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 2fak_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.392 175.510 -0.197 0.000 1.280 2 N CA 0.000 52.705 53.050 -0.574 0.000 0.885 2 N CB 0.000 38.199 38.487 -0.480 0.000 1.341 5 R N 1.181 121.422 120.500 -0.432 0.000 2.311 5 R HA -0.377 3.963 4.340 0.000 0.000 0.255 5 R C 1.634 177.700 176.300 -0.391 0.000 1.101 5 R CA 2.910 58.580 56.100 -0.716 0.000 0.948 5 R CB -1.129 28.743 30.300 -0.715 0.000 0.943 5 R HN 0.634 nan 8.270 nan 0.000 0.448 6 N N 0.116 118.697 118.700 -0.198 0.000 2.132 6 N HA -0.200 4.540 4.740 0.000 0.000 0.191 6 N C 0.961 176.358 175.510 -0.187 0.000 1.015 6 N CA 2.364 55.330 53.050 -0.140 0.000 0.864 6 N CB -0.306 38.136 38.487 -0.075 0.000 1.006 6 N HN 0.455 nan 8.380 nan 0.000 0.430 7 N N -1.946 116.570 118.700 -0.307 0.000 2.461 7 N HA -0.018 4.722 4.740 0.000 0.000 0.188 7 N C -0.104 174.974 175.510 -0.720 0.000 1.134 7 N CA 0.203 52.937 53.050 -0.528 0.000 0.878 7 N CB 0.205 38.267 38.487 -0.708 0.000 0.972 7 N HN 0.396 nan 8.380 nan 0.000 0.456 8 Y N -0.722 119.505 120.300 -0.121 0.000 2.588 8 Y HA 0.151 4.701 4.550 0.000 0.000 0.247 8 Y C 0.333 176.247 175.900 0.022 0.000 1.157 8 Y CA -0.503 57.572 58.100 -0.041 0.000 1.215 8 Y CB 0.368 38.812 38.460 -0.026 0.000 1.245 8 Y HN 0.046 nan 8.280 nan 0.000 0.534 9 D N -1.680 118.734 120.400 0.023 0.000 2.501 9 D HA 0.144 4.784 4.640 0.000 0.000 0.224 9 D C 1.727 178.028 176.300 0.001 0.000 1.202 9 D CA 0.194 54.190 54.000 -0.006 0.000 0.829 9 D CB -0.200 40.520 40.800 -0.135 0.000 1.023 9 D HN 0.228 nan 8.370 nan 0.000 0.499 10 G N 0.508 109.309 108.800 0.001 0.000 2.509 10 G HA2 0.097 4.057 3.960 0.000 0.000 0.218 10 G HA3 0.097 4.057 3.960 0.000 0.000 0.218 10 G C -0.104 174.807 174.900 0.018 0.000 1.124 10 G CA 0.835 45.941 45.100 0.009 0.000 0.776 10 G HN 0.548 nan 8.290 nan 0.000 0.547 11 D N -4.229 116.177 120.400 0.010 0.000 2.764 11 D HA 0.161 4.801 4.640 0.000 0.000 0.293 11 D C 0.425 176.706 176.300 -0.032 0.000 1.287 11 D CA -0.171 53.829 54.000 -0.000 0.000 0.768 11 D CB -0.093 40.737 40.800 0.050 0.000 1.288 11 D HN -0.138 nan 8.370 nan 0.000 0.426 12 T N -1.215 113.307 114.554 -0.052 0.000 3.118 12 T HA 0.026 4.376 4.350 0.000 0.000 0.260 12 T C 1.393 176.018 174.700 -0.125 0.000 1.139 12 T CA 0.319 62.358 62.100 -0.101 0.000 1.085 12 T CB 0.003 68.811 68.868 -0.099 0.000 0.934 12 T HN 0.263 nan 8.240 nan 0.000 0.518 13 V N 1.998 121.880 119.914 -0.053 0.000 3.646 13 V HA 0.172 4.292 4.120 0.000 0.000 0.277 13 V C 0.143 176.182 176.094 -0.092 0.000 1.274 13 V CA 0.629 62.892 62.300 -0.062 0.000 1.164 13 V CB -0.668 31.182 31.823 0.046 0.000 0.926 13 V HN 0.420 nan 8.190 nan 0.000 0.442 14 T N 0.761 115.254 114.554 -0.101 0.000 2.792 14 T HA 0.476 4.826 4.350 0.000 0.000 0.280 14 T C -0.802 173.853 174.700 -0.075 0.000 0.990 14 T CA -0.173 61.911 62.100 -0.027 0.000 0.960 14 T CB 1.205 70.118 68.868 0.076 0.000 0.939 14 T HN 0.042 nan 8.240 nan 0.000 0.439 15 F N 2.595 122.556 119.950 0.018 0.000 2.379 15 F HA 0.492 5.019 4.527 0.000 0.000 0.332 15 F C 1.284 177.032 175.800 -0.087 0.000 1.096 15 F CA -0.635 57.333 58.000 -0.053 0.000 1.105 15 F CB 1.211 40.175 39.000 -0.060 0.000 1.189 15 F HN 0.556 nan 8.300 nan 0.000 0.515 16 S N 2.682 118.407 115.700 0.042 0.000 2.652 16 S HA 0.400 4.870 4.470 0.000 0.000 0.270 16 S C -2.123 172.298 174.600 -0.298 0.000 1.243 16 S CA -1.268 56.743 58.200 -0.315 0.000 0.999 16 S CB 1.358 64.439 63.200 -0.198 0.000 0.973 16 S HN 0.377 nan 8.310 nan 0.000 0.544 17 P HA -0.002 nan 4.420 nan 0.000 0.238 17 P C 0.579 177.864 177.300 -0.025 0.000 1.175 17 P CA 0.704 63.710 63.100 -0.156 0.000 0.757 17 P CB -0.415 31.262 31.700 -0.038 0.000 0.839 18 I N -5.169 115.406 120.570 0.008 0.000 4.488 18 I HA -0.260 3.910 4.170 0.000 0.000 0.054 18 I C 1.580 177.702 176.117 0.009 0.000 0.609 18 I CA 1.322 62.623 61.300 0.002 0.000 1.027 18 I CB -2.666 35.332 38.000 -0.002 0.000 0.922 18 I HN 0.263 nan 8.210 nan 0.000 0.162 19 G N 3.458 112.210 108.800 -0.080 0.000 2.352 19 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 19 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 19 G C 0.500 175.423 174.900 0.037 0.000 0.991 19 G CA 1.468 46.495 45.100 -0.121 0.000 0.796 19 G HN 0.704 nan 8.290 nan 0.000 0.511 20 R N -1.267 119.208 120.500 -0.042 0.000 2.643 20 R HA 0.730 5.070 4.340 0.000 0.000 0.272 20 R C 0.023 176.142 176.300 -0.302 0.000 0.995 20 R CA -0.894 55.066 56.100 -0.234 0.000 1.032 20 R CB 1.159 31.127 30.300 -0.554 0.000 1.126 20 R HN 0.138 nan 8.270 nan 0.000 0.505 21 L N 2.990 123.988 121.223 -0.375 0.000 2.408 21 L HA 0.273 4.613 4.340 0.000 0.000 0.257 21 L C 0.195 176.828 176.870 -0.394 0.000 1.053 21 L CA -0.360 54.267 54.840 -0.354 0.000 0.922 21 L CB 0.585 42.474 42.059 -0.284 0.000 1.261 21 L HN 0.645 nan 8.230 nan 0.000 0.458 22 F N 0.201 119.995 119.950 -0.261 0.000 2.065 22 F HA -0.253 4.274 4.527 0.000 0.000 0.298 22 F C 2.523 177.887 175.800 -0.727 0.000 1.112 22 F CA 1.381 59.071 58.000 -0.518 0.000 1.212 22 F CB -0.215 38.414 39.000 -0.619 0.000 0.975 22 F HN 0.518 nan 8.300 nan 0.000 0.476 23 Q N 0.276 119.872 119.800 -0.339 0.000 2.152 23 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 23 Q C 2.554 178.489 176.000 -0.108 0.000 0.985 23 Q CA 1.529 57.197 55.803 -0.224 0.000 0.863 23 Q CB -0.921 27.750 28.738 -0.112 0.000 0.904 23 Q HN 0.335 nan 8.270 nan 0.000 0.422 24 V N 0.746 120.587 119.914 -0.123 0.000 2.379 24 V HA -0.210 3.910 4.120 0.000 0.000 0.245 24 V C 2.092 178.175 176.094 -0.019 0.000 1.044 24 V CA 1.727 63.987 62.300 -0.066 0.000 1.036 24 V CB -0.444 31.323 31.823 -0.095 0.000 0.664 24 V HN 0.370 nan 8.190 nan 0.000 0.453 25 E N -0.751 119.426 120.200 -0.037 0.000 2.106 25 E HA -0.198 4.152 4.350 0.000 0.000 0.192 25 E C 2.219 178.965 176.600 0.243 0.000 0.984 25 E CA 1.309 57.752 56.400 0.072 0.000 0.806 25 E CB -0.146 29.597 29.700 0.073 0.000 0.750 25 E HN 0.615 nan 8.360 nan 0.000 0.458 26 Y N 0.315 120.666 120.300 0.085 0.000 2.293 26 Y HA -0.062 4.488 4.550 0.000 0.000 0.291 26 Y C 2.328 178.252 175.900 0.041 0.000 1.137 26 Y CA 0.565 58.706 58.100 0.068 0.000 1.202 26 Y CB -1.014 37.485 38.460 0.065 0.000 0.990 26 Y HN 0.032 nan 8.280 nan 0.000 0.537 27 A N -0.183 122.751 122.820 0.190 0.000 1.898 27 A HA -0.133 4.187 4.320 0.000 0.000 0.216 27 A C 2.166 179.804 177.584 0.090 0.000 1.181 27 A CA 1.244 53.348 52.037 0.112 0.000 0.620 27 A CB -0.970 18.073 19.000 0.072 0.000 0.819 27 A HN 0.301 nan 8.150 nan 0.000 0.442 28 L N -0.218 121.051 121.223 0.078 0.000 2.261 28 L HA -0.125 4.215 4.340 0.000 0.000 0.216 28 L C 2.245 179.154 176.870 0.065 0.000 1.114 28 L CA 2.023 56.894 54.840 0.051 0.000 0.777 28 L CB -0.729 41.352 42.059 0.036 0.000 0.910 28 L HN 0.498 nan 8.230 nan 0.000 0.440 29 E N -0.510 119.745 120.200 0.092 0.000 2.208 29 E HA -0.082 4.268 4.350 0.000 0.000 0.193 29 E C 2.222 178.854 176.600 0.052 0.000 0.988 29 E CA 1.012 57.456 56.400 0.073 0.000 0.828 29 E CB -0.074 29.672 29.700 0.077 0.000 0.763 29 E HN 0.377 nan 8.360 nan 0.000 0.478 30 A N 0.257 123.112 122.820 0.059 0.000 2.067 30 A HA -0.087 4.233 4.320 0.000 0.000 0.219 30 A C 2.156 179.769 177.584 0.049 0.000 1.158 30 A CA 1.006 53.072 52.037 0.049 0.000 0.661 30 A CB -0.530 18.504 19.000 0.056 0.000 0.801 30 A HN 0.328 nan 8.150 nan 0.000 0.452 31 I N -1.011 119.590 120.570 0.052 0.000 2.233 31 I HA -0.211 3.959 4.170 0.000 0.000 0.243 31 I C 2.386 178.529 