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 2xli_1_A DATA FIRST_RESID -1 DATA SEQUENCE FTMDHYLDIR LRPDPEFPPA QLMSVLFGKL HQALVAQGGD RIGVSFPDLD DATA SEQUENCE ESRSRLGERL RIHASADDLR ALLARPWLEG LRDHLQFGEP AVVPHPTPYR DATA SEQUENCE QVSRVQAXXX PERLRRRLMR RXXXXXXXXX XXXXXXXXXX LDLPFVTLRS DATA SEQUENCE QSTGQHFRLF IRHGPLQVTA EEGGFTCYGL SKGGFVPWF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.846 175.800 0.076 0.000 0.967 -1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 -1 F CB 0.000 39.028 39.000 0.046 0.000 1.145 0 T N 4.329 118.652 114.554 -0.385 0.000 3.067 0 T HA 0.197 4.548 4.350 0.002 0.000 0.257 0 T C 0.949 175.445 174.700 -0.340 0.000 1.105 0 T CA 0.597 62.542 62.100 -0.257 0.000 1.104 0 T CB -0.107 68.678 68.868 -0.138 0.000 0.925 0 T HN 0.487 nan 8.240 nan 0.000 0.498 1 M N 2.920 122.039 119.600 -0.801 0.000 3.512 1 M HA 0.225 4.706 4.480 0.002 0.000 0.231 1 M C 0.149 176.391 176.300 -0.098 0.000 1.345 1 M CA -0.374 54.676 55.300 -0.417 0.000 1.504 1 M CB 0.639 33.041 32.600 -0.329 0.000 1.074 1 M HN 0.189 nan 8.290 nan 0.000 0.615 2 D N -1.824 118.635 120.400 0.098 0.000 2.349 2 D HA 0.025 4.667 4.640 0.002 0.000 0.214 2 D C -0.009 176.405 176.300 0.190 0.000 1.063 2 D CA 0.299 54.452 54.000 0.255 0.000 0.847 2 D CB -0.025 40.883 40.800 0.179 0.000 0.933 2 D HN 0.330 nan 8.370 nan 0.000 0.513 3 H N -0.620 118.581 119.070 0.218 0.000 2.621 3 H HA 0.569 5.126 4.556 0.002 0.000 0.360 3 H C -0.910 174.607 175.328 0.315 0.000 1.163 3 H CA -0.776 55.404 56.048 0.220 0.000 1.194 3 H CB 1.423 31.238 29.762 0.088 0.000 1.649 3 H HN 0.094 nan 8.280 nan 0.000 0.532 4 Y N 0.408 120.819 120.300 0.185 0.000 2.638 4 Y HA 0.614 5.165 4.550 0.002 0.000 0.335 4 Y C -2.348 173.594 175.900 0.070 0.000 1.155 4 Y CA -1.440 56.704 58.100 0.074 0.000 1.046 4 Y CB 1.258 39.752 38.460 0.057 0.000 1.303 4 Y HN 0.559 nan 8.280 nan 0.000 0.460 5 L N 2.672 123.875 121.223 -0.033 0.000 2.438 5 L HA 0.581 4.923 4.340 0.002 0.000 0.270 5 L C -1.842 175.080 176.870 0.085 0.000 0.972 5 L CA -0.319 54.475 54.840 -0.076 0.000 0.831 5 L CB 1.850 43.929 42.059 0.034 0.000 1.273 5 L HN 0.753 nan 8.230 nan 0.000 0.405 6 D N 5.276 125.733 120.400 0.094 0.000 2.225 6 D HA 0.514 5.155 4.640 0.002 0.000 0.248 6 D C -0.533 175.824 176.300 0.094 0.000 1.096 6 D CA 0.497 54.572 54.000 0.125 0.000 0.863 6 D CB 1.613 42.509 40.800 0.160 0.000 1.156 6 D HN 0.421 nan 8.370 nan 0.000 0.450 7 I N 2.563 123.159 120.570 0.043 0.000 2.382 7 I HA 0.308 4.479 4.170 0.002 0.000 0.286 7 I C 0.410 176.467 176.117 -0.101 0.000 1.002 7 I CA -0.690 60.570 61.300 -0.067 0.000 1.135 7 I CB 1.398 39.388 38.000 -0.018 0.000 1.288 7 I HN -0.043 nan 8.210 nan 0.000 0.448 8 R N 4.977 125.382 120.500 -0.159 0.000 2.312 8 R HA 0.493 4.835 4.340 0.002 0.000 0.311 8 R C -1.023 175.204 176.300 -0.123 0.000 1.004 8 R CA -1.148 54.891 56.100 -0.102 0.000 0.902 8 R CB 1.518 31.773 30.300 -0.073 0.000 1.073 8 R HN 0.343 nan 8.270 nan 0.000 0.457 9 L N 4.260 125.447 121.223 -0.059 0.000 2.410 9 L HA 0.151 4.493 4.340 0.002 0.000 0.273 9 L C 0.783 177.640 176.870 -0.022 0.000 1.144 9 L CA 0.607 55.425 54.840 -0.036 0.000 0.863 9 L CB 0.208 42.264 42.059 -0.005 0.000 1.140 9 L HN 0.336 nan 8.230 nan 0.000 0.463 10 R N 5.364 125.859 120.500 -0.008 0.000 2.438 10 R HA 0.268 4.609 4.340 0.002 0.000 0.287 10 R C -1.987 174.343 176.300 0.049 0.000 1.077 10 R CA -1.632 54.475 56.100 0.013 0.000 1.034 10 R CB 0.172 30.479 30.300 0.012 0.000 0.993 10 R HN 0.445 nan 8.270 nan 0.000 0.459 11 P HA -0.036 nan 4.420 nan 0.000 0.266 11 P C -0.871 176.471 177.300 0.070 0.000 1.195 11 P CA 0.317 63.441 63.100 0.041 0.000 0.768 11 P CB 0.591 32.304 31.700 0.021 0.000 0.838 12 D N 2.578 123.024 120.400 0.077 0.000 2.591 12 D HA 0.229 4.871 4.640 0.002 0.000 0.222 12 D C -2.159 174.165 176.300 0.040 0.000 1.360 12 D CA -1.835 52.226 54.000 0.101 0.000 0.967 12 D CB 1.142 42.079 40.800 0.227 0.000 1.456 12 D HN -0.057 nan 8.370 nan 0.000 0.588 13 P HA -0.057 nan 4.420 nan 0.000 0.219 13 P C 1.169 178.392 177.300 -0.128 0.000 1.146 13 P CA 1.664 64.734 63.100 -0.049 0.000 0.808 13 P CB 0.356 32.028 31.700 -0.046 0.000 0.779 14 E N -0.795 119.278 120.200 -0.212 0.000 2.106 14 E HA -0.076 4.276 4.350 0.002 0.000 0.192 14 E C 0.487 176.615 176.600 -0.787 0.000 0.984 14 E CA 0.874 56.940 56.400 -0.557 0.000 0.806 14 E CB -0.908 nan 29.700 nan 0.000 0.750 14 E HN 0.279 nan 8.360 nan 0.000 0.458 15 F N 0.123 120.057 119.950 -0.026 0.000 2.539 15 F HA 0.460 4.989 4.527 0.003 0.000 0.318 15 F C -2.419 173.350 175.800 -0.051 0.000 1.135 15 F CA -3.177 54.791 58.000 -0.054 0.000 0.915 15 F CB 2.491 41.430 39.000 -0.101 0.000 1.176 15 F HN -0.160 nan 8.300 nan 0.000 0.440 16 P HA 0.156 nan 4.420 nan 0.000 0.272 16 P C -2.324 174.994 177.300 0.030 0.000 1.223 16 P CA -1.302 61.823 63.100 0.041 0.000 0.784 16 P CB 0.873 32.580 31.700 0.011 0.000 0.923 17 P HA -0.245 nan 4.420 nan 0.000 0.216 17 P C 1.545 178.821 177.300 -0.039 0.000 1.154 17 P CA 2.422 65.515 63.100 -0.012 0.000 0.865 17 P CB -0.483 31.206 31.700 -0.019 0.000 0.789 18 A N -0.413 122.363 122.820 -0.073 0.000 1.908 18 A HA -0.306 4.016 4.320 0.002 0.000 0.218 18 A C 2.413 179.935 177.584 -0.104 0.000 1.181 18 A CA 2.073 54.030 52.037 -0.133 0.000 0.627 18 A CB -1.472 17.411 19.000 -0.195 0.000 0.818 18 A HN 0.237 nan 8.150 nan 0.000 0.445 19 Q N -1.240 118.523 119.800 -0.061 0.000 2.079 19 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 19 Q C 1.939 177.884 176.000 -0.091 0.000 0.974 19 Q CA 1.279 57.047 55.803 -0.058 0.000 0.840 19 