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 3l9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNWEEFLDPY IQAVGELKIK FRGIRKQFRK QKRHSPIEFV TGRVKPIESI DATA SEQUENCE KEKMVLRGIK KENLTQDMQD IAGLRIMVQF VDDVNDVLEL LRQRKDMKVI DATA SEQUENCE QERDYINNXK PSGYRSYHVI VEYPVDTISG QRIIMAEIQI RTLAMNFWAT DATA SEQUENCE IEHSLNYKYH GEFPEDIKRR LELTSKIAFQ LDEEMRQIRD DIKEAQLLF 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 0.000 176.077 176.300 -0.371 0.000 1.140 1 M CA 0.000 55.046 55.300 -0.423 0.000 0.988 1 M CB 0.000 32.184 32.600 -0.693 0.000 1.302 2 N N 2.363 120.873 118.700 -0.317 0.000 2.589 2 N HA 0.328 5.080 4.740 0.019 0.000 0.232 2 N C 0.205 175.659 175.510 -0.093 0.000 1.015 2 N CA -0.062 52.910 53.050 -0.129 0.000 0.931 2 N CB 0.530 38.995 38.487 -0.036 0.000 1.150 2 N HN 0.625 nan 8.380 nan 0.000 0.512 3 W N 1.789 123.131 121.300 0.070 0.000 2.379 3 W HA 0.003 4.663 4.660 -0.000 0.000 0.307 3 W C 2.030 178.641 176.519 0.154 0.000 1.200 3 W CA 0.542 57.959 57.345 0.119 0.000 1.297 3 W CB -0.025 29.476 29.460 0.069 0.000 1.140 3 W HN 0.591 nan 8.180 nan 0.000 0.507 4 E N 0.775 121.167 120.200 0.319 0.000 2.171 4 E HA -0.327 4.034 4.350 0.019 0.000 0.197 4 E C 2.002 178.710 176.600 0.179 0.000 0.997 4 E CA 1.821 58.348 56.400 0.212 0.000 0.810 4 E CB -0.137 29.650 29.700 0.144 0.000 0.738 4 E HN 0.465 nan 8.360 nan 0.000 0.467 5 E N -0.595 119.705 120.200 0.166 0.000 2.060 5 E HA -0.155 4.207 4.350 0.019 0.000 0.189 5 E C 1.944 178.645 176.600 0.167 0.000 0.974 5 E CA 0.655 57.133 56.400 0.130 0.000 0.808 5 E CB -0.308 29.447 29.700 0.091 0.000 0.768 5 E HN 0.351 nan 8.360 nan 0.000 0.453 6 F N 0.978 120.972 119.950 0.072 0.000 2.171 6 F HA -0.131 4.416 4.527 0.034 0.000 0.300 6 F C 1.698 177.645 175.800 0.244 0.000 1.090 6 F CA 0.799 58.861 58.000 0.103 0.000 1.293 6 F CB 0.046 39.042 39.000 -0.006 0.000 1.013 6 F HN 0.103 nan 8.300 nan 0.000 0.486 7 L N 0.632 122.011 121.223 0.261 0.000 2.478 7 L HA -0.061 4.291 4.340 0.019 0.000 0.223 7 L C 1.753 178.728 176.870 0.175 0.000 1.140 7 L CA 1.344 56.315 54.840 0.217 0.000 0.842 7 L CB -1.484 40.751 42.059 0.293 0.000 0.953 7 L HN 0.249 nan 8.230 nan 0.000 0.452 8 D N -0.007 120.454 120.400 0.102 0.000 2.104 8 D HA -0.151 4.500 4.640 0.019 0.000 0.194 8 D C -0.798 175.514 176.300 0.019 0.000 0.994 8 D CA 1.129 55.166 54.000 0.061 0.000 0.830 8 D CB -0.318 40.506 40.800 0.040 0.000 0.959 8 D HN 0.189 nan 8.370 nan 0.000 0.452 9 P HA -0.072 nan 4.420 nan 0.000 0.226 9 P C 0.396 177.577 177.300 -0.199 0.000 1.153 9 P CA 0.973 63.980 63.100 -0.154 0.000 0.777 9 P CB -0.128 31.406 31.700 -0.276 0.000 0.794 10 Y N -1.184 119.069 120.300 -0.079 0.000 2.365 10 Y HA 0.037 4.605 4.550 0.030 0.000 0.293 10 Y C 2.262 178.144 175.900 -0.030 0.000 1.119 10 Y CA 0.500 58.570 58.100 -0.050 0.000 1.203 10 Y CB -0.854 37.574 38.460 -0.054 0.000 1.026 10 Y HN -0.167 nan 8.280 nan 0.000 0.549 11 I N 0.047 120.696 120.570 0.132 0.000 2.179 11 I HA -0.344 3.837 4.170 0.019 0.000 0.242 11 I C 2.241 178.374 176.117 0.026 0.000 1.088 11 I CA 1.501 62.842 61.300 0.069 0.000 1.357 11 I CB -0.407 37.631 38.000 0.062 0.000 1.051 11 I HN 0.295 nan 8.210 nan 0.000 0.409 12 Q N 0.534 120.342 119.800 0.013 0.000 2.030 12 Q HA -0.227 4.124 4.340 0.019 0.000 0.204 12 Q C 2.514 178.502 176.000 -0.021 0.000 0.986 12 Q CA 1.844 57.645 55.803 -0.002 0.000 0.843 12 Q CB -0.408 28.330 28.738 -0.001 0.000 0.904 12 Q HN 0.596 nan 8.270 nan 0.000 0.420 13 A N 0.610 123.412 122.820 -0.030 0.000 1.908 13 A HA -0.177 4.155 4.320 0.019 0.000 0.218 13 A C 2.380 179.834 177.584 -0.217 0.000 1.181 13 A CA 1.659 53.626 52.037 -0.116 0.000 0.627 13 A CB -0.875 18.075 19.000 -0.083 0.000 0.818 13 A HN 0.229 nan 8.150 nan 0.000 0.445 14 V N -0.153 119.699 119.914 -0.103 0.000 2.407 14 V HA -0.196 3.936 4.120 0.019 0.000 0.248 14 V C 2.769 178.795 176.094 -0.114 0.000 1.055 14 V CA 1.967 64.209 62.300 -0.096 0.000 1.049 14 V CB -1.436 30.375 31.823 -0.021 0.000 0.662 14 V HN 0.635 nan 8.190 nan 0.000 0.455 15 G N -0.380 108.370 108.800 -0.083 0.000 2.404 15 G HA2 -0.203 3.768 3.960 0.019 0.000 0.215 15 G HA3 -0.203 3.768 3.960 0.019 0.000 0.215 15 G C 1.451 176.289 174.900 -0.104 0.000 1.174 15 G CA 0.816 45.875 45.100 -0.068 0.000 0.780 15 G HN 0.581 nan 8.290 nan 0.000 0.537 16 E N 0.186 120.307 120.200 -0.132 0.000 2.072 16 E HA -0.020 4.341 4.350 0.019 0.000 0.191 16 E C 2.574 178.988 176.600 -0.310 0.000 0.985 16 E CA 0.493 56.802 56.400 -0.152 0.000 0.801 16 E CB -0.217 29.449 29.700 -0.057 0.000 0.750 16 E HN 0.356 nan 8.360 nan 0.000 0.452 17 L N 1.217 122.138 121.223 -0.503 0.000 2.042 17 L HA -0.215 4.136 4.340 0.019 0.000 0.210 17 L C 2.459 178.960 176.870 -0.615 0.000 1.076 17 L CA 1.262 55.628 54.840 -0.789 0.000 0.749 17 L CB -0.353 41.236 42.059 -0.784 0.000 0.893 17 L HN 0.056 nan 8.230 nan 0.000 0.432 18 K N -0.125 120.108 120.400 -0.278 0.000 1.991 18 K HA -0.222 4.109 4.320 0.019 0.000 0.212 18 K C 2.102 178.659 176.600 -0.072 0.000 1.049 18 K CA 1.593 57.821 56.287 -0.097 0.000 0.932 18 K CB -0.321 32.156 32.500 -0.040 0.000 0.717 18 K HN 0.096 nan 8.250 nan 0.000 0.441 19 I N 1.776 122.291 120.570 -0.092 0.000 2.252 19 I HA -0.240 3.942 4.170 0.019 0.000 0.245 19 I C 1.994 178.085 176.117 -0.045 0.000 1.102 19 I CA 1.486 62.759 61.300 -0.046 0.000 1.385 19 I CB -0.101 37.875 38.000 -0.039 0.000 1.064 19 I HN 0.095 nan 8.210 nan 0.000 0.414 20 K N -0.512 119.813 120.400 -0.126 0.000 2.009 20 K HA -0.184 4.147 4.320 0.019 0.000 0.210 20 K C 2.024 178.660 176.600 0.059 0.000 1.049 20 K CA 1.615 57.846 56.287 -0.093 0.000 0.929 20 K CB -0.394 31.978 32.500 -0.212 0.000 0.714 20 K HN 0.119 nan 8.250 nan 0.000 0.440 21 F N 1.252 121.200 119.950 -0.003 0.000 2.293 21 F HA -0.055 4.482 4.527 0.017 0.000 0.300 21 F C 1.988 177.799 175.800 0.018 0.000 1.086 21 F CA 0.958 58.961 58.000 0.005 0.000 1.375 21 F CB -0.479 38.514 39.000 -0.012 0.000 1.045 21 F HN -0.029 nan 8.300 nan 0.000 0.516 22 R N -0.515 120.098 120.500 0.187 0.000 2.236 22 R HA 0.038 4.389 4.340 0.019 0.000 0.208 22 R C 2.338 178.697 176.300 0.098 0.000 1.036 22 R CA 0.739 56.914 56.100 0.126 0.000 1.001 22 R CB -0.595 29.759 30.300 0.090 0.000 0.896 22 R HN 0.307 nan 8.270 nan 0.000 0.464 23 G N 0.476 109.333 108.800 0.095 0.000 2.623 23 G HA2 -0.089 3.883 3.960 0.019 0.000 0.214 23 G HA3 -0.089 3.883 3.960 0.019 0.000 0.214 23 G C 1.337 176.283 174.900 0.076 0.000 1.138 23 G CA -0.073 45.067 45.100 0.066 0.000 0.794 23 G HN 0.113 nan 8.290 nan 0.000 0.535 24 I N 0.345 120.991 120.570 0.126 0.000 2.226 24 I HA -0.147 4.035 4.170 0.019 0.000 0.245 24 I C 2.796 179.056 176.117 0.237 0.000 1.100 24 I CA 1.273 62.667 61.300 0.158 0.000 1.374 24 I CB -0.113 38.010 38.000 0.205 0.000 1.057 24 I HN 0.150 nan 8.210 nan 0.000 0.413 25 R N 1.579 