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 3he8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIGSDHG GYNLKREIAD FLKKRGYEVI DFGTHGNESV DYPDFGLKVA DATA SEQUENCE EAVKSGECDR GIVICGTGLG ISIAANKVPG IRAAVCTNSY MARMSREHND DATA SEQUENCE ANILALGERV VGLDLALDIV DTWLKAEFQG GRHATRVGKI GEIEKKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.431 176.300 0.218 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.722 32.600 0.204 0.000 1.302 2 K N 5.160 125.659 120.400 0.165 0.000 2.234 2 K HA 0.606 4.927 4.320 0.001 0.000 0.277 2 K C -0.956 175.750 176.600 0.176 0.000 1.038 2 K CA -0.640 55.744 56.287 0.162 0.000 0.888 2 K CB 1.222 33.797 32.500 0.124 0.000 1.091 2 K HN 0.461 nan 8.250 nan 0.000 0.467 3 I N 2.588 123.265 120.570 0.178 0.000 2.362 3 I HA 0.218 4.389 4.170 0.001 0.000 0.289 3 I C 0.741 176.967 176.117 0.182 0.000 0.994 3 I CA -0.531 60.863 61.300 0.157 0.000 1.158 3 I CB 1.095 39.144 38.000 0.080 0.000 1.315 3 I HN 0.650 nan 8.210 nan 0.000 0.451 4 G N 6.593 115.533 108.800 0.233 0.000 2.372 4 G HA2 0.587 4.548 3.960 0.001 0.000 0.283 4 G HA3 0.587 4.548 3.960 0.001 0.000 0.283 4 G C -0.766 174.295 174.900 0.267 0.000 1.177 4 G CA -0.260 45.064 45.100 0.373 0.000 0.842 4 G HN 0.586 nan 8.290 nan 0.000 0.503 5 I N 1.227 121.982 120.570 0.308 0.000 2.730 5 I HA 0.835 5.006 4.170 0.001 0.000 0.298 5 I C 0.123 176.380 176.117 0.232 0.000 1.089 5 I CA -0.575 60.831 61.300 0.177 0.000 1.041 5 I CB 2.319 40.370 38.000 0.085 0.000 1.235 5 I HN 0.730 nan 8.210 nan 0.000 0.423 6 G N 3.361 112.238 108.800 0.128 0.000 2.698 6 G HA2 0.639 4.600 3.960 0.001 0.000 0.293 6 G HA3 0.639 4.600 3.960 0.001 0.000 0.293 6 G C -1.778 173.140 174.900 0.031 0.000 1.437 6 G CA -0.073 45.106 45.100 0.133 0.000 0.852 6 G HN 0.841 nan 8.290 nan 0.000 0.499 7 S N -0.360 115.303 115.700 -0.062 0.000 2.587 7 S HA 0.702 5.173 4.470 0.001 0.000 0.269 7 S C -1.098 173.357 174.600 -0.241 0.000 1.154 7 S CA -0.351 57.791 58.200 -0.097 0.000 0.824 7 S CB 2.074 65.219 63.200 -0.092 0.000 1.118 7 S HN 1.060 nan 8.310 nan 0.000 0.462 8 D N -0.185 120.159 120.400 -0.093 0.000 2.478 8 D HA 0.232 4.873 4.640 0.001 0.000 0.274 8 D C 1.607 177.832 176.300 -0.125 0.000 1.234 8 D CA -0.129 53.814 54.000 -0.094 0.000 1.069 8 D CB -0.404 40.447 40.800 0.084 0.000 1.113 8 D HN 0.806 nan 8.370 nan 0.000 0.571 9 H N -1.677 117.356 119.070 -0.061 0.000 2.421 9 H HA -0.011 4.546 4.556 0.001 0.000 0.298 9 H C 1.800 177.143 175.328 0.025 0.000 1.087 9 H CA 1.464 57.490 56.048 -0.037 0.000 1.330 9 H CB -1.060 28.677 29.762 -0.042 0.000 1.388 9 H HN 0.557 nan 8.280 nan 0.000 0.526 10 G N 0.328 108.797 108.800 -0.551 0.000 2.470 10 G HA2 -0.126 3.834 3.960 0.001 0.000 0.220 10 G HA3 -0.126 3.834 3.960 0.001 0.000 0.220 10 G C 1.672 176.489 174.900 -0.139 0.000 1.121 10 G CA 0.676 45.594 45.100 -0.304 0.000 0.766 10 G HN 0.645 nan 8.290 nan 0.000 0.553 11 G N -1.254 107.479 108.800 -0.112 0.000 3.519 11 G HA2 0.201 4.162 3.960 0.001 0.000 0.269 11 G HA3 0.201 4.162 3.960 0.001 0.000 0.269 11 G C 0.988 175.864 174.900 -0.040 0.000 1.028 11 G CA 0.217 45.270 45.100 -0.079 0.000 0.809 11 G HN 0.292 nan 8.290 nan 0.000 0.521 12 Y N 1.888 122.119 120.300 -0.115 0.000 2.181 12 Y HA -0.124 4.426 4.550 0.001 0.000 0.288 12 Y C 2.212 178.072 175.900 -0.067 0.000 1.146 12 Y CA 2.169 60.207 58.100 -0.102 0.000 1.164 12 Y CB -0.119 38.291 38.460 -0.084 0.000 0.982 12 Y HN 0.260 nan 8.280 nan 0.000 0.515 13 N N -0.145 118.439 118.700 -0.193 0.000 2.171 13 N HA -0.145 4.596 4.740 0.001 0.000 0.184 13 N C 1.621 177.003 175.510 -0.215 0.000 1.021 13 N CA 1.179 54.076 53.050 -0.255 0.000 0.854 13 N CB -0.374 38.068 38.487 -0.076 0.000 0.994 13 N HN 0.323 nan 8.380 nan 0.000 0.426 14 L N 1.738 122.869 121.223 -0.153 0.000 2.093 14 L HA -0.085 4.256 4.340 0.001 0.000 0.208 14 L C 2.021 178.799 176.870 -0.154 0.000 1.085 14 L CA 1.700 56.456 54.840 -0.139 0.000 0.755 14 L CB -0.522 41.464 42.059 -0.121 0.000 0.904 14 L HN 0.054 nan 8.230 nan 0.000 0.435 15 K N -0.600 119.697 120.400 -0.171 0.000 2.063 15 K HA -0.259 4.062 4.320 0.001 0.000 0.208 15 K C 2.431 178.934 176.600 -0.162 0.000 1.048 15 K CA 1.648 57.845 56.287 -0.151 0.000 0.928 15 K CB -0.267 32.152 32.500 -0.135 0.000 0.713 15 K HN 0.292 nan 8.250 nan 0.000 0.442 16 R N 0.425 120.764 120.500 -0.269 0.000 2.083 16 R HA -0.150 4.190 4.340 0.001 0.000 0.237 16 R C 1.892 178.125 176.300 -0.112 0.000 1.137 16 R CA 1.826 57.790 56.100 -0.228 0.000 0.951 16 R CB -0.083 30.010 30.300 -0.346 0.000 0.851 16 R HN 0.273 nan 8.270 nan 0.000 0.434 17 E N 0.531 120.666 120.200 -0.108 0.000 2.077 17 E HA -0.182 4.169 4.350 0.001 0.000 0.193 17 E C 2.109 178.708 176.600 -0.001 0.000 0.989 17 E CA 1.185 57.556 56.400 -0.049 0.000 0.800 17 E CB -0.210 29.447 29.700 -0.071 0.000 0.746 17 E HN 0.479 nan 8.360 nan 0.000 0.452 18 I N 1.125 121.672 120.570 -0.038 0.000 2.315 18 I HA -0.218 3.953 4.170 0.001 0.000 0.248 18 I C 2.493 178.670 176.117 0.101 0.000 1.117 18 I CA 0.876 62.181 61.300 0.008 0.000 1.404 18 I CB -0.319 37.641 38.000 -0.067 0.000 1.071 18 I HN -0.013 nan 8.210 nan 0.000 0.419 19 A N 0.602 123.447 122.820 0.042 0.000 