176.117 0.043 0.000 1.093 31 I CA 1.418 62.748 61.300 0.050 0.000 1.380 31 I CB -0.240 37.786 38.000 0.044 0.000 1.067 31 I HN 0.120 nan 8.210 nan 0.000 0.413 32 K N 0.716 121.139 120.400 0.039 0.000 2.103 32 K HA -0.249 4.071 4.320 0.000 0.000 0.207 32 K C 2.039 178.658 176.600 0.031 0.000 1.048 32 K CA 1.255 57.562 56.287 0.035 0.000 0.930 32 K CB -0.322 32.198 32.500 0.034 0.000 0.716 32 K HN 0.304 nan 8.250 nan 0.000 0.444 33 Q N -0.068 119.750 119.800 0.029 0.000 2.436 33 Q HA -0.005 4.335 4.340 0.000 0.000 0.209 33 Q C 0.319 176.335 176.000 0.027 0.000 0.965 33 Q CA 0.395 56.213 55.803 0.024 0.000 0.910 33 Q CB 0.064 28.813 28.738 0.019 0.000 0.980 33 Q HN 0.268 nan 8.270 nan 0.000 0.491 34 G N 0.316 109.137 108.800 0.034 0.000 2.476 34 G HA2 0.221 4.181 3.960 0.000 0.000 0.269 34 G HA3 0.221 4.181 3.960 0.000 0.000 0.269 34 G C -0.840 174.083 174.900 0.039 0.000 1.195 34 G CA -0.417 44.706 45.100 0.038 0.000 0.843 34 G HN 0.184 nan 8.290 nan 0.000 0.545 35 S N -0.455 115.269 115.700 0.041 0.000 2.563 35 S HA 0.061 4.531 4.470 0.000 0.000 0.284 35 S C 0.702 175.329 174.600 0.045 0.000 1.331 35 S CA -0.500 57.726 58.200 0.044 0.000 1.047 35 S CB 0.809 64.041 63.200 0.054 0.000 0.859 35 S HN 0.789 nan 8.310 nan 0.000 0.514 36 V N 4.118 124.057 119.914 0.041 0.000 2.843 36 V HA 0.532 4.652 4.120 0.000 0.000 0.305 36 V C 0.407 176.525 176.094 0.040 0.000 1.065 36 V CA 0.720 63.043 62.300 0.038 0.000 1.116 36 V CB 1.383 33.225 31.823 0.031 0.000 0.968 36 V HN 1.035 nan 8.190 nan 0.000 0.487 37 T N 4.491 119.070 114.554 0.041 0.000 2.956 37 T HA 0.637 4.987 4.350 0.000 0.000 0.312 37 T C -1.404 173.323 174.700 0.044 0.000 1.151 37 T CA -0.370 61.755 62.100 0.042 0.000 1.024 37 T CB 1.421 70.320 68.868 0.051 0.000 1.140 37 T HN 0.645 nan 8.240 nan 0.000 0.473 38 V N 2.219 122.157 119.914 0.040 0.000 3.001 38 V HA 0.985 5.105 4.120 0.000 0.000 0.314 38 V C 0.506 176.632 176.094 0.053 0.000 1.099 38 V CA -0.602 61.728 62.300 0.049 0.000 0.989 38 V CB 2.193 34.043 31.823 0.044 0.000 1.040 38 V HN 1.173 nan 8.190 nan 0.000 0.434 39 G N 2.373 111.214 108.800 0.068 0.000 2.719 39 G HA2 0.794 4.754 3.960 0.000 0.000 0.298 39 G HA3 0.794 4.754 3.960 0.000 0.000 0.298 39 G C -1.535 173.418 174.900 0.088 0.000 1.411 39 G CA -0.536 44.608 45.100 0.073 0.000 0.991 39 G HN 1.081 nan 8.290 nan 0.000 0.509 40 L N -0.399 120.878 121.223 0.091 0.000 2.622 40 L HA 0.990 5.330 4.340 0.000 0.000 0.258 40 L C -1.045 175.891 176.870 0.110 0.000 0.996 40 L CA -1.514 53.391 54.840 0.108 0.000 0.858 40 L CB 2.573 44.696 42.059 0.106 0.000 1.449 40 L HN 0.835 nan 8.230 nan 0.000 0.411 41 R N 0.263 120.842 120.500 0.131 0.000 2.626 41 R HA 0.713 5.053 4.340 0.000 0.000 0.274 41 R C -0.721 175.662 176.300 0.138 0.000 1.031 41 R CA -0.087 56.093 56.100 0.134 0.000 0.898 41 R CB 1.911 32.289 30.300 0.130 0.000 1.222 41 R HN 0.934 nan 8.270 nan 0.000 0.455 42 S N 1.353 117.129 115.700 0.127 0.000 2.389 42 S HA 0.238 4.708 4.470 0.000 0.000 0.230 42 S C 0.365 175.039 174.600 0.123 0.000 1.197 42 S CA -0.508 57.757 58.200 0.108 0.000 1.092 42 S CB 0.112 63.370 63.200 0.096 0.000 1.050 42 S HN 0.750 nan 8.310 nan 0.000 0.466 43 N N 0.605 119.375 118.700 0.118 0.000 2.184 43 N HA 0.169 4.909 4.740 0.000 0.000 0.206 43 N C 0.787 176.391 175.510 0.156 0.000 1.151 43 N CA 0.953 54.073 53.050 0.116 0.000 0.878 43 N CB 0.840 39.380 38.487 0.090 0.000 1.014 43 N HN 0.838 nan 8.380 nan 0.000 0.512 44 T N -3.355 111.297 114.554 0.163 0.000 2.964 44 T HA 0.220 4.570 4.350 0.000 0.000 0.250 44 T C 0.243 174.842 174.700 -0.168 0.000 0.982 44 T CA 0.310 62.455 62.100 0.075 0.000 0.959 44 T CB 0.493 69.466 68.868 0.176 0.000 1.141 44 T HN -0.027 nan 8.240 nan 0.000 0.494 45 H N 0.583 119.653 119.070 -0.000 0.000 2.946 45 H HA 0.851 5.407 4.556 0.000 0.000 0.365 45 H C -0.934 174.426 175.328 0.053 0.000 1.197 45 H CA -0.553 55.492 56.048 -0.004 0.000 1.131 45 H CB 1.943 31.691 29.762 -0.024 0.000 1.849 45 H HN 0.446 nan 8.280 nan 0.000 0.555 46 A N 1.325 124.249 122.820 0.174 0.000 2.374 46 A HA 0.674 4.994 4.320 0.000 0.000 0.305 46 A C -1.313 176.328 177.584 0.096 0.000 1.053 46 A CA -0.601 51.518 52.037 0.137 0.000 0.726 46 A CB 0.996 20.086 19.000 0.150 0.000 1.229 46 A HN 0.391 nan 8.150 nan 0.000 0.431 47 V N 2.952 122.909 119.914 0.070 0.000 2.604 47 V HA 0.499 4.619 4.120 0.000 0.000 0.305 47 V C -0.489 175.616 176.094 0.019 0.000 1.043 47 V CA -0.429 61.882 62.300 0.018 0.000 0.888 47 V CB 1.756 33.579 31.823 0.000 0.000 0.995 47 V HN 0.786 nan 8.190 nan 0.000 0.429 48 L N 4.703 125.917 121.223 -0.016 0.000 2.319 48 L HA 0.617 4.957 4.340 0.000 0.000 0.281 48 L C -0.988 175.869 176.870 -0.023 0.000 1.005 48 L CA -0.628 54.217 54.840 0.008 0.000 0.828 48 L CB 1.936 44.021 42.059 0.043 0.000 1.227 48 L HN 0.398 nan 8.230 nan 0.000 0.415 49 V N 3.048 122.956 119.914 -0.009 0.000 2.378 49 V HA 0.719 4.839 4.120 0.000 0.000 0.288 49 V C 0.051 176.145 176.094 -0.001 0.000 1.016 49 V CA -0.470 61.815 62.300 -0.026 0.000 0.840 49 V CB 1.436 33.237 31.823 -0.037 0.000 0.994 49 V HN 0.799 nan 8.190 nan 0.000 0.431 50 A N 4.787 127.609 122.820 0.003 0.000 2.371 50 A HA 0.834 5.154 4.320 0.000 0.000 0.311 50 A C -1.063 176.534 177.584 0.022 0.000 1.068 50 A CA -0.670 51.380 52.037 0.022 0.000 0.744 50 A CB 1.540 20.562 19.000 0.037 0.000 1.239 50 A HN 0.829 nan 8.150 nan 0.000 0.435 51 L N 2.632 123.873 121.223 0.031 0.000 2.295 51 L HA 0.321 4.661 4.340 0.000 0.000 0.288 51 L C 0.168 177.082 176.870 0.074 0.000 1.079 51 L CA 0.101 54.965 54.840 0.039 0.000 0.830 51 L CB -0.151 41.931 42.059 0.038 0.000 1.200 51 L HN 0.612 nan 8.230 nan 0.000 0.438 52 K N 5.274 125.729 120.400 0.092 0.000 2.350 52 K HA 0.245 4.565 4.320 0.000 0.000 0.279 52 K C -0.194 176.576 176.600 0.285 0.000 1.027 52 K CA -0.310 56.075 56.287 0.164 0.000 0.969 52 K CB 0.934 33.542 32.500 0.179 0.000 0.954 52 K HN 0.557 nan 8.250 nan 0.000 0.474 53 R N 2.640 123.260 120.500 0.200 0.000 2.589 53 R HA 0.147 4.487 4.340 0.000 0.000 0.293 53 R C -0.665 175.584 176.300 -0.084 0.000 0.963 53 R CA -0.692 55.480 56.100 0.120 0.000 0.905 53 R CB 0.863 31.193 30.300 0.051 0.000 1.144 53 R HN 0.844 nan 8.270 nan 0.000 0.459 54 N N 2.833 121.309 118.700 -0.373 0.000 2.430 54 N HA 0.233 4.973 4.740 0.000 0.000 0.298 54 N C -0.227 175.108 175.510 -0.292 0.000 1.130 54 N CA -0.438 52.247 53.050 -0.609 0.000 0.894 54 N CB 2.028 39.686 38.487 -1.381 0.000 1.209 54 N HN 0.565 nan 8.380 nan 0.000 0.503 55 A N 1.344 124.032 122.820 -0.220 0.000 1.850 55 A HA 0.082 4.402 4.320 0.000 0.000 0.212 55 A C 0.103 177.619 177.584 -0.114 0.000 1.208 55 A CA 1.249 53.211 52.037 -0.125 0.000 0.609 55 A CB -0.454 18.494 19.000 -0.088 0.000 0.860 55 A HN 0.805 nan 8.150 nan 0.000 0.448 56 D N -3.165 117.161 120.400 -0.124 0.000 2.727 56 D HA 0.514 5.154 4.640 0.000 0.000 0.264 56 D C -0.090 176.150 176.300 -0.100 0.000 1.101 56 D CA -0.476 53.472 54.000 -0.086 0.000 1.122 56 D CB 0.891 41.659 40.800 -0.053 0.000 1.390 56 D HN -0.016 nan 8.370 nan 0.000 0.606 57 E N -0.455 119.717 120.200 -0.046 0.000 2.479 57 E HA 0.199 4.549 4.350 0.000 0.000 0.193 57 E C 0.360 176.962 176.600 0.003 0.000 1.049 57 E CA 0.275 56.668 56.400 -0.012 0.000 0.870 57 E CB 0.262 29.971 29.700 0.014 0.000 0.944 57 E HN 0.189 nan 8.360 nan 0.000 0.492 58 L N -0.781 120.432 121.223 -0.016 0.000 2.731 58 L HA 0.230 4.570 4.340 0.000 0.000 0.240 58 L C 0.819 177.681 176.870 -0.013 0.000 1.120 58 L CA 0.020 