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 2ysw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIAVPLDDT NFSENLKKAK EKGADIVELR VDQFSDTSLN YVKEKLEEVH DATA SEQUENCE SQGLKTILTI RSPEEGGREV KNREELFEEL SPLSDYTDIE LSSRGLLVKL DATA SEQUENCE YNITKEAGKK LIISYHNFEL TPPNWIIREV LREGYRYGGI PKIAVKANSY DATA SEQUENCE EDVARLLCIS RQVEGEKILI SMGDYGKISR LAGYVFGSVI TYCSLEKAFA DATA SEQUENCE PGQIPLEEMV ELRKKFYRL 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 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.136 55.300 -0.273 0.000 0.988 1 M CB 0.000 32.438 32.600 -0.271 0.000 1.302 2 L N 2.982 124.157 121.223 -0.080 0.000 2.326 2 L HA 0.634 4.977 4.340 0.004 0.000 0.278 2 L C -0.629 176.175 176.870 -0.110 0.000 1.092 2 L CA -0.635 54.165 54.840 -0.066 0.000 0.810 2 L CB 1.210 43.248 42.059 -0.034 0.000 1.153 2 L HN 0.609 nan 8.230 nan 0.000 0.439 3 I N 2.696 123.217 120.570 -0.082 0.000 2.336 3 I HA 0.504 4.677 4.170 0.004 0.000 0.292 3 I C 0.189 176.249 176.117 -0.095 0.000 0.991 3 I CA -0.189 61.056 61.300 -0.092 0.000 1.227 3 I CB 1.621 39.596 38.000 -0.041 0.000 1.366 3 I HN 0.643 nan 8.210 nan 0.000 0.466 4 A N 6.285 129.010 122.820 -0.159 0.000 2.355 4 A HA 0.839 5.161 4.320 0.004 0.000 0.324 4 A C -0.879 176.726 177.584 0.034 0.000 1.117 4 A CA -0.526 51.453 52.037 -0.098 0.000 0.785 4 A CB 1.662 20.511 19.000 -0.252 0.000 1.254 4 A HN 0.433 nan 8.150 nan 0.000 0.453 5 V N 3.143 123.115 119.914 0.096 0.000 2.407 5 V HA 0.373 4.496 4.120 0.004 0.000 0.291 5 V C -2.594 173.612 176.094 0.187 0.000 1.018 5 V CA -1.615 60.768 62.300 0.138 0.000 0.842 5 V CB 1.678 33.551 31.823 0.083 0.000 0.996 5 V HN 0.764 nan 8.190 nan 0.000 0.426 6 P HA 0.415 nan 4.420 nan 0.000 0.276 6 P C -0.960 176.475 177.300 0.224 0.000 1.235 6 P CA 0.012 63.254 63.100 0.237 0.000 0.772 6 P CB 0.595 32.430 31.700 0.225 0.000 0.871 7 L N 3.061 124.439 121.223 0.258 0.000 2.436 7 L HA 0.399 4.741 4.340 0.004 0.000 0.268 7 L C 0.319 177.447 176.870 0.430 0.000 0.974 7 L CA -0.950 54.050 54.840 0.265 0.000 0.826 7 L CB 2.103 44.280 42.059 0.197 0.000 1.291 7 L HN 0.354 nan 8.230 nan 0.000 0.406 8 D N -0.080 120.489 120.400 0.281 0.000 2.478 8 D HA 0.085 4.727 4.640 0.004 0.000 0.274 8 D C 0.521 176.693 176.300 -0.213 0.000 1.234 8 D CA -0.354 53.797 54.000 0.252 0.000 1.069 8 D CB 0.535 41.392 40.800 0.096 0.000 1.113 8 D HN 0.577 nan 8.370 nan 0.000 0.571 9 D N -1.672 118.213 120.400 -0.859 0.000 2.213 9 D HA -0.073 4.570 4.640 0.004 0.000 0.205 9 D C 0.221 176.411 176.300 -0.182 0.000 0.961 9 D CA 0.304 53.823 54.000 -0.801 0.000 0.853 9 D CB -1.488 38.788 40.800 -0.873 0.000 0.967 9 D HN 0.332 nan 8.370 nan 0.000 0.496 10 T N 2.607 117.084 114.554 -0.129 0.000 2.709 10 T HA -0.089 4.263 4.350 0.004 0.000 0.269 10 T C 0.436 175.131 174.700 -0.009 0.000 1.008 10 T CA 0.286 62.355 62.100 -0.051 0.000 1.194 10 T CB -0.216 68.619 68.868 -0.056 0.000 0.986 10 T HN 0.207 nan 8.240 nan 0.000 0.508 11 N N 1.009 119.714 118.700 0.009 0.000 2.708 11 N HA -0.221 4.521 4.740 0.004 0.000 0.249 11 N C 0.725 176.252 175.510 0.027 0.000 1.097 11 N CA 0.583 53.641 53.050 0.014 0.000 0.710 11 N CB -1.368 37.112 38.487 -0.013 0.000 1.032 11 N HN 0.676 nan 8.380 nan 0.000 0.551 12 F N 1.703 121.597 119.950 -0.092 0.000 2.039 12 F HA -0.349 4.180 4.527 0.004 0.000 0.296 12 F C 2.356 178.126 175.800 -0.051 0.000 1.119 12 F CA 2.592 60.538 58.000 -0.091 0.000 1.211 12 F CB -0.587 38.325 39.000 -0.147 0.000 0.956 12 F HN 0.188 nan 8.300 nan 0.000 0.496 13 S N -0.400 115.349 115.700 0.082 0.000 2.383 13 S HA -0.232 4.241 4.470 0.004 0.000 0.229 13 S C 1.664 176.218 174.600 -0.077 0.000 1.030 13 S CA 1.636 59.836 58.200 0.000 0.000 1.002 13 S CB -0.395 62.846 63.200 0.068 0.000 0.829 13 S HN 0.450 nan 8.310 nan 0.000 0.467 14 E N 1.453 121.617 120.200 -0.061 0.000 2.112 14 E HA 0.040 4.393 4.350 0.004 0.000 0.190 14 E C 1.719 178.265 176.600 -0.090 0.000 0.979 14 E CA 0.751 57.117 56.400 -0.057 0.000 0.814 14 E CB -0.316 29.365 29.700 -0.032 0.000 0.762 14 E HN 0.571 nan 8.360 nan 0.000 0.460 15 N N -0.036 118.583 118.700 -0.134 0.000 2.331 15 N HA -0.087 4.655 4.740 0.004 0.000 0.180 15 N C 1.512 176.902 175.510 -0.201 0.000 1.019 15 N CA 0.275 53.238 53.050 -0.145 0.000 0.881 15 N CB 0.032 38.432 38.487 -0.144 0.000 0.972 15 N HN 0.043 nan 8.380 nan 0.000 0.435 16 L N 1.874 122.905 121.223 -0.320 0.000 2.217 16 L HA -0.036 4.307 4.340 0.004 0.000 0.211 16 L C 2.003 178.784 176.870 -0.149 0.000 1.107 16 L CA 1.617 56.270 54.840 -0.312 0.000 0.783 16 L CB -0.397 41.394 42.059 -0.447 0.000 0.919 16 L HN -0.033 nan 8.230 nan 0.000 0.442 17 K N -0.182 120.150 120.400 -0.113 0.000 2.062 17 K HA -0.173 4.149 4.320 0.004 0.000 0.205 17 K C 2.084 178.656 176.600 -0.046 0.000 1.051 17 K CA 1.346 57.596 56.287 -0.061 0.000 0.941 17 K CB 0.034 32.507 32.500 -0.045 0.000 0.719 17 K HN 0.361 nan 8.250 nan 0.000 0.440 18 K N 0.189 120.559 120.400 -0.051 0.000 2.001 18 K HA -0.086 4.237 4.320 0.004 0.000 0.208 18 K C 2.208 178.792 176.600 -0.027 0.000 1.048 18 K CA 1.243 57.511 56.287 -0.031 0.000 0.932 18 K CB -0.203 32.281 32.500 -0.026 0.000 0.715 18 K HN 0.168 nan 8.250 nan 0.000 0.437 19 A N 2.035 124.831 122.820 -0.041 0.000 1.948 19 A HA -0.256 4.066 4.320 0.004 0.000 0.220 19 A C 2.069 179.642 177.584 -0.019 0.000 1.177 19 A CA 1.885 53.905 52.037 -0.027 0.000 0.636 19 A CB -0.427 18.547 19.000 -0.044 0.000 0.815 19 A HN 0.265 nan 8.150 nan 0.000 0.449 20 K N -0.240 120.145 120.400 -0.026 0.000 2.062 20 K HA -0.132 4.191 4.320 0.004 0.000 0.205 20 K C 1.783 178.380 176.600 -0.005 0.000 1.051 20 K CA 1.487 57.767 56.287 -0.011 0.000 0.941 20 K CB -0.187 32.305 32.500 -0.013 0.000 0.719 20 K HN 0.614 nan 8.250 nan 0.000 0.440 21 E N 0.183 120.378 120.200 -0.009 0.000 2.208 21 E HA -0.131 4.222 4.350 0.004 0.000 0.193 21 E C 1.584 178.183 176.600 -0.001 0.000 0.988 21 E CA 0.808 57.206 56.400 -0.004 0.000 0.828 21 E CB 0.179 29.875 29.700 -0.006 0.000 0.763 21 E HN 0.081 nan 8.360 nan 0.000 0.478 22 K N -0.724 119.675 120.400 -0.002 0.000 2.459 22 K HA 0.069 4.391 4.320 0.004 0.000 0.193 22 K C 1.007 177.609 176.600 0.004 0.000 1.030 22 K CA 0.699 56.987 56.287 0.002 0.000 1.026 22 K CB 0.675 33.177 32.500 0.003 0.000 0.809 22 K HN 0.243 nan 8.250 nan 0.000 0.504 23 G N -0.964 107.838 108.800 0.004 0.000 2.192 23 G HA2 -0.178 3.785 3.960 0.004 0.000 0.193 23 G HA3 -0.178 3.785 3.960 0.004 0.000 0.193 23 G C 0.245 175.148 174.900 0.006 0.000 0.999 23 G CA -0.178 44.925 45.100 0.005 0.000 0.659 23 G HN 0.452 nan 8.290 nan 0.000 0.503 24 A N 0.228 123.052 122.820 0.006 0.000 2.466 24 A HA 0.527 4.849 4.320 0.004 0.000 0.238 24 A C 1.085 178.677 177.584 0.014 0.000 1.074 24 A CA 1.085 53.126 52.037 0.007 0.000 0.774 24 A CB 0.290 19.295 19.000 0.009 0.000 1.015 24 A HN 0.236 nan 8.150 nan 0.000 0.498 25 D N 0.072 120.481 120.400 0.015 0.000 2.431 25 D HA 0.223 4.866 4.640 0.004 0.000 0.227 25 D C 0.142 176.478 176.300 0.060 0.000 1.030 25 D CA 0.922 54.942 54.000 0.034 0.000 0.897 25 D CB 0.364 41.180 40.800 0.027 0.000 1.058 25 D HN 0.522 nan 8.370 nan 0.000 0.500 26 I N 0.722 121.319 120.570 0.045 0.000 2.865 26 I HA 0.273 4.446 4.170 0.004 0.000 0.302 26 I C -0.917 175.241 176.117 0.068 0.000 1.140 26 I CA -1.019 60.327 61.300 0.076 0.000 1.021 26 I CB 3.401 41.440 38.000 0.064 0.000 1.233 26 I HN -0.398 nan 8.210 nan 0.000 0.427 27 V N 3.252 123.225 119.914 0.098 0.000 2.444 27 V HA 0.248 4.371 4.120 0.004 0.000 0.294 27 V C -0.216 175.976 176.094 0.164 0.000 1.022 27 V CA -0.568 61.799 62.300 0.111 0.000 0.850 27 V CB 1.646 33.523 31.823 0.089 