122.190 120.500 0.185 0.000 2.092 25 R HA -0.163 4.188 4.340 0.019 0.000 0.231 25 R C 2.181 178.553 176.300 0.120 0.000 1.119 25 R CA 1.405 57.602 56.100 0.162 0.000 0.970 25 R CB -0.084 30.264 30.300 0.081 0.000 0.864 25 R HN 0.228 nan 8.270 nan 0.000 0.440 26 K N 0.257 120.700 120.400 0.071 0.000 2.103 26 K HA -0.183 4.148 4.320 0.019 0.000 0.207 26 K C 2.300 178.907 176.600 0.012 0.000 1.048 26 K CA 1.967 58.270 56.287 0.027 0.000 0.930 26 K CB -0.056 32.452 32.500 0.013 0.000 0.716 26 K HN 0.403 nan 8.250 nan 0.000 0.444 27 Q N -0.320 119.479 119.800 -0.001 0.000 2.079 27 Q HA -0.113 4.238 4.340 0.019 0.000 0.200 27 Q C 1.991 177.927 176.000 -0.107 0.000 0.974 27 Q CA 1.353 57.102 55.803 -0.091 0.000 0.840 27 Q CB -0.123 28.503 28.738 -0.187 0.000 0.898 27 Q HN 0.219 nan 8.270 nan 0.000 0.430 28 F N 0.865 120.800 119.950 -0.026 0.000 2.102 28 F HA -0.159 4.379 4.527 0.018 0.000 0.298 28 F C 2.425 178.205 175.800 -0.032 0.000 1.105 28 F CA 1.354 59.339 58.000 -0.026 0.000 1.239 28 F CB -0.130 38.843 39.000 -0.044 0.000 0.991 28 F HN -0.049 nan 8.300 nan 0.000 0.474 29 R N -0.041 120.531 120.500 0.121 0.000 2.081 29 R HA -0.173 4.178 4.340 0.019 0.000 0.235 29 R C 2.150 178.424 176.300 -0.043 0.000 1.131 29 R CA 1.496 57.590 56.100 -0.010 0.000 0.960 29 R CB -0.405 29.840 30.300 -0.092 0.000 0.856 29 R HN 0.138 nan 8.270 nan 0.000 0.436 30 K N 1.118 121.499 120.400 -0.033 0.000 2.063 30 K HA -0.163 4.168 4.320 0.019 0.000 0.208 30 K C 1.645 178.233 176.600 -0.020 0.000 1.048 30 K CA 1.464 57.729 56.287 -0.037 0.000 0.928 30 K CB 0.139 32.616 32.500 -0.038 0.000 0.713 30 K HN 0.179 nan 8.250 nan 0.000 0.442 31 Q N 0.272 120.066 119.800 -0.011 0.000 2.431 31 Q HA -0.024 4.327 4.340 0.019 0.000 0.210 31 Q C -0.599 175.430 176.000 0.049 0.000 0.958 31 Q CA 0.129 55.936 55.803 0.007 0.000 0.957 31 Q CB 0.338 29.067 28.738 -0.016 0.000 1.007 31 Q HN -0.014 nan 8.270 nan 0.000 0.511 32 K N 0.942 121.371 120.400 0.048 0.000 3.490 32 K HA -0.211 4.120 4.320 0.019 0.000 0.273 32 K C -0.538 176.149 176.600 0.146 0.000 0.916 32 K CA 1.023 57.362 56.287 0.087 0.000 0.718 32 K CB -1.760 30.792 32.500 0.086 0.000 1.477 32 K HN 0.492 nan 8.250 nan 0.000 0.452 33 R N -0.642 119.970 120.500 0.185 0.000 2.888 33 R HA 0.561 4.913 4.340 0.019 0.000 0.266 33 R C -0.057 176.397 176.300 0.257 0.000 1.020 33 R CA -1.263 54.981 56.100 0.240 0.000 0.963 33 R CB 0.809 31.288 30.300 0.300 0.000 1.197 33 R HN 0.445 nan 8.270 nan 0.000 0.481 34 H N 0.209 119.357 119.070 0.129 0.000 2.928 34 H HA 0.069 4.636 4.556 0.019 0.000 0.338 34 H C -0.543 174.695 175.328 -0.150 0.000 1.047 34 H CA 0.668 56.747 56.048 0.051 0.000 1.435 34 H CB 0.784 30.566 29.762 0.034 0.000 1.428 34 H HN 0.381 nan 8.280 nan 0.000 0.590 35 S N 5.293 120.510 115.700 -0.805 0.000 2.438 35 S HA 0.247 4.728 4.470 0.019 0.000 0.293 35 S C -1.730 172.269 174.600 -1.002 0.000 1.141 35 S CA -1.580 56.104 58.200 -0.859 0.000 1.080 35 S CB 0.893 63.902 63.200 -0.319 0.000 0.978 35 S HN 0.687 nan 8.310 nan 0.000 0.479 36 P HA 0.089 nan 4.420 nan 0.000 0.222 36 P C -0.236 176.894 177.300 -0.282 0.000 1.147 36 P CA 0.857 63.704 63.100 -0.422 0.000 0.790 36 P CB 0.041 31.527 31.700 -0.357 0.000 0.780 37 I N -0.274 120.135 120.570 -0.269 0.000 2.359 37 I HA 0.152 4.333 4.170 0.019 0.000 0.294 37 I C 1.359 177.405 176.117 -0.118 0.000 0.987 37 I CA -0.292 60.910 61.300 -0.164 0.000 1.225 37 I CB 1.873 39.817 38.000 -0.093 0.000 1.366 37 I HN -0.143 nan 8.210 nan 0.000 0.466 38 E N 5.167 125.311 120.200 -0.095 0.000 2.132 38 E HA 0.120 4.481 4.350 0.019 0.000 0.193 38 E C -0.517 176.220 176.600 0.228 0.000 0.951 38 E CA 0.788 57.214 56.400 0.043 0.000 0.843 38 E CB 0.705 30.451 29.700 0.076 0.000 0.807 38 E HN 0.574 nan 8.360 nan 0.000 0.467 39 F N -2.409 117.526 119.950 -0.026 0.000 2.877 39 F HA 0.579 5.116 4.527 0.018 0.000 0.319 39 F C -1.523 174.283 175.800 0.011 0.000 1.174 39 F CA -1.315 56.684 58.000 -0.003 0.000 0.903 39 F CB 1.148 40.148 39.000 -0.001 0.000 1.357 39 F HN -0.385 nan 8.300 nan 0.000 0.472 40 V N 1.178 121.228 119.914 0.227 0.000 2.668 40 V HA 0.663 4.795 4.120 0.019 0.000 0.304 40 V C -0.528 175.675 176.094 0.182 0.000 1.071 40 V CA 0.043 62.407 62.300 0.105 0.000 0.894 40 V CB 1.743 33.651 31.823 0.141 0.000 1.008 40 V HN 1.198 nan 8.190 nan 0.000 0.425 41 T N 0.736 115.362 114.554 0.119 0.000 2.910 41 T HA 1.002 5.363 4.350 0.019 0.000 0.287 41 T C -0.107 174.635 174.700 0.070 0.000 1.050 41 T CA -0.474 61.697 62.100 0.118 0.000 1.011 41 T CB 2.316 71.268 68.868 0.139 0.000 1.195 41 T HN 1.640 nan 8.240 nan 0.000 0.540 42 G N 0.351 109.182 108.800 0.050 0.000 2.429 42 G HA2 0.558 4.529 3.960 0.019 0.000 0.300 42 G HA3 0.558 4.529 3.960 0.019 0.000 0.300 42 G C -1.596 173.315 174.900 0.017 0.000 1.598 42 G CA -0.931 44.188 45.100 0.031 0.000 0.863 42 G HN 1.034 nan 8.290 nan 0.000 0.614 43 R N -0.348 120.158 120.500 0.010 0.000 2.692 43 R HA 0.734 5.085 4.340 0.019 0.000 0.269 43 R C -1.351 174.955 176.300 0.009 0.000 1.030 43 R CA -0.940 55.163 56.100 0.006 0.000 0.882 43 R CB 1.279 31.575 30.300 -0.006 0.000 1.250 43 R HN 0.484 nan 8.270 nan 0.000 0.465 44 V N 2.046 121.968 119.914 0.015 0.000 2.686 44 V HA 0.133 4.264 4.120 0.019 0.000 0.295 44 V C 0.515 176.599 176.094 -0.015 0.000 1.055 44 V CA -0.327 61.983 62.300 0.017 0.000 1.050 44 V CB 1.120 32.966 31.823 0.038 0.000 0.984 44 V HN 0.723 nan 8.190 nan 0.000 0.482 45 K N 5.938 126.320 120.400 -0.029 0.000 2.412 45 K HA 0.199 4.530 4.320 0.019 0.000 0.281 45 K C -2.388 174.168 176.600 -0.074 0.000 1.027 45 K CA -1.155 55.104 56.287 -0.047 0.000 0.989 45 K CB 0.628 33.104 32.500 -0.040 0.000 0.935 45 K HN 0.394 nan 8.250 nan 0.000 0.475 46 P HA -0.013 nan 4.420 nan 0.000 0.269 46 P C 0.651 177.827 177.300 -0.208 0.000 1.215 46 P CA -0.031 62.993 63.100 -0.127 0.000 0.780 46 P CB 0.458 32.087 31.700 -0.118 0.000 0.898 47 I N 0.754 121.142 120.570 -0.304 0.000 2.315 47 I HA -0.299 3.882 4.170 0.019 0.000 0.251 47 I C 1.661 177.476 176.117 -0.504 0.000 1.125 47 I CA 1.739 62.681 61.300 -0.597 0.000 1.392 47 I CB -0.492 37.039 38.000 -0.781 0.000 1.065 47 I HN 0.419 nan 8.210 nan 0.000 0.424 48 E N 0.659 120.685 120.200 -0.290 0.000 2.106 48 E HA -0.119 4.243 4.350 0.019 0.000 0.192 48 E C 2.330 178.860 176.600 -0.118 0.000 0.984 48 E CA 1.240 57.533 56.400 -0.178 0.000 0.806 48 E CB -0.130 29.511 29.700 -0.099 0.000 0.750 48 E HN 0.309 nan 8.360 nan 0.000 0.458 49 S N 0.301 115.935 115.700 -0.110 0.000 2.383 49 S HA -0.056 4.425 4.470 0.019 0.000 0.227 49 S C 1.977 176.545 174.600 -0.054 0.000 1.026 49 S CA 0.692 58.861 58.200 -0.051 0.000 0.981 49 S CB -0.202 62.975 63.200 -0.039 0.000 0.818 49 S HN 0.199 nan 8.310 nan 0.000 0.472 50 I N 1.575 122.077 120.570 -0.113 0.000 2.163 50 I HA -0.242 3.939 4.170 0.019 