54.857 54.840 -0.004 0.000 0.913 58 L CB 0.220 42.276 42.059 -0.005 0.000 1.213 58 L HN -0.052 nan 8.230 nan 0.000 0.515 59 S N -1.079 114.591 115.700 -0.050 0.000 2.713 59 S HA 0.647 5.117 4.470 0.000 0.000 0.283 59 S C 0.478 175.032 174.600 -0.077 0.000 1.161 59 S CA -0.153 58.006 58.200 -0.068 0.000 0.999 59 S CB 1.484 64.620 63.200 -0.107 0.000 1.039 59 S HN 0.220 nan 8.310 nan 0.000 0.548 64 Q N 4.028 123.883 119.800 0.090 0.000 2.859 64 Q HA -0.100 4.240 4.340 0.000 0.000 0.364 64 Q C 0.218 176.268 176.000 0.084 0.000 1.067 64 Q CA 0.530 56.374 55.803 0.069 0.000 1.162 64 Q CB 0.606 29.367 28.738 0.039 0.000 1.023 64 Q HN 0.599 nan 8.270 nan 0.000 0.415 65 K N 3.904 124.346 120.400 0.070 0.000 2.451 65 K HA -0.022 4.298 4.320 0.000 0.000 0.280 65 K C -0.365 176.270 176.600 0.059 0.000 1.020 65 K CA 0.332 56.658 56.287 0.065 0.000 1.008 65 K CB 0.742 33.274 32.500 0.054 0.000 0.917 65 K HN 0.542 nan 8.250 nan 0.000 0.478 66 K N 3.377 123.813 120.400 0.060 0.000 2.447 66 K HA 0.260 4.580 4.320 0.000 0.000 0.205 66 K C -0.269 176.368 176.600 0.062 0.000 1.059 66 K CA -0.191 56.131 56.287 0.058 0.000 1.065 66 K CB 0.453 32.989 32.500 0.060 0.000 0.885 66 K HN 0.589 nan 8.250 nan 0.000 0.545 67 I N 2.144 122.754 120.570 0.068 0.000 2.436 67 I HA 0.420 4.590 4.170 0.000 0.000 0.289 67 I C -0.557 175.621 176.117 0.101 0.000 1.010 67 I CA -0.920 60.440 61.300 0.099 0.000 1.098 67 I CB 1.689 39.755 38.000 0.111 0.000 1.266 67 I HN -0.149 nan 8.210 nan 0.000 0.434 68 I N 5.566 126.184 120.570 0.079 0.000 2.608 68 I HA 0.378 4.548 4.170 0.000 0.000 0.295 68 I C -0.347 175.684 176.117 -0.143 0.000 1.049 68 I CA -0.829 60.472 61.300 0.001 0.000 1.063 68 I CB 2.324 40.299 38.000 -0.041 0.000 1.248 68 I HN 0.478 nan 8.210 nan 0.000 0.424 69 K N 4.111 124.399 120.400 -0.188 0.000 2.211 69 K HA 0.390 4.710 4.320 0.000 0.000 0.275 69 K C -0.140 176.240 176.600 -0.367 0.000 1.024 69 K CA -0.501 55.484 56.287 -0.503 0.000 0.887 69 K CB 1.430 33.816 32.500 -0.189 0.000 1.084 69 K HN 0.826 nan 8.250 nan 0.000 0.463 70 C N 2.864 121.885 119.300 -0.464 0.000 2.611 70 C HA 0.264 4.724 4.460 0.000 0.000 0.282 70 C C 0.540 175.388 174.990 -0.237 0.000 1.321 70 C CA -0.107 58.731 59.018 -0.299 0.000 1.747 70 C CB -0.474 27.081 27.740 -0.308 0.000 2.124 70 C HN 0.896 nan 8.230 nan 0.000 0.531 71 D N -1.397 118.834 120.400 -0.282 0.000 2.851 71 D HA 0.123 4.763 4.640 0.000 0.000 0.339 71 D C 0.125 176.377 176.300 -0.080 0.000 1.347 71 D CA -0.350 53.571 54.000 -0.132 0.000 0.888 71 D CB 0.564 41.317 40.800 -0.078 0.000 1.431 71 D HN -0.213 nan 8.370 nan 0.000 0.509 72 E N -0.707 119.541 120.200 0.079 0.000 2.285 72 E HA -0.094 4.256 4.350 0.000 0.000 0.194 72 E C 0.988 177.712 176.600 0.207 0.000 0.997 72 E CA 0.962 57.443 56.400 0.136 0.000 0.845 72 E CB -0.179 29.604 29.700 0.138 0.000 0.782 72 E HN 0.550 nan 8.360 nan 0.000 0.491 73 H N -2.569 116.538 119.070 0.062 0.000 2.672 73 H HA 0.500 5.056 4.556 0.000 0.000 0.277 73 H C 0.557 175.940 175.328 0.092 0.000 1.074 73 H CA -0.299 55.816 56.048 0.112 0.000 1.173 73 H CB 0.483 30.304 29.762 0.098 0.000 1.558 73 H HN -0.129 nan 8.280 nan 0.000 0.539 74 M N 0.820 120.143 119.600 -0.461 0.000 2.531 74 M HA 0.573 5.053 4.480 0.000 0.000 0.286 74 M C -1.426 174.396 176.300 -0.797 0.000 1.232 74 M CA -0.517 54.482 55.300 -0.502 0.000 0.877 74 M CB 2.689 34.899 32.600 -0.650 0.000 1.726 74 M HN 0.472 nan 8.290 nan 0.000 0.463 75 G N 2.296 110.687 108.800 -0.680 0.000 2.576 75 G HA2 0.670 4.630 3.960 0.000 0.000 0.290 75 G HA3 0.670 4.630 3.960 0.000 0.000 0.290 75 G C -2.355 172.417 174.900 -0.214 0.000 1.442 75 G CA -0.829 43.695 45.100 -0.960 0.000 0.792 75 G HN 0.994 nan 8.290 nan 0.000 0.491 76 L N -1.524 119.637 121.223 -0.103 0.000 2.479 76 L HA 0.982 5.322 4.340 0.000 0.000 0.255 76 L C -0.436 176.476 176.870 0.070 0.000 1.026 76 L CA -0.959 53.889 54.840 0.012 0.000 0.842 76 L CB 2.160 44.188 42.059 -0.052 0.000 1.444 76 L HN 0.881 nan 8.230 nan 0.000 0.409 77 S N 1.598 117.344 115.700 0.076 0.000 2.503 77 S HA 0.818 5.288 4.470 0.000 0.000 0.301 77 S C -0.643 173.997 174.600 0.066 0.000 1.087 77 S CA -0.755 57.491 58.200 0.076 0.000 1.042 77 S CB 1.723 64.969 63.200 0.078 0.000 1.043 77 S HN 0.902 nan 8.310 nan 0.000 0.489 78 L N -0.003 121.258 121.223 0.063 0.000 2.333 78 L HA 1.064 5.404 4.340 0.000 0.000 0.269 78 L C -0.528 176.384 176.870 0.070 0.000 1.010 78 L CA -1.124 53.758 54.840 0.069 0.000 0.818 78 L CB 1.619 43.713 42.059 0.058 0.000 1.306 78 L HN 0.932 nan 8.230 nan 0.000 0.430 79 A N 1.294 124.161 122.820 0.078 0.000 2.446 79 A HA 0.909 5.229 4.320 0.000 0.000 0.282 79 A C 0.081 177.709 177.584 0.073 0.000 1.102 79 A CA 0.255 52.333 52.037 0.069 0.000 0.737 79 A CB 0.456 19.494 19.000 0.064 0.000 1.212 79 A HN 1.874 nan 8.150 nan 0.000 0.434 80 G N 0.406 109.245 108.800 0.065 0.000 2.255 80 G HA2 0.119 4.079 3.960 0.000 0.000 0.216 80 G HA3 0.119 4.079 3.960 0.000 0.000 0.216 80 G C -0.635 174.304 174.900 0.065 0.000 1.307 80 G CA -0.605 44.534 45.100 0.066 0.000 1.162 80 G HN 1.140 nan 8.290 nan 0.000 0.494 81 L N 1.911 123.178 121.223 0.073 0.000 2.742 81 L HA 0.292 4.633 4.340 0.000 0.000 0.275 81 L C 2.275 179.187 176.870 0.071 0.000 1.141 81 L CA 0.466 55.347 54.840 0.067 0.000 0.987 81 L CB 0.377 42.481 42.059 0.076 0.000 1.319 81 L HN 0.962 nan 8.230 nan 0.000 0.478 82 A N 6.034 128.887 122.820 0.054 0.000 1.892 82 A HA -0.135 4.185 4.320 0.000 0.000 0.218 82 A C -0.217 177.398 177.584 0.051 0.000 1.188 82 A CA 1.463 53.529 52.037 0.049 0.000 0.631 82 A CB -1.310 17.713 19.000 0.038 0.000 0.822 82 A HN 0.621 nan 8.150 nan 0.000 0.447 83 P HA -0.140 nan 4.420 nan 0.000 0.216 83 P C 0.444 177.788 177.300 0.074 0.000 1.150 83 P CA 1.585 64.714 63.100 0.049 0.000 0.843 83 P CB -0.120 31.604 31.700 0.039 0.000 0.787 84 D N -1.031 119.433 120.400 0.107 0.000 2.178 84 D HA -0.087 4.553 4.640 0.000 0.000 0.202 84 D C 1.977 178.350 176.300 0.122 0.000 0.974 84 D CA 1.350 55.464 54.000 0.190 0.000 0.841 84 D CB -0.803 40.161 40.800 0.272 0.000 0.953 84 D HN 0.065 nan 8.370 nan 0.000 0.478 85 A N 0.535 123.399 122.820 0.074 0.000 1.969 85 A HA -0.147 4.173 4.320 0.000 0.000 0.218 85 A C 2.135 179.717 177.584 -0.003 0.000 1.169 85 A CA 1.295 53.343 52.037 0.019 0.000 0.635 85 A CB -0.397 18.622 19.000 0.032 0.000 0.810 85 A HN 0.127 nan 8.150 nan 0.000 0.445 86 R N -0.341 120.172 120.500 0.022 0.000 2.066 86 R HA -0.078 4.262 4.340 0.000 0.000 0.232 86 R C 1.890 178.199 176.300 0.015 0.000 1.131 86 R CA 1.753 57.862 56.100 0.014 0.000 0.955 86 R CB -0.449 29.866 30.300 0.025 0.000 0.851 86 R HN 0.252 nan 8.270 nan 0.000 0.432 87 V N 1.555 121.494 119.914 0.041 0.000 2.233 87 V HA -0.283 3.837 4.120 0.000 0.000 0.247 87 V C 2.427 178.525 176.094 0.006 0.000 1.050 87 V CA 1.966 64.300 62.300 0.057 0.000 1.010 87 V CB -0.467 31.444 31.823 0.145 0.000 0.637 87 V HN 0.355 nan 8.190 nan 0.000 0.444 88 L N 0.760 121.931 121.223 -0.086 0.000 2.046 88 L HA -0.165 4.175 4.340 0.000 0.000 0.208 88 L C 2.731 179.536 176.870 -0.108 0.000 1.077 88 L CA 1.912 56.634 54.840 -0.197 0.000 0.747 88 L CB -0.776 41.035 42.059 -0.413 0.000 0.896 88 L HN 0.580 nan 8.230 nan 0.000 0.432 89 S N -0.688 114.954 115.700 -0.097 0.000 2.402 89 S HA -0.202 4.268 4.470 0.000 0.000 0.229 89 S C 1.838 176.395 174.600 -0.071 0.000 1.021 89 S CA 1.245 59.386 58.200 -0.099 0.000 0.974 89 S CB -0.563 62.586 63.200 -0.084 0.000 0.800 89 S HN 0.474 nan 8.310 nan 