0.000 0.992 27 V HN 0.756 nan 8.190 nan 0.000 0.426 28 E N 5.680 125.996 120.200 0.194 0.000 2.089 28 E HA 0.353 4.706 4.350 0.004 0.000 0.284 28 E C -0.873 175.855 176.600 0.213 0.000 1.023 28 E CA -0.579 55.950 56.400 0.214 0.000 0.819 28 E CB 0.789 30.655 29.700 0.277 0.000 1.076 28 E HN 0.646 nan 8.360 nan 0.000 0.396 29 L N 5.638 126.961 121.223 0.166 0.000 2.407 29 L HA 0.224 4.566 4.340 0.004 0.000 0.282 29 L C 0.655 177.477 176.870 -0.080 0.000 1.110 29 L CA -0.401 54.502 54.840 0.106 0.000 0.863 29 L CB 0.204 42.242 42.059 -0.035 0.000 1.207 29 L HN 0.382 nan 8.230 nan 0.000 0.454 30 R N 3.310 123.831 120.500 0.036 0.000 3.701 30 R HA 0.081 4.423 4.340 0.004 0.000 0.210 30 R C 1.128 177.275 176.300 -0.254 0.000 1.598 30 R CA -0.168 55.921 56.100 -0.019 0.000 1.427 30 R CB 0.051 30.431 30.300 0.132 0.000 1.339 30 R HN 0.500 nan 8.270 nan 0.000 0.720 31 V N 1.132 120.664 119.914 -0.637 0.000 2.453 31 V HA -0.292 3.830 4.120 0.004 0.000 0.252 31 V C 1.957 177.896 176.094 -0.258 0.000 1.068 31 V CA 2.310 64.119 62.300 -0.818 0.000 1.070 31 V CB -0.403 31.053 31.823 -0.612 0.000 0.664 31 V HN 0.598 nan 8.190 nan 0.000 0.461 32 D N -0.765 119.546 120.400 -0.149 0.000 2.384 32 D HA -0.199 4.444 4.640 0.004 0.000 0.222 32 D C 1.555 177.866 176.300 0.018 0.000 0.976 32 D CA 0.706 54.669 54.000 -0.060 0.000 0.915 32 D CB -0.077 40.687 40.800 -0.059 0.000 0.896 32 D HN 0.417 nan 8.370 nan 0.000 0.523 33 Q N -0.656 119.207 119.800 0.105 0.000 2.217 33 Q HA 0.165 4.508 4.340 0.004 0.000 0.217 33 Q C -0.369 175.833 176.000 0.337 0.000 0.844 33 Q CA -0.281 55.629 55.803 0.179 0.000 0.957 33 Q CB 0.340 29.184 28.738 0.177 0.000 1.127 33 Q HN 0.188 nan 8.270 nan 0.000 0.503 34 F N 1.072 121.028 119.950 0.010 0.000 2.371 34 F HA 0.108 4.638 4.527 0.004 0.000 0.329 34 F C 1.830 177.624 175.800 -0.010 0.000 1.107 34 F CA -0.697 57.324 58.000 0.035 0.000 1.137 34 F CB 1.153 40.199 39.000 0.076 0.000 1.214 34 F HN -0.093 nan 8.300 nan 0.000 0.536 35 S N -1.022 114.730 115.700 0.087 0.000 2.458 35 S HA 0.004 4.476 4.470 0.004 0.000 0.223 35 S C 0.203 174.742 174.600 -0.102 0.000 1.019 35 S CA 0.251 58.432 58.200 -0.031 0.000 0.937 35 S CB 0.021 63.167 63.200 -0.090 0.000 0.788 35 S HN 0.600 nan 8.310 nan 0.000 0.511 36 D N 1.798 122.090 120.400 -0.181 0.000 2.471 36 D HA 0.289 4.931 4.640 0.004 0.000 0.245 36 D C 0.357 176.660 176.300 0.005 0.000 1.116 36 D CA -0.118 53.692 54.000 -0.317 0.000 0.853 36 D CB 1.939 42.120 40.800 -1.032 0.000 1.123 36 D HN 0.198 nan 8.370 nan 0.000 0.540 37 T N 0.090 114.656 114.554 0.019 0.000 3.105 37 T HA 0.091 4.444 4.350 0.004 0.000 0.253 37 T C 0.658 175.382 174.700 0.039 0.000 1.047 37 T CA -0.198 61.934 62.100 0.054 0.000 0.944 37 T CB -0.238 68.619 68.868 -0.018 0.000 1.016 37 T HN 0.265 nan 8.240 nan 0.000 0.544 38 S N 1.260 116.984 115.700 0.040 0.000 2.552 38 S HA 0.127 4.599 4.470 0.004 0.000 0.289 38 S C 1.317 175.957 174.600 0.067 0.000 1.304 38 S CA -0.572 57.651 58.200 0.037 0.000 1.063 38 S CB 0.516 63.732 63.200 0.028 0.000 0.848 38 S HN 0.339 nan 8.310 nan 0.000 0.499 39 L N 3.076 124.316 121.223 0.028 0.000 2.010 39 L HA -0.245 4.098 4.340 0.004 0.000 0.219 39 L C 2.007 178.897 176.870 0.034 0.000 1.077 39 L CA 2.366 57.218 54.840 0.019 0.000 0.773 39 L CB -0.908 41.156 42.059 0.009 0.000 0.892 39 L HN 0.825 nan 8.230 nan 0.000 0.436 40 N N -2.515 116.214 118.700 0.049 0.000 2.331 40 N HA -0.183 4.559 4.740 0.004 0.000 0.180 40 N C 1.560 177.107 175.510 0.062 0.000 1.019 40 N CA 1.029 54.106 53.050 0.045 0.000 0.881 40 N CB -0.329 38.183 38.487 0.042 0.000 0.972 40 N HN 0.481 nan 8.380 nan 0.000 0.435 41 Y N 0.737 121.024 120.300 -0.022 0.000 2.200 41 Y HA -0.102 4.450 4.550 0.004 0.000 0.290 41 Y C 1.852 177.734 175.900 -0.031 0.000 1.137 41 Y CA 1.084 59.168 58.100 -0.027 0.000 1.163 41 Y CB -0.199 38.253 38.460 -0.013 0.000 0.988 41 Y HN -0.147 nan 8.280 nan 0.000 0.518 42 V N 0.611 120.539 119.914 0.023 0.000 2.488 42 V HA -0.177 3.945 4.120 0.004 0.000 0.246 42 V C 2.394 178.425 176.094 -0.105 0.000 1.046 42 V CA 1.805 64.065 62.300 -0.067 0.000 1.053 42 V CB -0.515 31.286 31.823 -0.036 0.000 0.679 42 V HN 0.220 nan 8.190 nan 0.000 0.458 43 K N 0.335 120.701 120.400 -0.056 0.000 2.283 43 K HA -0.169 4.153 4.320 0.004 0.000 0.202 43 K C 2.022 178.588 176.600 -0.057 0.000 1.048 43 K CA 1.253 57.517 56.287 -0.038 0.000 0.948 43 K CB 0.088 32.584 32.500 -0.007 0.000 0.742 43 K HN 0.606 nan 8.250 nan 0.000 0.458 44 E N 0.239 120.375 120.200 -0.107 0.000 2.076 44 E HA -0.104 4.248 4.350 0.004 0.000 0.190 44 E C 1.630 178.132 176.600 -0.163 0.000 0.979 44 E CA 0.590 56.919 56.400 -0.119 0.000 0.807 44 E CB 0.273 29.884 29.700 -0.148 0.000 0.761 44 E HN 0.107 nan 8.360 nan 0.000 0.454 45 K N 0.698 120.912 120.400 -0.310 0.000 2.002 45 K HA -0.162 4.161 4.320 0.004 0.000 0.209 45 K C 2.188 178.703 176.600 -0.141 0.000 1.048 45 K CA 0.588 56.615 56.287 -0.432 0.000 0.930 45 K CB -0.581 31.465 32.500 -0.758 0.000 0.714 45 K HN 0.173 nan 8.250 nan 0.000 0.438 46 L N 2.337 123.487 121.223 -0.122 0.000 2.081 46 L HA -0.197 4.145 4.340 0.004 0.000 0.212 46 L C 2.034 178.831 176.870 -0.121 0.000 1.080 46 L CA 1.755 56.532 54.840 -0.104 0.000 0.754 46 L CB -0.722 41.307 42.059 -0.051 0.000 0.893 46 L HN 0.272 nan 8.230 nan 0.000 0.433 47 E N -1.288 118.902 120.200 -0.018 0.000 2.112 47 E HA -0.171 4.181 4.350 0.004 0.000 0.190 47 E C 1.974 178.613 176.600 0.065 0.000 0.979 47 E CA 0.738 57.173 56.400 0.060 0.000 0.814 47 E CB -0.039 29.693 29.700 0.053 0.000 0.762 47 E HN 0.566 nan 8.360 nan 0.000 0.460 48 E N 0.702 120.938 120.200 0.061 0.000 2.058 48 E HA -0.177 4.175 4.350 0.004 0.000 0.194 48 E C 2.277 178.947 176.600 0.116 0.000 0.997 48 E CA 1.292 57.764 56.400 0.118 0.000 0.801 48 E CB 0.011 29.849 29.700 0.231 0.000 0.746 48 E HN 0.060 nan 8.360 nan 0.000 0.450 49 V N 1.392 121.370 119.914 0.107 0.000 2.282 49 V HA -0.287 3.836 4.120 0.004 0.000 0.249 49 V C 2.183 178.298 176.094 0.035 0.000 1.057 49 V CA 2.042 64.364 62.300 0.036 0.000 1.032 49 V CB -0.747 31.058 31.823 -0.029 0.000 0.645 49 V HN 0.334 nan 8.190 nan 0.000 0.447 50 H N 0.771 119.890 119.070 0.082 0.000 2.387 50 H HA -0.092 4.466 4.556 0.004 0.000 0.299 50 H C 2.637 177.990 175.328 0.042 0.000 1.090 50 H CA 1.806 57.887 56.048 0.054 0.000 1.332 50 H CB -0.622 29.165 29.762 0.043 0.000 1.386 50 H HN 0.651 nan 8.280 nan 0.000 0.516 51 S N 0.448 116.244 115.700 0.161 0.000 2.423 51 S HA -0.107 4.366 4.470 0.004 0.000 0.231 51 S C 1.691 176.336 174.600 0.074 0.000 1.014 51 S CA 0.731 58.990 58.200 0.099 0.000 0.965 51 S CB 0.012 63.258 63.200 0.077 0.000 0.785 51 S HN 0.275 nan 8.310 nan 0.000 0.495 52 Q N 0.796 120.640 119.800 0.073 0.000 2.403 52 Q HA 0.225 4.567 4.340 0.004 0.000 0.203 52 Q C 1.272 177.305 176.000 0.055 0.000 0.932 52 Q CA 0.611 56.444 55.803 0.049 0.000 0.945 52 Q CB -0.013 28.743 28.738 0.030 0.000 1.045 52 Q HN 0.835 nan 8.270 nan 0.000 0.511 53 G N 0.848 109.696 108.800 0.081 0.000 2.160 53 G HA2 -0.247 3.716 3.960 0.004 0.000 0.244 53 G HA3 -0.247 3.716 3.960 0.004 0.000 0.244 53 G C -0.008 174.946 174.900 0.090 0.000 1.022 53 G CA 0.221 45.369 45.100 0.079 0.000 0.741 53 G HN 0.268 nan 8.290 nan 0.000 0.508 54 L N -1.282 120.010 121.223 0.116 0.000 2.286 54 L HA 0.654 4.996 4.340 0.004 0.000 0.265 54 L C 0.741 177.721 176.870 0.184 0.000 1.012 54 L CA -1.230 53.678 54.840 0.113 0.000 0.818 54 L CB 1.468 43.568 42.059 0.069 0.000 1.337 54 L HN -0.008 nan 8.230 nan 0.000 0.438 55 K N -0.030 120.475 120.400 0.174 0.000 2.132 55 K HA 0.562 4.884 4.320 0.004 0.000 0.241 55 