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 3bdm_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 0.000 175.401 175.510 -0.182 0.000 1.280 2 N CA 0.000 52.741 53.050 -0.515 0.000 0.885 2 N CB 0.000 38.267 38.487 -0.367 0.000 1.341 5 R N 1.180 121.417 120.500 -0.438 0.000 2.228 5 R HA -0.299 4.041 4.340 -0.000 0.000 0.264 5 R C 1.502 177.567 176.300 -0.391 0.000 1.179 5 R CA 2.492 58.183 56.100 -0.681 0.000 0.998 5 R CB -0.827 29.096 30.300 -0.629 0.000 0.885 5 R HN 0.570 nan 8.270 nan 0.000 0.466 6 N N 0.067 118.644 118.700 -0.206 0.000 2.223 6 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 6 N C 0.780 176.171 175.510 -0.199 0.000 1.016 6 N CA 1.673 54.634 53.050 -0.149 0.000 0.863 6 N CB -0.047 38.388 38.487 -0.088 0.000 0.983 6 N HN 0.370 nan 8.380 nan 0.000 0.429 7 N N -1.684 116.809 118.700 -0.346 0.000 2.398 7 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 7 N C -0.315 174.750 175.510 -0.742 0.000 1.122 7 N CA 0.285 52.993 53.050 -0.570 0.000 0.866 7 N CB 0.285 38.298 38.487 -0.790 0.000 0.970 7 N HN 0.343 nan 8.380 nan 0.000 0.462 8 Y N -0.930 119.313 120.300 -0.095 0.000 2.738 8 Y HA 0.187 4.737 4.550 -0.000 0.000 0.249 8 Y C 0.090 176.035 175.900 0.075 0.000 1.157 8 Y CA -0.685 57.413 58.100 -0.004 0.000 1.189 8 Y CB 0.270 38.743 38.460 0.020 0.000 1.262 8 Y HN 0.055 nan 8.280 nan 0.000 0.554 9 D N -1.926 118.530 120.400 0.094 0.000 2.535 9 D HA 0.166 4.806 4.640 -0.000 0.000 0.229 9 D C 1.660 178.008 176.300 0.080 0.000 1.238 9 D CA 0.168 54.219 54.000 0.086 0.000 0.824 9 D CB -0.177 40.638 40.800 0.026 0.000 1.045 9 D HN 0.224 nan 8.370 nan 0.000 0.500 10 G N 0.447 109.277 108.800 0.051 0.000 2.534 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.217 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.217 10 G C -0.096 174.842 174.900 0.063 0.000 1.128 10 G CA 0.732 45.862 45.100 0.049 0.000 0.784 10 G HN 0.539 nan 8.290 nan 0.000 0.542 11 D N -4.150 116.283 120.400 0.056 0.000 2.764 11 D HA 0.202 4.842 4.640 -0.000 0.000 0.293 11 D C 0.286 176.590 176.300 0.007 0.000 1.287 11 D CA -0.366 53.664 54.000 0.050 0.000 0.768 11 D CB 0.003 40.876 40.800 0.123 0.000 1.288 11 D HN -0.169 nan 8.370 nan 0.000 0.426 12 T N -0.896 113.648 114.554 -0.017 0.000 3.100 12 T HA 0.051 4.401 4.350 -0.000 0.000 0.253 12 T C 1.296 175.926 174.700 -0.117 0.000 1.118 12 T CA 0.208 62.259 62.100 -0.081 0.000 1.058 12 T CB 0.082 68.898 68.868 -0.085 0.000 0.953 12 T HN 0.276 nan 8.240 nan 0.000 0.515 13 V N 2.302 122.190 119.914 -0.044 0.000 3.499 13 V HA 0.207 4.327 4.120 -0.000 0.000 0.308 13 V C -0.075 175.961 176.094 -0.096 0.000 1.319 