0.000 0.243 50 I C 2.381 178.481 176.117 -0.028 0.000 1.085 50 I CA 1.305 62.563 61.300 -0.070 0.000 1.347 50 I CB -0.366 37.570 38.000 -0.106 0.000 1.044 50 I HN 0.223 nan 8.210 nan 0.000 0.408 51 K N 0.388 120.739 120.400 -0.082 0.000 2.057 51 K HA -0.231 4.101 4.320 0.019 0.000 0.207 51 K C 2.107 178.716 176.600 0.015 0.000 1.049 51 K CA 1.466 57.751 56.287 -0.004 0.000 0.931 51 K CB -0.124 32.356 32.500 -0.034 0.000 0.714 51 K HN 0.114 nan 8.250 nan 0.000 0.440 52 E N 1.234 121.436 120.200 0.003 0.000 2.031 52 E HA -0.211 4.150 4.350 0.019 0.000 0.193 52 E C 2.216 178.832 176.600 0.027 0.000 0.994 52 E CA 2.381 58.794 56.400 0.021 0.000 0.800 52 E CB -0.171 29.549 29.700 0.034 0.000 0.752 52 E HN 0.230 nan 8.360 nan 0.000 0.447 53 K N 0.252 120.669 120.400 0.029 0.000 2.152 53 K HA -0.123 4.208 4.320 0.019 0.000 0.206 53 K C 2.186 178.811 176.600 0.041 0.000 1.048 53 K CA 1.890 58.199 56.287 0.037 0.000 0.933 53 K CB -0.771 31.754 32.500 0.041 0.000 0.721 53 K HN 0.260 nan 8.250 nan 0.000 0.447 54 M N -0.143 119.484 119.600 0.044 0.000 2.132 54 M HA -0.093 4.398 4.480 0.019 0.000 0.263 54 M C 2.354 178.676 176.300 0.036 0.000 1.065 54 M CA 1.275 56.603 55.300 0.048 0.000 1.122 54 M CB -0.121 32.518 32.600 0.065 0.000 1.365 54 M HN 0.169 nan 8.290 nan 0.000 0.411 55 V N 0.502 120.435 119.914 0.032 0.000 2.295 55 V HA -0.257 3.874 4.120 0.019 0.000 0.246 55 V C 2.222 178.328 176.094 0.019 0.000 1.049 55 V CA 1.649 63.962 62.300 0.023 0.000 1.024 55 V CB -0.555 31.279 31.823 0.018 0.000 0.648 55 V HN 0.375 nan 8.190 nan 0.000 0.447 56 L N -0.679 120.557 121.223 0.022 0.000 2.072 56 L HA -0.032 4.319 4.340 0.019 0.000 0.205 56 L C 2.491 179.374 176.870 0.022 0.000 1.079 56 L CA 1.708 56.560 54.840 0.019 0.000 0.752 56 L CB -0.380 41.691 42.059 0.020 0.000 0.906 56 L HN 0.170 nan 8.230 nan 0.000 0.436 57 R N -0.626 119.891 120.500 0.029 0.000 2.300 57 R HA 0.244 4.595 4.340 0.019 0.000 0.199 57 R C 0.895 177.213 176.300 0.029 0.000 0.920 57 R CA 0.578 56.697 56.100 0.032 0.000 1.046 57 R CB 0.157 30.482 30.300 0.042 0.000 0.984 57 R HN 0.321 nan 8.270 nan 0.000 0.493 58 G N 2.102 110.918 108.800 0.026 0.000 2.272 58 G HA2 -0.243 3.728 3.960 0.019 0.000 0.280 58 G HA3 -0.243 3.728 3.960 0.019 0.000 0.280 58 G C -0.067 174.848 174.900 0.026 0.000 1.067 58 G CA -0.200 44.914 45.100 0.023 0.000 0.902 58 G HN 0.231 nan 8.290 nan 0.000 0.500 59 I N 0.318 120.906 120.570 0.031 0.000 2.312 59 I HA 0.267 4.449 4.170 0.019 0.000 0.290 59 I C 0.844 176.973 176.117 0.020 0.000 1.008 59 I CA -0.637 60.682 61.300 0.032 0.000 1.226 59 I CB 1.114 39.142 38.000 0.047 0.000 1.371 59 I HN 0.054 nan 8.210 nan 0.000 0.468 60 K N 5.316 125.721 120.400 0.009 0.000 2.168 60 K HA 0.142 4.474 4.320 0.019 0.000 0.258 60 K C 1.159 177.737 176.600 -0.037 0.000 1.010 60 K CA -0.525 55.756 56.287 -0.010 0.000 0.929 60 K CB 1.109 33.602 32.500 -0.010 0.000 0.998 60 K HN 0.531 nan 8.250 nan 0.000 0.479 61 K N 1.367 121.719 120.400 -0.081 0.000 2.097 61 K HA -0.176 4.156 4.320 0.019 0.000 0.206 61 K C 1.188 177.702 176.600 -0.144 0.000 1.049 61 K CA 1.323 57.504 56.287 -0.177 0.000 0.933 61 K CB -0.052 32.286 32.500 -0.269 0.000 0.717 61 K HN 0.517 nan 8.250 nan 0.000 0.442 62 E N 1.718 121.871 120.200 -0.078 0.000 2.333 62 E HA -0.185 4.176 4.350 0.019 0.000 0.198 62 E C 0.343 176.951 176.600 0.012 0.000 1.007 62 E CA 1.141 57.523 56.400 -0.031 0.000 0.845 62 E CB -0.619 29.069 29.700 -0.020 0.000 0.766 62 E HN 0.632 nan 8.360 nan 0.000 0.507 63 N N 0.167 118.876 118.700 0.015 0.000 2.234 63 N HA 0.225 4.976 4.740 0.019 0.000 0.227 63 N C 1.358 176.919 175.510 0.086 0.000 1.151 63 N CA -0.247 52.834 53.050 0.051 0.000 0.865 63 N CB 0.459 38.970 38.487 0.041 0.000 1.066 63 N HN -0.018 nan 8.380 nan 0.000 0.515 64 L N 0.222 121.497 121.223 0.086 0.000 1.976 64 L HA -0.179 4.172 4.340 0.019 0.000 0.209 64 L C 2.144 179.195 176.870 0.302 0.000 1.071 64 L CA 1.427 56.361 54.840 0.157 0.000 0.746 64 L CB -0.597 41.486 42.059 0.039 0.000 0.890 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 T N -0.669 114.123 114.554 0.397 0.000 2.746 65 T HA -0.261 4.100 4.350 0.019 0.000 0.267 65 T C 1.751 176.591 174.700 0.233 0.000 1.039 65 T CA 1.847 64.174 62.100 0.378 0.000 1.142 65 T CB -0.185 68.867 68.868 0.305 0.000 0.866 65 T HN 0.510 nan 8.240 nan 0.000 0.444 66 Q N 0.021 119.922 119.800 0.169 0.000 2.311 66 Q HA -0.020 4.331 4.340 0.019 0.000 0.203 66 Q C 0.990 177.059 176.000 0.115 0.000 0.954 66 Q CA 1.238 57.113 55.803 0.120 0.000 0.885 66 Q CB 0.161 28.952 28.738 0.088 0.000 0.963 66 Q HN 0.287 nan 8.270 nan 0.000 0.471 67 D N -0.243 120.231 120.400 0.124 0.000 2.454 67 D HA 0.164 4.816 4.640 0.019 0.000 0.219 67 D C -0.144 176.225 176.300 0.114 0.000 1.081 67 D CA 0.144 54.206 54.000 0.104 0.000 0.867 67 D CB 0.496 41.344 40.800 0.081 0.000 1.054 67 D HN 0.234 nan 8.370 nan 0.000 0.500 68 M N 1.239 120.925 119.600 0.143 0.000 2.188 68 M HA 0.153 4.644 4.480 0.019 0.000 0.357 68 M C 0.607 177.000 176.300 0.156 0.000 1.204 68 M CA 0.049 55.432 55.300 0.139 0.000 1.095 68 M CB 1.347 34.031 32.600 0.140 0.000 1.604 68 M HN -0.242 nan 8.290 nan 0.000 0.464 69 Q N 1.331 121.211 119.800 0.133 0.000 2.391 69 Q HA 0.015 4.366 4.340 0.019 0.000 0.211 69 Q C -0.214 175.868 176.000 0.138 0.000 0.908 69 Q CA 0.584 56.470 55.803 0.139 0.000 0.920 69 Q CB 0.567 29.380 28.738 0.125 0.000 1.056 69 Q HN 0.798 nan 8.270 nan 0.000 0.523 70 D N -0.629 119.839 120.400 0.112 0.000 2.696 70 D HA 0.118 4.769 4.640 0.019 0.000 0.269 70 D C 0.945 177.281 176.300 0.061 0.000 1.319 70 D CA -0.235 53.817 54.000 0.087 0.000 0.826 70 D CB -0.150 40.689 40.800 0.064 0.000 1.086 70 D HN 0.132 nan 8.370 nan 0.000 0.481 71 I N 0.867 121.471 120.570 0.058 0.000 2.090 71 I HA -0.122 4.060 4.170 0.019 0.000 0.236 71 I C 1.431 177.553 176.117 0.009 0.000 1.064 71 I CA 0.954 62.217 61.300 -0.060 0.000 1.324 71 I CB -0.310 37.455 38.000 -0.392 0.000 1.044 71 I HN 0.088 nan 8.210 nan 0.000 0.399 72 A N 1.060 123.980 122.820 0.168 0.000 2.450 72 A HA 0.514 4.845 4.320 0.019 0.000 0.255 72 A C 0.253 177.890 177.584 0.089 0.000 1.096 72 A CA 0.207 52.337 52.037 0.156 0.000 0.778 72 A CB -0.117 19.006 19.000 0.207 0.000 1.031 72 A HN 0.431 nan 8.150 nan 0.000 0.494 73 G N 1.355 110.184 108.800 0.048 0.000 2.609 73 G HA2 0.571 4.542 3.960 0.019 0.000 0.308 73 G HA3 0.571 4.542 3.960 0.019 0.000 0.308 73 G C -1.147 173.770 174.900 0.029 0.000 1.369 73 G CA -0.391 44.726 45.100 0.029 0.000 0.958 73 G HN 0.606 nan 8.290 nan 0.000 0.499 74 L N 1.350 122.600 121.223 0.046 0.000 2.341 74 L HA 0.682 5.033 4.340 0.019 0.000 0.267 74 L C 0.150 177.041 176.870 0.035 0.000 1.009 74 L CA -0.790 54.091 54.840 0.069 0.000 0.819 74 L CB 2.506 44.663 42.059 0.164 0.000 1.323 74 L HN 0.395 nan 8.230 nan 0.000 