K C -0.472 176.247 176.600 0.197 0.000 1.000 55 K CA -0.567 55.864 56.287 0.239 0.000 0.911 55 K CB 1.670 34.323 32.500 0.255 0.000 1.093 55 K HN 0.715 nan 8.250 nan 0.000 0.460 56 T N -1.967 112.729 114.554 0.238 0.000 2.907 56 T HA 0.632 4.984 4.350 0.004 0.000 0.292 56 T C -0.281 174.598 174.700 0.299 0.000 1.043 56 T CA -0.859 61.349 62.100 0.180 0.000 1.003 56 T CB 0.749 69.632 68.868 0.025 0.000 1.084 56 T HN 0.385 nan 8.240 nan 0.000 0.483 57 I N 2.716 123.431 120.570 0.242 0.000 2.439 57 I HA 0.294 4.467 4.170 0.004 0.000 0.283 57 I C -0.970 175.257 176.117 0.184 0.000 1.023 57 I CA -1.075 60.380 61.300 0.259 0.000 1.100 57 I CB 1.855 39.983 38.000 0.213 0.000 1.238 57 I HN 0.515 nan 8.210 nan 0.000 0.445 58 L N 7.253 128.586 121.223 0.184 0.000 2.315 58 L HA 0.423 4.766 4.340 0.004 0.000 0.283 58 L C -0.285 176.695 176.870 0.183 0.000 1.089 58 L CA 0.864 55.789 54.840 0.140 0.000 0.833 58 L CB 0.633 42.794 42.059 0.170 0.000 1.170 58 L HN 0.500 nan 8.230 nan 0.000 0.442 59 T N 6.600 121.205 114.554 0.085 0.000 2.840 59 T HA 0.550 4.903 4.350 0.004 0.000 0.287 59 T C -0.331 174.358 174.700 -0.017 0.000 0.991 59 T CA -0.004 62.155 62.100 0.099 0.000 0.964 59 T CB 0.931 69.842 68.868 0.073 0.000 0.954 59 T HN 0.320 nan 8.240 nan 0.000 0.438 60 I N 2.778 123.371 120.570 0.039 0.000 2.905 60 I HA 0.330 4.502 4.170 0.004 0.000 0.297 60 I C 0.270 176.394 176.117 0.012 0.000 1.358 60 I CA -0.677 60.557 61.300 -0.110 0.000 0.975 60 I CB 0.506 38.250 38.000 -0.426 0.000 1.857 60 I HN 0.300 nan 8.210 nan 0.000 0.612 61 R N 2.614 123.112 120.500 -0.003 0.000 2.583 61 R HA 0.183 4.526 4.340 0.004 0.000 0.274 61 R C 0.331 176.617 176.300 -0.024 0.000 0.998 61 R CA 0.446 56.535 56.100 -0.018 0.000 1.081 61 R CB 0.387 30.644 30.300 -0.072 0.000 0.940 61 R HN 0.637 nan 8.270 nan 0.000 0.413 62 S N 5.496 121.189 115.700 -0.013 0.000 2.610 62 S HA 0.337 4.809 4.470 0.004 0.000 0.273 62 S C -1.612 172.965 174.600 -0.038 0.000 1.274 62 S CA -1.089 57.104 58.200 -0.012 0.000 1.023 62 S CB 1.632 64.839 63.200 0.012 0.000 0.962 62 S HN 0.620 nan 8.310 nan 0.000 0.523 63 P HA -0.184 nan 4.420 nan 0.000 0.217 63 P C 0.772 178.040 177.300 -0.053 0.000 1.148 63 P CA 1.448 64.515 63.100 -0.054 0.000 0.828 63 P CB 0.028 31.702 31.700 -0.043 0.000 0.783 64 E N 0.605 120.789 120.200 -0.027 0.000 2.085 64 E HA -0.157 4.196 4.350 0.004 0.000 0.194 64 E C 1.308 177.914 176.600 0.011 0.000 0.994 64 E CA 1.094 57.488 56.400 -0.009 0.000 0.801 64 E CB -0.627 29.076 29.700 0.005 0.000 0.743 64 E HN 0.503 nan 8.360 nan 0.000 0.453 65 E N -0.531 119.670 120.200 0.002 0.000 2.405 65 E HA 0.249 4.602 4.350 0.004 0.000 0.214 65 E C 0.421 177.031 176.600 0.016 0.000 1.101 65 E CA 0.295 56.729 56.400 0.058 0.000 1.254 65 E CB 0.646 30.313 29.700 -0.055 0.000 1.240 65 E HN 0.367 nan 8.360 nan 0.000 0.439 66 G N 0.770 109.497 108.800 -0.121 0.000 2.241 66 G HA2 -0.282 3.680 3.960 0.004 0.000 0.244 66 G HA3 -0.282 3.680 3.960 0.004 0.000 0.244 66 G C 0.706 175.498 174.900 -0.180 0.000 0.998 66 G CA -0.165 44.758 45.100 -0.296 0.000 0.621 66 G HN 0.551 nan 8.290 nan 0.000 0.519 67 G N 0.067 108.795 108.800 -0.120 0.000 2.546 67 G HA2 0.743 4.706 3.960 0.004 0.000 0.239 67 G HA3 0.743 4.706 3.960 0.004 0.000 0.239 67 G C 0.277 175.134 174.900 -0.071 0.000 1.476 67 G CA 0.410 45.459 45.100 -0.084 0.000 1.064 67 G HN 1.267 nan 8.290 nan 0.000 0.561 68 R N -1.670 118.797 120.500 -0.055 0.000 2.885 68 R HA 0.603 4.946 4.340 0.004 0.000 0.260 68 R C -0.699 175.576 176.300 -0.042 0.000 1.107 68 R CA -0.881 55.190 56.100 -0.047 0.000 0.978 68 R CB 1.058 31.334 30.300 -0.039 0.000 1.227 68 R HN 0.489 nan 8.270 nan 0.000 0.473 69 E N 1.247 121.425 120.200 -0.038 0.000 2.259 69 E HA 0.318 4.671 4.350 0.004 0.000 0.281 69 E C -1.252 175.322 176.600 -0.043 0.000 1.027 69 E CA -0.714 55.666 56.400 -0.034 0.000 0.838 69 E CB 1.390 31.074 29.700 -0.028 0.000 1.066 69 E HN 0.345 nan 8.360 nan 0.000 0.401 70 V N 6.922 126.805 119.914 -0.053 0.000 2.419 70 V HA 0.093 4.216 4.120 0.004 0.000 0.287 70 V C 0.789 176.845 176.094 -0.064 0.000 1.017 70 V CA -0.824 61.434 62.300 -0.071 0.000 0.844 70 V CB 1.355 33.108 31.823 -0.116 0.000 1.011 70 V HN 0.721 nan 8.190 nan 0.000 0.429 71 K N 3.481 123.852 120.400 -0.049 0.000 1.980 71 K HA -0.173 4.149 4.320 0.004 0.000 0.223 71 K C 1.414 177.990 176.600 -0.041 0.000 1.052 71 K CA 2.029 58.294 56.287 -0.037 0.000 0.974 71 K CB -0.550 31.931 32.500 -0.031 0.000 0.734 71 K HN 0.834 nan 8.250 nan 0.000 0.447 72 N N 2.166 120.835 118.700 -0.051 0.000 2.535 72 N HA -0.109 4.633 4.740 0.004 0.000 0.203 72 N C 1.401 176.855 175.510 -0.093 0.000 1.301 72 N CA 0.268 53.286 53.050 -0.053 0.000 0.859 72 N CB -0.283 38.176 38.487 -0.047 0.000 1.055 72 N HN 0.259 nan 8.380 nan 0.000 0.457 73 R N 1.245 121.673 120.500 -0.121 0.000 2.143 73 R HA -0.219 4.124 4.340 0.004 0.000 0.239 73 R C 1.437 177.619 176.300 -0.197 0.000 1.126 73 R CA 1.963 57.922 56.100 -0.234 0.000 0.927 73 R CB -0.203 30.001 30.300 -0.161 0.000 0.860 73 R HN 0.316 nan 8.270 nan 0.000 0.433 74 E N 0.075 120.282 120.200 0.012 0.000 2.048 74 E HA -0.308 4.044 4.350 0.004 0.000 0.202 74 E C 1.999 178.652 176.600 0.089 0.000 1.021 74 E CA 1.941 58.423 56.400 0.136 0.000 0.825 74 E CB -0.249 29.513 29.700 0.103 0.000 0.756 74 E HN 0.550 nan 8.360 nan 0.000 0.454 75 E N 0.939 121.152 120.200 0.023 0.000 2.086 75 E HA -0.264 4.089 4.350 0.004 0.000 0.205 75 E C 2.212 178.812 176.600 0.000 0.000 1.027 75 E CA 1.522 57.929 56.400 0.012 0.000 0.830 75 E CB -0.261 29.433 29.700 -0.009 0.000 0.751 75 E HN 0.221 nan 8.360 nan 0.000 0.456 76 L N -0.374 120.805 121.223 -0.073 0.000 2.012 76 L HA -0.185 4.157 4.340 0.004 0.000 0.210 76 L C 2.569 179.419 176.870 -0.034 0.000 1.073 76 L CA 1.168 55.936 54.840 -0.121 0.000 0.748 76 L CB -0.513 41.380 42.059 -0.277 0.000 0.891 76 L HN 0.187 nan 8.230 nan 0.000 0.431 77 F N 0.856 120.801 119.950 -0.008 0.000 2.022 77 F HA -0.215 4.315 4.527 0.004 0.000 0.293 77 F C 2.695 178.498 175.800 0.005 0.000 1.142 77 F CA 1.590 59.589 58.000 -0.001 0.000 1.177 77 F CB -1.064 37.937 39.000 0.001 0.000 0.982 77 F HN 0.203 nan 8.300 nan 0.000 0.473 78 E N -0.459 119.875 120.200 0.223 0.000 2.130 78 E HA -0.226 4.127 4.350 0.004 0.000 0.196 78 E C 1.670 178.319 176.600 0.082 0.000 0.998 78 E CA 1.678 58.148 56.400 0.118 0.000 0.806 78 E CB -0.479 29.274 29.700 0.088 0.000 0.738 78 E HN 0.360 nan 8.360 nan 0.000 0.459 79 E N 0.149 120.392 120.200 0.073 0.000 2.318 79 E HA 0.095 4.448 4.350 0.004 0.000 0.193 79 E C 1.964 178.593 176.600 0.049 0.000 0.998 79 E CA 0.458 56.886 56.400 0.048 0.000 0.859 79 E CB 0.388 30.107 29.700 0.030 0.000 0.812 79 E HN 0.405 nan 8.360 nan 0.000 0.492 80 L N -0.209 121.054 121.223 0.066 0.000 2.701 80 L HA 0.140 4.483 4.340 0.004 0.000 0.238 80 L C 2.057 178.982 176.870 0.091 0.000 1.106 80 L CA 0.015 54.893 54.840 0.064 0.000 0.898 80 L CB 0.236 42.316 42.059 0.036 0.000 1.188 80 L HN -0.082 nan 8.230 nan 0.000 0.508 81 S N 1.550 117.320 115.700 0.117 0.000 2.353 81 S HA -0.083 4.390 4.470 0.004 0.000 0.222 81 S C -0.620 174.017 174.600 0.061 0.000 1.035 81 S CA 1.598 59.862 58.200 0.107 0.000 1.025 81 S CB -1.064 62.190 63.200 0.090 0.000 0.902 81 S HN 0.345 nan 8.310 nan 0.000 0.440 82 P HA 0.002 nan 4.420 nan 0.000 0.231 82 P C 0.711 178.025 177.300 0.023 0.000 1.158 82 P CA 0.913 64.022 63.100 0.016 0.000 0.763 82 P CB -0.082 31.623 31.700 0.009 0.000 0.805 83 L N -1.822 119.433 121.223 0.053 0.000 2.609 83 L HA 0.200 4.543 4.340 0.004 0.000 0.230 83 L C 1.254 178.218 176.870 0.157 0.000 1.087 83 L