13 V CA 0.591 62.851 62.300 -0.066 0.000 1.194 13 V CB -0.820 31.020 31.823 0.030 0.000 1.072 13 V HN 0.384 nan 8.190 nan 0.000 0.426 14 T N 0.675 115.163 114.554 -0.109 0.000 2.848 14 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 14 T C -0.951 173.699 174.700 -0.084 0.000 0.995 14 T CA -0.185 61.897 62.100 -0.030 0.000 0.970 14 T CB 1.430 70.351 68.868 0.088 0.000 0.976 14 T HN 0.046 nan 8.240 nan 0.000 0.441 15 F N 2.559 122.505 119.950 -0.006 0.000 2.399 15 F HA 0.519 5.046 4.527 -0.000 0.000 0.334 15 F C 1.256 176.948 175.800 -0.179 0.000 1.097 15 F CA -0.748 57.195 58.000 -0.095 0.000 1.076 15 F CB 1.361 40.304 39.000 -0.095 0.000 1.162 15 F HN 0.583 nan 8.300 nan 0.000 0.495 16 S N 2.618 118.290 115.700 -0.046 0.000 2.645 16 S HA 0.373 4.843 4.470 -0.000 0.000 0.266 16 S C -2.183 172.197 174.600 -0.366 0.000 1.258 16 S CA -1.214 56.730 58.200 -0.426 0.000 0.990 16 S CB 1.187 64.250 63.200 -0.228 0.000 0.967 16 S HN 0.384 nan 8.310 nan 0.000 0.556 17 P HA 0.099 nan 4.420 nan 0.000 0.261 17 P C 0.632 177.895 177.300 -0.061 0.000 1.288 17 P CA 0.617 63.613 63.100 -0.174 0.000 0.751 17 P CB -0.559 31.116 31.700 -0.041 0.000 1.103 18 I N -5.263 115.320 120.570 0.021 0.000 4.488 18 I HA -0.288 3.882 4.170 -0.000 0.000 0.054 18 I C 1.456 177.595 176.117 0.037 0.000 0.609 18 I CA 0.996 62.307 61.300 0.019 0.000 1.027 18 I CB -2.480 35.527 38.000 0.012 0.000 0.922 18 I HN 0.252 nan 8.210 nan 0.000 0.162 19 G N 3.386 112.104 108.800 -0.138 0.000 2.402 19 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.300 19 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.300 19 G C 0.267 175.158 174.900 -0.015 0.000 0.987 19 G CA 1.410 46.387 45.100 -0.205 0.000 0.881 19 G HN 0.660 nan 8.290 nan 0.000 0.512 20 R N -1.395 119.068 120.500 -0.061 0.000 2.720 20 R HA 0.748 5.088 4.340 -0.000 0.000 0.272 20 R C -0.024 176.101 176.300 -0.292 0.000 0.991 20 R CA -0.963 54.996 56.100 -0.234 0.000 1.010 20 R CB 1.292 31.251 30.300 -0.568 0.000 1.141 20 R HN 0.136 nan 8.270 nan 0.000 0.494 21 L N 2.870 123.874 121.223 -0.364 0.000 2.384 21 L HA 0.294 4.634 4.340 -0.000 0.000 0.261 21 L C 0.145 176.775 176.870 -0.401 0.000 1.024 21 L CA -0.348 54.282 54.840 -0.351 0.000 0.899 21 L CB 0.654 42.542 42.059 -0.284 0.000 1.243 21 L HN 0.638 nan 8.230 nan 0.000 0.449 22 F N 0.225 120.018 119.950 -0.262 0.000 2.095 22 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 22 F C 2.498 177.853 175.800 -0.742 0.000 1.104 22 F CA 1.260 58.945 58.000 -0.525 0.000 1.232 22 F CB -0.189 38.449 39.000 -0.603 0.000 0.987 22 F HN 0.524 nan 8.300 nan 0.000 0.475 23 Q N 0.370 119.978 119.800 -0.321 0.000 2.133 23 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 23 Q C 2.565 178.495 176.000 -0.117 0.000 0.991 23 Q CA 1.669 57.353 55.803 -0.198 0.000 0.867 23 Q CB -1.029 27.661 28.738 -0.080 0.000 0.911 23 Q HN 0.321 nan 8.270 nan 0.000 0.417 24 V N 0.775 120.610 119.914 -0.131 0.000 2.358 24 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 24 V C 2.110 178.177 176.094 -0.046 0.000 1.047 24 V CA 1.838 64.091 62.300 -0.079 0.000 1.035 24 V CB -0.488 31.274 31.823 -0.102 0.000 0.658 24 V HN 0.380 nan 8.190 nan 0.000 0.452 25 E N -0.819 119.332 120.200 -0.083 0.000 2.110 25 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 25 E C 2.207 178.914 176.600 0.178 0.000 0.988 25 E CA 1.333 57.743 56.400 0.016 0.000 0.804 25 E CB -0.151 29.558 29.700 0.015 0.000 0.745 25 E HN 0.640 nan 8.360 nan 0.000 0.458 26 Y N 0.337 120.691 120.300 0.089 0.000 2.242 26 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 26 Y C 2.298 178.222 175.900 0.040 0.000 1.137 26 Y CA 0.529 58.669 58.100 0.067 0.000 1.181 26 Y CB -1.072 37.425 38.460 0.061 0.000 0.989 26 Y HN 0.034 nan 8.280 nan 0.000 0.527 27 A N 0.156 123.088 122.820 0.186 0.000 1.865 27 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 27 A C 2.190 179.825 177.584 0.085 0.000 1.191 27 A CA 1.603 53.704 52.037 0.108 0.000 0.623 27 A CB -1.065 17.974 19.000 0.065 0.000 0.826 27 A HN 0.293 nan 8.150 nan 0.000 0.444 28 L N -0.118 121.144 121.223 0.066 0.000 2.129 28 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 28 L C 2.358 179.265 176.870 0.063 0.000 1.087 28 L CA 2.280 57.146 54.840 0.042 0.000 0.757 28 L CB -1.137 40.940 42.059 0.029 0.000 0.896 28 L HN 0.563 nan 8.230 nan 0.000 0.434 29 E N -0.299 119.960 120.200 0.098 0.000 2.077 29 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 29 E C 2.257 178.893 176.600 0.060 0.000 0.989 29 E CA 1.308 57.759 56.400 0.085 0.000 0.800 29 E CB -0.219 29.544 29.700 0.105 0.000 0.746 29 E HN 0.391 nan 8.360 nan 0.000 0.452 30 A N 0.387 123.245 122.820 0.064 0.000 1.986 30 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 30 A C 2.240 179.853 177.584 0.048 0.000 1.171 30 A CA 1.610 53.678 52.037 0.051 0.000 0.640 30 A CB -0.736 18.299 19.000 0.058 0.000 0.811 30 A HN 0.378 nan 8.150 nan 0.000 0.451 31 I N -1.229 119.371 120.570 0.049 0.000 2.233 31 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 31 I C 2.320 178.461 176.117 0.041 0.000 1.093 31 I CA 1.499 62.826 61.300 0.046 0.000 1.380 31 I CB -0.290 37.732 38.000 0.037 0.000 1.067 31 I HN 0.112 nan 8.210 nan 0.000 0.413 32 K N 0.646 121.070 120.400 0.039 0.000 2.209 32 