Q CB -0.182 28.554 28.738 -0.004 0.000 0.898 19 Q HN 0.450 nan 8.270 nan 0.000 0.430 20 L N 0.370 121.538 121.223 -0.092 0.000 2.012 20 L HA -0.194 4.147 4.340 0.002 0.000 0.210 20 L C 2.418 179.259 176.870 -0.049 0.000 1.073 20 L CA 1.826 56.588 54.840 -0.130 0.000 0.748 20 L CB -0.771 41.230 42.059 -0.098 0.000 0.891 20 L HN 0.415 nan 8.230 nan 0.000 0.431 21 M N -1.374 118.223 119.600 -0.006 0.000 2.159 21 M HA -0.148 4.333 4.480 0.002 0.000 0.263 21 M C 2.334 178.706 176.300 0.119 0.000 1.063 21 M CA 1.612 56.956 55.300 0.073 0.000 1.110 21 M CB -0.419 32.216 32.600 0.059 0.000 1.374 21 M HN 0.156 nan 8.290 nan 0.000 0.411 22 S N -0.448 115.276 115.700 0.039 0.000 2.356 22 S HA -0.129 4.342 4.470 0.002 0.000 0.223 22 S C 1.922 176.605 174.600 0.138 0.000 1.032 22 S CA 1.623 59.867 58.200 0.074 0.000 1.005 22 S CB -0.740 62.454 63.200 -0.010 0.000 0.867 22 S HN 0.420 nan 8.310 nan 0.000 0.449 23 V N 2.192 122.137 119.914 0.052 0.000 2.287 23 V HA -0.168 3.953 4.120 0.002 0.000 0.248 23 V C 2.299 178.464 176.094 0.119 0.000 1.053 23 V CA 1.715 64.042 62.300 0.046 0.000 1.027 23 V CB -0.777 31.003 31.823 -0.071 0.000 0.646 23 V HN 0.369 nan 8.190 nan 0.000 0.447 24 L N -0.349 120.953 121.223 0.131 0.000 2.012 24 L HA -0.190 4.151 4.340 0.002 0.000 0.210 24 L C 2.167 179.237 176.870 0.334 0.000 1.073 24 L CA 2.158 57.118 54.840 0.200 0.000 0.748 24 L CB -0.943 41.221 42.059 0.174 0.000 0.891 24 L HN 0.301 nan 8.230 nan 0.000 0.431 25 F N 0.510 120.583 119.950 0.205 0.000 2.134 25 F HA -0.042 4.486 4.527 0.002 0.000 0.299 25 F C 2.263 178.223 175.800 0.267 0.000 1.097 25 F CA 1.667 59.818 58.000 0.253 0.000 1.264 25 F CB -0.965 38.188 39.000 0.254 0.000 1.001 25 F HN 0.175 nan 8.300 nan 0.000 0.479 26 G N 0.104 109.092 108.800 0.314 0.000 2.422 26 G HA2 -0.231 3.731 3.960 0.002 0.000 0.218 26 G HA3 -0.231 3.731 3.960 0.002 0.000 0.218 26 G C 1.827 176.842 174.900 0.193 0.000 1.146 26 G CA 0.637 45.885 45.100 0.246 0.000 0.769 26 G HN 0.160 nan 8.290 nan 0.000 0.547 27 K N -0.061 120.468 120.400 0.214 0.000 2.057 27 K HA 0.053 4.374 4.320 0.002 0.000 0.206 27 K C 2.375 179.173 176.600 0.330 0.000 1.050 27 K CA 0.505 56.954 56.287 0.271 0.000 0.935 27 K CB -0.774 31.903 32.500 0.295 0.000 0.715 27 K HN 0.352 nan 8.250 nan 0.000 0.439 28 L N 1.158 122.555 121.223 0.290 0.000 2.079 28 L HA -0.199 4.142 4.340 0.002 0.000 0.210 28 L C 2.420 179.137 176.870 -0.256 0.000 1.081 28 L CA 1.984 56.749 54.840 -0.126 0.000 0.752 28 L CB -0.800 41.186 42.059 -0.121 0.000 0.896 28 L HN 0.286 nan 8.230 nan 0.000 0.433 29 H N 0.087 118.974 119.070 -0.306 0.000 2.319 29 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 29 H C 2.183 177.331 175.328 -0.300 0.000 1.092 29 H CA 2.386 58.191 56.048 -0.405 0.000 1.302 29 H CB -0.286 29.220 29.762 -0.428 0.000 1.373 29 H HN 0.694 nan 8.280 nan 0.000 0.497 30 Q N -0.454 119.126 119.800 -0.366 0.000 2.167 30 Q HA -0.018 4.323 4.340 0.002 0.000 0.202 30 Q C 2.347 178.195 176.000 -0.254 0.000 0.970 30 Q CA 1.208 56.798 55.803 -0.355 0.000 0.855 30 Q CB -0.304 28.350 28.738 -0.139 0.000 0.911 30 Q HN 0.446 nan 8.270 nan 0.000 0.438 31 A N 0.827 123.517 122.820 -0.217 0.000 1.969 31 A HA -0.066 4.256 4.320 0.002 0.000 0.218 31 A C 2.004 179.384 177.584 -0.339 0.000 1.169 31 A CA 0.841 52.709 52.037 -0.282 0.000 0.635 31 A CB -0.271 18.393 19.000 -0.561 0.000 0.810 31 A HN 0.337 nan 8.150 nan 0.000 0.445 32 L N -0.077 120.933 121.223 -0.355 0.000 2.072 32 L HA -0.090 4.252 4.340 0.002 0.000 0.205 32 L C 2.763 179.496 176.870 -0.229 0.000 1.079 32 L CA 1.964 56.633 54.840 -0.283 0.000 0.752 32 L CB -0.684 41.227 42.059 -0.246 0.000 0.906 32 L HN 0.410 nan 8.230 nan 0.000 0.436 33 V N -3.032 116.708 119.914 -0.290 0.000 2.626 33 V HA -0.092 4.030 4.120 0.002 0.000 0.252 33 V C 2.356 178.351 176.094 -0.166 0.000 1.067 33 V CA 1.370 63.530 62.300 -0.233 0.000 1.081 33 V CB -1.301 30.329 31.823 -0.321 0.000 0.686 33 V HN 0.263 nan 8.190 nan 0.000 0.468 34 A N -0.185 122.533 122.820 -0.170 0.000 1.930 34 A HA -0.119 4.203 4.320 0.002 0.000 0.215 34 A C 2.223 179.743 177.584 -0.107 0.000 1.176 34 A CA 1.679 53.645 52.037 -0.119 0.000 0.632 34 A CB -0.559 18.379 19.000 -0.105 0.000 0.819 34 A HN 0.582 nan 8.150 nan 0.000 0.445 35 Q N -1.009 118.710 119.800 -0.134 0.000 2.050 35 Q HA 0.084 4.426 4.340 0.002 0.000 0.202 35 Q C 1.460 177.409 176.000 -0.085 0.000 0.980 35 Q CA 2.391 58.124 55.803 -0.116 0.000 0.840 35 Q CB -0.407 28.241 28.738 -0.150 0.000 0.898 35 Q HN 1.060 nan 8.270 nan 0.000 0.424 36 G N -2.170 106.578 108.800 -0.085 0.000 2.217 36 G HA2 -0.216 3.745 3.960 0.002 0.000 0.246 36 G HA3 -0.216 3.745 3.960 0.002 0.000 0.246 36 G C 0.436 175.315 174.900 -0.035 0.000 0.990 36 G CA 0.264 45.330 45.100 -0.057 0.000 0.627 36 G HN 0.780 nan 8.290 nan 0.000 0.522 37 G N 0.064 108.843 108.800 -0.035 0.000 2.510 37 G HA2 0.523 4.484 3.960 0.002 0.000 0.280 37 G HA3 0.523 4.484 3.960 0.002 0.000 0.280 37 G C 0.329 175.244 174.900 0.024 0.000 1.386 37 G CA 0.743 45.839 45.100 -0.007 0.000 1.047 37 G HN 0.800 nan 8.290 nan 0.000 0.527 38 D N -2.378 118.060 120.400 0.063 0.000 2.712 38 D HA 0.135 4.776 4.640 0.002 0.000 0.300 38 D C 0.803 177.246 176.300 0.239 0.000 1.521 38 D CA -0.420 53.662 54.000 0.136 0.000 0.790 38 D CB 0.393 41.262 40.800 0.115 0.000 1.155 38 D HN 0.187 nan 8.370 nan 0.000 0.456 39 R N 0.039 120.632 120.500 0.156 0.000 2.613 39 R HA 0.480 4.821 4.340 0.002 0.000 0.361 39 R C -0.359 175.941 176.300 0.001 0.000 1.072 39 R CA 0.031 56.232 56.100 0.169 0.000 1.089 39 R CB 0.507 