CA 0.133 55.021 54.840 0.081 0.000 0.874 83 L CB 0.189 42.298 42.059 0.084 0.000 1.114 83 L HN -0.123 nan 8.230 nan 0.000 0.488 84 S N -0.475 115.305 115.700 0.133 0.000 2.489 84 S HA 0.134 4.606 4.470 0.004 0.000 0.291 84 S C 0.768 175.425 174.600 0.095 0.000 1.151 84 S CA -0.721 57.581 58.200 0.169 0.000 1.082 84 S CB 0.919 64.205 63.200 0.143 0.000 1.019 84 S HN 0.173 nan 8.310 nan 0.000 0.492 85 D N 2.362 122.813 120.400 0.085 0.000 2.149 85 D HA -0.072 4.571 4.640 0.004 0.000 0.198 85 D C -0.328 175.762 176.300 -0.350 0.000 0.990 85 D CA 1.725 55.620 54.000 -0.176 0.000 0.839 85 D CB 0.068 40.733 40.800 -0.226 0.000 0.948 85 D HN 0.553 nan 8.370 nan 0.000 0.460 86 Y N -0.717 119.643 120.300 0.100 0.000 2.545 86 Y HA 0.365 4.918 4.550 0.005 0.000 0.348 86 Y C -0.051 175.907 175.900 0.096 0.000 1.002 86 Y CA -0.793 57.361 58.100 0.089 0.000 1.039 86 Y CB 2.424 40.941 38.460 0.096 0.000 1.271 86 Y HN -0.422 nan 8.280 nan 0.000 0.467 87 T N 1.812 116.521 114.554 0.258 0.000 2.928 87 T HA 0.178 4.530 4.350 0.004 0.000 0.296 87 T C -1.763 173.018 174.700 0.136 0.000 1.000 87 T CA -0.793 61.417 62.100 0.183 0.000 0.989 87 T CB 1.186 70.118 68.868 0.108 0.000 1.005 87 T HN 0.503 nan 8.240 nan 0.000 0.442 88 D N 3.153 123.642 120.400 0.150 0.000 2.373 88 D HA 0.421 5.064 4.640 0.004 0.000 0.227 88 D C -0.940 175.393 176.300 0.055 0.000 1.091 88 D CA -0.459 53.605 54.000 0.106 0.000 0.840 88 D CB 0.743 41.625 40.800 0.137 0.000 1.060 88 D HN 0.333 nan 8.370 nan 0.000 0.502 89 I N 2.461 122.998 120.570 -0.055 0.000 2.530 89 I HA 0.295 4.468 4.170 0.004 0.000 0.297 89 I C -0.614 175.471 176.117 -0.054 0.000 1.011 89 I CA -0.650 60.566 61.300 -0.140 0.000 1.107 89 I CB 1.651 39.438 38.000 -0.355 0.000 1.285 89 I HN 0.119 nan 8.210 nan 0.000 0.436 90 E N 5.456 125.646 120.200 -0.017 0.000 2.373 90 E HA 0.094 4.447 4.350 0.004 0.000 0.267 90 E C 0.617 177.193 176.600 -0.040 0.000 1.032 90 E CA -0.186 56.221 56.400 0.011 0.000 0.889 90 E CB 0.508 30.227 29.700 0.032 0.000 0.984 90 E HN 0.627 nan 8.360 nan 0.000 0.425 91 L N 2.608 123.823 121.223 -0.013 0.000 2.131 91 L HA -0.191 4.152 4.340 0.004 0.000 0.210 91 L C 1.731 178.563 176.870 -0.062 0.000 1.092 91 L CA 2.181 56.981 54.840 -0.067 0.000 0.759 91 L CB -0.748 41.315 42.059 0.006 0.000 0.903 91 L HN 0.649 nan 8.230 nan 0.000 0.435 92 S N -2.471 113.233 115.700 0.006 0.000 2.447 92 S HA -0.038 4.434 4.470 0.004 0.000 0.233 92 S C 1.357 175.948 174.600 -0.015 0.000 1.006 92 S CA 0.786 58.995 58.200 0.014 0.000 0.957 92 S CB -0.762 62.464 63.200 0.043 0.000 0.773 92 S HN 0.411 nan 8.310 nan 0.000 0.507 93 S N 2.811 118.488 115.700 -0.038 0.000 4.183 93 S HA 0.296 4.769 4.470 0.004 0.000 0.195 93 S C 1.143 175.690 174.600 -0.088 0.000 1.421 93 S CA -0.662 57.515 58.200 -0.039 0.000 0.920 93 S CB -0.032 63.152 63.200 -0.026 0.000 1.525 93 S HN 0.335 nan 8.310 nan 0.000 0.447 94 R N 1.448 121.903 120.500 -0.075 0.000 2.103 94 R HA -0.129 4.213 4.340 0.004 0.000 0.242 94 R C 2.384 178.645 176.300 -0.065 0.000 1.142 94 R CA 1.551 57.595 56.100 -0.094 0.000 0.960 94 R CB -1.278 29.009 30.300 -0.021 0.000 0.858 94 R HN 0.600 nan 8.270 nan 0.000 0.439 95 G N 0.854 109.639 108.800 -0.026 0.000 2.422 95 G HA2 -0.186 3.777 3.960 0.004 0.000 0.218 95 G HA3 -0.186 3.777 3.960 0.004 0.000 0.218 95 G C 1.547 176.439 174.900 -0.012 0.000 1.146 95 G CA 0.369 45.468 45.100 -0.003 0.000 0.769 95 G HN 0.247 nan 8.290 nan 0.000 0.547 96 L N -0.081 121.115 121.223 -0.045 0.000 2.341 96 L HA 0.212 4.555 4.340 0.004 0.000 0.214 96 L C 2.670 179.481 176.870 -0.100 0.000 1.115 96 L CA -0.184 54.616 54.840 -0.067 0.000 0.820 96 L CB -0.243 41.751 42.059 -0.108 0.000 0.944 96 L HN 0.157 nan 8.230 nan 0.000 0.452 97 L N -0.624 120.512 121.223 -0.145 0.000 1.971 97 L HA -0.264 4.079 4.340 0.004 0.000 0.215 97 L C 2.575 179.461 176.870 0.026 0.000 1.072 97 L CA 1.392 56.131 54.840 -0.168 0.000 0.758 97 L CB -0.825 40.926 42.059 -0.513 0.000 0.889 97 L HN 0.050 nan 8.230 nan 0.000 0.433 98 V N 0.617 120.583 119.914 0.087 0.000 2.233 98 V HA -0.320 3.802 4.120 0.004 0.000 0.247 98 V C 2.616 178.805 176.094 0.158 0.000 1.050 98 V CA 2.455 64.855 62.300 0.166 0.000 1.010 98 V CB -0.844 31.063 31.823 0.139 0.000 0.637 98 V HN 0.601 nan 8.190 nan 0.000 0.444 99 K N -0.098 120.356 120.400 0.089 0.000 2.148 99 K HA -0.145 4.177 4.320 0.004 0.000 0.204 99 K C 2.093 178.724 176.600 0.050 0.000 1.050 99 K CA 1.445 57.773 56.287 0.069 0.000 0.942 99 K CB -0.514 32.014 32.500 0.047 0.000 0.724 99 K HN 0.299 nan 8.250 nan 0.000 0.446 100 L N 0.896 122.133 121.223 0.024 0.000 2.141 100 L HA -0.107 4.236 4.340 0.004 0.000 0.209 100 L C 2.460 179.346 176.870 0.028 0.000 1.094 100 L CA 1.404 56.231 54.840 -0.021 0.000 0.763 100 L CB -0.818 41.161 42.059 -0.134 0.000 0.908 100 L HN 0.220 nan 8.230 nan 0.000 0.437 101 Y N 0.269 120.564 120.300 -0.007 0.000 2.163 101 Y HA -0.233 4.320 4.550 0.004 0.000 0.288 101 Y C 2.431 178.346 175.900 0.025 0.000 1.136 101 Y CA 1.719 59.834 58.100 0.024 0.000 1.147 101 Y CB -0.274 38.224 38.460 0.063 0.000 0.987 101 Y HN 0.255 nan 8.280 nan 0.000 0.509 102 N N 0.686 119.387 118.700 0.002 0.000 2.069 102 N HA -0.203 4.540 4.740 0.004 0.000 0.191 102 N C 1.817 177.257 175.510 -0.117 0.000 1.031 102 N CA 1.812 54.819 53.050 -0.072 0.000 0.852 102 N CB -0.359 38.158 38.487 0.051 0.000 1.018 102 N HN 0.341 nan 8.380 nan 0.000 0.423 103 I N 1.461 121.993 120.570 -0.063 0.000 2.058 103 I HA -0.246 3.927 4.170 0.004 0.000 0.235 103 I C 2.649 178.716 176.117 -0.083 0.000 1.053 103 I CA 1.808 63.079 61.300 -0.048 0.000 1.313 103 I CB -1.968 36.026 38.000 -0.011 0.000 1.039 103 I HN 0.265 nan 8.210 nan 0.000 0.396 104 T N -0.397 114.101 114.554 -0.094 0.000 2.778 104 T HA -0.254 4.098 4.350 0.004 0.000 0.269 104 T C 1.855 176.456 174.700 -0.166 0.000 1.050 104 T CA 1.810 63.850 62.100 -0.099 0.000 1.137 104 T CB -0.294 68.532 68.868 -0.069 0.000 0.860 104 T HN 0.126 nan 8.240 nan 0.000 0.468 105 K N 1.581 121.804 120.400 -0.296 0.000 2.001 105 K HA -0.055 4.268 4.320 0.004 0.000 0.208 105 K C 2.380 178.868 176.600 -0.187 0.000 1.048 105 K CA 1.667 57.740 56.287 -0.358 0.000 0.932 105 K CB -0.485 31.609 32.500 -0.677 0.000 0.715 105 K HN 0.509 nan 8.250 nan 0.000 0.437 106 E N -0.253 119.861 120.200 -0.144 0.000 2.110 106 E HA -0.145 4.208 4.350 0.004 0.000 0.193 106 E C 1.673 178.234 176.600 -0.065 0.000 0.988 106 E CA 1.225 57.576 56.400 -0.081 0.000 0.804 106 E CB -0.163 29.504 29.700 -0.056 0.000 0.745 106 E HN 0.462 nan 8.360 nan 0.000 0.458 107 A N 0.308 123.087 122.820 -0.068 0.000 2.235 107 A HA 0.209 4.532 4.320 0.004 0.000 0.208 107 A C 1.655 179.202 177.584 -0.061 0.000 1.172 107 A CA 0.865 52.870 52.037 -0.053 0.000 0.786 107 A CB -0.302 18.674 19.000 -0.041 0.000 0.804 107 A HN 0.315 nan 8.150 nan 0.000 0.479 108 G N -0.632 108.124 108.800 -0.074 0.000 2.176 108 G HA2 -0.244 3.719 3.960 0.004 0.000 0.252 108 G HA3 -0.244 3.719 3.960 0.004 0.000 0.252 108 G C 0.163 175.015 174.900 -0.081 0.000 1.024 108 G CA 0.725 45.782 45.100 -0.071 0.000 0.755 108 G HN 0.432 nan 8.290 nan 0.000 0.507 109 K N -0.390 119.958 120.400 -0.087 0.000 2.267 109 K HA 0.716 5.038 4.320 0.004 0.000 0.236 109 K C 0.549 177.102 176.600 -0.079 0.000 1.030 109 K CA -0.556 55.672 56.287 -0.097 0.000 0.930 109 K CB 0.930 33.389 32.500 -0.068 0.000 1.182 109 K HN 0.281 nan 8.250 nan 0.000 0.474 110 K N 0.288 120.641 120.400 -0.078 0.000 2.267 110 K HA 0.505 4.827 4.320 0.004 0.000 0.246 110 K C -0.896 175.785 176.600 0.135 0.000 0.954 110 K CA -0.965 55.346 56.287 0.040 0.000 0.824 110 K CB 