0.000 0.484 90 N N 0.562 119.246 118.700 -0.027 0.000 2.188 90 N HA -0.166 4.574 4.740 0.000 0.000 0.184 90 N C 1.701 177.214 175.510 0.006 0.000 1.018 90 N CA 1.425 54.469 53.050 -0.010 0.000 0.858 90 N CB -0.438 38.059 38.487 0.017 0.000 0.989 90 N HN 0.668 nan 8.380 nan 0.000 0.426 91 Y N 0.864 121.108 120.300 -0.093 0.000 2.224 91 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 91 Y C 2.276 178.113 175.900 -0.104 0.000 1.146 91 Y CA 0.926 58.969 58.100 -0.095 0.000 1.182 91 Y CB -0.247 38.141 38.460 -0.120 0.000 0.983 91 Y HN 0.026 nan 8.280 nan 0.000 0.524 92 L N 0.979 122.086 121.223 -0.193 0.000 2.093 92 L HA -0.111 4.229 4.340 0.000 0.000 0.208 92 L C 2.327 179.053 176.870 -0.241 0.000 1.085 92 L CA 1.579 56.255 54.840 -0.274 0.000 0.755 92 L CB -0.713 41.232 42.059 -0.191 0.000 0.904 92 L HN 0.132 nan 8.230 nan 0.000 0.435 93 R N -1.109 119.287 120.500 -0.174 0.000 2.096 93 R HA -0.165 4.175 4.340 0.000 0.000 0.235 93 R C 2.204 178.434 176.300 -0.116 0.000 1.127 93 R CA 1.647 57.667 56.100 -0.133 0.000 0.968 93 R CB -0.240 30.002 30.300 -0.096 0.000 0.861 93 R HN 0.564 nan 8.270 nan 0.000 0.440 94 Q N -0.184 119.527 119.800 -0.148 0.000 2.079 94 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 94 Q C 2.160 178.086 176.000 -0.123 0.000 0.974 94 Q CA 0.933 56.666 55.803 -0.117 0.000 0.840 94 Q CB 0.063 28.724 28.738 -0.127 0.000 0.898 94 Q HN 0.277 nan 8.270 nan 0.000 0.430 95 Q N 0.142 119.777 119.800 -0.275 0.000 2.050 95 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 95 Q C 2.295 178.277 176.000 -0.030 0.000 0.980 95 Q CA 1.115 56.798 55.803 -0.200 0.000 0.840 95 Q CB -0.743 27.780 28.738 -0.358 0.000 0.898 95 Q HN 0.428 nan 8.270 nan 0.000 0.424 96 C N 1.037 120.300 119.300 -0.061 0.000 2.413 96 C HA -0.122 4.338 4.460 0.000 0.000 0.276 96 C C 2.560 177.581 174.990 0.052 0.000 1.248 96 C CA 0.802 59.829 59.018 0.015 0.000 1.742 96 C CB -1.347 26.381 27.740 -0.021 0.000 2.017 96 C HN 0.621 nan 8.230 nan 0.000 0.481 97 N N -1.050 117.667 118.700 0.028 0.000 2.120 97 N HA -0.197 4.543 4.740 0.000 0.000 0.188 97 N C 1.815 177.371 175.510 0.076 0.000 1.024 97 N CA 1.271 54.344 53.050 0.039 0.000 0.852 97 N CB -0.243 38.255 38.487 0.020 0.000 1.003 97 N HN 0.666 nan 8.380 nan 0.000 0.424 98 Y N 1.304 121.591 120.300 -0.022 0.000 2.145 98 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 98 Y C 2.866 178.803 175.900 0.061 0.000 1.145 98 Y CA 1.819 59.921 58.100 0.003 0.000 1.148 98 Y CB -0.729 37.730 38.460 -0.001 0.000 0.981 98 Y HN -0.016 nan 8.280 nan 0.000 0.507 99 S N -0.916 114.927 115.700 0.238 0.000 2.383 99 S HA -0.221 4.249 4.470 0.000 0.000 0.229 99 S C 2.200 176.861 174.600 0.103 0.000 1.030 99 S CA 1.813 60.141 58.200 0.213 0.000 1.002 99 S CB -0.590 62.705 63.200 0.158 0.000 0.829 99 S HN 0.603 nan 8.310 nan 0.000 0.467 100 S N 1.177 116.900 115.700 0.039 0.000 2.357 100 S HA 0.105 4.575 4.470 0.000 0.000 0.221 100 S C 1.804 176.373 174.600 -0.050 0.000 1.031 100 S CA 1.129 59.331 58.200 0.003 0.000 0.982 100 S CB -0.413 62.790 63.200 0.005 0.000 0.853 100 S HN 0.435 nan 8.310 nan 0.000 0.458 101 L N 0.893 122.056 121.223 -0.099 0.000 2.005 101 L HA -0.062 4.278 4.340 0.000 0.000 0.207 101 L C 2.358 179.075 176.870 -0.255 0.000 1.072 101 L CA 0.983 55.731 54.840 -0.154 0.000 0.744 101 L CB -0.622 41.346 42.059 -0.150 0.000 0.895 101 L HN 0.186 nan 8.230 nan 0.000 0.433 102 V N -1.286 118.364 119.914 -0.441 0.000 2.407 102 V HA -0.187 3.933 4.120 0.000 0.000 0.245 102 V C 1.619 177.314 176.094 -0.665 0.000 1.041 102 V CA 1.704 63.602 62.300 -0.671 0.000 1.040 102 V CB -0.301 30.834 31.823 -1.148 0.000 0.671 102 V HN 0.287 nan 8.190 nan 0.000 0.455 103 F N -0.871 118.969 119.950 -0.184 0.000 2.682 103 F HA 0.341 4.868 4.527 0.000 0.000 0.308 103 F C 1.190 176.941 175.800 -0.081 0.000 1.093 103 F CA 0.150 58.087 58.000 -0.105 0.000 1.244 103 F CB -0.410 38.545 39.000 -0.074 0.000 1.052 103 F HN 0.155 nan 8.300 nan 0.000 0.573 104 N N 1.857 120.585 118.700 0.047 0.000 2.727 104 N HA -0.267 4.473 4.740 0.000 0.000 0.249 104 N C 0.022 175.550 175.510 0.030 0.000 1.048 104 N CA 0.099 53.159 53.050 0.016 0.000 0.714 104 N CB -0.316 38.172 38.487 0.001 0.000 0.959 104 N HN 0.386 nan 8.380 nan 0.000 0.544 105 R N 1.082 121.611 120.500 0.048 0.000 2.575 105 R HA 0.293 4.633 4.340 0.000 0.000 0.293 105 R C -1.030 175.254 176.300 -0.027 0.000 0.983 105 R CA -0.737 55.367 56.100 0.007 0.000 0.887 105 R CB 1.029 31.342 30.300 0.021 0.000 1.184 105 R HN 0.045 nan 8.270 nan 0.000 0.445 106 K N 3.087 123.423 120.400 -0.106 0.000 2.350 106 K HA 0.102 4.422 4.320 0.000 0.000 0.279 106 K C -0.210 176.331 176.600 -0.098 0.000 1.027 106 K CA -0.485 55.681 56.287 -0.201 0.000 0.969 106 K CB 0.718 32.889 32.500 -0.549 0.000 0.954 106 K HN 0.326 nan 8.250 nan 0.000 0.474 107 L N 3.081 124.334 121.223 0.050 0.000 2.462 107 L HA 0.094 4.434 4.340 0.000 0.000 0.272 107 L C -0.242 176.692 176.870 0.107 0.000 1.166 107 L CA 0.509 55.394 54.840 0.074 0.000 0.880 107 L CB 0.337 42.444 42.059 0.080 0.000 1.142 107 L HN 0.743 nan 8.230 nan 0.000 0.473 108 A N 4.738 127.560 122.820 0.002 0.000 2.477 108 A HA 0.247 4.567 4.320 0.000 0.000 0.246 108 A C 1.305 178.836 177.584 -0.089 0.000 1.078 108 A CA -0.061 51.946 52.037 -0.049 0.000 0.770 108 A CB 0.299 19.244 19.000 -0.091 0.000 1.011 108 A HN 0.783 nan 8.150 nan 0.000 0.494 109 V N 2.302 122.124 119.914 -0.154 0.000 2.380 109 V HA -0.275 3.845 4.120 0.000 0.000 0.251 109 V C 2.447 178.394 176.094 -0.245 0.000 1.063 109 V CA 2.585 64.768 62.300 -0.195 0.000 1.055 109 V CB -0.956 30.733 31.823 -0.223 0.000 0.657 109 V HN 1.113 nan 8.190 nan 0.000 0.455 110 E N 0.353 120.364 120.200 -0.315 0.000 2.106 110 E HA -0.269 4.081 4.350 0.000 0.000 0.192 110 E C 2.305 178.701 176.600 -0.339 0.000 0.984 110 E CA 1.265 57.468 56.400 -0.328 0.000 0.806 110 E CB -0.091 29.450 29.700 -0.266 0.000 0.750 110 E HN 0.480 nan 8.360 nan 0.000 0.458 111 R N 0.368 120.786 120.500 -0.137 0.000 2.075 111 R HA -0.011 4.329 4.340 0.000 0.000 0.232 111 R C 2.152 178.433 176.300 -0.031 0.000 1.126 111 R CA 1.521 57.625 56.100 0.007 0.000 0.963 111 R CB -0.534 29.770 30.300 0.007 0.000 0.858 111 R HN 0.240 nan 8.270 nan 0.000 0.435 112 A N -0.276 122.492 122.820 -0.085 0.000 1.972 112 A HA -0.036 4.284 4.320 0.000 0.000 0.219 112 A C 2.302 179.833 177.584 -0.089 0.000 1.169 112 A CA 1.641 53.624 52.037 -0.090 0.000 0.635 112 A CB -1.273 17.656 19.000 -0.119 0.000 0.810 112 A HN 0.549 nan 8.150 nan 0.000 0.446 113 G N -1.049 107.663 108.800 -0.148 0.000 2.433 113 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 113 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 113 G C 1.479 176.343 174.900 -0.059 0.000 1.186 113 G CA 1.084 46.102 45.100 -0.136 0.000 0.779 113 G HN 0.637 nan 8.290 nan 0.000 0.543 114 H N 0.581 119.655 119.070 0.007 0.000 2.319 114 H HA -0.003 4.553 4.556 0.000 0.000 0.299 114 H C 2.771 178.120 175.328 0.035 0.000 1.092 114 H CA 1.143 57.202 56.048 0.018 0.000 1.302 114 H CB -0.569 29.193 29.762 -0.000 0.000 1.373 114 H HN 0.258 nan 8.280 nan 0.000 0.497 115 L N 0.129 121.447 121.223 0.158 0.000 2.042 115 L HA -0.186 4.154 4.340 0.000 0.000 0.210 115 L C 2.772 179.737 176.870 0.159 0.000 1.076 115 L CA 0.813 55.746 54.840 0.155 0.000 0.749 115 L CB -0.497 41.630 42.059 0.114 0.000 0.893 115 L HN 0.155 nan 8.230 nan 0.000 0.432 116 L N -0.775 120.492 121.223 0.074 0.000 1.994 116 L HA -0.301 4.039 4.340 0.000 