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 32 K C 2.087 178.707 176.600 0.034 0.000 1.048 32 K CA 1.039 57.348 56.287 0.037 0.000 0.940 32 K CB -0.210 32.313 32.500 0.038 0.000 0.729 32 K HN 0.293 nan 8.250 nan 0.000 0.451 33 Q N -0.126 119.693 119.800 0.033 0.000 2.378 33 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 33 Q C 0.500 176.517 176.000 0.029 0.000 0.954 33 Q CA 0.305 56.124 55.803 0.027 0.000 0.901 33 Q CB 0.176 28.927 28.738 0.023 0.000 0.981 33 Q HN 0.309 nan 8.270 nan 0.000 0.483 34 G N 0.105 108.926 108.800 0.035 0.000 2.572 34 G HA2 0.172 4.132 3.960 -0.000 0.000 0.261 34 G HA3 0.172 4.132 3.960 -0.000 0.000 0.261 34 G C -0.781 174.142 174.900 0.040 0.000 1.197 34 G CA -0.438 44.685 45.100 0.039 0.000 0.870 34 G HN 0.164 nan 8.290 nan 0.000 0.548 35 S N -0.772 114.953 115.700 0.043 0.000 2.560 35 S HA 0.083 4.553 4.470 -0.000 0.000 0.284 35 S C 0.656 175.284 174.600 0.047 0.000 1.327 35 S CA -0.545 57.683 58.200 0.047 0.000 1.055 35 S CB 0.790 64.023 63.200 0.056 0.000 0.868 35 S HN 0.787 nan 8.310 nan 0.000 0.506 36 V N 4.497 124.437 119.914 0.043 0.000 2.872 36 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 36 V C 0.412 176.531 176.094 0.042 0.000 1.072 36 V CA 0.904 63.228 62.300 0.040 0.000 1.148 36 V CB 1.308 33.151 31.823 0.033 0.000 0.954 36 V HN 1.052 nan 8.190 nan 0.000 0.490 37 T N 4.498 119.077 114.554 0.043 0.000 3.012 37 T HA 0.569 4.919 4.350 -0.000 0.000 0.330 37 T C -1.495 173.232 174.700 0.045 0.000 1.321 37 T CA -0.369 61.757 62.100 0.043 0.000 1.067 37 T CB 1.388 70.287 68.868 0.051 0.000 1.235 37 T HN 0.628 nan 8.240 nan 0.000 0.479 38 V N 2.794 122.733 119.914 0.041 0.000 2.769 38 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 38 V C 0.615 176.741 176.094 0.052 0.000 1.061 38 V CA -0.447 61.883 62.300 0.050 0.000 0.931 38 V CB 2.075 33.927 31.823 0.048 0.000 1.010 38 V HN 1.125 nan 8.190 nan 0.000 0.433 39 G N 3.465 112.304 108.800 0.065 0.000 2.617 39 G HA2 0.818 4.778 3.960 -0.000 0.000 0.306 39 G HA3 0.818 4.778 3.960 -0.000 0.000 0.306 39 G C -1.421 173.528 174.900 0.081 0.000 1.360 39 G CA -0.576 44.565 45.100 0.070 0.000 0.983 39 G HN 1.075 nan 8.290 nan 0.000 0.496 40 L N -0.081 121.192 121.223 0.083 0.000 2.556 40 L HA 0.934 5.274 4.340 -0.000 0.000 0.257 40 L C -0.862 176.068 176.870 0.101 0.000 0.955 40 L CA -1.391 53.508 54.840 0.099 0.000 0.850 40 L CB 2.335 44.452 42.059 0.096 0.000 1.398 40 L HN 0.830 nan 8.230 nan 0.000 0.412 41 R N 0.929 121.504 120.500 0.125 0.000 2.855 41 R HA 0.910 5.250 4.340 -0.000 0.000 0.266 41 R C -0.862 175.523 176.300 0.142 0.000 1.034 41 R CA -0.046 56.131 56.100 0.129 