1.877 19 A HA -0.313 4.008 4.320 0.001 0.000 0.216 19 A C 1.993 179.625 177.584 0.080 0.000 1.186 19 A CA 2.405 54.474 52.037 0.054 0.000 0.620 19 A CB -0.800 18.212 19.000 0.021 0.000 0.822 19 A HN 0.441 nan 8.150 nan 0.000 0.443 20 D N -1.448 118.995 120.400 0.072 0.000 2.104 20 D HA -0.201 4.440 4.640 0.001 0.000 0.194 20 D C 1.677 178.047 176.300 0.118 0.000 0.994 20 D CA 1.642 55.688 54.000 0.076 0.000 0.830 20 D CB -0.283 40.551 40.800 0.057 0.000 0.959 20 D HN 0.373 nan 8.370 nan 0.000 0.452 21 F N 0.693 120.647 119.950 0.007 0.000 2.087 21 F HA -0.201 4.327 4.527 0.001 0.000 0.299 21 F C 1.915 177.750 175.800 0.060 0.000 1.100 21 F CA 1.535 59.549 58.000 0.022 0.000 1.226 21 F CB -0.289 38.713 39.000 0.003 0.000 0.983 21 F HN 0.031 nan 8.300 nan 0.000 0.479 22 L N -0.155 121.157 121.223 0.150 0.000 2.056 22 L HA -0.195 4.146 4.340 0.001 0.000 0.207 22 L C 2.481 179.434 176.870 0.139 0.000 1.078 22 L CA 1.525 56.425 54.840 0.101 0.000 0.749 22 L CB -0.696 41.421 42.059 0.096 0.000 0.901 22 L HN 0.071 nan 8.230 nan 0.000 0.433 23 K N 0.361 120.815 120.400 0.091 0.000 2.026 23 K HA -0.185 4.136 4.320 0.001 0.000 0.208 23 K C 2.098 178.708 176.600 0.018 0.000 1.048 23 K CA 1.349 57.676 56.287 0.067 0.000 0.929 23 K CB -0.110 32.419 32.500 0.049 0.000 0.713 23 K HN 0.168 nan 8.250 nan 0.000 0.439 24 K N 0.531 120.920 120.400 -0.018 0.000 2.218 24 K HA -0.162 4.158 4.320 0.001 0.000 0.205 24 K C 1.769 178.312 176.600 -0.094 0.000 1.046 24 K CA 1.245 57.497 56.287 -0.058 0.000 0.933 24 K CB -0.041 32.416 32.500 -0.072 0.000 0.728 24 K HN 0.061 nan 8.250 nan 0.000 0.454 25 R N -0.865 119.571 120.500 -0.106 0.000 2.334 25 R HA 0.047 4.388 4.340 0.001 0.000 0.220 25 R C 0.737 176.962 176.300 -0.124 0.000 0.917 25 R CA 0.470 56.506 56.100 -0.106 0.000 1.073 25 R CB 0.733 30.966 30.300 -0.112 0.000 1.056 25 R HN 0.346 nan 8.270 nan 0.000 0.506 26 G N -0.183 108.572 108.800 -0.076 0.000 2.141 26 G HA2 -0.313 3.647 3.960 0.001 0.000 0.242 26 G HA3 -0.313 3.647 3.960 0.001 0.000 0.242 26 G C -0.286 174.522 174.900 -0.153 0.000 0.982 26 G CA -0.300 44.730 45.100 -0.118 0.000 0.662 26 G HN 0.276 nan 8.290 nan 0.000 0.527 27 Y N 0.618 120.905 120.300 -0.021 0.000 2.336 27 Y HA 0.443 4.994 4.550 0.001 0.000 0.331 27 Y C 1.001 176.910 175.900 0.014 0.000 1.211 27 Y CA -0.010 58.094 58.100 0.007 0.000 1.346 27 Y CB 0.745 39.223 38.460 0.031 0.000 1.271 27 Y HN 0.265 nan 8.280 nan 0.000 0.538 28 E N 2.220 122.527 120.200 0.180 0.000 2.223 28 E HA 0.374 4.724 4.350 0.001 0.000 0.282 28 E C -1.577 175.107 176.600 0.139 0.000 1.046 28 E CA -0.385 56.087 56.400 0.121 0.000 0.857 28 E CB 0.602 30.353 29.700 0.084 0.000 1.055 28 E HN 0.405 nan 8.360 nan 0.000 0.409 29 V N 6.564 126.538 119.914 0.101 0.000 2.384 29 V HA 0.260 4.380 4.120 0.001 0.000 0.287 29 V C -0.291 175.826 176.094 0.038 0.000 1.020 29 V CA -0.895 61.457 62.300 0.087 0.000 0.850 29 V CB 1.287 33.158 31.823 0.081 0.000 0.987 29 V HN 0.617 nan 8.190 nan 0.000 0.436 30 I N 3.726 124.314 120.570 0.030 0.000 2.307 30 I HA 0.337 4.508 4.170 0.001 0.000 0.289 30 I C 0.102 176.121 176.117 -0.164 0.000 1.021 30 I CA -0.575 60.652 61.300 -0.123 0.000 1.224 30 I CB 1.016 38.899 38.000 -0.195 0.000 1.376 30 I HN 0.551 nan 8.210 nan 0.000 0.470 31 D N 5.987 126.296 120.400 -0.151 0.000 2.365 31 D HA 0.168 4.809 4.640 0.001 0.000 0.237 31 D C 0.444 176.691 176.300 -0.089 0.000 1.190 31 D CA -0.260 53.723 54.000 -0.028 0.000 0.867 31 D CB 0.499 41.347 40.800 0.080 0.000 1.050 31 D HN 0.278 nan 8.370 nan 0.000 0.491 32 F N 2.345 122.369 119.950 0.123 0.000 2.804 32 F HA 0.247 4.775 4.527 0.002 0.000 0.303 32 F C 1.845 177.734 175.800 0.148 0.000 1.154 32 F CA 0.614 58.716 58.000 0.170 0.000 1.401 32 F CB -0.157 38.944 39.000 0.168 0.000 1.106 32 F HN 0.581 nan 8.300 nan 0.000 0.568 33 G N 0.204 108.934 108.800 -0.116 0.000 2.760 33 G HA2 -0.221 3.739 3.960 0.001 0.000 0.246 33 G HA3 -0.221 3.739 3.960 0.001 0.000 0.246 33 G C -0.074 174.466 174.900 -0.600 0.000 1.359 33 G CA -0.527 44.141 45.100 -0.721 0.000 0.861 33 G HN 0.224 nan 8.290 nan 0.000 0.541 34 T N -0.823 113.035 114.554 -1.160 0.000 2.802 34 T HA 0.448 4.799 4.350 0.001 0.000 0.305 34 T C 1.124 175.475 174.700 -0.580 0.000 1.053 34 T CA 0.522 62.033 62.100 -0.982 0.000 1.058 34 T CB 0.152 68.475 68.868 -0.908 0.000 0.988 34 T HN 0.575 nan 8.240 nan 0.000 0.539 35 H N 0.974 119.946 119.070 -0.162 0.000 2.592 35 H HA 0.386 4.942 4.556 0.001 0.000 0.279 35 H C 0.773 175.856 175.328 -0.409 0.000 1.089 35 H CA 0.055 56.059 56.048 -0.073 0.000 1.150 35 H CB 0.342 30.111 29.762 0.012 0.000 1.575 35 H HN 0.703 nan 8.280 nan 0.000 0.547 36 G N -0.103 108.221 108.800 -0.794 0.000 2.619 36 G HA2 0.062 4.023 3.960 0.001 0.000 0.305 36 G HA3 0.062 4.023 3.960 0.001 0.000 0.305 36 G C -0.209 174.161 174.900 -0.883 0.000 1.330 36 G CA -0.780 43.740 45.100 -0.966 0.000 0.789 36 G HN 0.069 nan 8.290 nan 0.000 0.487 37 N N -0.315 118.118 118.700 -0.445 0.000 2.336 37 N HA 0.151 4.891 4.740 0.001 0.000 0.189 37 N C -0.187 175.259 175.510 -0.105 0.000 1.113 37 N CA -0.011 52.940 53.050 -0.165 0.000 0.858 37 N CB 0.450 38.911 38.487 -0.043 0.000 