1.515 34.064 32.500 0.081 0.000 1.167 110 K HN 0.162 nan 8.250 nan 0.000 0.431 111 L N 2.707 124.029 121.223 0.166 0.000 2.346 111 L HA 0.544 4.886 4.340 0.004 0.000 0.276 111 L C -1.377 175.589 176.870 0.161 0.000 1.006 111 L CA -0.423 54.507 54.840 0.150 0.000 0.817 111 L CB 1.394 43.536 42.059 0.139 0.000 1.272 111 L HN 0.553 nan 8.230 nan 0.000 0.421 112 I N 5.944 126.588 120.570 0.123 0.000 2.389 112 I HA 0.390 4.563 4.170 0.004 0.000 0.288 112 I C -0.718 175.424 176.117 0.041 0.000 0.999 112 I CA -0.387 60.966 61.300 0.087 0.000 1.129 112 I CB 1.595 39.648 38.000 0.089 0.000 1.288 112 I HN 0.458 nan 8.210 nan 0.000 0.444 113 I N 6.164 126.742 120.570 0.013 0.000 2.330 113 I HA 0.216 4.388 4.170 0.004 0.000 0.286 113 I C 0.398 176.511 176.117 -0.007 0.000 1.025 113 I CA -0.139 61.151 61.300 -0.017 0.000 1.197 113 I CB 1.103 39.081 38.000 -0.037 0.000 1.358 113 I HN 0.580 nan 8.210 nan 0.000 0.467 114 S N 5.833 121.550 115.700 0.028 0.000 2.690 114 S HA 0.638 5.110 4.470 0.004 0.000 0.291 114 S C -0.925 173.750 174.600 0.125 0.000 1.138 114 S CA -0.625 57.609 58.200 0.057 0.000 1.013 114 S CB 2.003 65.268 63.200 0.109 0.000 1.053 114 S HN 0.519 nan 8.310 nan 0.000 0.539 115 Y N 0.403 120.656 120.300 -0.080 0.000 2.433 115 Y HA 0.565 5.117 4.550 0.004 0.000 0.337 115 Y C -1.548 174.225 175.900 -0.211 0.000 1.026 115 Y CA -0.609 57.449 58.100 -0.071 0.000 1.037 115 Y CB 1.368 39.755 38.460 -0.122 0.000 1.245 115 Y HN 0.949 nan 8.280 nan 0.000 0.443 116 H N 3.755 122.331 119.070 -0.823 0.000 2.637 116 H HA 0.492 5.050 4.556 0.004 0.000 0.363 116 H C -1.061 173.665 175.328 -1.005 0.000 1.131 116 H CA -1.017 54.538 56.048 -0.821 0.000 1.183 116 H CB 1.700 31.087 29.762 -0.625 0.000 1.637 116 H HN 0.548 nan 8.280 nan 0.000 0.531 117 N N 3.015 121.273 118.700 -0.737 0.000 2.621 117 N HA 0.048 4.791 4.740 0.004 0.000 0.271 117 N C -0.743 174.536 175.510 -0.384 0.000 1.181 117 N CA -0.192 52.597 53.050 -0.434 0.000 0.805 117 N CB 0.271 38.619 38.487 -0.232 0.000 1.351 117 N HN 0.442 nan 8.380 nan 0.000 0.539 118 F N 1.009 120.924 119.950 -0.059 0.000 2.802 118 F HA 0.127 4.655 4.527 0.003 0.000 0.300 118 F C 1.949 177.736 175.800 -0.022 0.000 1.168 118 F CA 0.312 58.295 58.000 -0.028 0.000 1.433 118 F CB 0.452 39.437 39.000 -0.024 0.000 1.115 118 F HN 0.435 nan 8.300 nan 0.000 0.582 119 E N 0.111 120.363 120.200 0.087 0.000 2.065 119 E HA 0.142 4.494 4.350 0.004 0.000 0.191 119 E C -0.058 176.553 176.600 0.018 0.000 0.960 119 E CA 0.895 57.329 56.400 0.057 0.000 0.824 119 E CB 0.260 29.987 29.700 0.046 0.000 0.793 119 E HN 0.205 nan 8.360 nan 0.000 0.459 120 L N -4.513 116.705 121.223 -0.008 0.000 2.801 120 L HA 0.546 4.889 4.340 0.004 0.000 0.264 120 L C -0.742 176.105 176.870 -0.037 0.000 1.086 120 L CA -1.000 53.826 54.840 -0.023 0.000 0.920 120 L CB 1.363 43.412 42.059 -0.017 0.000 1.529 120 L HN -0.379 nan 8.230 nan 0.000 0.399 121 T N 2.264 116.790 114.554 -0.047 0.000 2.762 121 T HA 0.507 4.860 4.350 0.004 0.000 0.303 121 T C -2.381 172.286 174.700 -0.054 0.000 0.977 121 T CA -0.710 61.358 62.100 -0.054 0.000 0.961 121 T CB 0.427 69.253 68.868 -0.069 0.000 0.944 121 T HN 0.578 nan 8.240 nan 0.000 0.481 122 P HA 0.143 nan 4.420 nan 0.000 0.271 122 P C -2.535 174.688 177.300 -0.128 0.000 1.238 122 P CA -1.140 61.902 63.100 -0.096 0.000 0.794 122 P CB -0.365 31.250 31.700 -0.141 0.000 0.959 123 P HA 0.005 nan 4.420 nan 0.000 0.270 123 P C 0.665 177.879 177.300 -0.144 0.000 1.223 123 P CA -0.055 62.994 63.100 -0.085 0.000 0.785 123 P CB 0.320 32.036 31.700 0.026 0.000 0.923 124 N N 1.159 119.841 118.700 -0.030 0.000 2.094 124 N HA -0.172 4.571 4.740 0.004 0.000 0.191 124 N C 1.775 177.283 175.510 -0.003 0.000 1.023 124 N CA 1.540 54.580 53.050 -0.017 0.000 0.857 124 N CB -0.841 37.670 38.487 0.039 0.000 1.013 124 N HN 0.693 nan 8.380 nan 0.000 0.426 125 W N 1.408 122.686 121.300 -0.038 0.000 2.374 125 W HA -0.000 4.662 4.660 0.004 0.000 0.288 125 W C 1.371 177.852 176.519 -0.063 0.000 1.218 125 W CA 0.407 57.728 57.345 -0.040 0.000 1.245 125 W CB -0.795 28.647 29.460 -0.031 0.000 1.126 125 W HN -0.028 nan 8.180 nan 0.000 0.545 126 I N 1.048 121.017 120.570 -1.002 0.000 2.353 126 I HA -0.261 3.912 4.170 0.004 0.000 0.248 126 I C 2.624 178.396 176.117 -0.575 0.000 1.119 126 I CA 1.248 61.896 61.300 -1.087 0.000 1.417 126 I CB -0.511 36.833 38.000 -1.093 0.000 1.078 126 I HN -0.101 nan 8.210 nan 0.000 0.421 127 I N 0.657 120.997 120.570 -0.384 0.000 2.179 127 I HA -0.298 3.875 4.170 0.004 0.000 0.242 127 I C 2.778 178.786 176.117 -0.180 0.000 1.088 127 I CA 1.438 62.582 61.300 -0.259 0.000 1.357 127 I CB -0.391 37.512 38.000 -0.161 0.000 1.051 127 I HN 0.163 nan 8.210 nan 0.000 0.409 128 R N 0.216 120.654 120.500 -0.104 0.000 2.081 128 R HA -0.210 4.133 4.340 0.004 0.000 0.235 128 R C 2.271 178.561 176.300 -0.016 0.000 1.131 128 R CA 1.475 57.564 56.100 -0.018 0.000 0.960 128 R CB -0.298 30.032 30.300 0.051 0.000 0.856 128 R HN 0.237 nan 8.270 nan 0.000 0.436 129 E N 0.618 120.792 120.200 -0.044 0.000 2.072 129 E HA -0.116 4.237 4.350 0.004 0.000 0.191 129 E C 1.874 178.418 176.600 -0.093 0.000 0.985 129 E CA 1.008 57.400 56.400 -0.014 0.000 0.801 129 E CB -0.099 29.621 29.700 0.033 0.000 0.750 129 E HN 0.016 nan 8.360 nan 0.000 0.452 130 V N 0.669 120.447 119.914 -0.227 0.000 2.343 130 V HA -0.259 3.864 4.120 0.004 0.000 0.247 130 V C 2.419 178.413 176.094 -0.168 0.000 1.051 130 V CA 1.675 63.828 62.300 -0.245 0.000 1.036 130 V CB -0.470 31.095 31.823 -0.429 0.000 0.654 130 V HN 0.292 nan 8.190 nan 0.000 0.451 131 L N -0.725 120.408 121.223 -0.150 0.000 2.017 131 L HA -0.171 4.172 4.340 0.004 0.000 0.208 131 L C 2.792 179.593 176.870 -0.115 0.000 1.073 131 L CA 1.708 56.443 54.840 -0.175 0.000 0.745 131 L CB -0.636 41.404 42.059 -0.033 0.000 0.894 131 L HN 0.221 nan 8.230 nan 0.000 0.432 132 R N -0.017 120.520 120.500 0.062 0.000 2.083 132 R HA -0.179 4.163 4.340 0.004 0.000 0.237 132 R C 2.207 178.564 176.300 0.094 0.000 1.137 132 R CA 1.511 57.706 56.100 0.159 0.000 0.951 132 R CB -0.364 29.999 30.300 0.106 0.000 0.851 132 R HN 0.454 nan 8.270 nan 0.000 0.434 133 E N -0.240 119.987 120.200 0.045 0.000 2.077 133 E HA -0.147 4.205 4.350 0.004 0.000 0.193 133 E C 2.131 178.826 176.600 0.158 0.000 0.989 133 E CA 1.143 57.604 56.400 0.102 0.000 0.800 133 E CB -0.219 29.564 29.700 0.138 0.000 0.746 133 E HN 0.497 nan 8.360 nan 0.000 0.452 134 G N 0.457 109.259 108.800 0.003 0.000 2.446 134 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 134 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 134 G C 1.140 176.018 174.900 -0.037 0.000 1.168 134 G CA 0.956 46.021 45.100 -0.059 0.000 0.771 134 G HN 0.206 nan 8.290 nan 0.000 0.551 135 Y N 1.538 121.868 120.300 0.050 0.000 2.181 135 Y HA -0.104 4.449 4.550 0.004 0.000 0.288 135 Y C 2.946 178.825 175.900 -0.035 0.000 1.146 135 Y CA 1.474 59.583 58.100 0.015 0.000 1.164 135 Y CB -0.353 38.107 38.460 -0.000 0.000 0.982 135 Y HN 0.263 nan 8.280 nan 0.000 0.515 136 R N -1.531 119.011 120.500 0.070 0.000 2.339 136 R HA -0.073 4.269 4.340 0.004 0.000 0.199 136 R C 0.463 176.579 176.300 -0.307 0.000 1.018 136 R CA 0.965 56.989 56.100 -0.128 0.000 1.036 136 R CB -0.626 29.557 30.300 -0.195 0.000 0.899 136 R HN 0.304 nan 8.270 nan 0.000 0.473 137 Y N 0.459 120.699 120.300 -0.100 0.000 2.467 137 Y HA 0.298 4.850 4.550 0.004 0.000 0.250 137 Y C 1.385 177.104 175.900 -0.301 0.000 1.155 137 Y CA 0.047 58.040 58.100 -0.178 0.000 1.249 137 Y CB 1.079 39.486 38.460 -0.088 0.000 1.146 137 Y HN 0.341 nan 8.280 nan 0.000 0.524 138 G N 0.176 108.912 108.800 -0.107 