30.857 30.300 0.082 0.000 1.343 39 R HN 0.190 nan 8.270 nan 0.000 0.571 40 I N 0.045 120.559 120.570 -0.094 0.000 2.418 40 I HA 0.492 4.663 4.170 0.002 0.000 0.287 40 I C 0.384 176.206 176.117 -0.491 0.000 1.008 40 I CA -0.821 60.331 61.300 -0.247 0.000 1.104 40 I CB 2.179 40.085 38.000 -0.158 0.000 1.264 40 I HN 0.080 nan 8.210 nan 0.000 0.438 41 G N 4.758 113.144 108.800 -0.689 0.000 2.568 41 G HA2 0.792 4.754 3.960 0.002 0.000 0.313 41 G HA3 0.792 4.754 3.960 0.002 0.000 0.313 41 G C -0.809 174.062 174.900 -0.048 0.000 1.227 41 G CA -0.607 44.079 45.100 -0.690 0.000 0.979 41 G HN 0.510 nan 8.290 nan 0.000 0.486 42 V N -2.115 117.879 119.914 0.134 0.000 3.126 42 V HA 0.988 5.109 4.120 0.002 0.000 0.314 42 V C -0.127 176.146 176.094 0.299 0.000 1.138 42 V CA -0.346 62.080 62.300 0.209 0.000 1.034 42 V CB 1.423 33.345 31.823 0.165 0.000 1.075 42 V HN 1.667 nan 8.190 nan 0.000 0.442 43 S N 0.165 115.973 115.700 0.180 0.000 2.567 43 S HA 0.741 5.212 4.470 0.002 0.000 0.270 43 S C -1.418 173.257 174.600 0.126 0.000 1.152 43 S CA -0.616 57.827 58.200 0.405 0.000 0.835 43 S CB 1.424 64.999 63.200 0.624 0.000 1.115 43 S HN 0.853 nan 8.310 nan 0.000 0.459 44 F N 1.932 122.232 119.950 0.584 0.000 2.366 44 F HA 0.438 4.966 4.527 0.001 0.000 0.357 44 F C -1.723 174.173 175.800 0.161 0.000 1.107 44 F CA -2.069 56.091 58.000 0.267 0.000 1.208 44 F CB 1.789 40.917 39.000 0.213 0.000 1.464 44 F HN 0.412 nan 8.300 nan 0.000 0.501 45 P HA -0.164 nan 4.420 nan 0.000 0.223 45 P C 0.354 177.596 177.300 -0.096 0.000 1.144 45 P CA 1.404 64.328 63.100 -0.293 0.000 0.783 45 P CB 0.372 31.797 31.700 -0.459 0.000 0.771 46 D N -0.811 119.608 120.400 0.033 0.000 2.395 46 D HA 0.087 4.729 4.640 0.002 0.000 0.213 46 D C 0.870 177.206 176.300 0.060 0.000 1.110 46 D CA -0.473 53.547 54.000 0.033 0.000 0.835 46 D CB -0.281 40.530 40.800 0.018 0.000 0.965 46 D HN 0.130 nan 8.370 nan 0.000 0.505 47 L N 1.533 122.812 121.223 0.093 0.000 2.667 47 L HA -0.054 4.287 4.340 0.002 0.000 0.296 47 L C -0.034 176.839 176.870 0.004 0.000 1.252 47 L CA 0.851 55.702 54.840 0.018 0.000 0.891 47 L CB 0.476 42.475 42.059 -0.101 0.000 1.141 47 L HN -0.197 nan 8.230 nan 0.000 0.501 48 D N 3.824 124.209 120.400 -0.024 0.000 2.462 48 D HA 0.136 4.777 4.640 0.002 0.000 0.249 48 D C 0.597 176.880 176.300 -0.029 0.000 1.117 48 D CA -0.188 53.801 54.000 -0.018 0.000 0.900 48 D CB 0.984 41.774 40.800 -0.017 0.000 1.039 48 D HN 0.793 nan 8.370 nan 0.000 0.516 49 E N 0.316 120.498 120.200 -0.030 0.000 2.118 49 E HA -0.192 4.159 4.350 0.002 0.000 0.195 49 E C 2.014 178.607 176.600 -0.011 0.000 0.992 49 E CA 1.295 57.679 56.400 -0.026 0.000 0.804 49 E CB 0.318 29.997 29.700 -0.034 0.000 0.741 49 E HN 0.431 nan 8.360 nan 0.000 0.458 50 S N 0.669 116.363 115.700 -0.009 0.000 2.368 50 S HA -0.143 4.328 4.470 0.002 0.000 0.225 50 S C 1.719 176.319 174.600 -0.001 0.000 1.030 50 S CA 0.845 59.043 58.200 -0.003 0.000 0.999 50 S CB -0.119 63.080 63.200 -0.002 0.000 0.844 50 S HN 0.142 nan 8.310 nan 0.000 0.459 51 R N 0.830 121.327 120.500 -0.006 0.000 2.466 51 R HA 0.362 4.704 4.340 0.002 0.000 0.279 51 R C -0.063 176.230 176.300 -0.011 0.000 0.976 51 R CA 0.312 56.409 56.100 -0.007 0.000 1.081 51 R CB 0.056 30.348 30.300 -0.013 0.000 1.215 51 R HN 0.344 nan 8.270 nan 0.000 0.546 52 S N 1.362 117.059 115.700 -0.006 0.000 3.486 52 S HA -0.209 4.262 4.470 0.002 0.000 0.371 52 S C -0.030 174.528 174.600 -0.070 0.000 1.001 52 S CA 0.936 59.135 58.200 -0.002 0.000 1.164 52 S CB -0.945 62.294 63.200 0.065 0.000 0.911 52 S HN 0.440 nan 8.310 nan 0.000 0.472 53 R N -0.194 120.254 120.500 -0.087 0.000 2.494 53 R HA 0.471 4.813 4.340 0.002 0.000 0.305 53 R C 1.213 177.430 176.300 -0.139 0.000 0.959 53 R CA -0.788 55.232 56.100 -0.134 0.000 0.864 53 R CB 0.588 30.833 30.300 -0.092 0.000 1.159 53 R HN 0.238 nan 8.270 nan 0.000 0.446 54 L N 2.168 123.264 121.223 -0.212 0.000 2.291 54 L HA 0.093 4.435 4.340 0.002 0.000 0.214 54 L C 1.065 177.932 176.870 -0.006 0.000 1.120 54 L CA 1.062 55.766 54.840 -0.227 0.000 0.799 54 L CB -0.356 41.401 42.059 -0.504 0.000 0.925 54 L HN 1.022 nan 8.230 nan 0.000 0.446 55 G N 0.073 108.867 108.800 -0.010 0.000 2.710 55 G HA2 -0.258 3.704 3.960 0.002 0.000 0.668 55 G HA3 -0.258 3.704 3.960 0.002 0.000 0.668 55 G C -0.026 174.911 174.900 0.061 0.000 1.320 55 G CA -0.218 44.904 45.100 0.037 0.000 0.860 55 G HN 0.115 nan 8.290 nan 0.000 0.538 56 E N -0.239 119.988 120.200 0.045 0.000 2.489 56 E HA 0.209 4.561 4.350 0.002 0.000 0.193 56 E C 1.182 177.809 176.600 0.045 0.000 1.057 56 E CA 0.381 56.802 56.400 0.035 0.000 0.866 56 E CB 0.112 29.818 29.700 0.011 0.000 0.916 56 E HN 0.466 nan 8.360 nan 0.000 0.500 57 R N 0.268 120.813 120.500 0.076 0.000 2.561 57 R HA 0.395 4.736 4.340 0.002 0.000 0.297 57 R C -1.696 174.625 176.300 0.035 0.000 0.969 57 R CA -1.007 55.116 56.100 0.039 0.000 0.879 57 R CB 1.144 31.442 30.300 -0.002 0.000 1.178 57 R HN 0.031 nan 8.270 nan 0.000 0.445 58 L N 4.021 125.224 121.223 -0.035 0.000 2.305 58 L HA 0.502 4.844 4.340 0.002 0.000 0.284 58 L C -0.728 176.068 176.870 -0.124 0.000 1.013 58 L CA -0.282 54.444 54.840 -0.191 0.000 0.819 58 L CB 1.287 43.297 42.059 -0.082 0.000 1.227 58 L HN 0.546 nan 8.230 nan 0.000 0.417 59 R N 5.547 125.934 120.500 -0.189 0.000 2.294 59 R HA 0.626 4.967 4.340 0.002 0.000 0.319 59 R C -1.233 174.959 176.300 -0.181 0.000 0.984 59 R CA -0.530 55.483 56.100 -0.145 0.000 0.861 59 R CB 0.827 30.990 30.300 -0.228 0.000 1.104 59 R HN 0.769 nan 8.270 nan 0.000 0.451 60 I N 4.860 125.356 120.570 -0.124 0.000 2.336 