0.970 37 N HN 0.398 nan 8.380 nan 0.000 0.471 38 E N 0.626 120.737 120.200 -0.148 0.000 2.413 38 E HA 0.015 4.366 4.350 0.001 0.000 0.263 38 E C -0.043 176.426 176.600 -0.219 0.000 1.015 38 E CA 0.072 56.387 56.400 -0.142 0.000 0.916 38 E CB 0.609 30.248 29.700 -0.101 0.000 0.947 38 E HN -0.054 nan 8.360 nan 0.000 0.440 39 S N 1.873 117.361 115.700 -0.352 0.000 2.525 39 S HA 0.262 4.732 4.470 0.001 0.000 0.285 39 S C -0.151 174.306 174.600 -0.239 0.000 1.283 39 S CA -0.464 57.336 58.200 -0.666 0.000 1.072 39 S CB -0.403 62.510 63.200 -0.479 0.000 0.867 39 S HN 0.409 nan 8.310 nan 0.000 0.492 40 V N 2.127 122.040 119.914 -0.003 0.000 3.156 40 V HA 0.709 4.830 4.120 0.001 0.000 0.310 40 V C -1.322 174.947 176.094 0.293 0.000 1.234 40 V CA -1.175 61.250 62.300 0.210 0.000 1.065 40 V CB 1.869 33.899 31.823 0.344 0.000 1.088 40 V HN 0.606 nan 8.190 nan 0.000 0.451 41 D N 0.608 121.153 120.400 0.241 0.000 2.392 41 D HA 0.347 4.988 4.640 0.001 0.000 0.228 41 D C 0.538 176.903 176.300 0.108 0.000 1.074 41 D CA -0.125 53.914 54.000 0.066 0.000 0.838 41 D CB 1.286 42.036 40.800 -0.083 0.000 1.067 41 D HN 0.810 nan 8.370 nan 0.000 0.511 42 Y N 2.473 122.884 120.300 0.185 0.000 2.181 42 Y HA -0.099 4.451 4.550 0.001 0.000 0.284 42 Y C -1.115 174.853 175.900 0.114 0.000 1.179 42 Y CA 0.953 59.154 58.100 0.168 0.000 1.179 42 Y CB -2.096 36.403 38.460 0.064 0.000 0.973 42 Y HN 0.278 nan 8.280 nan 0.000 0.519 43 P HA -0.112 nan 4.420 nan 0.000 0.218 43 P C 0.961 178.200 177.300 -0.102 0.000 1.148 43 P CA 2.056 65.099 63.100 -0.096 0.000 0.822 43 P CB 0.016 31.579 31.700 -0.227 0.000 0.784 44 D N -1.384 118.895 120.400 -0.202 0.000 2.144 44 D HA -0.119 4.522 4.640 0.001 0.000 0.199 44 D C 1.640 177.649 176.300 -0.485 0.000 0.984 44 D CA 1.249 55.003 54.000 -0.411 0.000 0.834 44 D CB -0.622 39.779 40.800 -0.664 0.000 0.955 44 D HN 0.265 nan 8.370 nan 0.000 0.465 45 F N 0.654 120.610 119.950 0.010 0.000 2.387 45 F HA 0.179 4.707 4.527 0.001 0.000 0.294 45 F C 2.605 178.397 175.800 -0.014 0.000 1.093 45 F CA 0.473 58.483 58.000 0.017 0.000 1.420 45 F CB -0.688 38.336 39.000 0.040 0.000 1.086 45 F HN -0.055 nan 8.300 nan 0.000 0.531 46 G N 0.823 109.712 108.800 0.148 0.000 2.476 46 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 46 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 46 G C 1.656 176.542 174.900 -0.024 0.000 1.164 46 G CA 1.150 46.288 45.100 0.064 0.000 0.768 46 G HN 0.265 nan 8.290 nan 0.000 0.560 47 L N 0.674 121.864 121.223 -0.054 0.000 2.017 47 L HA 0.032 4.372 4.340 0.001 0.000 0.208 47 L C 2.793 179.573 176.870 -0.151 0.000 1.073 47 L CA 2.088 56.873 54.840 -0.093 0.000 0.745 47 L CB -0.606 41.393 42.059 -0.101 0.000 0.894 47 L HN 0.168 nan 8.230 nan 0.000 0.432 48 K N -1.135 119.155 120.400 -0.183 0.000 2.020 48 K HA -0.186 4.134 4.320 0.001 0.000 0.212 48 K C 1.918 178.137 176.600 -0.634 0.000 1.050 48 K CA 1.958 58.055 56.287 -0.317 0.000 0.929 48 K CB -0.511 31.884 32.500 -0.174 0.000 0.714 48 K HN 0.270 nan 8.250 nan 0.000 0.443 49 V N 1.192 120.808 119.914 -0.495 0.000 2.307 49 V HA -0.248 3.872 4.120 0.001 0.000 0.245 49 V C 2.371 178.301 176.094 -0.273 0.000 1.045 49 V CA 1.990 64.007 62.300 -0.472 0.000 1.024 49 V CB -0.738 30.987 31.823 -0.163 0.000 0.651 49 V HN 0.383 nan 8.190 nan 0.000 0.449 50 A N -0.236 122.483 122.820 -0.169 0.000 1.883 50 A HA -0.268 4.053 4.320 0.001 0.000 0.217 50 A C 2.179 179.700 177.584 -0.105 0.000 1.186 50 A CA 2.048 54.025 52.037 -0.100 0.000 0.624 50 A CB -0.511 18.450 19.000 -0.066 0.000 0.822 50 A HN 0.632 nan 8.150 nan 0.000 0.444 51 E N -0.444 119.673 120.200 -0.138 0.000 2.150 51 E HA -0.053 4.298 4.350 0.001 0.000 0.193 51 E C 2.246 178.790 176.600 -0.093 0.000 0.985 51 E CA 0.744 57.084 56.400 -0.100 0.000 0.814 51 E CB -0.248 29.398 29.700 -0.090 0.000 0.752 51 E HN 0.633 nan 8.360 nan 0.000 0.466 52 A N 0.868 123.583 122.820 -0.174 0.000 1.930 52 A HA -0.112 4.209 4.320 0.001 0.000 0.217 52 A C 2.432 180.015 177.584 -0.002 0.000 1.175 52 A CA 0.936 52.928 52.037 -0.075 0.000 0.627 52 A CB -0.368 18.545 19.000 -0.144 0.000 0.815 52 A HN 0.101 nan 8.150 nan 0.000 0.443 53 V N 0.060 119.957 119.914 -0.027 0.000 2.379 53 V HA -0.201 3.920 4.120 0.001 0.000 0.245 53 V C 2.475 178.575 176.094 0.010 0.000 1.044 53 V CA 2.149 64.459 62.300 0.016 0.000 1.036 53 V CB -0.578 31.258 31.823 0.022 0.000 0.664 53 V HN 0.663 nan 8.190 nan 0.000 0.453 54 K N 0.946 121.341 120.400 -0.008 0.000 2.063 54 K HA -0.202 4.118 4.320 0.001 0.000 0.208 54 K C 2.257 178.860 176.600 0.006 0.000 1.048 54 K CA 1.914 58.199 56.287 -0.004 0.000 0.928 54 K CB -0.205 32.287 32.500 -0.013 0.000 0.713 54 K HN 0.605 nan 8.250 nan 0.000 0.442 55 S N -1.243 114.463 115.700 0.010 0.000 2.522 55 S HA 0.080 4.551 4.470 0.001 0.000 0.227 55 S C 1.357 175.976 174.600 0.031 0.000 0.986 55 S CA 0.695 58.907 58.200 0.020 0.000 0.929 55 S CB 0.162 63.377 63.200 0.026 0.000 0.769 55 S HN 0.569 nan 8.310 nan 0.000 0.529 56 G N 1.280 110.101 108.800 0.036 0.000 2.179 56 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 56 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 56 G C 0.563 175.500 174.900 