0.425 75 R N 3.058 123.571 120.500 0.021 0.000 2.476 75 R HA 0.590 4.942 4.340 0.019 0.000 0.305 75 R C -1.317 174.931 176.300 -0.086 0.000 0.965 75 R CA -0.590 55.488 56.100 -0.037 0.000 0.867 75 R CB 1.924 32.197 30.300 -0.045 0.000 1.176 75 R HN 0.501 nan 8.270 nan 0.000 0.447 76 I N 4.034 124.523 120.570 -0.134 0.000 2.330 76 I HA 0.225 4.406 4.170 0.019 0.000 0.286 76 I C -0.251 175.705 176.117 -0.270 0.000 1.025 76 I CA -0.812 60.365 61.300 -0.205 0.000 1.197 76 I CB 1.340 39.200 38.000 -0.234 0.000 1.358 76 I HN 0.336 nan 8.210 nan 0.000 0.467 77 M N 7.844 127.168 119.600 -0.459 0.000 2.105 77 M HA 0.242 4.733 4.480 0.019 0.000 0.350 77 M C -0.210 175.873 176.300 -0.361 0.000 1.308 77 M CA -0.306 54.670 55.300 -0.541 0.000 1.108 77 M CB 0.909 32.781 32.600 -1.214 0.000 1.622 77 M HN 0.406 nan 8.290 nan 0.000 0.468 78 V N 1.969 121.747 119.914 -0.227 0.000 2.850 78 V HA 0.493 4.624 4.120 0.019 0.000 0.315 78 V C 0.683 176.678 176.094 -0.165 0.000 1.064 78 V CA -0.724 61.477 62.300 -0.166 0.000 0.979 78 V CB 1.739 33.493 31.823 -0.115 0.000 1.039 78 V HN 0.917 nan 8.190 nan 0.000 0.452 79 Q N 0.840 120.518 119.800 -0.205 0.000 2.096 79 Q HA 0.166 4.518 4.340 0.019 0.000 0.197 79 Q C -0.367 175.279 176.000 -0.590 0.000 0.964 79 Q CA 1.231 56.773 55.803 -0.435 0.000 0.838 79 Q CB 0.167 28.541 28.738 -0.607 0.000 0.906 79 Q HN 0.746 nan 8.270 nan 0.000 0.444 80 F N -1.579 118.368 119.950 -0.006 0.000 2.546 80 F HA 0.230 4.769 4.527 0.019 0.000 0.320 80 F C 0.933 176.701 175.800 -0.053 0.000 1.076 80 F CA -0.945 57.030 58.000 -0.042 0.000 0.928 80 F CB 1.251 40.218 39.000 -0.054 0.000 1.189 80 F HN -0.323 nan 8.300 nan 0.000 0.465 81 V N 1.246 121.242 119.914 0.136 0.000 2.317 81 V HA -0.342 3.789 4.120 0.019 0.000 0.251 81 V C 1.306 177.427 176.094 0.045 0.000 1.065 81 V CA 2.557 64.884 62.300 0.046 0.000 1.049 81 V CB -0.598 31.223 31.823 -0.004 0.000 0.651 81 V HN 0.789 nan 8.190 nan 0.000 0.450 82 D N -0.303 120.133 120.400 0.060 0.000 2.182 82 D HA -0.169 4.482 4.640 0.019 0.000 0.201 82 D C 1.728 178.046 176.300 0.029 0.000 0.986 82 D CA 1.194 55.206 54.000 0.019 0.000 0.847 82 D CB -0.282 40.500 40.800 -0.030 0.000 0.942 82 D HN 0.444 nan 8.370 nan 0.000 0.467 83 D N 0.037 120.489 120.400 0.087 0.000 2.310 83 D HA -0.075 4.576 4.640 0.019 0.000 0.212 83 D C 2.059 178.334 176.300 -0.041 0.000 0.965 83 D CA 0.229 54.257 54.000 0.047 0.000 0.879 83 D CB 0.068 40.924 40.800 0.094 0.000 0.921 83 D HN 0.146 nan 8.370 nan 0.000 0.510 84 V N 1.638 121.519 119.914 -0.054 0.000 2.287 84 V HA -0.247 3.884 4.120 0.019 0.000 0.248 84 V C 2.101 178.085 176.094 -0.184 0.000 1.053 84 V CA 1.448 63.674 62.300 -0.124 0.000 1.027 84 V CB -0.404 31.354 31.823 -0.109 0.000 0.646 84 V HN 0.178 nan 8.190 nan 0.000 0.447 85 N N 0.216 118.832 118.700 -0.140 0.000 2.244 85 N HA -0.135 4.616 4.740 0.019 0.000 0.183 85 N C 1.520 176.971 175.510 -0.099 0.000 1.016 85 N CA 1.445 54.411 53.050 -0.140 0.000 0.866 85 N CB -0.395 38.042 38.487 -0.084 0.000 0.980 85 N HN 0.526 nan 8.380 nan 0.000 0.430 86 D N 0.547 120.904 120.400 -0.071 0.000 2.097 86 D HA -0.068 4.583 4.640 0.019 0.000 0.197 86 D C 2.058 178.324 176.300 -0.056 0.000 0.984 86 D CA 0.579 54.553 54.000 -0.044 0.000 0.826 86 D CB -0.392 40.383 40.800 -0.041 0.000 0.973 86 D HN -0.004 nan 8.370 nan 0.000 0.460 87 V N 1.278 121.130 119.914 -0.103 0.000 2.453 87 V HA -0.222 3.910 4.120 0.019 0.000 0.252 87 V C 2.435 178.451 176.094 -0.130 0.000 1.068 87 V CA 1.043 63.268 62.300 -0.125 0.000 1.070 87 V CB -0.300 31.419 31.823 -0.173 0.000 0.664 87 V HN 0.135 nan 8.190 nan 0.000 0.461 88 L N 0.128 121.259 121.223 -0.154 0.000 2.044 88 L HA -0.106 4.245 4.340 0.019 0.000 0.205 88 L C 2.725 179.551 176.870 -0.073 0.000 1.075 88 L CA 1.841 56.588 54.840 -0.156 0.000 0.747 88 L CB -1.315 40.594 42.059 -0.251 0.000 0.903 88 L HN 0.355 nan 8.230 nan 0.000 0.435 89 E N -0.359 119.812 120.200 -0.049 0.000 2.097 89 E HA -0.239 4.123 4.350 0.019 0.000 0.196 89 E C 2.297 178.904 176.600 0.012 0.000 1.000 89 E CA 1.370 57.766 56.400 -0.008 0.000 0.804 89 E CB -0.697 29.007 29.700 0.007 0.000 0.740 89 E HN 0.539 nan 8.360 nan 0.000 0.454 90 L N -0.572 120.661 121.223 0.017 0.000 2.027 90 L HA -0.130 4.222 4.340 0.019 0.000 0.206 90 L C 2.498 179.388 176.870 0.033 0.000 1.074 90 L CA 0.905 55.769 54.840 0.040 0.000 0.745 90 L CB -0.436 41.662 42.059 0.064 0.000 0.898 90 L HN 0.214 nan 8.230 nan 0.000 0.433 91 L N -0.289 120.933 121.223 -0.002 0.000 2.046 91 L HA -0.175 4.176 4.340 0.019 0.000 0.208 91 L C 2.701 179.603 176.870 0.055 0.000 1.077 91 L CA 1.716 56.568 54.840 0.019 0.000 0.747 91 L CB -0.760 41.275 42.059 -0.039 0.000 0.896 91 L HN 0.141 nan 8.230 nan 0.000 0.432 92 R N -0.535 119.987 120.500 0.036 0.000 2.148 92 R HA -0.172 4.179 4.340 0.019 0.000 0.227 92 R C 1.888 178.216 176.300 0.047 0.000 1.103 92 R CA 1.231 57.357 56.100 0.044 0.000 0.983 92 R CB -0.171 30.148 30.300 0.032 0.000 0.874 92 R HN 0.590 nan 8.270 nan 0.000 0.451 93 Q N 0.319 120.145 119.800 0.043 0.000 2.403 93 Q HA 0.078 4.429 4.340 0.019 0.000 0.203 93 Q C 0.029 176.058 176.000 0.049 0.000 0.932 93 Q CA 0.191 56.018 55.803 0.041 0.000 0.945 93 Q CB 0.242 29.000 28.738 0.033 0.000 1.045 93 Q HN 0.024 nan 8.270 nan 0.000 0.511 94 R N 0.606 121.147 120.500 0.069 0.000 2.594 94 R HA 0.159 4.510 4.340 0.019 0.000 0.272 94 R C 0.068 176.410 176.300 0.070 0.000 1.074 94 R CA -0.133 56.017 56.100 0.083 0.000 1.105 94 R CB 0.515 30.894 30.300 0.133 0.000 1.008 94 R HN -0.031 nan 8.270 nan 0.000 0.472 95 K N 0.721 121.155 120.400 0.057 0.000 2.373 95 K HA -0.006 4.325 4.320 0.019 0.000 0.200 95 K C 0.351 176.968 176.600 0.028 0.000 1.054 95 K CA 0.374 56.684 56.287 0.037 0.000 1.065 95 K CB 0.419 32.931 32.500 0.021 0.000 0.886 95 K HN 0.565 nan 8.250 nan 0.000 0.546 96 D N 0.438 120.869 120.400 0.050 0.000 2.328 96 D HA 0.020 4.671 4.640 0.019 0.000 0.221 96 D C 0.507 176.836 176.300 0.048 0.000 1.072 96 D CA 0.036 54.050 54.000 0.024 0.000 0.850 96 D CB -0.063 40.772 40.800 0.058 0.000 0.922 96 D HN 0.252 nan 8.370 nan 0.000 0.516 97 M N -2.677 116.986 119.600 0.104 0.000 2.682 97 M HA 0.458 4.950 4.480 0.019 0.000 0.272 97 M C -1.858 174.507 176.300 0.110 0.000 1.232 97 M CA -1.020 54.371 55.300 0.152 0.000 0.849 97 M CB 2.847 35.630 32.600 0.305 0.000 1.695 97 M HN -0.333 nan 8.290 nan 0.000 0.481 98 K N 1.952 122.415 120.400 0.104 0.000 2.426 98 K HA 0.549 4.880 4.320 0.019 0.000 0.254 98 K C -1.726 174.935 176.600 0.101 0.000 0.936 98 K CA -0.498 55.840 56.287 0.085 0.000 0.801 98 K CB 2.423 34.958 32.500 0.058 0.000 1.139 98 K HN 0.780 nan 8.250 nan 0.000 0.424 99 V N 6.911 126.883 119.914 0.097 0.000 2.479 99 V HA 0.048 4.179 4.120 0.019 0.000 0.281 99 V C 1.371 177.518 176.094 0.088 0.000 1.031 99 V CA 0.263 62.624 