60 I HA 0.262 4.433 4.170 0.002 0.000 0.292 60 I C -0.022 175.997 176.117 -0.163 0.000 0.991 60 I CA -0.696 60.548 61.300 -0.094 0.000 1.227 60 I CB 1.227 39.227 38.000 0.000 0.000 1.366 60 I HN 0.504 nan 8.210 nan 0.000 0.466 61 H N 5.475 124.575 119.070 0.049 0.000 2.457 61 H HA 0.838 5.395 4.556 0.002 0.000 0.335 61 H C -0.437 174.882 175.328 -0.015 0.000 1.115 61 H CA -0.627 55.476 56.048 0.091 0.000 1.219 61 H CB 2.055 31.880 29.762 0.105 0.000 1.471 61 H HN 0.768 nan 8.280 nan 0.000 0.491 62 A N 1.808 124.721 122.820 0.154 0.000 2.490 62 A HA 0.356 4.677 4.320 0.002 0.000 0.292 62 A C -0.355 177.275 177.584 0.076 0.000 1.047 62 A CA -0.458 51.608 52.037 0.048 0.000 0.632 62 A CB 0.475 19.468 19.000 -0.011 0.000 1.323 62 A HN 0.678 nan 8.150 nan 0.000 0.448 63 S N 0.239 115.943 115.700 0.005 0.000 2.589 63 S HA 0.501 4.972 4.470 0.002 0.000 0.265 63 S C 1.444 175.977 174.600 -0.113 0.000 1.342 63 S CA 0.350 58.544 58.200 -0.009 0.000 1.005 63 S CB 1.033 64.206 63.200 -0.045 0.000 0.909 63 S HN 2.258 nan 8.310 nan 0.000 0.555 64 A N 0.927 123.548 122.820 -0.332 0.000 1.940 64 A HA -0.124 4.197 4.320 0.002 0.000 0.219 64 A C 1.754 179.166 177.584 -0.287 0.000 1.176 64 A CA 1.909 53.551 52.037 -0.659 0.000 0.631 64 A CB -1.008 17.508 19.000 -0.807 0.000 0.814 64 A HN 0.874 nan 8.150 nan 0.000 0.446 65 D N -0.254 120.040 120.400 -0.175 0.000 2.162 65 D HA -0.063 4.579 4.640 0.002 0.000 0.205 65 D C 1.334 177.580 176.300 -0.089 0.000 0.964 65 D CA 1.041 54.974 54.000 -0.112 0.000 0.847 65 D CB -0.386 40.366 40.800 -0.081 0.000 0.988 65 D HN 0.343 nan 8.370 nan 0.000 0.480 66 D N 0.331 120.683 120.400 -0.081 0.000 2.144 66 D HA -0.105 4.537 4.640 0.002 0.000 0.200 66 D C 2.158 178.411 176.300 -0.077 0.000 0.978 66 D CA 0.286 54.243 54.000 -0.071 0.000 0.833 66 D CB -0.112 40.653 40.800 -0.058 0.000 0.961 66 D HN 0.105 nan 8.370 nan 0.000 0.470 67 L N 1.062 122.241 121.223 -0.073 0.000 2.017 67 L HA -0.090 4.251 4.340 0.002 0.000 0.208 67 L C 2.314 179.150 176.870 -0.057 0.000 1.073 67 L CA 1.568 56.374 54.840 -0.056 0.000 0.745 67 L CB -0.312 41.728 42.059 -0.031 0.000 0.894 67 L HN -0.160 nan 8.230 nan 0.000 0.432 68 R N -0.945 119.509 120.500 -0.076 0.000 2.073 68 R HA -0.164 4.178 4.340 0.002 0.000 0.234 68 R C 2.207 178.479 176.300 -0.047 0.000 1.134 68 R CA 1.456 57.517 56.100 -0.064 0.000 0.952 68 R CB -0.476 29.776 30.300 -0.079 0.000 0.850 68 R HN 0.532 nan 8.270 nan 0.000 0.433 69 A N 1.261 124.048 122.820 -0.055 0.000 1.908 69 A HA -0.168 4.153 4.320 0.002 0.000 0.218 69 A C 2.079 179.632 177.584 -0.051 0.000 1.181 69 A CA 1.061 53.068 52.037 -0.050 0.000 0.627 69 A CB -0.663 18.302 19.000 -0.058 0.000 0.818 69 A HN 0.349 nan 8.150 nan 0.000 0.445 70 L N -0.226 120.950 121.223 -0.078 0.000 2.083 70 L HA -0.089 4.253 4.340 0.002 0.000 0.209 70 L C 2.059 178.922 176.870 -0.012 0.000 1.083 70 L CA 1.825 56.583 54.840 -0.137 0.000 0.752 70 L CB -0.720 41.219 42.059 -0.200 0.000 0.899 70 L HN 0.468 nan 8.230 nan 0.000 0.433 71 L N -0.632 120.631 121.223 0.067 0.000 2.418 71 L HA 0.007 4.349 4.340 0.002 0.000 0.218 71 L C 2.634 179.568 176.870 0.106 0.000 1.125 71 L CA 0.530 55.471 54.840 0.167 0.000 0.835 71 L CB -0.617 41.477 42.059 0.059 0.000 0.953 71 L HN 0.217 nan 8.230 nan 0.000 0.454 72 A N 0.329 123.181 122.820 0.054 0.000 2.015 72 A HA -0.057 4.265 4.320 0.002 0.000 0.219 72 A C 1.301 178.922 177.584 0.062 0.000 1.163 72 A CA 0.450 52.504 52.037 0.028 0.000 0.646 72 A CB -0.234 18.767 19.000 0.001 0.000 0.806 72 A HN 0.290 nan 8.150 nan 0.000 0.448 73 R N 0.391 120.968 120.500 0.129 0.000 2.594 73 R HA 0.240 4.582 4.340 0.002 0.000 0.272 73 R C -2.257 174.180 176.300 0.229 0.000 1.074 73 R CA -1.400 54.800 56.100 0.168 0.000 1.105 73 R CB 0.121 30.517 30.300 0.160 0.000 1.008 73 R HN 0.149 nan 8.270 nan 0.000 0.472 74 P HA -0.019 nan 4.420 nan 0.000 0.218 74 P C 0.130 177.485 177.300 0.092 0.000 1.793 74 P CA 0.006 63.137 63.100 0.052 0.000 0.941 74 P CB -0.257 31.458 31.700 0.025 0.000 1.919 75 W N -0.313 120.974 121.300 -0.023 0.000 2.942 75 W HA 0.146 4.808 4.660 0.003 0.000 0.263 75 W C -0.335 176.192 176.519 0.014 0.000 1.296 75 W CA -0.049 57.287 57.345 -0.014 0.000 1.504 75 W CB -0.732 28.712 29.460 -0.027 0.000 1.096 75 W HN -0.133 nan 8.180 nan 0.000 0.639 76 L N 2.255 123.057 121.223 -0.703 0.000 2.685 76 L HA 0.247 4.588 4.340 0.002 0.000 0.233 76 L C 0.547 177.270 176.870 -0.246 0.000 1.173 76 L CA -0.358 54.115 54.840 -0.612 0.000 0.961 76 L CB -1.164 40.438 42.059 -0.761 0.000 1.217 76 L HN -0.209 nan 8.230 nan 0.000 0.478 77 E N 0.611 120.723 120.200 -0.146 0.000 2.417 77 E HA 0.240 4.592 4.350 0.002 0.000 0.261 77 E C 1.154 177.729 176.600 -0.041 0.000 1.000 77 E CA 0.736 57.094 56.400 -0.070 0.000 0.919 77 E CB 0.327 30.008 29.700 -0.033 0.000 0.955 77 E HN 0.370 nan 8.360 nan 0.000 0.455 78 G N 2.967 111.750 108.800 -0.028 0.000 2.176 78 G HA2 -0.264 3.698 3.960 0.002 0.000 0.252 78 G HA3 -0.264 3.698 3.960 0.002 0.000 0.252 78 G C 0.334 175.246 174.900 0.021 0.000 1.024 78 G CA 0.511 45.609 45.100 -0.003 0.000 0.755 78 G HN 0.469 nan 8.290 nan 0.000 0.507 79 L N -1.886 119.341 121.223 0.007 0.000 3.406 79 L HA 0.437 4.779 4.340 0.002 0.000 0.309 79 L C 2.218 179.109 176.870 0.034 0.000 1.159 79 L CA 1.003 55.872 54.840 0.048 0.000 1.122 79 L CB -0.266 41.782 42.059 -0.018 0.000 1.633 79 L HN 0.155 nan 8.230 nan 0.000 0.607 80 R N 0.250 120.754 120.500 0.008 0.000 2.096 80 R HA -0.167 4.175 4.340 0.002 0.000 0.240 80 R C 1.174 177.470 176.300 -0.007 0.000 1.139 80 R CA 1.890 