0.000 2.160 138 G HA2 -0.152 3.810 3.960 0.004 0.000 0.244 138 G HA3 -0.152 3.810 3.960 0.004 0.000 0.244 138 G C 0.480 175.526 174.900 0.244 0.000 1.022 138 G CA 0.135 45.211 45.100 -0.041 0.000 0.741 138 G HN 0.734 nan 8.290 nan 0.000 0.508 139 G N -1.291 107.620 108.800 0.184 0.000 3.042 139 G HA2 0.685 4.648 3.960 0.004 0.000 0.278 139 G HA3 0.685 4.648 3.960 0.004 0.000 0.278 139 G C -0.264 174.702 174.900 0.111 0.000 1.371 139 G CA -1.152 44.052 45.100 0.173 0.000 1.009 139 G HN 0.587 nan 8.290 nan 0.000 0.523 140 I N 2.929 123.556 120.570 0.096 0.000 2.294 140 I HA 0.212 4.384 4.170 0.004 0.000 0.295 140 I C -1.829 174.255 176.117 -0.056 0.000 1.098 140 I CA -1.609 59.720 61.300 0.049 0.000 1.277 140 I CB 1.413 39.468 38.000 0.092 0.000 1.434 140 I HN 0.156 nan 8.210 nan 0.000 0.498 141 P HA 0.040 nan 4.420 nan 0.000 0.268 141 P C -0.910 176.316 177.300 -0.123 0.000 1.204 141 P CA -0.204 62.755 63.100 -0.235 0.000 0.768 141 P CB 1.047 32.455 31.700 -0.488 0.000 0.842 142 K N 3.931 124.286 120.400 -0.075 0.000 2.397 142 K HA 0.539 4.861 4.320 0.004 0.000 0.253 142 K C -1.210 175.347 176.600 -0.071 0.000 0.932 142 K CA -0.806 55.452 56.287 -0.048 0.000 0.795 142 K CB 1.150 33.644 32.500 -0.010 0.000 1.159 142 K HN 0.411 nan 8.250 nan 0.000 0.424 143 I N 3.197 123.716 120.570 -0.084 0.000 2.447 143 I HA 0.393 4.565 4.170 0.004 0.000 0.287 143 I C -0.815 175.201 176.117 -0.168 0.000 1.023 143 I CA -0.870 60.380 61.300 -0.083 0.000 1.083 143 I CB 2.028 39.992 38.000 -0.060 0.000 1.245 143 I HN 0.703 nan 8.210 nan 0.000 0.434 144 A N 7.202 129.824 122.820 -0.330 0.000 2.363 144 A HA 0.761 5.083 4.320 0.004 0.000 0.296 144 A C -0.687 176.662 177.584 -0.392 0.000 1.237 144 A CA -0.512 51.286 52.037 -0.399 0.000 0.773 144 A CB 0.997 19.611 19.000 -0.643 0.000 1.153 144 A HN 0.556 nan 8.150 nan 0.000 0.473 145 V N -0.171 119.603 119.914 -0.233 0.000 2.876 145 V HA 0.777 4.899 4.120 0.004 0.000 0.312 145 V C -0.432 175.578 176.094 -0.140 0.000 1.085 145 V CA -1.250 60.931 62.300 -0.199 0.000 0.945 145 V CB 1.692 33.461 31.823 -0.091 0.000 1.017 145 V HN 0.784 nan 8.190 nan 0.000 0.428 146 K N 3.350 123.678 120.400 -0.120 0.000 2.383 146 K HA 0.652 4.974 4.320 0.004 0.000 0.286 146 K C 0.043 176.622 176.600 -0.036 0.000 1.051 146 K CA 0.764 57.022 56.287 -0.049 0.000 0.974 146 K CB 0.534 33.029 32.500 -0.009 0.000 0.968 146 K HN 1.319 nan 8.250 nan 0.000 0.475 147 A N 4.654 127.466 122.820 -0.014 0.000 2.301 147 A HA 0.298 4.621 4.320 0.004 0.000 0.298 147 A C -0.362 177.196 177.584 -0.044 0.000 1.185 147 A CA -0.642 51.371 52.037 -0.040 0.000 0.830 147 A CB 0.204 19.196 19.000 -0.013 0.000 1.112 147 A HN 0.990 nan 8.150 nan 0.000 0.508 148 N N 0.311 118.912 118.700 -0.165 0.000 2.234 148 N HA 0.228 4.970 4.740 0.004 0.000 0.227 148 N C -0.624 174.500 175.510 -0.644 0.000 1.151 148 N CA 0.481 53.399 53.050 -0.221 0.000 0.865 148 N CB 0.540 38.957 38.487 -0.116 0.000 1.066 148 N HN 0.761 nan 8.380 nan 0.000 0.515 149 S N -2.137 112.986 115.700 -0.960 0.000 2.645 149 S HA 0.148 4.620 4.470 0.004 0.000 0.268 149 S C -0.457 173.682 174.600 -0.768 0.000 1.110 149 S CA -0.772 56.709 58.200 -1.198 0.000 0.823 149 S CB 0.222 63.106 63.200 -0.526 0.000 1.091 149 S HN -0.046 nan 8.310 nan 0.000 0.466 150 Y N 0.986 121.078 120.300 -0.346 0.000 2.314 150 Y HA 0.079 4.632 4.550 0.005 0.000 0.293 150 Y C 2.635 178.478 175.900 -0.095 0.000 1.129 150 Y CA 1.502 59.554 58.100 -0.080 0.000 1.201 150 Y CB -0.450 38.023 38.460 0.022 0.000 0.999 150 Y HN 0.980 nan 8.280 nan 0.000 0.541 151 E N 0.598 120.804 120.200 0.010 0.000 2.118 151 E HA -0.203 4.150 4.350 0.004 0.000 0.195 151 E C 1.433 178.003 176.600 -0.050 0.000 0.992 151 E CA 1.857 58.247 56.400 -0.016 0.000 0.804 151 E CB -0.272 29.405 29.700 -0.038 0.000 0.741 151 E HN 0.268 nan 8.360 nan 0.000 0.458 152 D N -0.390 119.952 120.400 -0.096 0.000 2.178 152 D HA -0.112 4.530 4.640 0.004 0.000 0.201 152 D C 1.905 178.160 176.300 -0.075 0.000 0.980 152 D CA 1.267 55.211 54.000 -0.095 0.000 0.842 152 D CB 0.030 40.755 40.800 -0.126 0.000 0.948 152 D HN 0.194 nan 8.370 nan 0.000 0.472 153 V N 1.147 121.033 119.914 -0.046 0.000 2.323 153 V HA -0.165 3.957 4.120 0.004 0.000 0.244 153 V C 2.551 178.585 176.094 -0.101 0.000 1.041 153 V CA 1.636 63.910 62.300 -0.044 0.000 1.025 153 V CB -0.858 30.990 31.823 0.041 0.000 0.656 153 V HN 0.155 nan 8.190 nan 0.000 0.451 154 A N 0.268 123.047 122.820 -0.070 0.000 1.902 154 A HA -0.267 4.056 4.320 0.004 0.000 0.217 154 A C 2.410 179.923 177.584 -0.119 0.000 1.181 154 A CA 2.207 54.184 52.037 -0.099 0.000 0.623 154 A CB -0.578 18.403 19.000 -0.032 0.000 0.818 154 A HN 0.488 nan 8.150 nan 0.000 0.443 155 R N -0.847 119.603 120.500 -0.084 0.000 2.081 155 R HA -0.121 4.221 4.340 0.004 0.000 0.235 155 R C 2.076 178.316 176.300 -0.099 0.000 1.131 155 R CA 1.636 57.692 56.100 -0.073 0.000 0.960 155 R CB -0.430 29.836 30.300 -0.056 0.000 0.856 155 R HN 0.448 nan 8.270 nan 0.000 0.436 156 L N 0.964 122.115 121.223 -0.119 0.000 1.989 156 L HA -0.152 4.191 4.340 0.004 0.000 0.211 156 L C 1.944 178.706 176.870 -0.180 0.000 1.071 156 L CA 1.747 56.509 54.840 -0.130 0.000 0.749 156 L CB -0.458 41.527 42.059 -0.123 0.000 0.890 156 L HN 0.248 nan 8.230 nan 0.000 0.431 157 L N -1.486 119.551 121.223 -0.311 0.000 2.017 157 L HA -0.269 4.073 4.340 0.004 0.000 0.208 157 L C 2.621 179.260 176.870 -0.385 0.000 1.073 157 L CA 1.577 56.061 54.840 -0.594 0.000 0.745 157 L CB -0.955 40.352 42.059 -1.254 0.000 0.894 157 L HN 0.386 nan 8.230 nan 0.000 0.432 158 C N -0.194 118.972 119.300 -0.225 0.000 2.446 158 C HA -0.113 4.350 4.460 0.004 0.000 0.277 158 C C 2.748 177.757 174.990 0.032 0.000 1.275 158 C CA 0.079 59.106 59.018 0.014 0.000 1.727 158 C CB -0.584 27.175 27.740 0.031 0.000 2.010 158 C HN 0.414 nan 8.230 nan 0.000 0.486 159 I N 2.264 122.826 120.570 -0.013 0.000 2.394 159 I HA -0.123 4.049 4.170 0.004 0.000 0.251 159 I C 2.689 178.815 176.117 0.014 0.000 1.136 159 I CA 2.078 63.379 61.300 0.001 0.000 1.425 159 I CB -1.525 36.463 38.000 -0.020 0.000 1.079 159 I HN 0.461 nan 8.210 nan 0.000 0.425 160 S N 0.948 116.650 115.700 0.003 0.000 2.442 160 S HA -0.158 4.315 4.470 0.004 0.000 0.236 160 S C 2.055 176.702 174.600 0.080 0.000 1.007 160 S CA 0.650 58.868 58.200 0.029 0.000 0.965 160 S CB -0.434 62.772 63.200 0.009 0.000 0.773 160 S HN 0.417 nan 8.310 nan 0.000 0.504 161 R N 0.996 121.560 120.500 0.106 0.000 2.189 161 R HA 0.023 4.366 4.340 0.004 0.000 0.223 161 R C 2.480 178.821 176.300 0.069 0.000 1.092 161 R CA 1.429 57.598 56.100 0.114 0.000 0.989 161 R CB -0.289 30.098 30.300 0.145 0.000 0.876 161 R HN 0.667 nan 8.270 nan 0.000 0.457 162 Q N -0.024 119.812 119.800 0.060 0.000 2.437 162 Q HA -0.022 4.321 4.340 0.004 0.000 0.210 162 Q C 0.096 176.124 176.000 0.047 0.000 0.972 162 Q CA 0.637 56.468 55.803 0.045 0.000 0.903 162 Q CB 0.488 29.251 28.738 0.042 0.000 0.967 162 Q HN 0.096 nan 8.270 nan 0.000 0.486 163 V N 2.461 122.418 119.914 0.071 0.000 2.271 163 V HA 0.111 4.233 4.120 0.004 0.000 0.259 163 V C -0.669 175.483 176.094 0.096 0.000 1.030 163 V CA -0.527 61.832 62.300 0.098 0.000 0.957 163 V CB 0.451 32.382 31.823 0.180 0.000 1.186 163 V HN 0.160 nan 8.190 nan 0.000 0.471 164 E N 2.103 122.309 120.200 0.009 0.000 2.534 164 E HA 0.405 4.758 4.350 0.004 0.000 0.264 164 E C 0.840 177.383 176.600 -0.095 0.000 0.981 164 E CA 1.423 57.808 56.400 -0.025 0.000 0.948 164 E CB 0.366 30.032 29.700 -0.056 0.000 0.934 164 E HN 0.893 nan 8.360 nan 0.000 0.459 165 G N 1.379 110.168 108.800 -0.019 0.000 2.351 165 G HA2 -0.045 3.918 3.960 