62.300 0.101 0.000 1.038 99 V CB 0.229 32.108 31.823 0.094 0.000 0.981 99 V HN 0.767 nan 8.190 nan 0.000 0.478 100 I N 1.251 121.878 120.570 0.094 0.000 4.227 100 I HA 0.467 4.648 4.170 0.019 0.000 0.334 100 I C 0.457 176.623 176.117 0.081 0.000 1.341 100 I CA 0.219 61.568 61.300 0.081 0.000 1.123 100 I CB 0.474 38.522 38.000 0.079 0.000 1.097 100 I HN 0.607 nan 8.210 nan 0.000 0.399 101 Q N 1.916 121.773 119.800 0.095 0.000 2.352 101 Q HA 0.431 4.782 4.340 0.019 0.000 0.270 101 Q C -1.670 174.395 176.000 0.108 0.000 1.006 101 Q CA -0.452 55.404 55.803 0.089 0.000 0.880 101 Q CB 2.624 31.414 28.738 0.088 0.000 1.392 101 Q HN 0.379 nan 8.270 nan 0.000 0.401 102 E N 2.633 122.882 120.200 0.082 0.000 2.266 102 E HA 0.593 4.954 4.350 0.019 0.000 0.268 102 E C -1.177 175.361 176.600 -0.104 0.000 0.879 102 E CA -0.859 55.592 56.400 0.085 0.000 0.762 102 E CB 2.533 32.358 29.700 0.208 0.000 1.199 102 E HN 0.337 nan 8.360 nan 0.000 0.422 103 R N 1.638 121.944 120.500 -0.323 0.000 2.515 103 R HA 0.197 4.548 4.340 0.019 0.000 0.291 103 R C -1.470 174.199 176.300 -1.052 0.000 1.046 103 R CA -0.728 55.031 56.100 -0.569 0.000 0.914 103 R CB 1.623 31.671 30.300 -0.421 0.000 1.191 103 R HN 0.432 nan 8.270 nan 0.000 0.435 104 D N 2.883 122.702 120.400 -0.968 0.000 2.359 104 D HA 0.098 4.750 4.640 0.019 0.000 0.230 104 D C -0.527 175.402 176.300 -0.619 0.000 1.118 104 D CA -0.155 53.343 54.000 -0.836 0.000 0.844 104 D CB 0.672 41.272 40.800 -0.334 0.000 1.059 104 D HN 0.528 nan 8.370 nan 0.000 0.493 105 Y N 3.430 123.603 120.300 -0.212 0.000 2.720 105 Y HA 0.309 4.871 4.550 0.020 0.000 0.277 105 Y C 1.369 177.245 175.900 -0.042 0.000 1.144 105 Y CA -0.365 57.683 58.100 -0.086 0.000 1.221 105 Y CB 0.302 38.749 38.460 -0.022 0.000 1.163 105 Y HN 0.384 nan 8.280 nan 0.000 0.537 106 I N -0.748 119.887 120.570 0.108 0.000 2.729 106 I HA -0.108 4.073 4.170 0.019 0.000 0.256 106 I C 1.230 177.414 176.117 0.111 0.000 1.115 106 I CA 0.444 61.816 61.300 0.121 0.000 1.446 106 I CB 0.018 38.115 38.000 0.163 0.000 1.176 106 I HN 0.165 nan 8.210 nan 0.000 0.446 107 N N 1.841 120.592 118.700 0.085 0.000 2.309 107 N HA -0.109 4.642 4.740 0.019 0.000 0.182 107 N C 1.009 176.541 175.510 0.036 0.000 1.018 107 N CA 0.810 53.899 53.050 0.065 0.000 0.876 107 N CB -1.324 37.188 38.487 0.042 0.000 0.972 107 N HN 0.431 nan 8.380 nan 0.000 0.434 111 P HA 0.176 nan 4.420 nan 0.000 0.235 111 P C -1.097 175.783 177.300 -0.699 0.000 1.765 111 P CA 0.157 62.577 63.100 -1.132 0.000 1.034 111 P CB 0.366 31.387 31.700 -1.132 0.000 1.984 112 S N 0.277 115.714 115.700 -0.437 0.000 2.645 112 S HA 0.596 5.077 4.470 0.019 0.000 0.268 112 S C -0.368 174.088 174.600 -0.239 0.000 1.110 112 S CA 0.303 58.342 58.200 -0.268 0.000 0.823 112 S CB 0.497 63.587 63.200 -0.184 0.000 1.091 112 S HN 0.608 nan 8.310 nan 0.000 0.466 113 G N 1.182 109.807 108.800 -0.292 0.000 2.796 113 G HA2 -0.149 3.823 3.960 0.019 0.000 0.226 113 G HA3 -0.149 3.823 3.960 0.019 0.000 0.226 113 G C -0.517 174.053 174.900 -0.549 0.000 1.381 113 G CA 0.101 45.006 45.100 -0.324 0.000 0.867 113 G HN 1.828 nan 8.290 nan 0.000 0.552 114 Y N 1.527 121.548 120.300 -0.465 0.000 2.993 114 Y HA 0.342 4.905 4.550 0.022 0.000 0.340 114 Y C 1.231 177.065 175.900 -0.110 0.000 1.273 114 Y CA 1.053 59.022 58.100 -0.218 0.000 1.545 114 Y CB 0.413 38.904 38.460 0.051 0.000 1.275 114 Y HN 0.598 nan 8.280 nan 0.000 0.617 115 R N 4.409 124.526 120.500 -0.637 0.000 2.512 115 R HA 0.490 4.841 4.340 0.019 0.000 0.291 115 R C -1.396 174.614 176.300 -0.484 0.000 1.097 115 R CA -0.598 55.277 56.100 -0.375 0.000 0.940 115 R CB 1.805 32.013 30.300 -0.152 0.000 1.198 115 R HN 0.730 nan 8.270 nan 0.000 0.429 116 S N 2.190 117.737 115.700 -0.255 0.000 2.627 116 S HA 0.413 4.894 4.470 0.019 0.000 0.268 116 S C -2.204 172.574 174.600 0.297 0.000 1.130 116 S CA -0.614 57.577 58.200 -0.015 0.000 0.819 116 S CB 1.380 64.532 63.200 -0.080 0.000 1.100 116 S HN 0.515 nan 8.310 nan 0.000 0.465 117 Y N 1.998 122.464 120.300 0.276 0.000 2.338 117 Y HA 0.545 5.106 4.550 0.019 0.000 0.333 117 Y C -0.503 175.664 175.900 0.445 0.000 0.968 117 Y CA -0.440 57.829 58.100 0.282 0.000 1.123 117 Y CB 1.287 39.815 38.460 0.113 0.000 1.165 117 Y HN 0.764 nan 8.280 nan 0.000 0.452 118 H N 5.050 124.215 119.070 0.159 0.000 2.476 118 H HA 0.590 5.156 4.556 0.018 0.000 0.328 118 H C -1.084 174.363 175.328 0.198 0.000 1.073 118 H CA -1.186 54.989 56.048 0.211 0.000 1.229 118 H CB 1.824 31.727 29.762 0.234 0.000 1.432 118 H HN 0.315 nan 8.280 nan 0.000 0.477 119 V N 5.272 125.375 119.914 0.315 0.000 2.540 119 V HA 0.209 4.340 4.120 0.019 0.000 0.302 119 V C -0.228 175.975 176.094 0.182 0.000 1.035 119 V CA -0.796 61.649 62.300 0.241 0.000 0.873 119 V CB 1.918 33.863 31.823 0.205 0.000 0.992 119 V HN 0.617 nan 8.190 nan 0.000 0.428 120 I N 5.612 126.280 120.570 0.164 0.000 2.377 120 I HA 0.575 4.756 4.170 0.019 0.000 0.293 120 I C -0.053 176.149 176.117 0.143 0.000 0.987 120 I CA -0.527 60.862 61.300 0.148 0.000 1.185 120 I CB 1.726 39.809 38.000 0.138 0.000 1.341 120 I HN 0.514 nan 8.210 nan 0.000 0.455 121 V N 2.705 122.709 119.914 0.151 0.000 2.735 121 V HA 0.598 4.729 4.120 0.019 0.000 0.310 121 V C -0.276 175.912 176.094 0.158 0.000 1.061 121 V CA -0.848 61.547 62.300 0.158 0.000 0.913 121 V CB 2.028 33.966 31.823 0.193 0.000 1.005 121 V HN 0.708 nan 8.190 nan 0.000 0.428 122 E N 2.731 123.014 120.200 0.139 0.000 2.229 122 E HA 0.398 4.760 4.350 0.019 0.000 0.283 122 E C -1.768 174.925 176.600 0.155 0.000 1.030 122 E CA -0.313 56.160 56.400 0.122 0.000 0.836 122 E CB 1.660 31.405 29.700 0.075 0.000 1.068 122 E HN 0.768 nan 8.360 nan 0.000 0.401 123 Y N 4.749 125.046 120.300 -0.005 0.000 2.326 123 Y HA 0.324 4.885 4.550 0.018 0.000 0.329 123 Y C -2.628 173.235 175.900 -0.061 0.000 0.973 123 Y CA -2.779 55.304 58.100 -0.029 0.000 1.162 123 Y CB 1.636 40.072 38.460 -0.039 0.000 1.147 123 Y HN 0.368 nan 8.280 nan 0.000 0.456 124 P HA 0.176 nan 4.420 nan 0.000 0.287 124 P C -1.331 175.649 177.300 -0.534 0.000 1.294 124 P CA -0.058 62.791 63.100 -0.418 0.000 0.776 124 P CB 1.356 32.859 31.700 -0.327 0.000 0.889 125 V N 4.067 123.830 119.914 -0.251 0.000 2.409 125 V HA 0.312 4.443 4.120 0.019 0.000 0.291 125 V C -0.775 175.254 176.094 -0.107 0.000 1.020 125 V CA -0.689 61.532 62.300 -0.132 0.000 0.848 125 V CB 1.240 33.061 31.823 -0.004 0.000 0.990 125 V HN 0.370 nan 8.190 nan 0.000 0.430 126 D N 4.541 124.888 120.400 -0.088 0.000 2.348 126 D HA 0.464 5.115 4.640 0.019 0.000 0.253 126 D C 0.468 176.740 176.300 -0.046 0.000 1.161 126 D CA 0.381 54.341 54.000 -0.066 0.000 0.876 126 D CB 1.313 42.078 40.800 -0.058 0.000 1.160 126 D HN 0.839 nan 8.370 nan 0.000 0.459 127 T N -1.216 113.311 114.554 -0.045 0.000 2.919 127 T HA 0.327 4.688 4.350 0.019 0.000 0.282 127 T C 