0.000 0.944 41 R CB 1.941 32.311 30.300 0.117 0.000 1.219 41 R HN 0.937 nan 8.270 nan 0.000 0.474 42 S N -0.302 115.479 115.700 0.136 0.000 2.993 42 S HA 0.353 4.823 4.470 -0.000 0.000 0.281 42 S C 0.042 174.720 174.600 0.129 0.000 1.033 42 S CA -0.914 57.361 58.200 0.124 0.000 0.950 42 S CB 0.765 64.031 63.200 0.111 0.000 1.349 42 S HN 0.691 nan 8.310 nan 0.000 0.652 43 N N 0.931 119.702 118.700 0.118 0.000 2.299 43 N HA 0.127 4.867 4.740 -0.000 0.000 0.187 43 N C 1.049 176.644 175.510 0.142 0.000 1.099 43 N CA 1.222 54.339 53.050 0.111 0.000 0.867 43 N CB 0.379 38.920 38.487 0.089 0.000 0.974 43 N HN 0.850 nan 8.380 nan 0.000 0.477 44 T N -3.380 111.259 114.554 0.141 0.000 2.964 44 T HA 0.205 4.555 4.350 -0.000 0.000 0.249 44 T C 0.269 174.808 174.700 -0.268 0.000 1.000 44 T CA 0.221 62.336 62.100 0.025 0.000 0.992 44 T CB 0.410 69.349 68.868 0.118 0.000 1.087 44 T HN 0.003 nan 8.240 nan 0.000 0.489 45 H N 0.480 119.551 119.070 0.002 0.000 2.946 45 H HA 0.835 5.391 4.556 -0.000 0.000 0.365 45 H C -0.993 174.364 175.328 0.049 0.000 1.197 45 H CA -0.591 55.452 56.048 -0.009 0.000 1.131 45 H CB 1.922 31.666 29.762 -0.030 0.000 1.849 45 H HN 0.429 nan 8.280 nan 0.000 0.555 46 A N 1.365 124.290 122.820 0.174 0.000 2.374 46 A HA 0.702 5.022 4.320 -0.000 0.000 0.305 46 A C -1.249 176.390 177.584 0.091 0.000 1.053 46 A CA -0.593 51.524 52.037 0.133 0.000 0.726 46 A CB 0.913 20.001 19.000 0.147 0.000 1.229 46 A HN 0.386 nan 8.150 nan 0.000 0.431 47 V N 2.228 122.180 119.914 0.064 0.000 2.864 47 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 47 V C -0.402 175.701 176.094 0.015 0.000 1.073 47 V CA -0.594 61.713 62.300 0.012 0.000 0.956 47 V CB 1.824 33.642 31.823 -0.008 0.000 1.023 47 V HN 0.805 nan 8.190 nan 0.000 0.435 48 L N 2.648 123.858 121.223 -0.022 0.000 2.408 48 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 48 L C -1.301 175.554 176.870 -0.026 0.000 0.986 48 L CA -0.765 54.076 54.840 0.001 0.000 0.820 48 L CB 2.358 44.434 42.059 0.027 0.000 1.303 48 L HN 0.394 nan 8.230 nan 0.000 0.411 49 V N 1.685 121.595 119.914 -0.007 0.000 2.623 49 V HA 0.837 4.957 4.120 -0.000 0.000 0.304 49 V C -0.419 175.679 176.094 0.006 0.000 1.054 49 V CA -0.491 61.798 62.300 -0.019 0.000 0.882 49 V CB 1.725 33.531 31.823 -0.029 0.000 1.002 49 V HN 0.849 nan 8.190 nan 0.000 0.424 50 A N 4.008 126.833 122.820 0.008 0.000 2.435 50 A HA 0.920 5.240 4.320 -0.000 0.000 0.304 50 A C -1.458 176.141 177.584 0.025 0.000 1.064 50 A CA -0.668 51.384 52.037 0.026 0.000 0.727 50 A CB 1.792 20.816 19.000 0.039 0.000 1.284 50 A HN 0.887 nan 8.150 nan 0.000 0.415 51 L N 1.626 122.871 