58.025 56.100 0.058 0.000 0.952 80 R CB -0.472 29.872 30.300 0.072 0.000 0.854 80 R HN 0.362 nan 8.270 nan 0.000 0.436 81 D N -0.295 120.061 120.400 -0.075 0.000 2.265 81 D HA -0.137 4.504 4.640 0.002 0.000 0.208 81 D C 1.411 177.575 176.300 -0.227 0.000 0.977 81 D CA 1.159 55.061 54.000 -0.164 0.000 0.871 81 D CB -0.182 40.474 40.800 -0.239 0.000 0.925 81 D HN 0.408 nan 8.370 nan 0.000 0.485 82 H N -0.838 118.203 119.070 -0.048 0.000 2.539 82 H HA 0.149 4.707 4.556 0.002 0.000 0.269 82 H C 0.121 175.379 175.328 -0.116 0.000 0.980 82 H CA 0.049 56.063 56.048 -0.058 0.000 1.152 82 H CB 0.679 30.409 29.762 -0.053 0.000 1.407 82 H HN 0.028 nan 8.280 nan 0.000 0.564 83 L N 0.563 121.725 121.223 -0.101 0.000 2.354 83 L HA 0.354 4.696 4.340 0.002 0.000 0.269 83 L C 0.071 176.702 176.870 -0.398 0.000 1.005 83 L CA -0.797 53.846 54.840 -0.327 0.000 0.819 83 L CB 2.366 44.068 42.059 -0.596 0.000 1.311 83 L HN 0.024 nan 8.230 nan 0.000 0.423 84 Q N 1.191 120.731 119.800 -0.432 0.000 2.333 84 Q HA 0.594 4.935 4.340 0.002 0.000 0.267 84 Q C -1.757 174.007 176.000 -0.394 0.000 1.012 84 Q CA -0.408 55.217 55.803 -0.296 0.000 0.824 84 Q CB 1.421 30.082 28.738 -0.129 0.000 1.290 84 Q HN 0.408 nan 8.270 nan 0.000 0.449 85 F N 1.645 121.586 119.950 -0.015 0.000 2.411 85 F HA 0.516 5.044 4.527 0.002 0.000 0.352 85 F C 0.956 176.747 175.800 -0.015 0.000 1.123 85 F CA -0.449 57.541 58.000 -0.017 0.000 1.044 85 F CB 1.618 40.600 39.000 -0.030 0.000 1.135 85 F HN 0.628 nan 8.300 nan 0.000 0.461 86 G N 2.206 111.102 108.800 0.161 0.000 2.651 86 G HA2 0.338 4.300 3.960 0.002 0.000 0.260 86 G HA3 0.338 4.300 3.960 0.002 0.000 0.260 86 G C -0.637 174.298 174.900 0.059 0.000 1.216 86 G CA -0.625 44.526 45.100 0.085 0.000 0.913 86 G HN 0.624 nan 8.290 nan 0.000 0.535 87 E N 0.486 120.681 120.200 -0.009 0.000 2.266 87 E HA 0.261 4.612 4.350 0.002 0.000 0.277 87 E C -2.341 174.186 176.600 -0.121 0.000 1.018 87 E CA -1.572 54.804 56.400 -0.040 0.000 0.840 87 E CB 1.195 30.878 29.700 -0.028 0.000 1.082 87 E HN 0.164 nan 8.360 nan 0.000 0.395 88 P HA -0.007 nan 4.420 nan 0.000 0.261 88 P C -1.279 175.956 177.300 -0.108 0.000 1.183 88 P CA 0.488 63.522 63.100 -0.110 0.000 0.761 88 P CB 0.550 32.231 31.700 -0.031 0.000 0.785 89 A N 2.988 125.672 122.820 -0.228 0.000 2.556 89 A HA 0.545 4.866 4.320 0.002 0.000 0.294 89 A C -0.861 176.636 177.584 -0.145 0.000 1.091 89 A CA -0.673 51.265 52.037 -0.166 0.000 0.704 89 A CB 1.158 20.029 19.000 -0.216 0.000 1.300 89 A HN 0.267 nan 8.150 nan 0.000 0.406 90 V N 2.004 121.796 119.914 -0.203 0.000 2.555 90 V HA 0.315 4.436 4.120 0.002 0.000 0.286 90 V C 0.888 177.000 176.094 0.030 0.000 1.044 90 V CA 0.024 62.140 62.300 -0.305 0.000 1.026 90 V CB 0.907 32.581 31.823 -0.250 0.000 0.981 90 V HN 1.066 nan 8.190 nan 0.000 0.480 91 V N 5.207 125.173 119.914 0.087 0.000 3.032 91 V HA 0.270 4.392 4.120 0.002 0.000 0.307 91 V C -1.522 174.453 176.094 -0.198 0.000 1.097 91 V CA -1.195 61.047 62.300 -0.096 0.000 1.191 91 V CB -0.285 31.506 31.823 -0.053 0.000 0.964 91 V HN 0.801 nan 8.190 nan 0.000 0.494 92 P HA 0.255 nan 4.420 nan 0.000 0.273 92 P C -0.846 176.361 177.300 -0.155 0.000 1.250 92 P CA 0.315 63.216 63.100 -0.333 0.000 0.793 92 P CB 0.325 31.719 31.700 -0.509 0.000 1.011 93 H N -1.343 117.627 119.070 -0.167 0.000 3.085 93 H HA 0.467 5.024 4.556 0.002 0.000 0.356 93 H C -2.662 172.625 175.328 -0.068 0.000 1.178 93 H CA -1.611 54.376 56.048 -0.102 0.000 1.214 93 H CB 0.199 29.938 29.762 -0.039 0.000 1.881 93 H HN 0.276 nan 8.280 nan 0.000 0.538 94 P HA 0.379 nan 4.420 nan 0.000 0.278 94 P C -0.517 176.745 177.300 -0.062 0.000 1.258 94 P CA -0.301 62.820 63.100 0.035 0.000 0.811 94 P CB 1.583 33.309 31.700 0.043 0.000 1.063 95 T N -2.937 111.534 114.554 -0.138 0.000 2.900 95 T HA 0.582 4.934 4.350 0.002 0.000 0.303 95 T C -2.986 171.517 174.700 -0.329 0.000 1.142 95 T CA -1.835 60.149 62.100 -0.193 0.000 1.007 95 T CB 1.282 70.031 68.868 -0.197 0.000 1.156 95 T HN 0.130 nan 8.240 nan 0.000 0.490 96 P HA 0.438 nan 4.420 nan 0.000 0.274 96 P C -1.245 175.885 177.300 -0.283 0.000 1.260 96 P CA -0.434 62.614 63.100 -0.088 0.000 0.793 96 P CB 0.189 31.947 31.700 0.097 0.000 1.048 97 Y N -0.844 119.537 120.300 0.134 0.000 2.536 97 Y HA 0.652 5.203 4.550 0.002 0.000 0.347 97 Y C 0.818 176.910 175.900 0.320 0.000 1.000 97 Y CA -0.668 57.551 58.100 0.199 0.000 1.051 97 Y CB 2.250 40.758 38.460 0.080 0.000 1.259 97 Y HN 0.292 nan 8.280 nan 0.000 0.468 98 R N 0.644 121.457 120.500 0.521 0.000 2.692 98 R HA 0.484 4.826 4.340 0.002 0.000 0.269 98 R C -2.051 174.212 176.300 -0.061 0.000 1.030 98 R CA -1.173 55.088 56.100 0.269 0.000 0.882 98 R CB 1.841 32.162 30.300 0.035 0.000 1.250 98 R HN 0.744 nan 8.270 nan 0.000 0.465 99 Q N 1.508 121.007 119.800 -0.501 0.000 2.271 99 Q HA 0.497 4.838 4.340 0.002 0.000 0.258 99 Q C -0.888 174.952 176.000 -0.266 0.000 0.936 99 Q CA -1.096 54.372 55.803 -0.557 0.000 0.909 99 Q CB 2.363 30.522 28.738 -0.965 0.000 1.253 99 Q HN 0.354 nan 8.270 nan 0.000 0.440 100 V N 2.607 122.431 119.914 -0.150 0.000 2.333 100 V HA 0.350 4.471 4.120 0.002 0.000 0.274 100 V C -0.415 175.637 176.094 -0.070 0.000 1.028 100 V CA -0.334 61.848 62.300 -0.197 0.000 0.851 100 V CB 0.822 32.534 31.823 -0.184 0.000 1.000 100 V HN 0.850 nan 8.190 nan 0.000 0.456 101 S N 4.102 119.748 115.700 -0.089 0.000 2.566 101 S HA 0.620 5.091 4.470 0.002 0.000 0.298 101 S C -0.205 174.397 174.600 0.004 0.000 1.083 101 S CA -0.869 57.316 58.200 -0.025 0.000 0.978 101 S CB 1.958 65.125 63.200 -0.056 0.000 1.073 101 S HN 0.785 nan 