1.500 176.185 174.700 -0.025 0.000 1.020 127 T CA -0.969 61.111 62.100 -0.033 0.000 0.994 127 T CB 0.789 69.634 68.868 -0.038 0.000 1.180 127 T HN 0.408 nan 8.240 nan 0.000 0.566 128 I N -0.707 119.853 120.570 -0.017 0.000 2.756 128 I HA 0.020 4.202 4.170 0.019 0.000 0.262 128 I C 1.671 177.781 176.117 -0.012 0.000 1.225 128 I CA 1.302 62.595 61.300 -0.012 0.000 1.472 128 I CB -0.521 37.475 38.000 -0.007 0.000 1.094 128 I HN 0.610 nan 8.210 nan 0.000 0.454 129 S N 0.040 115.732 115.700 -0.014 0.000 2.568 129 S HA 0.622 5.103 4.470 0.019 0.000 0.232 129 S C 0.697 175.286 174.600 -0.018 0.000 0.975 129 S CA 0.043 58.235 58.200 -0.013 0.000 0.949 129 S CB 0.045 63.240 63.200 -0.008 0.000 0.829 129 S HN 0.913 nan 8.310 nan 0.000 0.479 130 G N 0.711 109.496 108.800 -0.025 0.000 2.353 130 G HA2 0.033 4.004 3.960 0.019 0.000 0.615 130 G HA3 0.033 4.004 3.960 0.019 0.000 0.615 130 G C -1.381 173.493 174.900 -0.044 0.000 1.280 130 G CA -0.881 44.201 45.100 -0.031 0.000 1.000 130 G HN 0.454 nan 8.290 nan 0.000 0.516 131 Q N -0.030 119.740 119.800 -0.050 0.000 2.288 131 Q HA 0.591 4.942 4.340 0.019 0.000 0.254 131 Q C -0.057 175.900 176.000 -0.072 0.000 0.932 131 Q CA -0.364 55.398 55.803 -0.069 0.000 0.902 131 Q CB 0.479 29.173 28.738 -0.073 0.000 1.203 131 Q HN 0.475 nan 8.270 nan 0.000 0.415 132 R N 4.229 124.672 120.500 -0.096 0.000 2.561 132 R HA 0.448 4.799 4.340 0.019 0.000 0.297 132 R C -0.737 175.490 176.300 -0.121 0.000 0.969 132 R CA -0.794 55.242 56.100 -0.106 0.000 0.879 132 R CB 1.254 31.467 30.300 -0.145 0.000 1.178 132 R HN 0.674 nan 8.270 nan 0.000 0.445 133 I N 5.568 126.085 120.570 -0.089 0.000 2.291 133 I HA 0.206 4.388 4.170 0.019 0.000 0.292 133 I C 0.627 176.702 176.117 -0.071 0.000 1.064 133 I CA -0.621 60.636 61.300 -0.073 0.000 1.269 133 I CB 0.087 38.067 38.000 -0.034 0.000 1.418 133 I HN 0.515 nan 8.210 nan 0.000 0.485 134 I N 4.039 124.549 120.570 -0.101 0.000 2.822 134 I HA 0.608 4.789 4.170 0.019 0.000 0.312 134 I C -0.335 175.818 176.117 0.061 0.000 1.011 134 I CA -0.806 60.417 61.300 -0.127 0.000 1.105 134 I CB 1.559 39.223 38.000 -0.559 0.000 1.291 134 I HN 0.360 nan 8.210 nan 0.000 0.474 135 M N 3.501 123.205 119.600 0.174 0.000 2.336 135 M HA 0.742 5.233 4.480 0.019 0.000 0.342 135 M C -0.600 175.830 176.300 0.215 0.000 1.128 135 M CA -0.623 54.789 55.300 0.188 0.000 1.016 135 M CB 1.906 34.615 32.600 0.180 0.000 1.665 135 M HN 0.907 nan 8.290 nan 0.000 0.445 136 A N 2.648 125.568 122.820 0.167 0.000 2.365 136 A HA 0.546 4.877 4.320 0.019 0.000 0.318 136 A C -0.949 176.714 177.584 0.131 0.000 1.091 136 A CA -0.647 51.476 52.037 0.143 0.000 0.763 136 A CB 1.138 20.192 19.000 0.090 0.000 1.248 136 A HN 0.825 nan 8.150 nan 0.000 0.442 137 E N 2.588 122.852 120.200 0.107 0.000 2.115 137 E HA 0.493 4.855 4.350 0.019 0.000 0.282 137 E C -1.254 175.387 176.600 0.068 0.000 0.987 137 E CA -0.340 56.113 56.400 0.087 0.000 0.797 137 E CB 0.466 30.198 29.700 0.054 0.000 1.086 137 E HN 0.551 nan 8.360 nan 0.000 0.397 138 I N 4.681 125.306 120.570 0.091 0.000 2.304 138 I HA 0.143 4.325 4.170 0.019 0.000 0.291 138 I C 0.136 176.279 176.117 0.043 0.000 1.018 138 I CA -0.372 60.972 61.300 0.073 0.000 1.260 138 I CB 1.250 39.298 38.000 0.080 0.000 1.390 138 I HN 0.456 nan 8.210 nan 0.000 0.475 139 Q N 6.573 126.369 119.800 -0.008 0.000 2.256 139 Q HA 0.617 4.969 4.340 0.019 0.000 0.257 139 Q C -0.900 175.111 176.000 0.018 0.000 0.936 139 Q CA -0.644 55.162 55.803 0.004 0.000 0.903 139 Q CB 2.768 31.452 28.738 -0.089 0.000 1.263 139 Q HN 0.567 nan 8.270 nan 0.000 0.440 140 I N 2.627 123.247 120.570 0.082 0.000 2.378 140 I HA 0.510 4.692 4.170 0.019 0.000 0.291 140 I C -0.268 175.864 176.117 0.025 0.000 0.992 140 I CA -0.540 60.765 61.300 0.008 0.000 1.154 140 I CB 1.230 39.219 38.000 -0.018 0.000 1.315 140 I HN 0.400 nan 8.210 nan 0.000 0.448 141 R N 2.752 123.226 120.500 -0.044 0.000 2.668 141 R HA 0.447 4.798 4.340 0.019 0.000 0.272 141 R C -0.624 175.635 176.300 -0.067 0.000 1.019 141 R CA -0.838 55.241 56.100 -0.034 0.000 0.894 141 R CB 2.477 32.763 30.300 -0.025 0.000 1.228 141 R HN 0.737 nan 8.270 nan 0.000 0.460 142 T N -0.584 113.946 114.554 -0.040 0.000 2.766 142 T HA 0.102 4.463 4.350 0.019 0.000 0.295 142 T C 1.446 176.134 174.700 -0.019 0.000 1.024 142 T CA -0.748 61.322 62.100 -0.050 0.000 1.018 142 T CB 0.494 69.339 68.868 -0.039 0.000 1.002 142 T HN 0.202 nan 8.240 nan 0.000 0.532 143 L N 1.257 122.471 121.223 -0.015 0.000 2.012 143 L HA -0.007 4.344 4.340 0.019 0.000 0.210 143 L C 3.060 179.997 176.870 0.112 0.000 1.073 143 L CA 2.189 57.062 54.840 0.056 0.000 0.748 143 L CB -2.252 39.836 42.059 0.048 0.000 0.891 143 L HN 0.977 nan 8.230 nan 0.000 0.431 144 A N -1.195 121.673 122.820 0.081 0.000 1.902 144 A HA -0.224 4.108 4.320 0.019 0.000 0.217 144 A C 2.390 180.112 177.584 0.230 0.000 1.181 144 A CA 1.840 53.969 52.037 0.155 0.000 0.623 144 A CB -0.479 18.571 19.000 0.083 0.000 0.818 144 A HN 0.372 nan 8.150 nan 0.000 0.443 145 M N -0.811 118.866 119.600 0.128 0.000 2.080 145 M HA -0.206 4.285 4.480 0.019 0.000 0.260 145 M C 2.171 178.582 176.300 0.185 0.000 1.068 145 M CA 2.076 57.443 55.300 0.111 0.000 1.109 145 M CB -0.389 32.220 32.600 0.015 0.000 1.342 145 M HN 0.602 nan 8.290 nan 0.000 0.405 146 N N 0.215 119.011 118.700 0.160 0.000 2.142 146 N HA -0.169 4.582 4.740 0.019 0.000 0.186 146 N C 1.487 177.136 175.510 0.231 0.000 1.023 146 N CA 1.178 54.326 53.050 0.165 0.000 0.852 146 N CB -0.255 38.300 38.487 0.113 0.000 0.998 146 N HN 0.245 nan 8.380 nan 0.000 0.424 147 F N -0.216 119.813 119.950 0.131 0.000 2.043 147 F HA -0.183 4.357 4.527 0.021 0.000 0.297 147 F C 2.091 177.993 175.800 0.169 0.000 1.121 147 F CA 1.971 60.050 58.000 0.131 0.000 1.199 147 F CB -0.925 38.148 39.000 0.121 0.000 0.968 147 F HN 0.249 nan 8.300 nan 0.000 0.478 148 W N 0.778 122.080 121.300 0.003 0.000 2.354 148 W HA -0.147 4.525 4.660 0.019 0.000 0.315 148 W C 2.503 179.008 176.519 -0.023 0.000 1.206 148 W CA 2.791 60.091 57.345 -0.076 0.000 1.290 148 W CB -0.833 28.664 29.460 0.062 0.000 1.152 148 W HN 0.106 nan 8.180 nan 0.000 0.489 149 A N -0.668 122.434 122.820 0.469 0.000 1.978 149 A HA -0.212 4.119 4.320 0.019 0.000 0.220 149 A C 1.854 179.514 177.584 0.126 0.000 1.170 149 A CA 2.370 54.664 52.037 0.428 0.000 0.636 149 A CB -1.348 17.942 19.000 0.483 0.000 0.810 149 A HN 0.332 nan 8.150 nan 0.000 0.448 150 T N 0.056 114.632 114.554 0.037 0.000 2.777 150 T HA -0.047 4.314 4.350 0.019 0.000 0.266 150 T C 1.782 176.418 174.700 -0.106 0.000 1.040 150 T CA 1.434 63.518 62.100 -0.026 0.000 1.141 150 T CB -0.329 68.527 68.868 -0.020 0.000 0.868 150 T HN 0.443 nan 8.240 nan 0.000 0.444 151 I N 0.733 121.133 120.570 -0.284 0.000 2.233 151 I HA -0.093 4.088 4.170 0.019 0.000 0.243 151 I C 2.831 178.713 176.117 -0.391 