0.000 0.208 116 L C 2.988 179.899 176.870 0.067 0.000 1.071 116 L CA 1.511 56.320 54.840 -0.052 0.000 0.745 116 L CB -0.671 41.237 42.059 -0.251 0.000 0.892 116 L HN 0.535 nan 8.230 nan 0.000 0.431 117 C N 0.593 120.001 119.300 0.180 0.000 2.398 117 C HA -0.231 4.229 4.460 0.000 0.000 0.276 117 C C 2.418 177.490 174.990 0.137 0.000 1.222 117 C CA 1.525 60.673 59.018 0.218 0.000 1.746 117 C CB -0.814 27.031 27.740 0.175 0.000 2.039 117 C HN 0.541 nan 8.230 nan 0.000 0.470 118 D N 0.141 120.600 120.400 0.098 0.000 2.178 118 D HA -0.116 4.524 4.640 0.000 0.000 0.202 118 D C 2.244 178.554 176.300 0.017 0.000 0.974 118 D CA 1.174 55.209 54.000 0.058 0.000 0.841 118 D CB -0.508 40.325 40.800 0.054 0.000 0.953 118 D HN 0.678 nan 8.370 nan 0.000 0.478 119 K N 0.576 120.950 120.400 -0.043 0.000 2.062 119 K HA -0.015 4.305 4.320 0.000 0.000 0.205 119 K C 2.004 178.608 176.600 0.007 0.000 1.051 119 K CA 0.942 57.139 56.287 -0.149 0.000 0.941 119 K CB 0.059 32.276 32.500 -0.471 0.000 0.719 119 K HN -0.006 nan 8.250 nan 0.000 0.440 120 A N 1.337 124.194 122.820 0.062 0.000 1.902 120 A HA -0.203 4.117 4.320 0.000 0.000 0.217 120 A C 2.111 179.814 177.584 0.199 0.000 1.181 120 A CA 1.347 53.532 52.037 0.246 0.000 0.623 120 A CB -0.591 18.631 19.000 0.371 0.000 0.818 120 A HN 0.399 nan 8.150 nan 0.000 0.443 121 Q N 0.356 120.225 119.800 0.115 0.000 2.124 121 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 121 Q C 1.789 177.816 176.000 0.045 0.000 0.977 121 Q CA 1.930 57.773 55.803 0.066 0.000 0.850 121 Q CB -0.226 28.542 28.738 0.049 0.000 0.901 121 Q HN 0.736 nan 8.270 nan 0.000 0.429 122 K N 0.214 120.642 120.400 0.046 0.000 2.211 122 K HA -0.069 4.251 4.320 0.000 0.000 0.204 122 K C 1.285 177.893 176.600 0.013 0.000 1.047 122 K CA 1.027 57.327 56.287 0.022 0.000 0.935 122 K CB -0.057 32.450 32.500 0.012 0.000 0.728 122 K HN 0.253 nan 8.250 nan 0.000 0.452 123 N N 0.869 119.591 118.700 0.037 0.000 2.375 123 N HA -0.018 4.722 4.740 0.000 0.000 0.220 123 N C 0.306 175.795 175.510 -0.034 0.000 1.170 123 N CA 0.741 53.779 53.050 -0.020 0.000 0.833 123 N CB 0.669 39.121 38.487 -0.058 0.000 1.069 123 N HN 0.288 nan 8.380 nan 0.000 0.479 124 T N -4.440 110.098 114.554 -0.028 0.000 3.186 124 T HA 0.113 4.463 4.350 0.000 0.000 0.292 124 T C 0.917 175.565 174.700 -0.088 0.000 0.915 124 T CA -0.320 61.743 62.100 -0.062 0.000 0.902 124 T CB 0.455 69.291 68.868 -0.052 0.000 1.192 124 T HN 0.005 nan 8.240 nan 0.000 0.563 125 Q N 0.280 120.046 119.800 -0.057 0.000 2.157 125 Q HA 0.444 4.784 4.340 0.000 0.000 0.235 125 Q C -0.504 175.482 176.000 -0.025 0.000 0.803 125 Q CA -0.088 55.681 55.803 -0.056 0.000 0.967 125 Q CB 1.117 29.838 28.738 -0.029 0.000 1.150 125 Q HN 0.362 nan 8.270 nan 0.000 0.482 126 S N 0.061 115.755 115.700 -0.010 0.000 2.513 126 S HA 0.316 4.786 4.470 0.000 0.000 0.299 126 S C -1.322 173.314 174.600 0.059 0.000 1.087 126 S CA -0.578 57.639 58.200 0.028 0.000 1.012 126 S CB 0.946 64.158 63.200 0.019 0.000 1.044 126 S HN 0.290 nan 8.310 nan 0.000 0.485 127 Y N 1.952 122.225 120.300 -0.046 0.000 2.578 127 Y HA 0.367 4.917 4.550 0.000 0.000 0.339 127 Y C 1.414 177.288 175.900 -0.044 0.000 1.231 127 Y CA 1.697 59.770 58.100 -0.044 0.000 1.461 127 Y CB 0.063 38.503 38.460 -0.033 0.000 1.323 127 Y HN 0.944 nan 8.280 nan 0.000 0.590 128 G N 2.442 110.866 108.800 -0.626 0.000 2.383 128 G HA2 -0.244 3.716 3.960 0.000 0.000 0.229 128 G HA3 -0.244 3.716 3.960 0.000 0.000 0.229 128 G C 0.553 175.291 174.900 -0.270 0.000 1.089 128 G CA 0.102 44.901 45.100 -0.502 0.000 0.640 128 G HN 1.294 nan 8.290 nan 0.000 0.510 129 G N 0.120 108.808 108.800 -0.186 0.000 2.528 129 G HA2 0.703 4.663 3.960 0.000 0.000 0.289 129 G HA3 0.703 4.663 3.960 0.000 0.000 0.289 129 G C 0.010 174.814 174.900 -0.159 0.000 1.192 129 G CA 0.123 45.125 45.100 -0.162 0.000 0.921 129 G HN 1.121 nan 8.290 nan 0.000 0.512 130 R N 0.191 120.583 120.500 -0.180 0.000 2.750 130 R HA 0.604 4.944 4.340 0.000 0.000 0.281 130 R C -3.043 173.136 176.300 -0.202 0.000 0.972 130 R CA -1.670 54.337 56.100 -0.155 0.000 0.912 130 R CB 1.677 31.897 30.300 -0.133 0.000 1.187 130 R HN 0.220 nan 8.270 nan 0.000 0.464 131 P HA 0.034 nan 4.420 nan 0.000 0.272 131 P C -1.147 176.096 177.300 -0.095 0.000 1.230 131 P CA -0.140 62.913 63.100 -0.079 0.000 0.788 131 P CB 0.222 31.915 31.700 -0.012 0.000 0.949 132 Y N -0.097 120.232 120.300 0.049 0.000 2.425 132 Y HA 0.358 4.908 4.550 0.000 0.000 0.331 132 Y C 1.798 177.743 175.900 0.076 0.000 1.157 132 Y CA 0.509 58.655 58.100 0.076 0.000 1.372 132 Y CB 0.173 38.719 38.460 0.143 0.000 1.253 132 Y HN 0.399 nan 8.280 nan 0.000 0.536 133 G N 2.462 111.377 108.800 0.193 0.000 4.420 133 G HA2 0.430 4.390 3.960 0.000 0.000 0.299 133 G HA3 0.430 4.390 3.960 0.000 0.000 0.299 133 G C -1.298 173.688 174.900 0.144 0.000 1.343 133 G CA -0.144 45.037 45.100 0.135 0.000 1.272 133 G HN 0.502 nan 8.290 nan 0.000 0.610 134 V N -0.193 119.837 119.914 0.193 0.000 3.012 134 V HA 0.874 4.994 4.120 0.000 0.000 0.307 134 V C -0.056 176.166 176.094 0.212 0.000 1.166 134 V CA -0.281 62.124 62.300 0.177 0.000 0.974 134 V CB 2.233 34.160 31.823 0.173 0.000 1.040 134 V HN 0.453 nan 8.190 nan 0.000 0.428 135 G N 4.512 113.408 108.800 0.160 0.000 2.400 135 G HA2 0.742 4.702 3.960 0.000 0.000 0.333 135 G HA3 0.742 4.702 3.960 0.000 0.000 0.333 135 G C -1.510 173.521 174.900 0.219 0.000 1.143 135 G CA -0.645 44.552 45.100 0.161 0.000 0.914 135 G HN 0.791 nan 8.290 nan 0.000 0.480 136 L N 0.813 122.216 121.223 0.300 0.000 2.422 136 L HA 0.503 4.843 4.340 0.000 0.000 0.264 136 L C -0.682 176.285 176.870 0.163 0.000 0.984 136 L CA -0.738 54.230 54.840 0.213 0.000 0.819 136 L CB 2.543 44.706 42.059 0.173 0.000 1.330 136 L HN 0.227 nan 8.230 nan 0.000 0.410 137 L N 4.097 125.381 121.223 0.103 0.000 2.316 137 L HA 0.525 4.865 4.340 0.000 0.000 0.280 137 L C -0.953 175.959 176.870 0.071 0.000 1.006 137 L CA -0.469 54.423 54.840 0.088 0.000 0.836 137 L CB 1.823 43.931 42.059 0.082 0.000 1.221 137 L HN 0.426 nan 8.230 nan 0.000 0.418 138 I N 4.937 125.541 120.570 0.057 0.000 2.354 138 I HA 0.424 4.594 4.170 0.000 0.000 0.292 138 I C 0.073 176.227 176.117 0.063 0.000 0.989 138 I CA -0.185 61.133 61.300 0.029 0.000 1.188 138 I CB 1.561 39.547 38.000 -0.024 0.000 1.342 138 I HN 0.410 nan 8.210 nan 0.000 0.457 139 I N 2.580 123.211 120.570 0.101 0.000 2.740 139 I HA 1.078 5.248 4.170 0.000 0.000 0.303 139 I C -0.050 176.161 176.117 0.156 0.000 1.044 139 I CA -0.444 60.946 61.300 0.149 0.000 1.064 139 I CB 2.257 40.368 38.000 0.184 0.000 1.249 139 I HN 0.622 nan 8.210 nan 0.000 0.433 140 G N 2.638 111.551 108.800 0.189 0.000 2.489 140 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 140 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 140 G C -2.675 172.413 174.900 0.314 0.000 1.487 140 G CA -0.619 44.601 45.100 0.199 0.000 0.795 140 G HN 0.696 nan 8.290 nan 0.000 0.513 141 Y N 2.029 122.446 120.300 0.195 0.000 2.326 141 Y HA 0.540 5.090 4.550 0.000 0.000 0.331 141 Y C -0.392 175.641 175.900 0.223 0.000 0.962 141 Y CA -0.684 57.519 58.100 0.171 0.000 1.167 141 Y CB 1.380 39.881 38.460 0.069 0.000 1.148 141 Y HN 0.872 nan 8.280 nan 0.000 0.463 142 D N 2.192 122.517 120.400 -0.126 0.000 2.726 142 D HA 0.257 4.897 4.640 0.000 0.000 0.241 142 D C 0.329 176.476 176.300 -0.255 0.000 1.150 142 D CA -0.565 53.376 54.000 -0.099 0.000 1.089 142 D CB 0.635 41.442 40.800 0.011 0.000 1.260 142 D HN 0.316 nan 8.370 nan 0.000 0.637 143 K N -0.968 119.348 120.400 -0.140 0.000 2.515 143 K HA 0.000 4.320 4.320 0.000 0.000 0.196 143 K C 0.712 177.250 176.600 -0.103 0.000 1.038 143 K CA 1.051 57.268 56.287 -0.117 0.000 0.967 143 K CB -0.155 32.300 32.500 -0.076 0.000 0.780 143 K HN 0.451 nan 8.250 nan 0.000 0.483 144 S N -1.273 114.382 115.700 -0.074 0.000 2.754 144 S HA 0.352 4.822 4.470 0.000 0.000 0.247 144 S C 0.521 175.050 174.600 -0.119 0.000 1.031 144 S CA -0.130 58.059 58.200 -0.018 0.000 1.014 144 S CB 0.879 64.134 63.200 0.092 0.000 0.918 144 S HN 0.384 nan 8.310 nan 0.000 0.519 145 G N 1.249 109.808 108.800 -0.403 0.000 2.451 145 G HA2 0.300 4.260 3.960 0.000 0.000 0.208 145 G HA3 0.300 4.260 3.960 0.000 0.000 0.208 145 G C -0.138 174.384 174.900 -0.630 0.000 1.248 145 G CA -0.435 44.306 45.100 -0.598 0.000 0.989 145 G HN 1.378 nan 8.290 nan 0.000 0.559 146 A N 0.287 122.976 122.820 -0.218 0.000 2.327 146 A HA 0.767 5.087 4.320 0.000 0.000 0.283 146 A C 0.002 177.327 177.584 -0.432 0.000 1.127 146 A CA 0.051 52.078 52.037 -0.016 0.000 0.810 146 A CB 0.405 19.504 19.000 0.165 0.000 1.066 146 A HN 1.069 nan 8.150 nan 0.000 0.492 147 H N 0.604 119.726 119.070 0.086 0.000 2.930 147 H HA 0.563 5.119 4.556 0.000 0.000 0.371 147 H C -1.759 173.595 175.328 0.043 0.000 1.169 147 H CA -0.593 55.473 56.048 0.031 0.000 1.157 147 H CB 1.817 31.575 29.762 -0.007 0.000 1.789 147 H HN 0.563 nan 8.280 nan 0.000 0.547 148 L N 2.854 124.161 121.223 0.140 0.000 2.438 148 L HA 0.445 4.785 4.340 0.000 0.000 0.270 148 L C -1.921 174.984 176.870 0.059 0.000 0.972 148 L CA -0.554 54.343 54.840 0.095 0.000 0.831 148 L CB 1.433 43.542 42.059 0.083 0.000 1.273 148 L HN 0.339 nan 8.230 nan 0.000 0.405 149 L N 3.761 125.015 121.223 0.051 0.000 2.354 149 L HA 0.621 4.961 4.340 0.000 0.000 0.269 149 L C -0.495 176.410 176.870 0.057 0.000 1.005 149 L CA -0.251 54.608 54.840 0.032 0.000 0.819 149 L CB 1.982 44.045 42.059 0.008 0.000 1.311 149 L HN 0.707 nan 8.230 nan 0.000 0.423 150 E N 2.103 122.337 120.200 0.058 0.000 2.191 150 E HA 0.304 4.654 4.350 0.000 0.000 0.263 150 E C -1.811 174.850 176.600 0.103 0.000 0.881 150 E CA -0.582 55.863 56.400 0.076 0.000 0.757 150 E CB 1.270 30.995 29.700 0.043 0.000 1.147 150 E HN 0.390 nan 8.360 nan 0.000 0.414 151 F N 4.226 124.171 119.950 -0.010 0.000 2.415 151 F HA 0.374 4.901 4.527 0.000 0.000 0.348 151 F C -0.783 175.016 175.800 -0.001 0.000 1.119 151 F CA -0.443 57.548 58.000 -0.015 0.000 1.069 151 F CB 1.152 40.134 39.000 -0.031 0.000 1.124 151 F HN 0.322 nan 8.300 nan 0.000 0.472 152 Q N 7.373 126.615 119.800 -0.929 0.000 2.337 152 Q HA 0.313 4.653 4.340 0.000 0.000 0.266 152 Q C -2.064 173.298 176.000 -1.063 0.000 1.023 152 Q CA -2.292 53.066 55.803 -0.742 0.000 0.829 152 Q CB 1.830 30.369 28.738 -0.331 0.000 1.306 152 Q HN 0.419 nan 8.270 nan 0.000 0.449 153 P HA -0.191 nan 4.420 nan 0.000 0.220 153 P C 1.064 178.285 177.300 -0.131 0.000 1.144 153 P CA 1.495 64.456 63.100 -0.231 0.000 0.800 153 P CB 0.329 32.025 31.700 -0.008 0.000 0.772 154 S N -2.170 113.420 115.700 -0.183 0.000 2.481 154 S HA 0.101 4.571 4.470 0.000 0.000 0.231 154 S C 1.731 176.282 174.600 -0.082 0.000 0.996 154 S CA 0.895 59.035 58.200 -0.101 0.000 0.942 154 S CB -1.140 62.003 63.200 -0.096 0.000 0.768 154 S HN 0.293 nan 8.310 nan 0.000 0.520 155 G N 0.925 109.630 108.800 -0.159 0.000 2.184 155 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 155 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 155 G C -0.307 174.568 174.900 -0.041 0.000 0.995 155 G CA -0.265 44.813 45.100 -0.036 0.000 0.651 155 G HN 0.491 nan 8.290 nan 0.000 0.511 156 N N 0.625 119.247 118.700 -0.131 0.000 2.422 156 N HA 0.475 5.215 4.740 0.000 0.000 0.264 156 N C -0.293 175.174 175.510 -0.072 0.000 1.063 156 N CA 0.170 53.176 53.050 -0.073 0.000 0.959 156 N CB 2.108 40.550 38.487 -0.074 0.000 1.087 156 N HN 0.129 nan 8.380 nan 0.000 0.483 157 V N 2.027 121.949 119.914 0.014 0.000 2.540 157 V HA 0.468 4.588 4.120 0.000 0.000 0.302 157 V C 0.141 176.240 176.094 0.009 0.000 1.035 157 V CA -0.515 61.812 62.300 0.045 0.000 0.873 157 V CB 2.003 33.883 31.823 0.095 0.000 0.992 157 V HN 0.569 nan 8.190 nan 0.000 0.428 158 T N 3.331 117.887 114.554 0.003 0.000 2.893 158 T HA 0.391 4.741 4.350 0.000 0.000 0.293 158 T C -0.662 174.026 174.700 -0.019 0.000 1.027 158 T CA -0.514 61.580 62.100 -0.011 0.000 0.988 158 T CB 2.004 70.867 68.868 -0.008 0.000 1.043 158 T HN 0.804 nan 8.240 nan 0.000 0.461 159 E N 3.105 123.281 120.200 -0.040 0.000 2.229 159 E HA 0.558 4.908 4.350 0.000 0.000 0.283 159 E C -0.994 175.550 176.600 -0.092 0.000 1.030 159 E CA -0.410 55.958 56.400 -0.053 0.000 0.836 159 E CB 0.449 30.114 29.700 -0.058 0.000 1.068 159 E HN 0.442 nan 8.360 nan 0.000 0.401 160 L N 3.400 124.571 121.223 -0.086 0.000 2.277 160 L HA 0.334 4.674 4.340 0.000 0.000 0.254 160 L C -0.109 176.679 176.870 -0.136 0.000 1.044 160 L CA -0.992 53.782 54.840 -0.110 0.000 0.842 160 L CB 0.799 42.858 42.059 0.002 0.000 1.422 160 L HN 0.635 nan 8.230 nan 0.000 0.422 161 Y N -0.001 120.322 120.300 0.038 0.000 2.448 161 Y HA 0.370 4.920 4.550 0.000 0.000 0.289 161 Y C 1.161 177.085 175.900 0.041 0.000 1.114 161 Y CA 0.430 58.551 58.100 0.034 0.000 1.235 161 Y CB 0.551 39.023 38.460 0.021 0.000 1.045 161 Y HN 0.592 nan 8.280 nan 0.000 0.554 162 G N -1.843 107.071 108.800 0.190 0.000 2.547 162 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 162 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 162 G C -1.301 173.664 174.900 0.108 0.000 1.471 162 G CA -0.030 45.152 45.100 0.136 0.000 0.798 162 G HN -0.063 nan 8.290 nan 0.000 0.504 163 T N -1.866 112.746 114.554 0.096 0.000 2.636 163 T HA 0.794 5.144 4.350 0.000 0.000 0.298 163 T C -1.654 173.092 174.700 0.078 0.000 1.849 163 T CA 0.787 62.936 62.100 0.082 0.000 0.963 163 T CB 0.897 69.805 68.868 0.067 0.000 1.907 163 T HN 2.469 nan 8.240 nan 0.000 0.496 164 A N 1.095 123.955 122.820 0.068 0.000 2.594 164 A HA 0.876 5.196 4.320 0.000 0.000 0.295 164 A C -1.324 176.291 177.584 0.052 0.000 1.071 164 A CA -0.605 51.469 52.037 0.061 0.000 0.685 164 A CB 1.085 20.121 19.000 0.061 0.000 1.285 164 A HN 1.461 nan 8.150 nan 0.000 0.405 165 I N -1.575 119.025 120.570 0.050 0.000 2.994 165 I HA 0.963 5.133 4.170 0.000 0.000 0.306 165 I C 0.229 176.372 176.117 0.045 0.000 1.195 165 I CA -0.354 60.973 61.300 0.046 0.000 1.001 165 I CB 2.092 40.121 38.000 0.048 0.000 1.244 165 I HN 2.063 nan 8.210 nan 0.000 0.437 166 G N 2.243 111.068 108.800 0.041 0.000 2.352 166 G HA2 0.363 4.323 3.960 0.000 0.000 0.324 166 G HA3 0.363 4.323 3.960 0.000 0.000 0.324 166 G C -0.751 174.170 174.900 0.035 0.000 1.249 166 G CA -0.361 44.763 45.100 0.040 0.000 1.053 166 G HN 1.507 nan 8.290 nan 0.000 0.492 167 A N -0.197 122.643 122.820 0.033 0.000 2.454 167 A HA 0.670 4.990 4.320 0.000 0.000 0.260 167 A C 1.419 179.019 177.584 0.028 0.000 1.106 167 A CA 1.377 53.432 52.037 0.029 0.000 0.780 167 A CB -0.379 18.637 19.000 0.027 0.000 1.044 167 A HN 1.914 nan 8.150 nan 0.000 0.498 168 R N 0.965 121.481 120.500 0.027 0.000 3.994 168 R HA -0.242 4.098 4.340 0.000 0.000 0.403 168 R C 1.586 177.904 176.300 0.029 0.000 1.126 168 R CA 1.133 57.249 56.100 0.026 0.000 1.143 168 R CB -2.634 27.679 30.300 0.022 0.000 1.695 168 R HN 1.138 nan 8.270 nan 0.000 0.555 169 S N 0.358 116.078 115.700 0.033 0.000 2.407 169 S HA -0.337 4.133 4.470 0.000 0.000 0.235 169 S C 1.762 176.388 174.600 0.043 0.000 1.036 169 S CA 1.591 59.814 58.200 0.038 0.000 