8.310 nan 0.000 0.491 102 R N 1.237 121.760 120.500 0.037 0.000 2.438 102 R HA 0.472 4.813 4.340 0.002 0.000 0.287 102 R C -1.374 174.948 176.300 0.036 0.000 1.077 102 R CA -0.072 56.053 56.100 0.042 0.000 1.034 102 R CB 0.220 30.541 30.300 0.035 0.000 0.993 102 R HN 0.440 nan 8.270 nan 0.000 0.459 103 V N 5.032 124.984 119.914 0.064 0.000 2.540 103 V HA 0.307 4.428 4.120 0.002 0.000 0.302 103 V C -0.483 175.636 176.094 0.041 0.000 1.035 103 V CA -0.671 61.650 62.300 0.034 0.000 0.873 103 V CB 1.785 33.616 31.823 0.012 0.000 0.992 103 V HN 0.837 nan 8.190 nan 0.000 0.428 104 Q N 2.613 122.412 119.800 -0.001 0.000 2.387 104 Q HA 0.894 5.236 4.340 0.002 0.000 0.273 104 Q C -0.582 175.383 176.000 -0.059 0.000 1.089 104 Q CA -0.714 55.081 55.803 -0.014 0.000 0.824 104 Q CB 3.070 31.808 28.738 0.001 0.000 1.367 104 Q HN 0.864 nan 8.270 nan 0.000 0.443 110 E N 1.765 121.960 120.200 -0.009 0.000 2.204 110 E HA -0.150 4.201 4.350 0.002 0.000 0.195 110 E C 2.072 178.668 176.600 -0.007 0.000 0.990 110 E CA 1.832 58.228 56.400 -0.006 0.000 0.821 110 E CB -0.164 29.534 29.700 -0.004 0.000 0.750 110 E HN 0.324 nan 8.360 nan 0.000 0.477 111 R N 0.783 121.279 120.500 -0.008 0.000 2.073 111 R HA 0.103 4.444 4.340 0.002 0.000 0.229 111 R C 2.768 179.062 176.300 -0.011 0.000 1.120 111 R CA 1.556 57.651 56.100 -0.009 0.000 0.967 111 R CB -1.936 28.358 30.300 -0.010 0.000 0.862 111 R HN 0.344 nan 8.270 nan 0.000 0.436 112 L N 0.356 121.572 121.223 -0.013 0.000 2.265 112 L HA 0.184 4.525 4.340 0.002 0.000 0.215 112 L C 2.877 179.740 176.870 -0.011 0.000 1.117 112 L CA 2.704 57.536 54.840 -0.013 0.000 0.782 112 L CB -2.036 40.013 42.059 -0.016 0.000 0.914 112 L HN 0.771 nan 8.230 nan 0.000 0.441 113 R N -0.356 120.138 120.500 -0.010 0.000 2.127 113 R HA 0.155 4.497 4.340 0.002 0.000 0.217 113 R C 2.664 178.960 176.300 -0.007 0.000 1.074 113 R CA 2.196 58.291 56.100 -0.008 0.000 0.991 113 R CB -1.366 28.930 30.300 -0.007 0.000 0.895 113 R HN 0.794 nan 8.270 nan 0.000 0.450 114 R N 1.135 121.631 120.500 -0.007 0.000 2.070 114 R HA -0.027 4.315 4.340 0.002 0.000 0.232 114 R C 2.362 178.658 176.300 -0.007 0.000 1.138 114 R CA 1.964 58.060 56.100 -0.006 0.000 0.936 114 R CB -1.127 29.170 30.300 -0.005 0.000 0.839 114 R HN 0.663 nan 8.270 nan 0.000 0.429 115 R N 0.158 120.653 120.500 -0.008 0.000 2.096 115 R HA -0.056 4.286 4.340 0.002 0.000 0.235 115 R C 2.722 179.018 176.300 -0.008 0.000 1.127 115 R CA 1.938 58.033 56.100 -0.009 0.000 0.968 115 R CB -0.981 29.313 30.300 -0.011 0.000 0.861 115 R HN 0.420 nan 8.270 nan 0.000 0.440 116 L N 0.061 121.279 121.223 -0.008 0.000 2.017 116 L HA -0.108 4.233 4.340 0.002 0.000 0.208 116 L C 2.546 179.413 176.870 -0.006 0.000 1.073 116 L CA 2.358 57.193 54.840 -0.007 0.000 0.745 116 L CB -1.320 40.735 42.059 -0.008 0.000 0.894 116 L HN 0.340 nan 8.230 nan 0.000 0.432 117 M N 0.045 119.641 119.600 -0.006 0.000 2.065 117 M HA -0.182 4.299 4.480 0.002 0.000 0.259 117 M C 2.844 179.142 176.300 -0.004 0.000 1.069 117 M CA 2.581 57.878 55.300 -0.005 0.000 1.110 117 M CB -0.691 31.907 32.600 -0.004 0.000 1.328 117 M HN 0.557 nan 8.290 nan 0.000 0.405 118 R N 1.154 121.652 120.500 -0.004 0.000 2.303 118 R HA -0.009 4.332 4.340 0.002 0.000 0.225 118 R C 1.277 177.574 176.300 -0.004 0.000 1.114 118 R CA 1.313 57.410 56.100 -0.004 0.000 1.007 118 R CB -1.235 29.062 30.300 -0.004 0.000 0.861 118 R HN 0.478 nan 8.270 nan 0.000 0.471 140 D N 3.709 124.027 120.400 -0.138 0.000 2.688 140 D HA 0.337 4.979 4.640 0.002 0.000 0.228 140 D C -0.953 175.368 176.300 0.034 0.000 1.116 140 D CA 0.042 54.026 54.000 -0.027 0.000 1.023 140 D CB 0.429 41.216 40.800 -0.022 0.000 1.100 140 D HN 0.080 nan 8.370 nan 0.000 0.487 141 L N 2.723 124.025 121.223 0.132 0.000 2.409 141 L HA 0.447 4.789 4.340 0.002 0.000 0.262 141 L C -2.230 174.875 176.870 0.391 0.000 0.992 141 L CA -2.098 52.872 54.840 0.216 0.000 0.817 141 L CB 2.409 44.587 42.059 0.198 0.000 1.350 141 L HN 0.009 nan 8.230 nan 0.000 0.411 142 P HA 0.318 nan 4.420 nan 0.000 0.270 142 P C -1.281 176.053 177.300 0.058 0.000 1.223 142 P CA 0.149 63.269 63.100 0.033 0.000 0.785 142 P CB 0.480 32.104 31.700 -0.126 0.000 0.923 143 F N -1.382 118.399 119.950 -0.283 0.000 2.713 143 F HA 0.589 5.117 4.527 0.002 0.000 0.311 143 F C -1.209 174.325 175.800 -0.443 0.000 1.141 143 F CA -1.565 56.152 58.000 -0.473 0.000 0.939 143 F CB 0.726 39.184 39.000 -0.902 0.000 1.325 143 F HN 0.232 nan 8.300 nan 0.000 0.453 144 V N -1.133 118.608 119.914 -0.289 0.000 2.630 144 V HA 0.794 4.916 4.120 0.002 0.000 0.305 144 V C -0.463 175.578 176.094 -0.088 0.000 1.046 144 V CA -0.590 61.562 62.300 -0.247 0.000 0.934 144 V CB 1.294 32.945 31.823 -0.288 0.000 1.003 144 V HN 0.907 nan 8.190 nan 0.000 0.451 145 T N 5.957 120.475 114.554 -0.059 0.000 2.753 145 T HA 0.660 5.011 4.350 0.002 0.000 0.297 145 T C -0.373 174.251 174.700 -0.127 0.000 0.981 145 T CA -0.116 61.937 62.100 -0.078 0.000 0.956 145 T CB 0.680 69.546 68.868 -0.003 0.000 0.936 145 T HN 0.464 nan 8.240 nan 0.000 0.463 146 L N 2.290 123.292 121.223 -0.369 0.000 2.491 146 L HA 0.691 5.032 4.340 0.002 0.000 0.264 146 L C 0.387 177.122 176.870 -0.225 0.000 1.053 146 L CA -1.057 53.566 54.840 -0.362 0.000 0.858 146 L CB 0.880 42.556 42.059 -0.638 0.000 1.519 146 L HN 0.487 nan 8.230 nan 0.000 0.508 147 R N -0.172 120.274 120.500 -0.090 0.000 2.518 147 R HA 0.316 4.657 4.340 0.002 0.000 0.296 147 R C -1.131 175.254 176.300 0.142 0.000 1.080 147 R CA -0.188 55.848 56.100 -0.106 0.000 0.922 147 R CB 1.466 31.687 30.300 -0.132 0.000 1.184 147 R