0.000 1.093 151 I CA 1.098 62.174 61.300 -0.373 0.000 1.380 151 I CB -0.391 37.274 38.000 -0.559 0.000 1.067 151 I HN 0.216 nan 8.210 nan 0.000 0.413 152 E N 0.830 120.656 120.200 -0.623 0.000 2.118 152 E HA -0.319 4.042 4.350 0.019 0.000 0.195 152 E C 2.050 178.549 176.600 -0.167 0.000 0.992 152 E CA 1.779 57.816 56.400 -0.604 0.000 0.804 152 E CB -0.203 28.846 29.700 -1.084 0.000 0.741 152 E HN 0.580 nan 8.360 nan 0.000 0.458 153 H N -0.176 118.804 119.070 -0.150 0.000 2.357 153 H HA 0.010 4.576 4.556 0.016 0.000 0.301 153 H C 2.250 177.577 175.328 -0.002 0.000 1.082 153 H CA 2.224 58.252 56.048 -0.034 0.000 1.342 153 H CB 0.001 29.750 29.762 -0.023 0.000 1.389 153 H HN 0.002 nan 8.280 nan 0.000 0.511 154 S N 0.066 115.775 115.700 0.016 0.000 2.345 154 S HA -0.101 4.380 4.470 0.019 0.000 0.220 154 S C 2.262 176.867 174.600 0.009 0.000 1.031 154 S CA 1.180 59.373 58.200 -0.013 0.000 0.996 154 S CB -0.310 62.883 63.200 -0.011 0.000 0.882 154 S HN 0.346 nan 8.310 nan 0.000 0.445 155 L N 2.150 123.374 121.223 0.002 0.000 2.013 155 L HA -0.222 4.129 4.340 0.019 0.000 0.212 155 L C 2.587 179.687 176.870 0.384 0.000 1.073 155 L CA 1.362 56.280 54.840 0.130 0.000 0.753 155 L CB -0.813 41.202 42.059 -0.074 0.000 0.890 155 L HN 0.442 nan 8.230 nan 0.000 0.432 156 N N -0.215 118.700 118.700 0.358 0.000 2.036 156 N HA -0.313 4.439 4.740 0.019 0.000 0.195 156 N C 2.062 177.574 175.510 0.003 0.000 1.037 156 N CA 2.125 55.354 53.050 0.299 0.000 0.855 156 N CB -0.243 38.327 38.487 0.139 0.000 1.033 156 N HN 0.267 nan 8.380 nan 0.000 0.423 157 Y N 2.101 122.256 120.300 -0.243 0.000 1.993 157 Y HA -0.308 4.243 4.550 0.002 0.000 0.267 157 Y C 2.750 178.383 175.900 -0.445 0.000 1.155 157 Y CA 2.617 60.508 58.100 -0.348 0.000 1.105 157 Y CB -0.758 37.512 38.460 -0.316 0.000 0.960 157 Y HN 0.047 nan 8.280 nan 0.000 0.486 158 K N -1.032 119.202 120.400 -0.277 0.000 2.059 158 K HA -0.267 4.064 4.320 0.019 0.000 0.212 158 K C 1.622 177.917 176.600 -0.509 0.000 1.050 158 K CA 2.231 58.251 56.287 -0.445 0.000 0.927 158 K CB -0.611 31.679 32.500 -0.349 0.000 0.714 158 K HN 0.512 nan 8.250 nan 0.000 0.447 159 Y N -0.029 120.190 120.300 -0.135 0.000 2.466 159 Y HA 0.096 4.658 4.550 0.019 0.000 0.272 159 Y C -0.157 175.715 175.900 -0.047 0.000 1.169 159 Y CA 0.313 58.402 58.100 -0.019 0.000 1.285 159 Y CB -0.002 38.524 38.460 0.110 0.000 1.078 159 Y HN 0.175 nan 8.280 nan 0.000 0.523 160 H N -0.718 118.283 119.070 -0.115 0.000 2.677 160 H HA -0.201 4.360 4.556 0.008 0.000 0.321 160 H C 1.656 176.853 175.328 -0.218 0.000 1.171 160 H CA 0.682 56.625 56.048 -0.176 0.000 1.139 160 H CB -1.525 28.136 29.762 -0.169 0.000 1.515 160 H HN 0.660 nan 8.280 nan 0.000 0.423 161 G N 0.431 109.056 108.800 -0.292 0.000 2.189 161 G HA2 -0.341 3.631 3.960 0.019 0.000 0.267 161 G HA3 -0.341 3.631 3.960 0.019 0.000 0.267 161 G C 0.160 174.658 174.900 -0.669 0.000 0.975 161 G CA 0.744 45.523 45.100 -0.536 0.000 0.644 161 G HN 0.614 nan 8.290 nan 0.000 0.537 162 E N 0.560 120.494 120.200 -0.442 0.000 2.261 162 E HA 0.478 4.840 4.350 0.019 0.000 0.239 162 E C -0.435 176.027 176.600 -0.230 0.000 0.991 162 E CA -0.772 55.460 56.400 -0.280 0.000 0.847 162 E CB 0.325 29.968 29.700 -0.094 0.000 1.223 162 E HN 0.238 nan 8.360 nan 0.000 0.446 163 F N 2.001 121.873 119.950 -0.130 0.000 2.429 163 F HA 0.251 4.790 4.527 0.020 0.000 0.348 163 F C -1.336 174.295 175.800 -0.282 0.000 1.109 163 F CA -2.707 55.098 58.000 -0.326 0.000 1.232 163 F CB -0.335 38.511 39.000 -0.257 0.000 1.157 163 F HN 0.239 nan 8.300 nan 0.000 0.564 164 P HA 0.106 nan 4.420 nan 0.000 0.272 164 P C 0.846 178.116 177.300 -0.050 0.000 1.243 164 P CA 0.583 63.616 63.100 -0.112 0.000 0.803 164 P CB 0.323 31.923 31.700 -0.166 0.000 0.974 165 E N -0.136 120.046 120.200 -0.030 0.000 2.028 165 E HA -0.101 4.260 4.350 0.019 0.000 0.190 165 E C 1.980 178.564 176.600 -0.026 0.000 0.984 165 E CA 2.062 58.454 56.400 -0.013 0.000 0.800 165 E CB -1.935 27.762 29.700 -0.005 0.000 0.758 165 E HN 0.647 nan 8.360 nan 0.000 0.448 166 D N 0.989 121.367 120.400 -0.037 0.000 2.084 166 D HA -0.120 4.531 4.640 0.019 0.000 0.194 166 D C 2.033 178.291 176.300 -0.070 0.000 0.990 166 D CA 1.769 55.746 54.000 -0.038 0.000 0.826 166 D CB -0.440 40.343 40.800 -0.028 0.000 0.971 166 D HN 0.275 nan 8.370 nan 0.000 0.453 167 I N 1.759 122.254 120.570 -0.125 0.000 2.068 167 I HA -0.226 3.955 4.170 0.019 0.000 0.238 167 I C 3.304 179.291 176.117 -0.216 0.000 1.046 167 I CA 2.443 63.608 61.300 -0.224 0.000 1.306 167 I CB -1.498 36.271 38.000 -0.385 0.000 1.023 167 I HN 0.533 nan 8.210 nan 0.000 0.399 168 K N 0.865 121.179 120.400 -0.143 0.000 2.030 168 K HA -0.312 4.019 4.320 0.019 0.000 0.222 168 K C 2.458 179.055 176.600 -0.004 0.000 1.056 168 K CA 3.324 59.594 56.287 -0.028 0.000 0.957 168 K CB -1.857 30.681 32.500 0.064 0.000 0.727 168 K HN 0.522 nan 8.250 nan 0.000 0.452 169 R N 0.651 121.151 120.500 -0.000 0.000 2.148 169 R HA 0.044 4.395 4.340 0.019 0.000 0.227 169 R C 2.397 178.711 176.300 0.024 0.000 1.103 169 R CA 1.925 58.037 56.100 0.020 0.000 0.983 169 R CB -0.779 29.530 30.300 0.015 0.000 0.874 169 R HN 0.705 nan 8.270 nan 0.000 0.451 170 R N 0.359 120.855 120.500 -0.007 0.000 2.075 170 R HA 0.137 4.488 4.340 0.019 0.000 0.232 170 R C 2.176 178.500 176.300 0.041 0.000 1.126 170 R CA 1.418 57.519 56.100 0.002 0.000 0.963 170 R CB -0.494 29.780 30.300 -0.043 0.000 0.858 170 R HN 0.474 nan 8.270 nan 0.000 0.435 171 L N 0.014 121.241 121.223 0.005 0.000 2.093 171 L HA -0.068 4.284 4.340 0.019 0.000 0.208 171 L C 2.490 179.590 176.870 0.383 0.000 1.085 171 L CA 1.451 56.361 54.840 0.118 0.000 0.755 171 L CB -0.403 41.606 42.059 -0.084 0.000 0.904 171 L HN 0.372 nan 8.230 nan 0.000 0.435 172 E N 0.105 120.432 120.200 0.212 0.000 2.072 172 E HA -0.226 4.135 4.350 0.019 0.000 0.190 172 E C 2.134 178.810 176.600 0.125 0.000 0.982 172 E CA 0.885 57.384 56.400 0.166 0.000 0.803 172 E CB 0.071 29.829 29.700 0.096 0.000 0.755 172 E HN 0.253 nan 8.360 nan 0.000 0.453 173 L N 0.859 122.150 121.223 0.112 0.000 1.994 173 L HA -0.153 4.198 4.340 0.019 0.000 0.208 173 L C 2.316 179.263 176.870 0.128 0.000 1.071 173 L CA 2.040 56.935 54.840 0.091 0.000 0.745 173 L CB -1.033 41.070 42.059 0.073 0.000 0.892 173 L HN 0.017 nan 8.230 nan 0.000 0.431 174 T N -0.935 113.736 114.554 0.195 0.000 2.720 174 T HA -0.225 4.136 4.350 0.019 0.000 0.268 174 T C 2.134 177.012 174.700 0.297 0.000 1.037 174 T CA 1.779 64.046 62.100 0.278 0.000 1.144 174 T CB -0.454 68.614 68.868 0.333 0.000 0.864 174 T HN 0.672 nan 8.240 nan 0.000 0.444 175 S N 0.911 116.756 115.700 0.242 0.000 2.383 175 S HA -0.162 4.319 4.470 0.019 0.000 0.229 175 S C 1.933 176.453 174.600 -0.134 0.000 1.030 175 S CA 1.358 59.373 58.200 -0.309 0.000 1.002 175 S CB -0.257 62.632 63.200 -0.518 