1.013 169 S CB -0.132 63.092 63.200 0.040 0.000 0.820 169 S HN 0.433 nan 8.310 nan 0.000 0.476 170 Q N 2.202 122.027 119.800 0.041 0.000 2.234 170 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 170 Q C 1.970 178.001 176.000 0.052 0.000 0.980 170 Q CA 1.814 57.644 55.803 0.045 0.000 0.869 170 Q CB -1.363 27.398 28.738 0.038 0.000 0.912 170 Q HN 0.647 nan 8.270 nan 0.000 0.436 171 G N -0.028 108.799 108.800 0.046 0.000 2.552 171 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 171 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 171 G C 1.465 176.410 174.900 0.075 0.000 1.240 171 G CA 1.362 46.492 45.100 0.049 0.000 0.796 171 G HN 0.553 nan 8.290 nan 0.000 0.568 172 A N 0.386 123.243 122.820 0.061 0.000 1.978 172 A HA -0.055 4.265 4.320 0.000 0.000 0.220 172 A C 2.230 179.911 177.584 0.163 0.000 1.170 172 A CA 2.256 54.349 52.037 0.094 0.000 0.636 172 A CB -0.425 18.604 19.000 0.048 0.000 0.810 172 A HN 0.441 nan 8.150 nan 0.000 0.448 173 K N -1.040 119.426 120.400 0.111 0.000 2.097 173 K HA -0.111 4.209 4.320 0.000 0.000 0.206 173 K C 1.889 178.549 176.600 0.099 0.000 1.049 173 K CA 1.755 58.103 56.287 0.101 0.000 0.933 173 K CB -0.207 32.335 32.500 0.071 0.000 0.717 173 K HN 0.447 nan 8.250 nan 0.000 0.442 174 T N -0.143 114.471 114.554 0.101 0.000 2.857 174 T HA -0.127 4.223 4.350 0.000 0.000 0.266 174 T C 1.282 176.039 174.700 0.093 0.000 1.048 174 T CA 1.043 63.192 62.100 0.081 0.000 1.139 174 T CB -0.331 68.580 68.868 0.072 0.000 0.874 174 T HN 0.355 nan 8.240 nan 0.000 0.455 175 Y N 2.068 122.379 120.300 0.019 0.000 2.070 175 Y HA -0.132 4.418 4.550 0.000 0.000 0.280 175 Y C 1.972 177.883 175.900 0.017 0.000 1.148 175 Y CA 1.284 59.394 58.100 0.016 0.000 1.125 175 Y CB -0.636 37.834 38.460 0.017 0.000 0.975 175 Y HN 0.085 nan 8.280 nan 0.000 0.492 176 L N 0.365 121.611 121.223 0.039 0.000 2.012 176 L HA -0.260 4.080 4.340 0.000 0.000 0.210 176 L C 2.553 179.361 176.870 -0.103 0.000 1.073 176 L CA 2.068 56.869 54.840 -0.065 0.000 0.748 176 L CB -0.702 41.422 42.059 0.108 0.000 0.891 176 L HN 0.340 nan 8.230 nan 0.000 0.431 177 E N -0.475 119.707 120.200 -0.031 0.000 2.331 177 E HA -0.233 4.117 4.350 0.000 0.000 0.199 177 E C 2.293 178.851 176.600 -0.069 0.000 1.008 177 E CA 0.642 57.028 56.400 -0.024 0.000 0.843 177 E CB 0.198 29.904 29.700 0.011 0.000 0.761 177 E HN 0.188 nan 8.360 nan 0.000 0.507 178 R N -0.609 119.813 120.500 -0.130 0.000 2.087 178 R HA 0.054 4.394 4.340 0.000 0.000 0.213 178 R C 1.849 178.024 176.300 -0.209 0.000 1.137 178 R CA 1.379 57.391 56.100 -0.147 0.000 1.022 178 R CB -0.511 29.705 30.300 -0.140 0.000 0.920 178 R HN 0.084 nan 8.270 nan 0.000 0.451 179 T N 2.640 116.976 114.554 -0.363 0.000 3.098 179 T HA -0.051 4.299 4.350 0.000 0.000 0.266 179 T C 1.081 175.653 174.700 -0.213 0.000 1.145 179 T CA -0.066 61.819 62.100 -0.359 0.000 1.092 179 T CB -0.367 68.112 68.868 -0.649 0.000 0.908 179 T HN -0.001 nan 8.240 nan 0.000 0.526 184 G N 2.317 111.160 108.800 0.071 0.000 2.184 184 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 184 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 184 G C 0.224 175.091 174.900 -0.056 0.000 0.975 184 G CA 0.459 45.585 45.100 0.044 0.000 0.642 184 G HN 0.618 nan 8.290 nan 0.000 0.536 185 N N 0.343 118.961 118.700 -0.136 0.000 2.727 185 N HA 0.370 5.110 4.740 0.000 0.000 0.252 185 N C -0.910 174.461 175.510 -0.231 0.000 1.283 185 N CA -1.365 51.596 53.050 -0.147 0.000 0.782 185 N CB 1.421 39.867 38.487 -0.068 0.000 1.199 185 N HN 0.030 nan 8.380 nan 0.000 0.520 186 P HA -0.174 nan 4.420 nan 0.000 0.215 186 P C 0.407 177.650 177.300 -0.095 0.000 1.157 186 P CA 1.271 64.163 63.100 -0.347 0.000 0.874 186 P CB 0.382 31.886 31.700 -0.326 0.000 0.790 187 D N -0.290 120.101 120.400 -0.014 0.000 2.182 187 D HA -0.157 4.483 4.640 0.000 0.000 0.201 187 D C 1.983 178.352 176.300 0.114 0.000 0.986 187 D CA 0.998 55.072 54.000 0.124 0.000 0.847 187 D CB -0.133 40.712 40.800 0.074 0.000 0.942 187 D HN 0.237 nan 8.370 nan 0.000 0.467 188 E N 0.839 121.055 120.200 0.026 0.000 2.046 188 E HA -0.054 4.296 4.350 0.000 0.000 0.190 188 E C 2.442 179.060 176.600 0.030 0.000 0.982 188 E CA 0.004 56.421 56.400 0.028 0.000 0.800 188 E CB -0.465 29.235 29.700 0.001 0.000 0.756 188 E HN 0.308 nan 8.360 nan 0.000 0.449 189 L N 0.732 121.952 121.223 -0.005 0.000 2.013 189 L HA -0.218 4.122 4.340 0.000 0.000 0.212 189 L C 2.459 179.331 176.870 0.003 0.000 1.073 189 L CA 1.137 55.978 54.840 0.002 0.000 0.753 189 L CB -0.273 41.774 42.059 -0.020 0.000 0.890 189 L HN 0.140 nan 8.230 nan 0.000 0.432 190 I N -0.426 120.127 120.570 -0.027 0.000 2.226 190 I HA -0.355 3.815 4.170 0.000 0.000 0.245 190 I C 2.501 178.581 176.117 -0.061 0.000 1.100 190 I CA 1.384 62.614 61.300 -0.117 0.000 1.374 190 I CB -0.292 37.514 38.000 -0.324 0.000 1.057 190 I HN 0.219 nan 8.210 nan 0.000 0.413 191 K N 0.740 121.184 120.400 0.073 0.000 2.097 191 K HA -0.149 4.171 4.320 0.000 0.000 0.206 191 K C 2.230 178.872 176.600 0.070 0.000 1.049 191 K CA 1.457 57.816 56.287 0.119 0.000 0.933 191 K CB -0.213 32.371 32.500 0.139 0.000 0.717 191 K HN 0.332 nan 8.250 nan 0.000 0.442 192 A N 0.896 123.762 122.820 0.075 0.000 1.930 192 A HA -0.058 4.262 4.320 0.000 0.000 0.217 192 A C 2.345 179.999 177.584 0.117 0.000 1.175 192 A CA 1.759 53.871 52.037 0.125 0.000 0.627 192 A CB -0.922 18.150 19.000 0.120 0.000 0.815 192 A HN 0.424 nan 8.150 nan 0.000 0.443 193 G N -0.497 108.335 108.800 0.052 0.000 2.402 193 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 193 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 193 G C 1.447 176.336 174.900 -0.018 0.000 1.162 193 G CA 1.271 46.387 45.100 0.028 0.000 0.777 193 G HN 0.327 nan 8.290 nan 0.000 0.539 194 V N 0.601 120.492 119.914 -0.038 0.000 2.548 194 V HA -0.059 4.061 4.120 0.000 0.000 0.249 194 V C 2.288 178.324 176.094 -0.096 0.000 1.055 194 V CA 1.778 64.046 62.300 -0.053 0.000 1.065 194 V CB -0.244 31.566 31.823 -0.021 0.000 0.681 194 V HN 0.523 nan 8.190 nan 0.000 0.462 195 E N -0.294 119.840 120.200 -0.110 0.000 2.512 195 E HA 0.058 4.408 4.350 0.000 0.000 0.195 195 E C 1.724 177.910 176.600 -0.690 0.000 1.083 195 E CA 0.634 56.889 56.400 -0.241 0.000 0.873 195 E CB 0.110 29.758 29.700 -0.087 0.000 0.897 195 E HN 0.616 nan 8.360 nan 0.000 0.514 196 A N 0.356 122.885 122.820 -0.485 0.000 1.988 196 A HA 0.141 4.461 4.320 0.000 0.000 0.201 196 A C 1.829 179.273 177.584 -0.234 0.000 1.410 196 A CA -0.249 51.465 52.037 -0.538 0.000 0.832 196 A CB -0.243 18.755 19.000 -0.004 0.000 0.981 196 A HN 0.358 nan 8.150 nan 0.000 0.492 197 I N 1.335 121.829 120.570 -0.126 0.000 2.454 197 I HA -0.232 3.938 4.170 0.000 0.000 0.254 197 I C 2.342 178.411 176.117 -0.079 0.000 1.156 197 I CA 1.908 63.168 61.300 -0.067 0.000 1.433 197 I CB 0.116 38.091 38.000 -0.041 0.000 1.082 197 I HN 0.435 nan 8.210 nan 0.000 0.432 198 S N -0.467 115.161 115.700 -0.120 0.000 2.453 198 S HA -0.204 4.266 4.470 0.000 0.000 0.231 198 S C 1.787 176.329 174.600 -0.098 0.000 1.005 198 S CA 0.568 58.709 58.200 -0.098 0.000 0.949 198 S CB -0.336 62.800 63.200 -0.107 0.000 0.774 198 S HN 0.439 nan 8.310 nan 0.000 0.510 199 Q N 1.286 120.999 119.800 -0.145 0.000 2.541 199 Q HA 0.233 4.573 4.340 0.000 0.000 0.215 199 Q C 0.895 176.875 176.000 -0.034 0.000 0.977 199 Q CA 0.529 56.274 55.803 -0.096 0.000 0.934 199 Q CB -0.280 28.387 28.738 -0.119 0.000 0.988 199 Q HN 0.566 nan 8.270 nan 0.000 0.521 200 S N -1.190 114.492 115.700 -0.030 