HN 0.639 nan 8.270 nan 0.000 0.445 148 S N 2.426 118.285 115.700 0.266 0.000 2.515 148 S HA -0.061 4.410 4.470 0.002 0.000 0.285 148 S C 1.241 175.909 174.600 0.113 0.000 1.265 148 S CA 0.103 58.454 58.200 0.251 0.000 1.079 148 S CB 1.208 64.501 63.200 0.156 0.000 0.877 148 S HN 0.789 nan 8.310 nan 0.000 0.493 149 Q N 4.590 124.467 119.800 0.128 0.000 2.045 149 Q HA -0.176 4.165 4.340 0.002 0.000 0.206 149 Q C 1.892 177.920 176.000 0.047 0.000 0.991 149 Q CA 2.681 58.531 55.803 0.078 0.000 0.851 149 Q CB -0.304 28.481 28.738 0.078 0.000 0.911 149 Q HN 0.886 nan 8.270 nan 0.000 0.418 150 S N -0.562 115.166 115.700 0.046 0.000 2.325 150 S HA -0.139 4.332 4.470 0.002 0.000 0.214 150 S C 2.168 176.781 174.600 0.022 0.000 1.031 150 S CA 1.329 59.547 58.200 0.029 0.000 0.972 150 S CB -1.238 61.977 63.200 0.025 0.000 0.908 150 S HN 0.637 nan 8.310 nan 0.000 0.453 151 T N 0.358 114.925 114.554 0.022 0.000 2.881 151 T HA 0.135 4.487 4.350 0.002 0.000 0.270 151 T C 1.704 176.410 174.700 0.010 0.000 1.068 151 T CA 2.113 64.222 62.100 0.016 0.000 1.131 151 T CB -1.119 67.757 68.868 0.013 0.000 0.871 151 T HN 1.145 nan 8.240 nan 0.000 0.479 152 G N 0.495 109.292 108.800 -0.004 0.000 2.179 152 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 152 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 152 G C -0.028 174.819 174.900 -0.089 0.000 0.977 152 G CA 0.400 45.473 45.100 -0.046 0.000 0.641 152 G HN 0.720 nan 8.290 nan 0.000 0.533 153 Q N 0.762 120.551 119.800 -0.018 0.000 2.364 153 Q HA 0.340 4.681 4.340 0.002 0.000 0.267 153 Q C 0.037 176.047 176.000 0.017 0.000 0.999 153 Q CA 0.045 55.870 55.803 0.036 0.000 0.886 153 Q CB 0.445 29.230 28.738 0.077 0.000 1.243 153 Q HN 0.524 nan 8.270 nan 0.000 0.415 154 H N 2.870 122.027 119.070 0.146 0.000 2.489 154 H HA 0.289 4.849 4.556 0.006 0.000 0.322 154 H C -0.801 174.624 175.328 0.162 0.000 1.091 154 H CA -0.229 55.887 56.048 0.113 0.000 1.291 154 H CB 0.452 30.233 29.762 0.031 0.000 1.436 154 H HN 0.506 nan 8.280 nan 0.000 0.480 155 F N 0.175 120.189 119.950 0.107 0.000 2.563 155 F HA 0.588 5.119 4.527 0.006 0.000 0.316 155 F C -0.340 175.449 175.800 -0.019 0.000 1.076 155 F CA -1.363 56.656 58.000 0.032 0.000 0.921 155 F CB 1.260 40.266 39.000 0.011 0.000 1.209 155 F HN 0.174 nan 8.300 nan 0.000 0.462 156 R N 2.520 122.989 120.500 -0.052 0.000 2.308 156 R HA 0.470 4.811 4.340 0.002 0.000 0.305 156 R C -1.210 174.951 176.300 -0.231 0.000 1.053 156 R CA -0.904 54.985 56.100 -0.351 0.000 0.957 156 R CB 1.349 31.157 30.300 -0.821 0.000 1.022 156 R HN 0.658 nan 8.270 nan 0.000 0.461 157 L N 5.424 126.482 121.223 -0.276 0.000 2.297 157 L HA 0.386 4.728 4.340 0.002 0.000 0.277 157 L C -1.325 175.438 176.870 -0.178 0.000 1.040 157 L CA -0.633 54.147 54.840 -0.099 0.000 0.867 157 L CB 0.080 42.097 42.059 -0.070 0.000 1.244 157 L HN 0.405 nan 8.230 nan 0.000 0.433 158 F N 5.400 125.363 119.950 0.020 0.000 2.443 158 F HA 0.426 4.954 4.527 0.001 0.000 0.353 158 F C 0.625 176.406 175.800 -0.032 0.000 1.101 158 F CA 0.094 58.108 58.000 0.025 0.000 1.226 158 F CB 0.677 39.679 39.000 0.003 0.000 1.140 158 F HN 0.300 nan 8.300 nan 0.000 0.557 159 I N 3.873 124.496 120.570 0.088 0.000 2.465 159 I HA 0.422 4.593 4.170 0.002 0.000 0.291 159 I C -0.384 175.741 176.117 0.014 0.000 1.014 159 I CA -0.853 60.435 61.300 -0.020 0.000 1.093 159 I CB 2.092 39.981 38.000 -0.185 0.000 1.267 159 I HN 0.538 nan 8.210 nan 0.000 0.431 160 R N 4.748 125.237 120.500 -0.018 0.000 2.494 160 R HA 0.461 4.803 4.340 0.002 0.000 0.305 160 R C -1.286 174.959 176.300 -0.091 0.000 0.959 160 R CA -0.784 55.313 56.100 -0.005 0.000 0.864 160 R CB 1.072 31.365 30.300 -0.011 0.000 1.159 160 R HN 0.568 nan 8.270 nan 0.000 0.446 161 H N 1.975 120.995 119.070 -0.082 0.000 2.761 161 H HA 0.265 4.822 4.556 0.003 0.000 0.284 161 H C 0.696 175.920 175.328 -0.175 0.000 1.105 161 H CA 0.494 56.453 56.048 -0.148 0.000 1.352 161 H CB 1.601 31.204 29.762 -0.264 0.000 1.423 161 H HN 0.862 nan 8.280 nan 0.000 0.464 162 G N 3.753 112.498 108.800 -0.092 0.000 2.684 162 G HA2 0.149 4.110 3.960 0.002 0.000 0.255 162 G HA3 0.149 4.110 3.960 0.002 0.000 0.255 162 G C -2.166 172.692 174.900 -0.070 0.000 1.219 162 G CA -1.256 43.795 45.100 -0.081 0.000 0.901 162 G HN 0.421 nan 8.290 nan 0.000 0.548 163 P HA 0.063 nan 4.420 nan 0.000 0.265 163 P C 0.144 177.461 177.300 0.028 0.000 1.193 163 P CA 0.054 63.148 63.100 -0.010 0.000 0.765 163 P CB 0.636 32.347 31.700 0.018 0.000 0.823 164 L N 2.993 124.215 121.223 -0.000 0.000 2.485 164 L HA 0.121 4.462 4.340 0.002 0.000 0.275 164 L C 1.277 178.207 176.870 0.101 0.000 1.207 164 L CA 0.426 55.295 54.840 0.049 0.000 0.855 164 L CB -0.304 41.770 42.059 0.024 0.000 1.114 164 L HN 0.528 nan 8.230 nan 0.000 0.485 165 Q N 0.955 120.848 119.800 0.154 0.000 2.501 165 Q HA 0.384 4.725 4.340 0.002 0.000 0.288 165 Q C -0.118 175.967 176.000 0.142 0.000 1.051 165 Q CA -0.986 54.888 55.803 0.119 0.000 0.788 165 Q CB 1.773 30.563 28.738 0.088 0.000 1.469 165 Q HN 0.215 nan 8.270 nan 0.000 0.416 166 V N 0.245 120.212 119.914 0.090 0.000 2.307 166 V HA -0.102 4.019 4.120 0.002 0.000 0.245 166 V C 1.223 177.430 176.094 0.188 0.000 1.045 166 V CA 2.235 64.600 62.300 0.109 0.000 1.024 166 V CB -0.667 31.186 31.823 0.050 0.000 0.651 166 V HN 0.977 nan 8.190 nan 0.000 0.449 167 T N -2.228 112.342 114.554 0.027 0.000 2.910 167 T HA 0.797 5.148 4.350 0.002 0.000 0.287 167 T C -0.535 173.835 174.700 -0.550 0.000 1.050 167 T CA -0.221 61.760 62.100 -0.197 0.000 1.011 167 T CB 2.190 70.942 68.868 -0.194 0.000 1.195 167 T