0.062 0.000 0.977 56 G CA 0.565 45.691 45.100 0.044 0.000 0.641 56 G HN 0.591 nan 8.290 nan 0.000 0.533 57 E N -0.755 119.492 120.200 0.078 0.000 2.085 57 E HA -0.057 4.293 4.350 0.001 0.000 0.194 57 E C 0.761 177.440 176.600 0.131 0.000 0.994 57 E CA 1.336 57.801 56.400 0.109 0.000 0.801 57 E CB -0.077 29.712 29.700 0.149 0.000 0.743 57 E HN 0.583 nan 8.360 nan 0.000 0.453 58 C N 1.119 120.501 119.300 0.136 0.000 2.456 58 C HA 0.242 4.703 4.460 0.001 0.000 0.325 58 C C 0.918 175.971 174.990 0.106 0.000 1.217 58 C CA -1.093 58.013 59.018 0.145 0.000 1.687 58 C CB 1.368 29.226 27.740 0.196 0.000 2.270 58 C HN 0.412 nan 8.230 nan 0.000 0.499 59 D N 0.801 121.264 120.400 0.105 0.000 2.149 59 D HA -0.015 4.626 4.640 0.001 0.000 0.201 59 D C 0.889 177.239 176.300 0.083 0.000 0.972 59 D CA 1.196 55.244 54.000 0.080 0.000 0.835 59 D CB 0.342 41.189 40.800 0.078 0.000 0.966 59 D HN 0.699 nan 8.370 nan 0.000 0.476 60 R N -1.208 119.369 120.500 0.128 0.000 2.766 60 R HA 0.682 5.023 4.340 0.001 0.000 0.270 60 R C -0.475 175.957 176.300 0.220 0.000 1.035 60 R CA -1.054 55.160 56.100 0.190 0.000 0.911 60 R CB 1.213 31.650 30.300 0.228 0.000 1.243 60 R HN -0.056 nan 8.270 nan 0.000 0.460 61 G N 0.401 109.348 108.800 0.246 0.000 2.642 61 G HA2 0.691 4.652 3.960 0.001 0.000 0.293 61 G HA3 0.691 4.652 3.960 0.001 0.000 0.293 61 G C -1.236 173.663 174.900 -0.001 0.000 1.341 61 G CA -0.996 44.179 45.100 0.126 0.000 0.916 61 G HN 0.406 nan 8.290 nan 0.000 0.474 62 I N 0.724 121.265 120.570 -0.048 0.000 2.466 62 I HA 0.477 4.647 4.170 0.001 0.000 0.289 62 I C -0.315 175.738 176.117 -0.105 0.000 1.026 62 I CA -1.188 60.005 61.300 -0.178 0.000 1.078 62 I CB 2.196 40.095 38.000 -0.169 0.000 1.249 62 I HN 0.408 nan 8.210 nan 0.000 0.429 63 V N 4.441 124.271 119.914 -0.140 0.000 2.680 63 V HA 0.720 4.841 4.120 0.001 0.000 0.309 63 V C -0.679 175.350 176.094 -0.109 0.000 1.052 63 V CA -0.609 61.643 62.300 -0.081 0.000 0.908 63 V CB 2.092 33.883 31.823 -0.053 0.000 1.001 63 V HN 0.579 nan 8.190 nan 0.000 0.431 64 I N 4.383 124.904 120.570 -0.083 0.000 2.533 64 I HA 0.770 4.941 4.170 0.001 0.000 0.290 64 I C 0.138 176.196 176.117 -0.098 0.000 1.056 64 I CA -0.305 60.931 61.300 -0.107 0.000 1.057 64 I CB 1.978 39.912 38.000 -0.110 0.000 1.240 64 I HN 1.140 nan 8.210 nan 0.000 0.423 65 C N 1.664 120.887 119.300 -0.128 0.000 3.312 65 C HA 0.751 5.211 4.460 0.001 0.000 0.368 65 C C 1.795 176.691 174.990 -0.157 0.000 2.465 65 C CA 0.187 59.116 59.018 -0.149 0.000 1.359 65 C CB 0.802 28.434 27.740 -0.180 0.000 2.896 65 C HN 0.890 nan 8.230 nan 0.000 0.470 66 G N 0.346 109.044 108.800 -0.170 0.000 2.440 66 G HA2 -0.014 3.947 3.960 0.001 0.000 0.218 66 G HA3 -0.014 3.947 3.960 0.001 0.000 0.218 66 G C 1.313 176.140 174.900 -0.122 0.000 1.154 66 G CA 2.319 47.339 45.100 -0.133 0.000 0.767 66 G HN 1.339 nan 8.290 nan 0.000 0.552 67 T N -4.225 110.242 114.554 -0.145 0.000 2.985 67 T HA 0.422 4.773 4.350 0.001 0.000 0.254 67 T C 1.916 176.531 174.700 -0.142 0.000 1.021 67 T CA 0.857 62.879 62.100 -0.129 0.000 0.957 67 T CB 0.559 69.353 68.868 -0.124 0.000 1.047 67 T HN 1.411 nan 8.240 nan 0.000 0.511 68 G N 1.518 110.216 108.800 -0.170 0.000 2.205 68 G HA2 -0.295 3.666 3.960 0.001 0.000 0.261 68 G HA3 -0.295 3.666 3.960 0.001 0.000 0.261 68 G C 0.752 175.540 174.900 -0.186 0.000 0.980 68 G CA 0.538 45.535 45.100 -0.171 0.000 0.632 68 G HN 0.527 nan 8.290 nan 0.000 0.533 69 L N 0.413 121.512 121.223 -0.207 0.000 2.049 69 L HA 0.184 4.525 4.340 0.001 0.000 0.203 69 L C 3.132 179.848 176.870 -0.257 0.000 1.074 69 L CA 1.711 56.437 54.840 -0.190 0.000 0.749 69 L CB -0.800 41.165 42.059 -0.157 0.000 0.907 69 L HN 0.309 nan 8.230 nan 0.000 0.439 70 G N 0.049 108.551 108.800 -0.496 0.000 2.421 70 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 70 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 70 G C 1.625 176.274 174.900 -0.419 0.000 1.171 70 G CA 0.709 45.308 45.100 -0.835 0.000 0.775 70 G HN 0.304 nan 8.290 nan 0.000 0.543 71 I N 1.372 121.738 120.570 -0.340 0.000 2.394 71 I HA -0.156 4.014 4.170 0.001 0.000 0.251 71 I C 3.041 179.156 176.117 -0.003 0.000 1.136 71 I CA 1.673 62.982 61.300 0.015 0.000 1.425 71 I CB 0.040 38.052 38.000 0.020 0.000 1.079 71 I HN 0.335 nan 8.210 nan 0.000 0.425 72 S N 0.567 116.224 115.700 -0.072 0.000 2.395 72 S HA -0.088 4.383 4.470 0.001 0.000 0.225 72 S C 1.969 176.551 174.600 -0.030 0.000 1.027 72 S CA 0.753 58.918 58.200 -0.059 0.000 0.965 72 S CB -0.704 62.444 63.200 -0.087 0.000 0.812 72 S HN 0.473 nan 8.310 nan 0.000 0.482 73 I N 2.421 122.976 120.570 -0.026 0.000 2.179 73 I HA -0.143 4.028 4.170 0.001 0.000 0.242 73 I C 3.123 179.258 176.117 0.029 0.000 1.088 73 I CA 1.190 62.490 61.300 0.000 0.000 1.357 73 I CB -0.699 37.305 38.000 0.007 0.000 1.051 73 I HN 0.433 nan 8.210 nan 0.000 0.409 74 A N 0.762 123.627 122.820 0.076 0.000 1.883 74 A HA -0.243 4.078 4.320 0.001 0.000 0.217 74 A C 2.535 180.135 177.584 0.026 0.000 1.186 74 A CA 2.175 54.257 52.037 0.074 0.000 0.624 74 A CB -1.037 18.045 19.000 0.136 0.000 0.822 74 A HN 0.449 nan 8.150 nan 0.000 0.444 75 A N -0.017 122.814 122.820 0.018 0.000 1.933 75 A HA -0.219 4.102 4.320 0.001 0.000 0.218 75 A C 1.827 179.405 177.584 -0.009 0.000 1.175 75 A CA 1.772 53.805 52.037 -0.007 0.000 0.628 75 A CB -0.881 18.109 19.000 -0.017 0.000 0.814 75 A HN 0.715 nan 8.150 nan 0.000 0.444 76 N N -0.555 118.142 118.700 -0.006 0.000 2.520 76 N HA -0.073 4.667 4.740 0.001 0.000 0.185 76 N C 1.183 176.690 175.510 -0.005 0.000 1.068 76 N CA 0.486 53.532 53.050 -0.006 0.000 0.911 76 N CB 0.073 38.555 38.487 -0.008 0.000 0.961 76 N HN 0.232 nan 8.380 nan 0.000 0.446 77 K N 0.373 120.770 120.400 -0.005 0.000 2.365 77 K HA 0.057 4.378 4.320 0.001 0.000 0.199 77 K C 0.021 176.618 176.600 -0.005 0.000 1.045 77 K CA 0.263 56.546 56.287 -0.007 0.000 0.962 77 K CB -0.021 32.474 32.500 -0.009 0.000 0.759 77 K HN 0.035 nan 8.250 nan 0.000 0.469 78 V N 5.047 124.956 119.914 -0.007 0.000 2.461 78 V HA 0.106 4.226 4.120 0.001 0.000 0.275 78 V C -2.138 173.955 176.094 -0.001 0.000 1.047 78 V CA -1.856 60.439 62.300 -0.009 0.000 0.955 78 V CB 0.957 32.768 31.823 -0.020 0.000 0.988 78 V HN 0.064 nan 8.190 nan 0.000 0.471 79 P HA 0.199 nan 4.420 nan 0.000 0.268 79 P C 0.858 178.160 177.300 0.003 0.000 1.204 79 P CA 0.962 64.067 63.100 0.009 0.000 0.768 79 P CB 1.042 32.750 31.700 0.014 0.000 0.842 80 G N 2.283 111.084 108.800 0.002 0.000 2.176 80 G HA2 -0.180 3.780 3.960 0.001 0.000 0.253 80 G HA3 -0.180 3.780 3.960 0.001 0.000 0.253 80 G C 0.017 174.912 174.900 -0.008 0.000 0.979 80 G CA -0.385 44.712 45.100 -0.005 0.000 0.641 80 G HN 0.477 nan 8.290 nan 0.000 0.530 81 I N 0.635 121.202 120.570 -0.004 0.000 2.392 81 I HA 0.542 4.712 4.170 0.001 0.000 0.295 81 I C 0.543 176.661 176.117 0.001 0.000 0.985 81 I CA -0.743 60.556 61.300 -0.002 0.000 1.221 81 I CB 1.522 39.518 38.000 -0.006 0.000 1.366 81 I HN 0.088 nan 8.210 nan 0.000 0.467 82 R N 4.405 124.911 120.500 0.009 0.000 2.472 82 R HA 0.612 4.953 4.340 0.001 0.000 0.294 82 R C -0.715 175.605 176.300 0.033 0.000 1.243 82 R CA -0.465 55.643 56.100 0.014 0.000 1.023 82 R CB 1.804 32.104 30.300 0.000 0.000 1.157 82 R HN 0.724 nan 8.270 nan 0.000 0.530 83 A N 1.750 124.575 122.820 0.010 0.000 2.276 83 A HA 0.760 5.080 4.320 0.001 0.000 0.316 83 A C -0.330 177.236 177.584 -0.030 0.000 1.229 83 A CA -0.533 51.496 52.037 -0.014 0.000 0.851 83 A CB 1.135 20.113 19.000 -0.037 0.000 1.165 83 A HN 0.661 nan 8.150 nan 0.000 0.513 84 A N 2.558 125.345 122.820 -0.054 0.000 2.285 84 A HA 0.556 4.877 4.320 0.001 0.000 0.310 84 A C -0.257 177.251 177.584 -0.127 0.000 1.266 84 A CA -0.460 51.543 52.037 -0.058 0.000 0.832 84 A CB 0.701 19.705 19.000 0.007 0.000 1.163 84 A HN 1.717 nan 8.150 nan 0.000 0.499 85 V N 4.176 124.028 119.914 -0.103 0.000 2.415 85 V HA 0.350 4.471 4.120 0.001 0.000 0.267 85 V C -0.355 175.678 176.094 -0.103 0.000 1.042 85 V CA -0.109 62.119 62.300 -0.120 0.000 1.000 85 V CB -0.564 31.196 31.823 -0.106 0.000 1.015 85 V HN 0.882 nan 8.190 nan 0.000 0.478 86 C N 5.183 124.406 119.300 -0.128 0.000 2.379 86 C HA 0.567 5.028 4.460 0.001 0.000 0.323 86 C C 1.325 176.263 174.990 -0.086 0.000 1.262 86 C CA 0.001 58.961 59.018 -0.096 0.000 1.581 86 C CB 1.135 28.810 27.740 -0.108 0.000 2.221 86 C HN 0.932 nan 8.230 nan 0.000 0.497 87 T N -1.307 113.216 114.554 -0.051 0.000 3.044 87 T HA 0.214 4.565 4.350 0.001 0.000 0.260 87 T C -0.009 174.676 174.700 -0.024 0.000 1.019 87 T CA -0.134 61.939 62.100 -0.045 0.000 0.921 87 T CB -0.407 68.439 68.868 -0.036 0.000 1.053 87 T HN 0.846 nan 8.240 nan 0.000 0.533 88 N N -1.025 117.672 118.700 -0.005 0.000 2.927 88 N HA 0.428 5.168 4.740 0.001 0.000 0.248 88 N C 0.256 175.786 175.510 0.034 0.000 1.443 88 N CA -0.747 52.315 53.050 0.020 0.000 0.870 88 N CB 0.898 39.415 38.487 0.051 0.000 1.444 88 N HN -0.192 nan 8.380 nan 0.000 0.519 89 S N -1.167 114.564 115.700 0.051 0.000 2.406 89 S HA -0.115 4.356 4.470 0.001 0.000 0.228 89 S C 1.171 175.814 174.600 0.073 0.000 1.020 89 S CA 0.547 58.782 58.200 0.057 0.000 0.965 89 S CB -0.724 62.511 63.200 0.058 0.000 0.798 89 S HN 0.543 nan 8.310 nan 0.000 0.488 90 Y N 2.482 122.780 120.300 -0.003 0.000 2.081 90 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 90 Y C 2.130 178.021 175.900 -0.016 0.000 1.163 90 Y CA 1.699 59.791 58.100 -0.013 0.000 1.135 90 Y CB -0.488 37.962 38.460 -0.017 0.000 0.970 90 Y HN 0.177 nan 8.280 nan 0.000 0.498 91 M N -0.349 119.187 119.600 -0.108 0.000 2.108 91 M HA -0.238 4.243 4.480 0.001 0.000 0.261 91 M C 2.493 178.715 176.300 -0.131 0.000 1.066 91 M CA 1.764 56.959 55.300 -0.174 0.000 1.107 91 M CB -0.635 31.945 32.600 -0.032 0.000 1.356 91 M HN 0.454 nan 8.290 nan 0.000 0.406 92 A N 0.352 123.152 122.820 -0.033 0.000 1.883 92 A HA -0.229 4.091 4.320 0.001 0.000 0.217 92 A C 2.158 179.796 177.584 0.091 0.000 1.186 92 A CA 2.091 54.190 52.037 0.103 0.000 0.624 92 A CB -0.812 18.267 19.000 0.132 0.000 0.822 92 A HN 0.482 nan 8.150 nan 0.000 0.444 93 R N -1.272 119.201 120.500 -0.045 0.000 2.073 93 R HA -0.131 4.210 4.340 0.001 0.000 0.234 93 R C 2.051 178.225 176.300 -0.210 0.000 1.134 93 R CA 1.890 57.926 56.100 -0.106 0.000 0.952 93 R CB -0.274 29.966 30.300 -0.100 0.000 0.850 93 R HN 0.416 nan 8.270 nan 0.000 0.433 94 M N 0.695 120.061 119.600 -0.389 0.000 2.229 94 M HA -0.105 4.375 4.480 0.001 0.000 0.264 94 M C 2.376 178.534 176.300 -0.237 0.000 1.063 94 M CA 1.719 56.724 55.300 -0.492 0.000 1.114 94 M CB -0.950 31.242 32.600 -0.680 0.000 1.387 94 M HN 0.263 nan 8.290 nan 0.000 0.420 95 S N 0.139 115.782 115.700 -0.094 0.000 2.399 95 S HA -0.090 4.380 4.470 0.001 0.000 0.231 95 S C 2.062 176.697 174.600 0.058 0.000 1.022 95 S CA 0.687 58.910 58.200 0.039 0.000 0.983 95 S CB -0.157 63.138 63.200 0.159 0.000 0.803 95 S HN 0.353 nan 8.310 nan 0.000 0.480 96 R N 1.337 121.838 120.500 0.002 0.000 2.057 96 R HA 0.194 4.535 4.340 0.001 0.000 0.224 96 R C 2.469 178.816 176.300 0.078 0.000 1.136 96 R CA 1.393 57.459 56.100 -0.058 0.000 0.968 96 R CB -0.983 29.193 30.300 -0.207 0.000 0.863 96 R HN 0.637 nan 8.270 nan 0.000 0.433 97 E N -0.152 120.055 120.200 0.012 0.000 2.097 97 E HA -0.202 4.149 4.350 0.001 0.000 0.196 97 E C 1.837 178.532 176.600 0.157 0.000 1.000 97 E CA 1.440 57.866 56.400 0.044 0.000 0.804 97 E CB -0.086 29.549 29.700 -0.108 0.000 0.740 97 E HN 0.615 nan 8.360 nan 0.000 0.454 98 H N -1.280 117.724 119.070 -0.110 0.000 2.460 98 H HA 0.178 4.735 4.556 0.002 0.000 0.297 98 H C 1.405 176.832 175.328 0.165 0.000 1.023 98 H CA 0.038 55.964 56.048 -0.203 0.000 1.321 98 H CB 0.514 30.135 29.762 -0.235 0.000 1.455 98 H HN 0.027 nan 8.280 nan 0.000 0.539 99 N N 1.018 119.847 118.700 0.215 0.000 2.280 99 N HA -0.060 4.681 4.740 0.001 0.000 0.192 99 N C -0.139 175.327 175.510 -0.073 0.000 1.109 99 N CA 0.363 53.476 53.050 0.105 0.000 0.855 99 N CB 0.443 38.976 38.487 0.077 0.000 0.974 99 N HN 0.251 nan 8.380 nan 0.000 0.482 100 D N 1.237 121.524 120.400 -0.187 0.000 2.692 100 D HA -0.202 4.438 4.640 0.001 0.000 0.233 100 D C -0.262 175.910 176.300 -0.213 0.000 1.172 100 D CA 0.374 54.086 54.000 -0.480 0.000 0.636 100 D CB -1.058 38.961 40.800 -1.301 0.000 1.028 100 D HN 0.389 nan 8.370 nan 0.000 0.419 101 A N 1.316 124.119 122.820 -0.029 0.000 2.546 101 A HA 0.245 4.566 4.320 0.001 0.000 0.243 101 A C 1.339 179.024 177.584 0.169 0.000 1.063 101 A CA 0.401 52.509 52.037 0.120 0.000 0.757 101 A CB 0.216 19.401 19.000 0.308 0.000 0.991 101 A HN 0.530 nan 8.150 nan 0.000 0.503 102 N N 1.373 120.173 118.700 0.167 0.000 2.205 102 N HA 0.202 4.943 4.740 0.001 0.000 0.201 102 N C -0.412 175.318 175.510 0.366 0.000 1.128 102 N CA 0.165 53.336 53.050 0.202 0.000 0.867 102 N CB 0.153 38.678 38.487 0.064 0.000 0.996 102 N HN 0.503 nan 8.380 nan 0.000 0.503 103 I N 0.806 121.572 120.570 0.326 0.000 2.533 103 I HA 0.265 4.436 4.170 0.001 0.000 0.290 103 I C -1.372 174.620 176.117 -0.209 0.000 1.056 103 I CA -1.246 60.108 61.300 0.091 0.000 1.057 103 I CB 2.568 40.567 38.000 -0.002 0.000 1.240 103 I HN -0.065 nan 8.210 nan 0.000 0.423 104 L N 7.017 127.722 121.223 -0.862 0.000 2.275 104 L HA 0.793 5.133 4.340 0.001 0.000 0.288 104 L C -0.220 176.324 176.870 -0.544 0.000 1.046 104 L CA 0.136 54.330 54.840 -1.077 0.000 0.805 104 L CB 1.197 42.100 42.059 -1.926 0.000 1.193 104 L HN 0.660 nan 8.230 nan 0.000 0.426 105 A N 6.499 129.095 122.820 -0.374 0.000 2.330 105 A HA 0.814 5.135 4.320 0.001 0.000 0.327 105 A C -1.112 176.334 177.584 -0.231 0.000 1.155 105 A CA -0.570 51.318 52.037 -0.249 0.000 0.803 105 A CB 0.704 19.599 19.000 -0.175 0.000 1.208 105 A HN 0.753 nan 8.150 nan 0.000 0.477 106 L N 1.366 122.469 121.223 -0.199 0.000 2.333 106 L HA 0.757 5.097 4.340 0.001 0.000 0.263 106 L C 0.416 177.197 176.870 -0.147 0.000 1.014 106 L CA -0.857 53.878 54.840 -0.175 0.000 0.820 106 L CB 2.673 44.622 42.059 -0.183 0.000 1.352 106 L HN 0.806 nan 8.230 nan 0.000 0.421 107 G N -0.209 108.513 108.800 -0.130 0.000 2.588 107 G HA2 0.264 4.225 3.960 0.001 0.000 0.312 107 G HA3 0.264 4.225 3.960 0.001 0.000 0.312 107 G C 0.283 175.120 174.900 -0.104 0.000 1.257 107 G CA -0.241 44.788 45.100 -0.119 0.000 0.994 107 G HN 0.840 nan 8.290 nan 0.000 0.498 108 E N 2.394 122.532 120.200 -0.104 0.000 2.209 108 E HA -0.148 4.203 4.350 0.001 0.000 0.196 108 E C 1.921 178.477 176.600 -0.073 0.000 0.993 108 E CA 0.834 57.181 56.400 -0.090 0.000 0.819 108 E CB 0.117 29.765 29.700 -0.086 0.000 0.745 108 E HN 0.563 nan 8.360 nan 0.000 0.477 109 R N -0.549 119.908 120.500 -0.071 0.000 2.310 109 R HA 0.058 4.399 4.340 0.001 0.000 0.202 109 R C 1.616 177.884 176.300 -0.053 0.000 0.933 109 R CA 0.191 56.257 56.100 -0.056 0.000 1.054 109 R CB 0.640 30.908 30.300 -0.053 0.000 0.985 109 R HN 0.097 nan 8.270 nan 0.000 0.489 110 V N -0.072 119.805 119.914 -0.062 0.000 2.854 110 V HA 0.057 4.178 4.120 0.001 0.000 0.236 110 V C 0.654 176.715 176.094 -0.055 0.000 1.157 110 V CA 0.231 62.497 62.300 -0.057 0.000 1.187 110 V CB 0.907 32.692 31.823 -0.063 0.000 0.949 110 V HN 0.040 nan 8.190 nan 0.000 0.488 111 V N -0.134 119.740 119.914 -0.066 0.000 2.472 111 V HA 0.909 5.030 4.120 0.001 0.000 0.290 111 V C 0.471 176.525 176.094 -0.067 0.000 1.037 111 V CA -0.396 61.865 62.300 -0.066 0.000 0.908 111 V CB 0.586 32.362 31.823 -0.079 0.000 0.985 111 V HN 0.233 nan 8.190 nan 0.000 0.454 112 G N 2.109 110.874 108.800 -0.058 0.000 2.634 112 G HA2 0.348 4.308 3.960 0.001 0.000 0.255 112 G HA3 0.348 4.308 3.960 0.001 