0.000 2.730 200 S HA 0.300 4.770 4.470 0.000 0.000 0.244 200 S C 0.072 174.671 174.600 -0.001 0.000 1.022 200 S CA -0.340 57.857 58.200 -0.004 0.000 1.014 200 S CB 0.501 63.704 63.200 0.006 0.000 0.963 200 S HN 0.196 nan 8.310 nan 0.000 0.540 201 L N 0.978 122.195 121.223 -0.009 0.000 2.482 201 L HA 0.507 4.847 4.340 0.000 0.000 0.242 201 L C 1.447 178.319 176.870 0.004 0.000 1.210 201 L CA -0.118 54.721 54.840 -0.002 0.000 0.819 201 L CB 0.371 42.425 42.059 -0.009 0.000 1.203 201 L HN 0.196 nan 8.230 nan 0.000 0.495 202 R N -1.129 119.375 120.500 0.008 0.000 1.927 202 R HA -0.102 4.238 4.340 0.000 0.000 0.029 202 R C 0.926 177.234 176.300 0.013 0.000 0.821 202 R CA 0.590 56.696 56.100 0.010 0.000 3.429 202 R CB -0.720 29.587 30.300 0.012 0.000 0.847 202 R HN 0.753 nan 8.270 nan 0.000 0.568 203 D N 0.688 121.098 120.400 0.017 0.000 2.087 203 D HA -0.098 4.542 4.640 0.000 0.000 0.210 203 D C 0.433 176.747 176.300 0.022 0.000 0.973 203 D CA 1.877 55.890 54.000 0.021 0.000 0.882 203 D CB 0.155 40.972 40.800 0.029 0.000 1.019 203 D HN 0.466 nan 8.370 nan 0.000 0.450 211 S N 4.135 119.827 115.700 -0.012 0.000 2.619 211 S HA 0.897 5.367 4.470 0.000 0.000 0.280 211 S C -1.342 173.247 174.600 -0.018 0.000 1.150 211 S CA -0.412 57.789 58.200 0.001 0.000 0.978 211 S CB 0.747 63.958 63.200 0.018 0.000 1.041 211 S HN 0.558 nan 8.310 nan 0.000 0.485 212 I N 3.093 123.650 120.570 -0.022 0.000 2.730 212 I HA 0.790 4.960 4.170 0.000 0.000 0.298 212 I C -0.323 175.719 176.117 -0.124 0.000 1.089 212 I CA -0.900 60.361 61.300 -0.066 0.000 1.041 212 I CB 2.252 40.186 38.000 -0.110 0.000 1.235 212 I HN 0.755 nan 8.210 nan 0.000 0.423 213 A N 6.100 128.799 122.820 -0.202 0.000 2.475 213 A HA 0.904 5.224 4.320 0.000 0.000 0.301 213 A C -1.438 175.900 177.584 -0.410 0.000 1.059 213 A CA -0.495 51.278 52.037 -0.441 0.000 0.710 213 A CB 1.988 20.664 19.000 -0.540 0.000 1.288 213 A HN 0.722 nan 8.150 nan 0.000 0.408 214 I N 1.184 121.445 120.570 -0.516 0.000 2.894 214 I HA 0.784 4.954 4.170 0.000 0.000 0.302 214 I C -1.680 174.273 176.117 -0.273 0.000 1.188 214 I CA -0.959 60.181 61.300 -0.267 0.000 1.014 214 I CB 2.170 40.144 38.000 -0.044 0.000 1.242 214 I HN 0.700 nan 8.210 nan 0.000 0.430 215 V N 5.443 125.316 119.914 -0.068 0.000 3.012 215 V HA 1.030 5.150 4.120 0.000 0.000 0.307 215 V C -0.639 175.414 176.094 -0.068 0.000 1.166 215 V CA 0.470 62.774 62.300 0.007 0.000 0.974 215 V CB 1.870 33.804 31.823 0.185 0.000 1.040 215 V HN 1.068 nan 8.190 nan 0.000 0.428 216 G N 3.159 111.805 108.800 -0.257 0.000 2.441 216 G HA2 0.283 4.243 3.960 0.000 0.000 0.294 216 G HA3 0.283 4.243 3.960 0.000 0.000 0.294 216 G C -0.049 174.194 174.900 -1.094 0.000 1.393 216 G CA 0.070 44.687 45.100 -0.806 0.000 0.796 216 G HN 0.952 nan 8.290 nan 0.000 0.494 217 K N -1.086 118.334 120.400 -1.634 0.000 2.128 217 K HA -0.237 4.083 4.320 0.000 0.000 0.220 217 K C 0.290 176.615 176.600 -0.458 0.000 1.049 217 K CA 2.559 58.165 56.287 -1.134 0.000 0.948 217 K CB -0.022 32.149 32.500 -0.548 0.000 0.742 217 K HN 0.332 nan 8.250 nan 0.000 0.465 218 D N -0.604 119.600 120.400 -0.327 0.000 2.895 218 D HA 0.159 4.799 4.640 0.000 0.000 0.350 218 D C -1.368 174.885 176.300 -0.079 0.000 1.389 218 D CA 0.053 53.978 54.000 -0.125 0.000 0.812 218 D CB 1.394 42.162 40.800 -0.054 0.000 1.164 218 D HN 0.013 nan 8.370 nan 0.000 0.455 219 T N 1.938 116.420 114.554 -0.120 0.000 3.008 219 T HA 0.317 4.668 4.350 0.000 0.000 0.328 219 T C -2.754 171.947 174.700 0.001 0.000 1.020 219 T CA -1.286 60.793 62.100 -0.035 0.000 1.043 219 T CB 2.472 71.333 68.868 -0.011 0.000 1.010 219 T HN -0.082 nan 8.240 nan 0.000 0.466 220 P HA 0.132 nan 4.420 nan 0.000 0.271 220 P C 0.115 177.476 177.300 0.101 0.000 1.220 220 P CA -0.549 62.607 63.100 0.093 0.000 0.768 220 P CB 0.408 32.158 31.700 0.084 0.000 0.848 221 F N 4.599 124.547 119.950 -0.003 0.000 2.395 221 F HA -0.060 4.467 4.527 0.000 0.000 0.421 221 F C 0.266 176.015 175.800 -0.085 0.000 0.942 221 F CA 1.311 59.287 58.000 -0.040 0.000 1.107 221 F CB -0.148 38.826 39.000 -0.043 0.000 0.895 221 F HN 0.371 nan 8.300 nan 0.000 0.522 222 T N 5.904 120.148 114.554 -0.517 0.000 2.903 222 T HA 0.712 5.062 4.350 0.000 0.000 0.299 222 T C -0.617 173.621 174.700 -0.771 0.000 1.093 222 T CA -1.119 60.699 62.100 -0.470 0.000 1.002 222 T CB 1.886 70.503 68.868 -0.418 0.000 1.127 222 T HN 0.430 nan 8.240 nan 0.000 0.488 223 I N 2.013 122.247 120.570 -0.561 0.000 2.378 223 I HA 0.386 4.556 4.170 0.000 0.000 0.291 223 I C -1.262 174.587 176.117 -0.447 0.000 0.992 223 I CA -0.970 60.056 61.300 -0.458 0.000 1.154 223 I CB 1.378 39.295 38.000 -0.139 0.000 1.315 223 I HN 0.658 nan 8.210 nan 0.000 0.448 224 Y N 3.471 123.731 120.300 -0.067 0.000 2.328 224 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 224 Y C -0.043 175.842 175.900 -0.025 0.000 0.966 224 Y CA -0.965 57.114 58.100 -0.035 0.000 1.136 224 Y CB 1.192 39.631 38.460 -0.036 0.000 1.170 224 Y HN 0.440 nan 8.280 nan 0.000 0.470 225 D N 1.241 121.734 120.400 0.155 0.000 2.671 225 D HA 0.526 5.166 4.640 0.000 0.000 0.232 225 D C 0.462 176.802 176.300 0.067 0.000 1.114 225 D CA 0.401 54.449 54.000 0.081 0.000 0.858 225 D CB 2.583 43.416 40.800 0.055 0.000 1.544 225 D HN 0.726 nan 8.370 nan 0.000 0.471 226 G N 2.449 111.268 108.800 0.031 0.000 2.539 226 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 226 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 226 G C 0.974 175.887 174.900 0.021 0.000 1.233 226 G CA 0.788 45.897 45.100 0.014 0.000 0.936 226 G HN 0.508 nan 8.290 nan 0.000 0.571 227 E N 0.004 120.211 120.200 0.012 0.000 2.236 227 E HA -0.060 4.290 4.350 0.000 0.000 0.205 227 E C 2.668 179.271 176.600 0.004 0.000 1.028 227 E CA 2.909 59.311 56.400 0.003 0.000 0.827 227 E CB -0.987 28.712 29.700 -0.001 0.000 0.735 227 E HN 1.593 nan 8.360 nan 0.000 0.470 228 A N 0.703 123.537 122.820 0.024 0.000 2.178 228 A HA -0.024 4.296 4.320 0.000 0.000 0.218 228 A C 2.116 179.719 177.584 0.032 0.000 1.157 228 A CA 1.452 53.491 52.037 0.005 0.000 0.689 228 A CB -0.441 18.602 19.000 0.071 0.000 0.787 228 A HN 0.365 nan 8.150 nan 0.000 0.465 229 V N -5.274 114.695 119.914 0.092 0.000 3.477 229 V HA 0.546 4.666 4.120 0.000 0.000 0.297 229 V C 1.864 178.064 176.094 0.176 0.000 1.433 229 V CA 0.620 63.045 62.300 0.208 0.000 1.052 229 V CB -0.584 31.312 31.823 0.122 0.000 0.895 229 V HN 0.355 nan 8.190 nan 0.000 0.438 230 A N 2.680 125.531 122.820 0.053 0.000 1.917 230 A HA -0.217 4.103 4.320 0.000 0.000 0.219 230 A C 2.041 179.601 177.584 -0.039 0.000 1.182 230 A CA 2.318 54.356 52.037 0.002 0.000 0.633 230 A CB -0.586 18.398 19.000 -0.026 0.000 0.819 230 A HN 0.698 nan 8.150 nan 0.000 0.448 231 K N -0.846 119.473 120.400 -0.135 0.000 2.665 231 K HA -0.062 4.258 4.320 0.000 0.000 0.196 231 K C -0.108 176.199 176.600 -0.489 0.000 1.021 231 K CA 0.911 57.008 56.287 -0.316 0.000 1.066 231 K CB -0.654 31.586 32.500 -0.435 0.000 0.849 231 K HN 0.663 nan 8.250 nan 0.000 0.500 232 Y N -0.387 119.881 120.300 -0.053 0.000 2.540 232 Y HA 0.363 4.913 4.550 0.000 0.000 0.257 232 Y C 0.962 176.839 175.900 -0.040 0.000 1.090 232 Y CA -0.772 57.301 58.100 -0.045 0.000 1.242 232 Y CB 0.626 39.061 38.460 -0.042 0.000 1.325 232 Y HN -0.124 nan 8.280 nan 0.000 0.544 233 I N 0.000 120.619 120.570 0.082 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.321 61.300 0.035 0.000 1.566 233 I CB 0.000 38.008 38.000 0.013 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494