0.004 0.000 0.353 165 G HA3 -0.045 3.918 3.960 0.004 0.000 0.353 165 G C -1.221 173.772 174.900 0.155 0.000 1.358 165 G CA -1.115 43.981 45.100 -0.007 0.000 0.995 165 G HN 0.461 nan 8.290 nan 0.000 0.611 166 E N 0.600 120.907 120.200 0.178 0.000 2.384 166 E HA 0.453 4.806 4.350 0.004 0.000 0.266 166 E C 0.493 177.216 176.600 0.205 0.000 1.012 166 E CA 0.529 57.027 56.400 0.163 0.000 0.901 166 E CB 0.602 30.392 29.700 0.149 0.000 0.967 166 E HN 0.645 nan 8.360 nan 0.000 0.435 167 K N 1.480 121.949 120.400 0.114 0.000 2.580 167 K HA 0.534 4.856 4.320 0.004 0.000 0.288 167 K C -1.168 175.456 176.600 0.040 0.000 1.041 167 K CA -0.852 55.471 56.287 0.059 0.000 0.855 167 K CB 0.918 33.450 32.500 0.053 0.000 1.543 167 K HN 0.282 nan 8.250 nan 0.000 0.388 168 I N 1.738 122.319 120.570 0.019 0.000 2.468 168 I HA 0.344 4.516 4.170 0.004 0.000 0.285 168 I C -1.218 174.913 176.117 0.022 0.000 1.039 168 I CA -0.838 60.484 61.300 0.037 0.000 1.074 168 I CB 1.671 39.710 38.000 0.065 0.000 1.228 168 I HN 0.343 nan 8.210 nan 0.000 0.436 169 L N 7.399 128.642 121.223 0.032 0.000 2.341 169 L HA 0.661 5.003 4.340 0.004 0.000 0.278 169 L C -0.736 176.139 176.870 0.007 0.000 1.005 169 L CA -0.580 54.260 54.840 -0.000 0.000 0.818 169 L CB 2.141 44.196 42.059 -0.007 0.000 1.259 169 L HN 0.454 nan 8.230 nan 0.000 0.418 170 I N 1.783 122.334 120.570 -0.033 0.000 2.534 170 I HA 0.211 4.384 4.170 0.004 0.000 0.286 170 I C -0.596 175.483 176.117 -0.065 0.000 1.094 170 I CA -0.214 61.068 61.300 -0.030 0.000 1.055 170 I CB 2.230 40.209 38.000 -0.036 0.000 1.225 170 I HN 0.482 nan 8.210 nan 0.000 0.435 171 S N 7.336 123.012 115.700 -0.040 0.000 2.404 171 S HA 0.527 5.000 4.470 0.004 0.000 0.309 171 S C 0.119 174.707 174.600 -0.021 0.000 1.076 171 S CA -0.617 57.558 58.200 -0.041 0.000 1.095 171 S CB 0.559 63.746 63.200 -0.022 0.000 0.972 171 S HN 0.442 nan 8.310 nan 0.000 0.484 172 M N 2.586 122.162 119.600 -0.040 0.000 2.228 172 M HA 0.521 5.004 4.480 0.004 0.000 0.326 172 M C 0.992 177.303 176.300 0.018 0.000 1.122 172 M CA 0.198 55.489 55.300 -0.015 0.000 1.161 172 M CB 0.388 32.970 32.600 -0.031 0.000 1.437 172 M HN 0.848 nan 8.290 nan 0.000 0.465 173 G N 1.155 109.970 108.800 0.025 0.000 2.655 173 G HA2 -0.154 3.809 3.960 0.004 0.000 0.680 173 G HA3 -0.154 3.809 3.960 0.004 0.000 0.680 173 G C -0.325 174.577 174.900 0.003 0.000 1.302 173 G CA -0.477 44.638 45.100 0.025 0.000 0.872 173 G HN 0.732 nan 8.290 nan 0.000 0.540 174 D N -0.878 119.490 120.400 -0.053 0.000 2.183 174 D HA -0.025 4.618 4.640 0.004 0.000 0.203 174 D C 2.064 178.316 176.300 -0.080 0.000 0.969 174 D CA 1.502 55.442 54.000 -0.100 0.000 0.842 174 D CB -0.019 40.664 40.800 -0.194 0.000 0.957 174 D HN 0.424 nan 8.370 nan 0.000 0.484 175 Y N 0.889 121.136 120.300 -0.088 0.000 2.200 175 Y HA -0.011 4.540 4.550 0.002 0.000 0.290 175 Y C 2.568 178.483 175.900 0.024 0.000 1.137 175 Y CA 1.332 59.327 58.100 -0.174 0.000 1.163 175 Y CB -0.508 37.746 38.460 -0.343 0.000 0.988 175 Y HN -0.025 nan 8.280 nan 0.000 0.518 176 G N -0.930 107.966 108.800 0.160 0.000 3.088 176 G HA2 -0.097 3.866 3.960 0.004 0.000 0.212 176 G HA3 -0.097 3.866 3.960 0.004 0.000 0.212 176 G C 1.561 176.507 174.900 0.076 0.000 1.173 176 G CA -0.001 45.161 45.100 0.103 0.000 0.779 176 G HN 0.277 nan 8.290 nan 0.000 0.540 177 K N 0.117 120.564 120.400 0.079 0.000 2.113 177 K HA -0.150 4.173 4.320 0.004 0.000 0.208 177 K C 2.178 178.804 176.600 0.043 0.000 1.047 177 K CA 1.132 57.448 56.287 0.048 0.000 0.928 177 K CB -0.161 32.361 32.500 0.036 0.000 0.716 177 K HN 0.285 nan 8.250 nan 0.000 0.446 178 I N 1.272 121.878 120.570 0.059 0.000 2.454 178 I HA -0.244 3.929 4.170 0.004 0.000 0.254 178 I C 1.920 178.052 176.117 0.025 0.000 1.156 178 I CA 1.616 62.931 61.300 0.025 0.000 1.433 178 I CB -0.347 37.666 38.000 0.021 0.000 1.082 178 I HN 0.273 nan 8.210 nan 0.000 0.432 179 S N 0.335 116.054 115.700 0.032 0.000 2.419 179 S HA -0.195 4.278 4.470 0.004 0.000 0.233 179 S C 2.135 176.765 174.600 0.050 0.000 1.016 179 S CA 0.840 59.053 58.200 0.022 0.000 0.974 179 S CB -0.702 62.494 63.200 -0.006 0.000 0.786 179 S HN 0.548 nan 8.310 nan 0.000 0.492 180 R N -0.120 120.409 120.500 0.049 0.000 2.237 180 R HA 0.172 4.514 4.340 0.004 0.000 0.219 180 R C 2.027 178.373 176.300 0.076 0.000 1.080 180 R CA 1.081 57.219 56.100 0.063 0.000 0.995 180 R CB -0.308 30.023 30.300 0.052 0.000 0.875 180 R HN 0.431 nan 8.270 nan 0.000 0.462 181 L N -0.919 120.344 121.223 0.067 0.000 2.433 181 L HA 0.296 4.638 4.340 0.004 0.000 0.200 181 L C 1.939 178.928 176.870 0.198 0.000 1.059 181 L CA 1.183 56.074 54.840 0.085 0.000 0.835 181 L CB -0.211 41.811 42.059 -0.062 0.000 1.076 181 L HN -0.032 nan 8.230 nan 0.000 0.481 182 A N -0.425 122.483 122.820 0.146 0.000 2.119 182 A HA 0.142 4.464 4.320 0.004 0.000 0.216 182 A C 2.175 179.971 177.584 0.353 0.000 1.152 182 A CA 0.886 53.074 52.037 0.252 0.000 0.708 182 A CB -1.333 17.778 19.000 0.185 0.000 0.805 182 A HN 0.498 nan 8.150 nan 0.000 0.460 183 G N -0.963 107.984 108.800 0.244 0.000 2.475 183 G HA2 -0.350 3.613 3.960 0.004 0.000 0.220 183 G HA3 -0.350 3.613 3.960 0.004 0.000 0.220 183 G C 1.433 176.490 174.900 0.260 0.000 1.125 183 G CA 1.335 46.575 45.100 0.234 0.000 0.755 183 G HN 0.601 nan 8.290 nan 0.000 0.565 184 Y N 1.920 122.254 120.300 0.057 0.000 2.151 184 Y HA -0.238 4.315 4.550 0.004 0.000 0.284 184 Y C 2.786 178.606 175.900 -0.133 0.000 1.166 184 Y CA 1.975 60.005 58.100 -0.117 0.000 1.163 184 Y CB -0.430 37.782 38.460 -0.413 0.000 0.974 184 Y HN 0.178 nan 8.280 nan 0.000 0.511 185 V N -2.844 116.965 119.914 -0.177 0.000 3.305 185 V HA -0.103 4.020 4.120 0.004 0.000 0.269 185 V C 1.226 177.039 176.094 -0.469 0.000 1.157 185 V CA 1.330 63.402 62.300 -0.380 0.000 1.157 185 V CB -1.349 30.328 31.823 -0.243 0.000 0.772 185 V HN 0.258 nan 8.190 nan 0.000 0.498 186 F N 1.614 121.489 119.950 -0.126 0.000 2.641 186 F HA 0.672 5.202 4.527 0.005 0.000 0.302 186 F C 1.859 177.606 175.800 -0.088 0.000 1.098 186 F CA 0.412 58.364 58.000 -0.080 0.000 1.318 186 F CB 0.553 39.533 39.000 -0.032 0.000 1.035 186 F HN 0.352 nan 8.300 nan 0.000 0.551 187 G N -0.160 108.610 108.800 -0.050 0.000 2.176 187 G HA2 -0.266 3.697 3.960 0.004 0.000 0.232 187 G HA3 -0.266 3.697 3.960 0.004 0.000 0.232 187 G C 0.416 175.323 174.900 0.012 0.000 0.986 187 G CA 0.116 45.188 45.100 -0.048 0.000 0.643 187 G HN 0.300 nan 8.290 nan 0.000 0.522 188 S N 0.719 116.452 115.700 0.055 0.000 2.443 188 S HA 0.392 4.865 4.470 0.004 0.000 0.284 188 S C 1.858 176.526 174.600 0.113 0.000 1.206 188 S CA 0.357 58.606 58.200 0.082 0.000 1.074 188 S CB 0.846 64.106 63.200 0.100 0.000 0.963 188 S HN 1.465 nan 8.310 nan 0.000 0.501 189 V N 4.286 124.247 119.914 0.079 0.000 3.129 189 V HA 0.408 4.530 4.120 0.004 0.000 0.259 189 V C 0.468 176.568 176.094 0.011 0.000 1.116 189 V CA 0.687 63.041 62.300 0.089 0.000 1.127 189 V CB -0.809 31.056 31.823 0.069 0.000 0.742 189 V HN 0.752 nan 8.190 nan 0.000 0.474 190 I N -0.178 120.358 120.570 -0.057 0.000 2.619 190 I HA 0.538 4.710 4.170 0.004 0.000 0.292 190 I C -0.525 175.452 176.117 -0.233 0.000 1.100 190 I CA -0.209 60.970 61.300 -0.201 0.000 1.043 190 I CB 2.373 40.159 38.000 -0.358 0.000 1.239 190 I HN 0.003 nan 8.210 nan 0.000 0.420 191 T N 4.273 118.660 114.554 -0.279 0.000 2.893 191 T HA 0.620 4.973 4.350 0.004 0.000 0.291 191 T C -1.402 173.106 174.700 -0.318 0.000 1.028 191 T CA -0.298 61.694 62.100 -0.181 0.000 0.995 191 T CB 0.793 69.641 68.868 -0.033 0.000 1.051 191 T HN 0.266 nan 8.240 nan 0.000 0.470 192 Y N 1.469 121.773 120.300 0.007 0.000 2.360 192 Y HA 