121.223 0.037 0.000 2.264 51 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 51 L C -0.120 176.799 176.870 0.081 0.000 1.039 51 L CA -0.026 54.842 54.840 0.046 0.000 0.829 51 L CB 0.356 42.441 42.059 0.044 0.000 1.211 51 L HN 0.624 nan 8.230 nan 0.000 0.427 52 K N 5.043 125.505 120.400 0.104 0.000 2.322 52 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 52 K C -0.205 176.588 176.600 0.321 0.000 1.042 52 K CA -0.384 56.014 56.287 0.184 0.000 0.958 52 K CB 1.120 33.738 32.500 0.197 0.000 0.984 52 K HN 0.549 nan 8.250 nan 0.000 0.473 53 R N 2.311 122.935 120.500 0.206 0.000 2.573 53 R HA 0.197 4.537 4.340 -0.000 0.000 0.272 53 R C -0.537 175.712 176.300 -0.085 0.000 1.009 53 R CA -0.596 55.571 56.100 0.112 0.000 1.059 53 R CB 0.762 31.090 30.300 0.048 0.000 1.112 53 R HN 0.847 nan 8.270 nan 0.000 0.517 54 N N 1.377 119.890 118.700 -0.313 0.000 2.455 54 N HA 0.302 5.042 4.740 -0.000 0.000 0.278 54 N C -0.641 174.711 175.510 -0.264 0.000 1.291 54 N CA -0.491 52.254 53.050 -0.509 0.000 0.780 54 N CB 1.686 39.429 38.487 -1.240 0.000 1.520 54 N HN 0.517 nan 8.380 nan 0.000 0.486 55 A N 0.641 123.338 122.820 -0.206 0.000 1.849 55 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 55 A C 0.223 177.744 177.584 -0.104 0.000 1.269 55 A CA 1.339 53.305 52.037 -0.118 0.000 0.605 55 A CB -0.742 18.209 19.000 -0.083 0.000 0.937 55 A HN 0.753 nan 8.150 nan 0.000 0.461 56 D N -2.329 118.011 120.400 -0.099 0.000 2.570 56 D HA 0.501 5.141 4.640 -0.000 0.000 0.266 56 D C 0.284 176.535 176.300 -0.081 0.000 1.182 56 D CA -0.272 53.688 54.000 -0.068 0.000 1.088 56 D CB 0.395 41.169 40.800 -0.044 0.000 1.186 56 D HN 0.125 nan 8.370 nan 0.000 0.618 57 E N -0.899 119.277 120.200 -0.040 0.000 2.526 57 E HA 0.240 4.590 4.350 -0.000 0.000 0.208 57 E C 0.569 177.168 176.600 -0.002 0.000 0.997 57 E CA 0.154 56.545 56.400 -0.014 0.000 0.961 57 E CB 0.356 30.062 29.700 0.011 0.000 1.030 57 E HN 0.133 nan 8.360 nan 0.000 0.483 58 L N -0.334 120.879 121.223 -0.016 0.000 2.616 58 L HA 0.236 4.576 4.340 -0.000 0.000 0.229 58 L C 1.049 177.911 176.870 -0.013 0.000 1.110 58 L CA 0.094 54.931 54.840 -0.005 0.000 0.884 58 L CB 0.151 42.206 42.059 -0.006 0.000 1.115 58 L HN -0.012 nan 8.230 nan 0.000 0.481 59 S N -1.400 114.275 115.700 -0.042 0.000 2.666 59 S HA 0.677 5.147 4.470 -0.000 0.000 0.279 59 S C 0.426 174.991 174.600 -0.057 0.000 1.149 59 S CA -0.052 58.114 58.200 -0.055 0.000 1.020 59 S CB 1.218 64.365 63.200 -0.089 0.000 1.127 59 S HN 0.185 nan 8.310 nan 0.000 0.537 64 Q N 4.429 124.286 119.800 0.094 0.000 2.283 64 Q HA 0.077 4.417 4.340 -0.000 0.000 0.301 64 Q C 0.037 176.093 176.000 