0.000 0.829 175 S HN 0.552 nan 8.310 nan 0.000 0.467 176 K N 0.328 120.719 120.400 -0.014 0.000 2.155 176 K HA 0.159 4.490 4.320 0.019 0.000 0.203 176 K C 2.090 178.754 176.600 0.107 0.000 1.052 176 K CA 1.286 57.588 56.287 0.024 0.000 0.948 176 K CB -0.294 32.208 32.500 0.004 0.000 0.728 176 K HN 0.450 nan 8.250 nan 0.000 0.448 177 I N 1.407 122.040 120.570 0.105 0.000 2.226 177 I HA -0.267 3.914 4.170 0.019 0.000 0.245 177 I C 2.581 178.771 176.117 0.121 0.000 1.100 177 I CA 0.950 62.319 61.300 0.115 0.000 1.374 177 I CB -0.475 37.599 38.000 0.122 0.000 1.057 177 I HN 0.120 nan 8.210 nan 0.000 0.413 178 A N 1.080 123.981 122.820 0.136 0.000 1.873 178 A HA -0.305 4.026 4.320 0.019 0.000 0.218 178 A C 2.283 179.920 177.584 0.088 0.000 1.193 178 A CA 1.893 54.005 52.037 0.125 0.000 0.629 178 A CB -1.209 17.860 19.000 0.116 0.000 0.826 178 A HN 0.465 nan 8.150 nan 0.000 0.447 179 F N 0.202 120.122 119.950 -0.050 0.000 2.126 179 F HA -0.235 4.302 4.527 0.018 0.000 0.299 179 F C 2.557 178.348 175.800 -0.015 0.000 1.096 179 F CA 2.244 60.217 58.000 -0.047 0.000 1.255 179 F CB -0.118 38.839 39.000 -0.072 0.000 0.997 179 F HN 0.183 nan 8.300 nan 0.000 0.479 180 Q N 0.268 120.159 119.800 0.152 0.000 2.050 180 Q HA -0.188 4.163 4.340 0.019 0.000 0.202 180 Q C 2.309 178.283 176.000 -0.043 0.000 0.980 180 Q CA 1.601 57.445 55.803 0.068 0.000 0.840 180 Q CB -1.112 27.690 28.738 0.107 0.000 0.898 180 Q HN 0.506 nan 8.270 nan 0.000 0.424 181 L N 1.499 122.709 121.223 -0.021 0.000 1.990 181 L HA -0.204 4.147 4.340 0.019 0.000 0.213 181 L C 1.642 178.474 176.870 -0.063 0.000 1.072 181 L CA 2.077 56.900 54.840 -0.028 0.000 0.755 181 L CB -0.834 41.220 42.059 -0.007 0.000 0.889 181 L HN 0.105 nan 8.230 nan 0.000 0.432 182 D N -0.766 119.566 120.400 -0.114 0.000 2.117 182 D HA -0.190 4.461 4.640 0.019 0.000 0.197 182 D C 2.147 178.327 176.300 -0.199 0.000 0.987 182 D CA 1.143 55.058 54.000 -0.141 0.000 0.829 182 D CB 0.068 40.752 40.800 -0.193 0.000 0.961 182 D HN 0.358 nan 8.370 nan 0.000 0.460 183 E N 0.741 120.721 120.200 -0.367 0.000 2.110 183 E HA -0.137 4.225 4.350 0.019 0.000 0.193 183 E C 1.874 178.384 176.600 -0.150 0.000 0.988 183 E CA 0.890 57.079 56.400 -0.351 0.000 0.804 183 E CB 0.030 29.442 29.700 -0.480 0.000 0.745 183 E HN 0.195 nan 8.360 nan 0.000 0.458 184 E N -0.473 119.668 120.200 -0.098 0.000 2.028 184 E HA -0.126 4.236 4.350 0.019 0.000 0.191 184 E C 1.976 178.558 176.600 -0.031 0.000 0.988 184 E CA 0.878 57.249 56.400 -0.048 0.000 0.799 184 E CB -0.235 29.449 29.700 -0.026 0.000 0.755 184 E HN 0.319 nan 8.360 nan 0.000 0.447 185 M N 0.742 120.343 119.600 0.000 0.000 2.213 185 M HA -0.133 4.358 4.480 0.019 0.000 0.263 185 M C 2.216 178.539 176.300 0.039 0.000 1.062 185 M CA 1.248 56.590 55.300 0.070 0.000 1.105 185 M CB -0.913 31.779 32.600 0.153 0.000 1.385 185 M HN 0.131 nan 8.290 nan 0.000 0.417 186 R N -0.007 120.493 120.500 -0.001 0.000 2.193 186 R HA -0.151 4.200 4.340 0.019 0.000 0.229 186 R C 1.685 177.846 176.300 -0.232 0.000 1.110 186 R CA 1.299 57.304 56.100 -0.157 0.000 0.988 186 R CB -0.582 29.663 30.300 -0.092 0.000 0.871 186 R HN 0.446 nan 8.270 nan 0.000 0.458 187 Q N 1.187 120.902 119.800 -0.141 0.000 2.172 187 Q HA 0.024 4.375 4.340 0.019 0.000 0.200 187 Q C 1.888 177.805 176.000 -0.138 0.000 0.964 187 Q CA 1.458 57.186 55.803 -0.125 0.000 0.855 187 Q CB 0.086 28.776 28.738 -0.079 0.000 0.918 187 Q HN 0.640 nan 8.270 nan 0.000 0.444 188 I N -1.647 118.843 120.570 -0.134 0.000 3.855 188 I HA 0.153 4.334 4.170 0.019 0.000 0.327 188 I C 1.777 177.771 176.117 -0.204 0.000 1.359 188 I CA -0.108 61.115 61.300 -0.127 0.000 1.142 188 I CB -0.109 37.849 38.000 -0.069 0.000 1.041 188 I HN 0.026 nan 8.210 nan 0.000 0.403 189 R N 1.465 121.736 120.500 -0.381 0.000 2.096 189 R HA -0.180 4.171 4.340 0.019 0.000 0.235 189 R C 1.115 177.110 176.300 -0.509 0.000 1.127 189 R CA 2.084 57.726 56.100 -0.763 0.000 0.968 189 R CB -0.468 28.987 30.300 -1.408 0.000 0.861 189 R HN 0.380 nan 8.270 nan 0.000 0.440 190 D N 0.674 120.871 120.400 -0.340 0.000 2.178 190 D HA -0.157 4.494 4.640 0.019 0.000 0.201 190 D C 1.320 177.526 176.300 -0.156 0.000 0.980 190 D CA 1.271 55.135 54.000 -0.226 0.000 0.842 190 D CB -0.240 40.463 40.800 -0.161 0.000 0.948 190 D HN 0.340 nan 8.370 nan 0.000 0.472 191 D N 0.588 120.906 120.400 -0.136 0.000 2.091 191 D HA -0.038 4.613 4.640 0.019 0.000 0.199 191 D C 2.348 178.609 176.300 -0.064 0.000 0.980 191 D CA 0.322 54.271 54.000 -0.085 0.000 0.831 191 D CB -0.136 40.622 40.800 -0.071 0.000 0.987 191 D HN 0.143 nan 8.370 nan 0.000 0.460 192 I N 0.673 121.213 120.570 -0.050 0.000 2.151 192 I HA -0.305 3.876 4.170 0.019 0.000 0.243 192 I C 2.375 178.497 176.117 0.008 0.000 1.080 192 I CA 1.260 62.568 61.300 0.013 0.000 1.339 192 I CB -0.188 37.895 38.000 0.138 0.000 1.039 192 I HN -0.005 nan 8.210 nan 0.000 0.409 193 K N 0.340 120.718 120.400 -0.035 0.000 2.057 193 K HA -0.251 4.080 4.320 0.019 0.000 0.207 193 K C 2.086 178.674 176.600 -0.021 0.000 1.049 193 K CA 1.652 57.910 56.287 -0.048 0.000 0.931 193 K CB -0.225 32.156 32.500 -0.199 0.000 0.714 193 K HN 0.338 nan 8.250 nan 0.000 0.440 194 E N 0.690 120.863 120.200 -0.044 0.000 2.077 194 E HA -0.202 4.159 4.350 0.019 0.000 0.193 194 E C 1.934 178.508 176.600 -0.043 0.000 0.989 194 E CA 1.135 57.516 56.400 -0.032 0.000 0.800 194 E CB -0.017 29.660 29.700 -0.039 0.000 0.746 194 E HN 0.338 nan 8.360 nan 0.000 0.452 195 A N 0.665 123.452 122.820 -0.055 0.000 1.877 195 A HA -0.244 4.087 4.320 0.019 0.000 0.216 195 A C 2.070 179.566 177.584 -0.147 0.000 1.186 195 A CA 1.671 53.661 52.037 -0.079 0.000 0.620 195 A CB -0.584 18.378 19.000 -0.063 0.000 0.822 195 A HN 0.318 nan 8.150 nan 0.000 0.443 196 Q N -0.372 119.336 119.800 -0.152 0.000 2.124 196 Q HA -0.035 4.316 4.340 0.019 0.000 0.202 196 Q C 1.622 177.310 176.000 -0.520 0.000 0.977 196 Q CA 1.121 56.731 55.803 -0.321 0.000 0.850 196 Q CB -0.344 28.324 28.738 -0.117 0.000 0.901 196 Q HN 0.639 nan 8.270 nan 0.000 0.429 197 L N 0.720 121.855 121.223 -0.147 0.000 2.675 197 L HA -0.068 4.283 4.340 0.019 0.000 0.238 197 L C -0.088 176.781 176.870 -0.002 0.000 1.155 197 L CA -0.172 54.691 54.840 0.039 0.000 0.881 197 L CB 0.075 42.205 42.059 0.119 0.000 1.008 197 L HN 0.148 nan 8.230 nan 0.000 0.443 198 L N 0.175 121.296 121.223 -0.170 0.000 2.449 198 L HA 0.277 4.628 4.340 0.019 0.000 0.255 198 L C -0.014 176.744 176.870 -0.186 0.000 1.167 198 L CA 0.257 55.033 54.840 -0.106 0.000 1.090 198 L CB -0.755 41.250 42.059 -0.091 0.000 1.385 198 L HN -0.129 nan 8.230 nan 0.000 0.411 199 F N 0.000 119.967 119.950 0.028 0.000 2.286 199 F HA 0.000 4.538 4.527 0.018 0.000 0.279 199 F CA 0.000 58.015 58.000 0.025 0.000 1.383 199 F CB 0.000 39.018 39.000 0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574