0.000 0.255 112 G C 0.416 175.273 174.900 -0.072 0.000 1.205 112 G CA -0.126 44.940 45.100 -0.057 0.000 0.884 112 G HN 0.991 nan 8.290 nan 0.000 0.549 113 L N -0.059 121.123 121.223 -0.070 0.000 1.989 113 L HA -0.065 4.276 4.340 0.001 0.000 0.211 113 L C 2.233 179.042 176.870 -0.103 0.000 1.071 113 L CA 2.561 57.348 54.840 -0.088 0.000 0.749 113 L CB -0.816 41.201 42.059 -0.071 0.000 0.890 113 L HN 0.596 nan 8.230 nan 0.000 0.431 114 D N -0.805 119.549 120.400 -0.076 0.000 2.178 114 D HA -0.171 4.469 4.640 0.001 0.000 0.202 114 D C 2.065 178.315 176.300 -0.084 0.000 0.974 114 D CA 1.272 55.227 54.000 -0.075 0.000 0.841 114 D CB -0.244 40.532 40.800 -0.040 0.000 0.953 114 D HN 0.309 nan 8.370 nan 0.000 0.478 115 L N 0.894 122.074 121.223 -0.072 0.000 2.017 115 L HA -0.055 4.286 4.340 0.001 0.000 0.208 115 L C 2.048 178.858 176.870 -0.099 0.000 1.073 115 L CA 1.701 56.499 54.840 -0.069 0.000 0.745 115 L CB -0.938 41.089 42.059 -0.054 0.000 0.894 115 L HN 0.027 nan 8.230 nan 0.000 0.432 116 A N -0.428 122.317 122.820 -0.124 0.000 1.908 116 A HA -0.184 4.137 4.320 0.001 0.000 0.218 116 A C 2.261 179.710 177.584 -0.225 0.000 1.181 116 A CA 2.053 53.994 52.037 -0.159 0.000 0.627 116 A CB -0.952 17.951 19.000 -0.162 0.000 0.818 116 A HN 0.532 nan 8.150 nan 0.000 0.445 117 L N -0.928 120.121 121.223 -0.290 0.000 2.131 117 L HA -0.198 4.143 4.340 0.001 0.000 0.210 117 L C 2.307 178.983 176.870 -0.323 0.000 1.092 117 L CA 1.770 56.303 54.840 -0.510 0.000 0.759 117 L CB -0.683 41.026 42.059 -0.583 0.000 0.903 117 L HN 0.459 nan 8.230 nan 0.000 0.435 118 D N 0.541 120.848 120.400 -0.156 0.000 2.097 118 D HA -0.182 4.458 4.640 0.001 0.000 0.195 118 D C 2.222 178.505 176.300 -0.028 0.000 0.989 118 D CA 1.168 55.136 54.000 -0.054 0.000 0.827 118 D CB 0.097 40.878 40.800 -0.032 0.000 0.966 118 D HN 0.212 nan 8.370 nan 0.000 0.456 119 I N -0.309 120.226 120.570 -0.058 0.000 2.179 119 I HA -0.237 3.934 4.170 0.001 0.000 0.242 119 I C 2.339 178.463 176.117 0.011 0.000 1.088 119 I CA 0.538 61.820 61.300 -0.029 0.000 1.357 119 I CB -0.231 37.723 38.000 -0.077 0.000 1.051 119 I HN 0.014 nan 8.210 nan 0.000 0.409 120 V N 1.034 120.911 119.914 -0.060 0.000 2.287 120 V HA -0.366 3.755 4.120 0.001 0.000 0.248 120 V C 2.238 178.430 176.094 0.162 0.000 1.053 120 V CA 2.501 64.808 62.300 0.012 0.000 1.027 120 V CB -0.730 31.009 31.823 -0.140 0.000 0.646 120 V HN 0.515 nan 8.190 nan 0.000 0.447 121 D N -0.244 120.232 120.400 0.127 0.000 2.116 121 D HA -0.205 4.436 4.640 0.001 0.000 0.193 121 D C 2.127 178.533 176.300 0.176 0.000 0.998 121 D CA 2.183 56.321 54.000 0.230 0.000 0.836 121 D CB -0.164 40.774 40.800 0.229 0.000 0.951 121 D HN 0.414 nan 8.370 nan 0.000 0.449 122 T N -0.952 113.685 114.554 0.138 0.000 2.746 122 T HA -0.162 4.188 4.350 0.001 0.000 0.267 122 T C 1.313 176.102 174.700 0.147 0.000 1.039 122 T CA 1.297 63.468 62.100 0.118 0.000 1.142 122 T CB -0.614 68.309 68.868 0.092 0.000 0.866 122 T HN 0.384 nan 8.240 nan 0.000 0.444 123 W N 1.621 122.914 121.300 -0.012 0.000 2.358 123 W HA 0.029 4.689 4.660 0.000 0.000 0.303 123 W C 1.711 178.232 176.519 0.002 0.000 1.208 123 W CA 0.761 58.093 57.345 -0.022 0.000 1.274 123 W CB -0.506 28.930 29.460 -0.040 0.000 1.138 123 W HN 0.168 nan 8.180 nan 0.000 0.515 124 L N 0.302 121.609 121.223 0.139 0.000 2.275 124 L HA -0.140 4.200 4.340 0.001 0.000 0.215 124 L C 2.180 179.038 176.870 -0.020 0.000 1.119 124 L CA 1.290 56.134 54.840 0.007 0.000 0.790 124 L CB -0.581 41.558 42.059 0.133 0.000 0.919 124 L HN -0.077 nan 8.230 nan 0.000 0.443 125 K N -0.129 120.279 120.400 0.013 0.000 2.323 125 K HA 0.198 4.519 4.320 0.001 0.000 0.197 125 K C 0.929 177.510 176.600 -0.032 0.000 1.043 125 K CA 0.109 56.404 56.287 0.014 0.000 0.997 125 K CB 0.282 32.812 32.500 0.050 0.000 0.807 125 K HN 0.164 nan 8.250 nan 0.000 0.497 126 A N 2.070 124.846 122.820 -0.073 0.000 2.425 126 A HA 0.108 4.429 4.320 0.001 0.000 0.242 126 A C -0.512 177.016 177.584 -0.093 0.000 1.077 126 A CA 0.110 52.099 52.037 -0.080 0.000 0.781 126 A CB 0.246 19.190 19.000 -0.093 0.000 1.020 126 A HN 0.154 nan 8.150 nan 0.000 0.494 127 E N 0.214 120.389 120.200 -0.042 0.000 2.248 127 E HA 0.351 4.702 4.350 0.001 0.000 0.267 127 E C -1.278 175.363 176.600 0.068 0.000 0.877 127 E CA -0.671 55.728 56.400 -0.001 0.000 0.759 127 E CB 1.883 31.584 29.700 0.002 0.000 1.182 127 E HN 0.538 nan 8.360 nan 0.000 0.418 128 F N 2.599 122.508 119.950 -0.069 0.000 2.572 128 F HA -0.043 4.485 4.527 0.000 0.000 0.370 128 F C 1.047 176.849 175.800 0.003 0.000 1.103 128 F CA 0.431 58.409 58.000 -0.036 0.000 1.286 128 F CB 0.688 39.672 39.000 -0.026 0.000 1.105 128 F HN 0.414 nan 8.300 nan 0.000 0.583 129 Q N 4.613 124.105 119.800 -0.515 0.000 2.319 129 Q HA 0.216 4.557 4.340 0.001 0.000 0.202 129 Q C 1.463 177.148 176.000 -0.525 0.000 0.896 129 Q CA 0.515 56.094 55.803 -0.373 0.000 0.942 129 Q CB -0.108 28.561 28.738 -0.116 0.000 1.083 129 Q HN 1.053 nan 8.270 nan 0.000 0.510 130 G N 0.792 108.835 108.800 -1.262 0.000 2.581 130 G HA2 -0.252 3.708 3.960 0.001 0.000 0.291 130 G HA3 -0.252 3.708 3.960 0.001 0.000 0.291 130 G C 0.659 175.372 174.900 -0.312 0.000 