0.614 5.167 4.550 0.004 0.000 0.337 192 Y C 0.421 176.326 175.900 0.008 0.000 1.039 192 Y CA -0.641 57.468 58.100 0.015 0.000 1.109 192 Y CB 1.270 39.745 38.460 0.026 0.000 1.201 192 Y HN 0.608 nan 8.280 nan 0.000 0.458 193 C N 1.448 120.835 119.300 0.146 0.000 2.712 193 C HA 0.613 5.076 4.460 0.004 0.000 0.308 193 C C -0.208 174.828 174.990 0.077 0.000 1.201 193 C CA -1.317 57.745 59.018 0.074 0.000 1.554 193 C CB 1.411 29.175 27.740 0.041 0.000 2.117 193 C HN 0.925 nan 8.230 nan 0.000 0.480 194 S N 1.641 117.346 115.700 0.009 0.000 2.565 194 S HA 0.327 4.799 4.470 0.004 0.000 0.276 194 S C 0.781 175.438 174.600 0.096 0.000 1.326 194 S CA -0.510 57.712 58.200 0.037 0.000 1.045 194 S CB 0.594 63.666 63.200 -0.212 0.000 0.918 194 S HN 0.667 nan 8.310 nan 0.000 0.505 195 L N 1.450 122.771 121.223 0.162 0.000 1.956 195 L HA -0.111 4.231 4.340 0.004 0.000 0.216 195 L C 2.206 179.128 176.870 0.087 0.000 1.073 195 L CA 2.067 56.970 54.840 0.104 0.000 0.762 195 L CB -0.747 41.369 42.059 0.094 0.000 0.889 195 L HN 0.856 nan 8.230 nan 0.000 0.433 196 E N -0.413 119.860 120.200 0.122 0.000 2.176 196 E HA 0.081 4.434 4.350 0.004 0.000 0.194 196 E C 0.476 177.123 176.600 0.078 0.000 0.947 196 E CA 0.401 56.855 56.400 0.091 0.000 0.960 196 E CB 0.010 29.767 29.700 0.094 0.000 1.002 196 E HN 0.531 nan 8.360 nan 0.000 0.479 197 K N 0.117 120.590 120.400 0.122 0.000 2.221 197 K HA 0.670 4.993 4.320 0.004 0.000 0.243 197 K C -0.678 175.939 176.600 0.028 0.000 0.968 197 K CA -0.736 55.601 56.287 0.082 0.000 0.846 197 K CB 2.009 34.570 32.500 0.102 0.000 1.141 197 K HN -0.032 nan 8.250 nan 0.000 0.434 198 A N 2.663 125.446 122.820 -0.060 0.000 2.437 198 A HA 0.313 4.636 4.320 0.004 0.000 0.303 198 A C 0.052 177.546 177.584 -0.150 0.000 1.324 198 A CA -0.872 51.032 52.037 -0.221 0.000 0.983 198 A CB -1.010 17.906 19.000 -0.139 0.000 1.142 198 A HN 0.774 nan 8.150 nan 0.000 0.541 199 F N 1.012 120.975 119.950 0.020 0.000 2.797 199 F HA 0.577 5.106 4.527 0.004 0.000 0.302 199 F C 0.724 176.533 175.800 0.015 0.000 1.130 199 F CA -0.226 57.783 58.000 0.015 0.000 1.387 199 F CB -0.244 38.766 39.000 0.015 0.000 1.107 199 F HN 0.504 nan 8.300 nan 0.000 0.577 200 A N -0.019 122.743 122.820 -0.096 0.000 2.539 200 A HA 0.715 5.038 4.320 0.004 0.000 0.296 200 A C -2.873 174.672 177.584 -0.065 0.000 1.073 200 A CA -2.064 49.965 52.037 -0.013 0.000 0.700 200 A CB 0.661 19.679 19.000 0.030 0.000 1.296 200 A HN -0.089 nan 8.150 nan 0.000 0.405 201 P HA 0.324 nan 4.420 nan 0.000 0.265 201 P C 1.098 178.375 177.300 -0.038 0.000 1.193 201 P CA 2.099 65.179 63.100 -0.033 0.000 0.765 201 P CB 0.705 32.393 31.700 -0.020 0.000 0.823 202 G N 1.532 110.306 108.800 -0.044 0.000 2.268 202 G HA2 -0.247 3.716 3.960 0.004 0.000 0.240 202 G HA3 -0.247 3.716 3.960 0.004 0.000 0.240 202 G C 0.187 175.059 174.900 -0.045 0.000 1.010 202 G CA -0.325 44.757 45.100 -0.031 0.000 0.618 202 G HN 0.579 nan 8.290 nan 0.000 0.516 203 Q N 0.039 119.783 119.800 -0.095 0.000 2.421 203 Q HA 0.602 4.945 4.340 0.004 0.000 0.255 203 Q C 0.074 176.016 176.000 -0.096 0.000 1.013 203 Q CA 0.373 56.096 55.803 -0.132 0.000 0.895 203 Q CB 1.058 29.613 28.738 -0.306 0.000 1.271 203 Q HN 0.522 nan 8.270 nan 0.000 0.460 204 I N 2.729 123.258 120.570 -0.068 0.000 2.466 204 I HA 0.298 4.471 4.170 0.004 0.000 0.289 204 I C -2.377 173.723 176.117 -0.029 0.000 1.026 204 I CA -2.698 58.581 61.300 -0.036 0.000 1.078 204 I CB 2.022 40.018 38.000 -0.007 0.000 1.249 204 I HN 0.305 nan 8.210 nan 0.000 0.429 205 P HA -0.028 nan 4.420 nan 0.000 0.266 205 P C 0.640 177.946 177.300 0.010 0.000 1.195 205 P CA -0.213 62.885 63.100 -0.003 0.000 0.768 205 P CB 0.693 32.395 31.700 0.004 0.000 0.838 206 L N 4.458 125.693 121.223 0.019 0.000 1.997 206 L HA -0.243 4.100 4.340 0.004 0.000 0.216 206 L C 1.957 178.837 176.870 0.016 0.000 1.074 206 L CA 2.061 56.913 54.840 0.020 0.000 0.763 206 L CB -1.192 40.882 42.059 0.024 0.000 0.890 206 L HN 0.431 nan 8.230 nan 0.000 0.434 207 E N -0.767 119.442 120.200 0.015 0.000 2.118 207 E HA -0.265 4.087 4.350 0.004 0.000 0.195 207 E C 2.091 178.699 176.600 0.014 0.000 0.992 207 E CA 1.590 57.997 56.400 0.012 0.000 0.804 207 E CB -0.052 29.655 29.700 0.011 0.000 0.741 207 E HN 0.645 nan 8.360 nan 0.000 0.458 208 E N -0.188 120.021 120.200 0.015 0.000 2.072 208 E HA -0.207 4.145 4.350 0.004 0.000 0.191 208 E C 1.921 178.537 176.600 0.026 0.000 0.985 208 E CA 1.089 57.501 56.400 0.019 0.000 0.801 208 E CB -0.028 29.681 29.700 0.016 0.000 0.750 208 E HN 0.139 nan 8.360 nan 0.000 0.452 209 M N 0.288 119.902 119.600 0.024 0.000 2.175 209 M HA -0.106 4.376 4.480 0.004 0.000 0.264 209 M C 1.990 178.308 176.300 0.030 0.000 1.063 209 M CA 1.149 56.467 55.300 0.030 0.000 1.119 209 M CB 0.042 32.656 32.600 0.023 0.000 1.377 209 M HN -0.065 nan 8.290 nan 0.000 0.415 210 V N 0.191 120.117 119.914 0.020 0.000 2.392 210 V HA -0.241 3.881 4.120 0.004 0.000 0.249 210 V C 2.387 178.492 176.094 0.018 0.000 1.059 210 V CA 2.154 64.463 62.300 0.016 0.000 1.051 210 V CB -0.881 30.948 31.823 0.010 0.000 0.658 210 V HN 0.507 nan 8.190 nan 0.000 0.455 211 E N 0.380 120.591 120.200 0.018 0.000 2.072 211 E HA -0.132 4.220 4.350 0.004 0.000 0.190 211 E C 2.043 178.658 176.600 0.026 0.000 0.982 211 E CA 1.289 57.697 56.400 0.013 0.000 0.803 211 E CB -0.390 29.315 29.700 0.009 0.000 0.755 211 E HN 0.543 nan 8.360 nan 0.000 0.453 212 L N 0.168 121.428 121.223 0.061 0.000 2.079 212 L HA -0.144 4.198 4.340 0.004 0.000 0.210 212 L C 2.816 179.766 176.870 0.134 0.000 1.081 212 L CA 1.574 56.499 54.840 0.141 0.000 0.752 212 L CB -0.445 41.693 42.059 0.133 0.000 0.896 212 L HN 0.139 nan 8.230 nan 0.000 0.433 213 R N 1.076 121.623 120.500 0.079 0.000 2.073 213 R HA -0.245 4.097 4.340 0.004 0.000 0.234 213 R C 2.385 178.718 176.300 0.055 0.000 1.134 213 R CA 2.050 58.205 56.100 0.091 0.000 0.952 213 R CB -0.099 30.243 30.300 0.071 0.000 0.850 213 R HN 0.258 nan 8.270 nan 0.000 0.433 214 K N 0.834 121.246 120.400 0.021 0.000 2.026 214 K HA -0.205 4.118 4.320 0.004 0.000 0.208 214 K C 2.094 178.661 176.600 -0.055 0.000 1.048 214 K CA 1.958 58.242 56.287 -0.005 0.000 0.929 214 K CB -0.171 32.321 32.500 -0.013 0.000 0.713 214 K HN 0.067 nan 8.250 nan 0.000 0.439 215 K N -0.708 119.627 120.400 -0.107 0.000 2.026 215 K HA -0.133 4.189 4.320 0.004 0.000 0.208 215 K C 1.737 178.092 176.600 -0.408 0.000 1.048 215 K CA 1.790 57.911 56.287 -0.276 0.000 0.929 215 K CB -0.149 32.121 32.500 -0.383 0.000 0.713 215 K HN 0.197 nan 8.250 nan 0.000 0.439 216 F N -0.920 118.870 119.950 -0.267 0.000 2.387 216 F HA 0.032 4.561 4.527 0.005 0.000 0.294 216 F C 0.503 176.045 175.800 -0.430 0.000 1.093 216 F CA 0.299 58.026 58.000 -0.455 0.000 1.420 216 F CB 0.330 38.845 39.000 -0.807 0.000 1.086 216 F HN -0.036 nan 8.300 nan 0.000 0.531 217 Y N -0.051 120.344 120.300 0.159 0.000 2.602 217 Y HA 0.353 4.905 4.550 0.004 0.000 0.373 217 Y C 1.505 177.427 175.900 0.037 0.000 0.960 217 Y CA -1.266 56.889 58.100 0.091 0.000 1.281 217 Y CB -0.503 37.947 38.460 -0.016 0.000 1.308 217 Y HN -0.080 nan 8.280 nan 0.000 0.595 218 R N 0.314 120.899 120.500 0.141 0.000 2.066 218 R HA -0.003 4.340 4.340 0.004 0.000 0.232 218 R C 0.353 176.713 176.300 0.101 0.000 1.131 218 R CA 0.889 57.039 56.100 0.083 0.000 0.955 218 R CB 0.050 30.373 30.300 0.038 0.000 0.851 218 R HN 0.406 nan 8.270 nan 0.000 0.432 219 L N 0.000 121.300 121.223 0.129 0.000 2.949 219 L HA 0.000 4.343 4.340 0.004 0.000 0.249 219 L CA 0.000 54.911 54.840 0.119 0.000 0.813 219 L CB 0.000 42.123 42.059 0.106 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502