0.435 nan 8.360 nan 0.000 0.449 216 E N 0.540 120.715 120.200 -0.040 0.000 2.110 216 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 216 E C 1.982 178.515 176.600 -0.111 0.000 0.988 216 E CA 0.716 57.071 56.400 -0.075 0.000 0.804 216 E CB 0.016 29.663 29.700 -0.088 0.000 0.745 216 E HN 0.260 nan 8.360 nan 0.000 0.458 217 L N 0.577 121.698 121.223 -0.170 0.000 2.275 217 L HA -0.145 4.191 4.340 -0.007 0.000 0.215 217 L C 2.604 179.340 176.870 -0.223 0.000 1.119 217 L CA 0.645 55.318 54.840 -0.280 0.000 0.790 217 L CB -0.235 41.476 42.059 -0.579 0.000 0.919 217 L HN 0.181 nan 8.230 nan 0.000 0.443 218 Q N 0.717 120.452 119.800 -0.107 0.000 2.096 218 Q HA -0.151 4.185 4.340 -0.007 0.000 0.197 218 Q C 1.918 177.920 176.000 0.003 0.000 0.964 218 Q CA 1.457 57.294 55.803 0.056 0.000 0.838 218 Q CB 0.078 28.905 28.738 0.148 0.000 0.906 218 Q HN 0.438 nan 8.270 nan 0.000 0.444 219 E N -0.282 119.888 120.200 -0.051 0.000 2.208 219 E HA -0.100 4.246 4.350 -0.007 0.000 0.193 219 E C 1.916 178.377 176.600 -0.233 0.000 0.988 219 E CA 0.728 57.059 56.400 -0.116 0.000 0.828 219 E CB 0.020 29.654 29.700 -0.109 0.000 0.763 219 E HN 0.350 nan 8.360 nan 0.000 0.478 220 L N 0.547 121.667 121.223 -0.172 0.000 2.007 220 L HA -0.155 4.181 4.340 -0.007 0.000 0.205 220 L C 2.411 179.225 176.870 -0.095 0.000 1.073 220 L CA 0.877 55.616 54.840 -0.168 0.000 0.744 220 L CB -0.382 41.621 42.059 -0.094 0.000 0.898 220 L HN 0.144 nan 8.230 nan 0.000 0.435 221 L N -0.249 120.957 121.223 -0.027 0.000 2.263 221 L HA -0.129 4.207 4.340 -0.007 0.000 0.216 221 L C 0.891 177.786 176.870 0.041 0.000 1.111 221 L CA 0.906 55.769 54.840 0.038 0.000 0.773 221 L CB -0.990 41.132 42.059 0.105 0.000 0.906 221 L HN 0.434 nan 8.230 nan 0.000 0.439 222 T N -3.050 111.507 114.554 0.004 0.000 2.842 222 T HA 0.519 4.865 4.350 -0.007 0.000 0.308 222 T C -0.529 174.216 174.700 0.076 0.000 1.041 222 T CA -0.599 61.525 62.100 0.041 0.000 0.964 222 T CB 1.292 70.185 68.868 0.042 0.000 0.972 222 T HN 0.183 nan 8.240 nan 0.000 0.460 223 H N 0.000 119.088 119.070 0.031 0.000 2.539 223 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 223 H CA 0.000 56.063 56.048 0.024 0.000 1.023 223 H CB 0.000 29.776 29.762 0.023 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496