1.277 130 G CA 0.560 45.203 45.100 -0.762 0.000 0.959 130 G HN 0.787 nan 8.290 nan 0.000 0.554 131 G N -0.492 108.199 108.800 -0.182 0.000 2.596 131 G HA2 -0.193 3.768 3.960 0.001 0.000 0.295 131 G HA3 -0.193 3.768 3.960 0.001 0.000 0.295 131 G C 1.342 176.135 174.900 -0.179 0.000 1.240 131 G CA 2.677 47.681 45.100 -0.160 0.000 0.985 131 G HN 2.199 nan 8.290 nan 0.000 0.555 132 R N -0.044 120.278 120.500 -0.297 0.000 2.159 132 R HA -0.094 4.246 4.340 0.001 0.000 0.237 132 R C 2.024 178.168 176.300 -0.259 0.000 1.131 132 R CA 2.216 58.142 56.100 -0.289 0.000 0.982 132 R CB -0.688 29.403 30.300 -0.349 0.000 0.868 132 R HN 0.759 nan 8.270 nan 0.000 0.453 133 H N 1.105 120.135 119.070 -0.067 0.000 2.389 133 H HA 0.087 4.644 4.556 0.002 0.000 0.299 133 H C 2.282 177.757 175.328 0.245 0.000 1.081 133 H CA 1.440 57.515 56.048 0.045 0.000 1.345 133 H CB -0.205 29.560 29.762 0.005 0.000 1.393 133 H HN 0.444 nan 8.280 nan 0.000 0.520 134 A N 0.850 123.855 122.820 0.309 0.000 1.898 134 A HA -0.146 4.175 4.320 0.001 0.000 0.216 134 A C 2.594 180.279 177.584 0.168 0.000 1.181 134 A CA 1.960 54.205 52.037 0.346 0.000 0.620 134 A CB -0.872 18.275 19.000 0.245 0.000 0.819 134 A HN 0.377 nan 8.150 nan 0.000 0.442 135 T N -0.180 114.423 114.554 0.081 0.000 2.720 135 T HA -0.158 4.193 4.350 0.001 0.000 0.268 135 T C 2.062 176.795 174.700 0.054 0.000 1.037 135 T CA 1.750 63.875 62.100 0.042 0.000 1.144 135 T CB -0.227 68.639 68.868 -0.003 0.000 0.864 135 T HN 0.542 nan 8.240 nan 0.000 0.444 136 R N 0.283 120.826 120.500 0.071 0.000 2.090 136 R HA 0.027 4.368 4.340 0.001 0.000 0.228 136 R C 2.538 178.891 176.300 0.089 0.000 1.110 136 R CA 0.733 56.880 56.100 0.077 0.000 0.973 136 R CB -0.624 29.730 30.300 0.091 0.000 0.869 136 R HN 0.211 nan 8.270 nan 0.000 0.440 137 V N 0.515 120.501 119.914 0.120 0.000 2.392 137 V HA -0.199 3.922 4.120 0.001 0.000 0.249 137 V C 2.373 178.498 176.094 0.051 0.000 1.059 137 V CA 2.145 64.490 62.300 0.076 0.000 1.051 137 V CB -0.975 30.880 31.823 0.052 0.000 0.658 137 V HN 0.564 nan 8.190 nan 0.000 0.455 138 G N -0.218 108.617 108.800 0.060 0.000 2.440 138 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 138 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 138 G C 1.645 176.566 174.900 0.036 0.000 1.154 138 G CA 0.897 46.022 45.100 0.042 0.000 0.767 138 G HN 0.484 nan 8.290 nan 0.000 0.552 139 K N -0.091 120.332 120.400 0.039 0.000 2.147 139 K HA 0.028 4.348 4.320 0.001 0.000 0.205 139 K C 2.420 179.044 176.600 0.040 0.000 1.049 139 K CA 0.796 57.105 56.287 0.036 0.000 0.936 139 K CB -0.225 32.296 32.500 0.036 0.000 0.722 139 K HN 0.366 nan 8.250 nan 0.000 0.446 140 I N 0.662 121.257 120.570 0.042 0.000 2.163 140 I HA -0.220 3.951 4.170 0.001 0.000 0.243 140 I C 2.524 178.665 176.117 0.039 0.000 1.085 140 I CA 1.447 62.771 61.300 0.041 0.000 1.347 140 I CB -0.788 37.233 38.000 0.035 0.000 1.044 140 I HN 0.279 nan 8.210 nan 0.000 0.408 141 G N 0.354 109.173 108.800 0.031 0.000 2.442 141 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 141 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 141 G C 1.524 176.441 174.900 0.028 0.000 1.141 141 G CA 0.695 45.810 45.100 0.026 0.000 0.763 141 G HN 0.444 nan 8.290 nan 0.000 0.554 142 E N -0.081 120.136 120.200 0.028 0.000 2.106 142 E HA -0.045 4.306 4.350 0.001 0.000 0.192 142 E C 2.510 179.128 176.600 0.031 0.000 0.984 142 E CA 0.488 56.900 56.400 0.021 0.000 0.806 142 E CB -0.117 29.594 29.700 0.017 0.000 0.750 142 E HN 0.528 nan 8.360 nan 0.000 0.458 143 I N 1.253 121.860 120.570 0.061 0.000 2.179 143 I HA -0.265 3.906 4.170 0.001 0.000 0.242 143 I C 2.205 178.413 176.117 0.152 0.000 1.088 143 I CA 1.242 62.615 61.300 0.122 0.000 1.357 143 I CB -0.332 37.749 38.000 0.136 0.000 1.051 143 I HN 0.069 nan 8.210 nan 0.000 0.409 144 E N 1.004 121.264 120.200 0.101 0.000 2.070 144 E HA -0.238 4.113 4.350 0.001 0.000 0.197 144 E C 2.148 178.788 176.600 0.067 0.000 1.004 144 E CA 1.142 57.597 56.400 0.091 0.000 0.805 144 E CB -0.053 29.678 29.700 0.052 0.000 0.744 144 E HN 0.324 nan 8.360 nan 0.000 0.451 145 K N 0.925 121.343 120.400 0.030 0.000 2.147 145 K HA -0.157 4.163 4.320 0.001 0.000 0.205 145 K C 1.998 178.572 176.600 -0.044 0.000 1.049 145 K CA 0.906 57.192 56.287 -0.001 0.000 0.936 145 K CB -0.210 32.285 32.500 -0.008 0.000 0.722 145 K HN 0.073 nan 8.250 nan 0.000 0.446 146 K N -0.051 120.297 120.400 -0.086 0.000 2.057 146 K HA -0.136 4.185 4.320 0.001 0.000 0.207 146 K C 1.303 177.655 176.600 -0.414 0.000 1.049 146 K CA 1.364 57.487 56.287 -0.274 0.000 0.931 146 K CB -0.014 32.262 32.500 -0.374 0.000 0.714 146 K HN 0.110 nan 8.250 nan 0.000 0.440 147 Y N 0.392 120.693 120.300 0.002 0.000 2.458 147 Y HA 0.204 4.754 4.550 0.000 0.000 0.256 147 Y C 1.136 177.036 175.900 -0.000 0.000 1.159 147 Y CA -0.542 57.559 58.100 0.001 0.000 1.261 147 Y CB 0.701 39.162 38.460 0.001 0.000 1.119 147 Y HN -0.014 nan 8.280 nan 0.000 0.524 148 S N 0.000 115.746 115.700 0.077 0.000 2.498 148 S HA 0.000 4.471 4.470 0.001 0.000 0.327 148 S CA 0.000 58.230 58.200 0.050 0.000 1.107 148 S CB 0.000 63.215 63.200 0.025 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517