HN 0.403 nan 8.240 nan 0.000 0.540 168 A N 1.114 123.371 122.820 -0.938 0.000 2.312 168 A HA 0.677 4.998 4.320 0.002 0.000 0.326 168 A C 0.200 177.481 177.584 -0.504 0.000 1.172 168 A CA -0.873 50.652 52.037 -0.853 0.000 0.821 168 A CB 0.449 18.858 19.000 -0.986 0.000 1.166 168 A HN 0.855 nan 8.150 nan 0.000 0.493 169 E N 1.474 121.356 120.200 -0.530 0.000 2.250 169 E HA 0.312 4.663 4.350 0.002 0.000 0.265 169 E C -0.826 175.753 176.600 -0.034 0.000 1.033 169 E CA -0.658 55.588 56.400 -0.257 0.000 0.888 169 E CB 0.989 30.530 29.700 -0.264 0.000 1.151 169 E HN 0.689 nan 8.360 nan 0.000 0.412 170 E N -0.123 120.072 120.200 -0.007 0.000 2.373 170 E HA 0.436 4.787 4.350 0.002 0.000 0.267 170 E C -0.186 176.437 176.600 0.039 0.000 1.032 170 E CA 0.424 56.845 56.400 0.034 0.000 0.889 170 E CB 0.968 30.679 29.700 0.017 0.000 0.984 170 E HN 0.631 nan 8.360 nan 0.000 0.425 171 G N 0.489 109.305 108.800 0.027 0.000 2.340 171 G HA2 0.454 4.415 3.960 0.002 0.000 0.300 171 G HA3 0.454 4.415 3.960 0.002 0.000 0.300 171 G C -0.707 174.113 174.900 -0.133 0.000 1.488 171 G CA -0.431 44.641 45.100 -0.046 0.000 0.878 171 G HN 0.655 nan 8.290 nan 0.000 0.618 172 G N -1.511 107.166 108.800 -0.205 0.000 2.938 172 G HA2 0.863 4.824 3.960 0.002 0.000 0.258 172 G HA3 0.863 4.824 3.960 0.002 0.000 0.258 172 G C -1.396 173.210 174.900 -0.490 0.000 1.356 172 G CA -1.022 43.979 45.100 -0.166 0.000 1.052 172 G HN 0.667 nan 8.290 nan 0.000 0.550 173 F N -1.234 118.758 119.950 0.069 0.000 2.588 173 F HA 0.434 4.962 4.527 0.001 0.000 0.310 173 F C 0.736 176.585 175.800 0.081 0.000 1.082 173 F CA -0.741 57.307 58.000 0.080 0.000 0.929 173 F CB 2.125 41.180 39.000 0.091 0.000 1.254 173 F HN 0.337 nan 8.300 nan 0.000 0.455 174 T N 0.448 115.168 114.554 0.278 0.000 2.724 174 T HA -0.049 4.302 4.350 0.002 0.000 0.324 174 T C 1.091 175.923 174.700 0.220 0.000 1.071 174 T CA -0.053 62.192 62.100 0.241 0.000 1.061 174 T CB 0.349 69.391 68.868 0.290 0.000 0.990 174 T HN 0.920 nan 8.240 nan 0.000 0.543 175 C N 0.118 119.517 119.300 0.166 0.000 2.525 175 C HA 0.192 4.653 4.460 0.002 0.000 0.279 175 C C 1.509 176.499 174.990 0.000 0.000 1.437 175 C CA -0.433 58.615 59.018 0.050 0.000 1.704 175 C CB -2.247 25.492 27.740 -0.001 0.000 1.672 175 C HN 0.815 nan 8.230 nan 0.000 0.582 176 Y N 1.051 121.421 120.300 0.117 0.000 2.458 176 Y HA 0.392 4.942 4.550 -0.000 0.000 0.256 176 Y C 2.137 178.042 175.900 0.009 0.000 1.159 176 Y CA 0.689 58.782 58.100 -0.012 0.000 1.261 176 Y CB -0.061 38.434 38.460 0.057 0.000 1.119 176 Y HN 0.411 nan 8.280 nan 0.000 0.524 177 G N -0.008 108.918 108.800 0.210 0.000 2.179 177 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 177 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 177 G C -0.090 175.030 174.900 0.366 0.000 0.977 177 G CA -0.083 45.133 45.100 0.195 0.000 0.641 177 G HN 0.065 nan 8.290 nan 0.000 0.533 178 L N 1.198 122.674 121.223 0.422 0.000 2.436 178 L HA 0.641 4.983 4.340 0.002 0.000 0.265 178 L C 1.384 178.469 176.870 0.358 0.000 1.168 178 L CA -0.230 54.837 54.840 0.378 0.000 0.815 178 L CB 1.128 43.364 42.059 0.295 0.000 1.109 178 L HN 0.250 nan 8.230 nan 0.000 0.462 179 S N 1.514 117.345 115.700 0.217 0.000 2.525 179 S HA 0.014 4.486 4.470 0.002 0.000 0.285 179 S C 0.848 175.392 174.600 -0.092 0.000 1.283 179 S CA -0.001 58.175 58.200 -0.040 0.000 1.072 179 S CB -0.039 63.064 63.200 -0.161 0.000 0.867 179 S HN 0.638 nan 8.310 nan 0.000 0.492 180 K N 3.141 123.416 120.400 -0.209 0.000 2.414 180 K HA 0.320 4.641 4.320 0.002 0.000 0.204 180 K C 0.997 177.514 176.600 -0.138 0.000 1.026 180 K CA 0.462 56.682 56.287 -0.112 0.000 1.108 180 K CB -0.280 32.185 32.500 -0.059 0.000 0.855 180 K HN 0.940 nan 8.250 nan 0.000 0.517 181 G N -0.471 108.209 108.800 -0.199 0.000 2.813 181 G HA2 -0.139 3.822 3.960 0.002 0.000 0.194 181 G HA3 -0.139 3.822 3.960 0.002 0.000 0.194 181 G C 0.299 175.146 174.900 -0.089 0.000 1.010 181 G CA -0.368 44.670 45.100 -0.104 0.000 0.771 181 G HN 0.412 nan 8.290 nan 0.000 0.485 182 G N -0.117 108.447 108.800 -0.392 0.000 2.507 182 G HA2 0.589 4.550 3.960 0.002 0.000 0.271 182 G HA3 0.589 4.550 3.960 0.002 0.000 0.271 182 G C -0.596 174.255 174.900 -0.082 0.000 1.189 182 G CA -0.482 44.403 45.100 -0.357 0.000 0.859 182 G HN 0.221 nan 8.290 nan 0.000 0.542 183 F N -0.854 119.167 119.950 0.118 0.000 2.575 183 F HA 0.602 5.131 4.527 0.003 0.000 0.330 183 F C 0.405 176.496 175.800 0.485 0.000 1.056 183 F CA -0.839 57.315 58.000 0.257 0.000 0.964 183 F CB 2.648 41.734 39.000 0.144 0.000 1.258 183 F HN 0.451 nan 8.300 nan 0.000 0.484 184 V N -0.340 119.881 119.914 0.511 0.000 2.876 184 V HA 0.636 4.758 4.120 0.002 0.000 0.312 184 V C -2.877 173.402 176.094 0.307 0.000 1.085 184 V CA -2.838 59.632 62.300 0.283 0.000 0.945 184 V CB 1.644 33.267 31.823 -0.335 0.000 1.017 184 V HN 0.453 nan 8.190 nan 0.000 0.428 185 P HA 0.030 nan 4.420 nan 0.000 0.268 185 P C -0.882 176.581 177.300 0.271 0.000 1.204 185 P CA 0.229 63.386 63.100 0.095 0.000 0.768 185 P CB 0.588 32.418 31.700 0.217 0.000 0.842 186 W N 7.139 128.445 121.300 0.011 0.000 2.417 186 W HA 0.470 5.131 4.660 0.002 0.000 0.315 186 W C -1.620 174.970 176.519 0.118 0.000 1.045 186 W CA -0.636 56.723 57.345 0.024 0.000 1.221 186 W CB 0.813 30.286 29.460 0.022 0.000 1.309 186 W HN 0.443 nan 8.180 nan 0.000 0.453 187 F N 0.000 119.486 119.950 -0.774 0.000 2.286 187 F HA 0.000 4.528 4.527 0.002 0.000 0.279 187 F CA 0.000 57.627 58.000 -0.622 0.000 1.383 187 F CB 0.000 38.786 39.000 -0.357 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574