0.093 0.000 1.063 64 Q CA -0.102 55.745 55.803 0.074 0.000 0.952 64 Q CB 0.682 29.445 28.738 0.041 0.000 1.166 64 Q HN 0.603 nan 8.270 nan 0.000 0.381 65 K N 3.489 123.936 120.400 0.077 0.000 2.448 65 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 65 K C -0.245 176.396 176.600 0.068 0.000 1.009 65 K CA -0.077 56.254 56.287 0.073 0.000 0.995 65 K CB 0.842 33.380 32.500 0.062 0.000 0.917 65 K HN 0.486 nan 8.250 nan 0.000 0.481 66 K N 2.284 122.726 120.400 0.069 0.000 2.425 66 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 66 K C 0.124 176.766 176.600 0.070 0.000 1.128 66 K CA 0.081 56.408 56.287 0.067 0.000 1.000 66 K CB 0.405 32.945 32.500 0.066 0.000 0.961 66 K HN 0.603 nan 8.250 nan 0.000 0.555 67 I N 1.695 122.310 120.570 0.076 0.000 2.433 67 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 67 I C -0.448 175.736 176.117 0.112 0.000 1.001 67 I CA -0.758 60.605 61.300 0.105 0.000 1.119 67 I CB 1.712 39.778 38.000 0.110 0.000 1.289 67 I HN -0.198 nan 8.210 nan 0.000 0.438 68 I N 5.479 126.114 120.570 0.108 0.000 2.545 68 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 68 I C -0.347 175.740 176.117 -0.050 0.000 1.040 68 I CA -0.808 60.518 61.300 0.043 0.000 1.068 68 I CB 2.041 40.037 38.000 -0.008 0.000 1.251 68 I HN 0.489 nan 8.210 nan 0.000 0.424 69 K N 4.619 124.966 120.400 -0.089 0.000 2.227 69 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 69 K C -0.094 176.296 176.600 -0.350 0.000 1.041 69 K CA -0.460 55.581 56.287 -0.410 0.000 0.905 69 K CB 1.333 33.780 32.500 -0.088 0.000 1.068 69 K HN 0.809 nan 8.250 nan 0.000 0.470 70 C N 2.998 122.008 119.300 -0.483 0.000 2.735 70 C HA 0.255 4.715 4.460 -0.000 0.000 0.271 70 C C 0.381 175.229 174.990 -0.236 0.000 1.281 70 C CA -0.086 58.750 59.018 -0.303 0.000 1.719 70 C CB -0.602 26.956 27.740 -0.303 0.000 2.024 70 C HN 0.905 nan 8.230 nan 0.000 0.566 71 D N -1.562 118.676 120.400 -0.270 0.000 2.827 71 D HA 0.061 4.701 4.640 -0.000 0.000 0.336 71 D C -0.059 176.206 176.300 -0.058 0.000 1.374 71 D CA -0.316 53.619 54.000 -0.108 0.000 0.794 71 D CB 0.450 41.226 40.800 -0.040 0.000 1.364 71 D HN -0.224 nan 8.370 nan 0.000 0.464 72 E N -0.537 119.721 120.200 0.096 0.000 2.338 72 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 72 E C 0.922 177.656 176.600 0.223 0.000 1.007 72 E CA 1.158 57.645 56.400 0.145 0.000 0.849 72 E CB -0.338 29.443 29.700 0.135 0.000 0.774 72 E HN 0.589 nan 8.360 nan 0.000 0.506 73 H N -2.874 116.226 119.070 0.050 0.000 2.923 73 H HA 0.520 5.076 4.556 -0.000 0.000 0.268 73 H C 0.477 175.855 175.328 0.082 0.000 1.148 73 H CA -0.364 55.747 56.048 0.106 0.000 1.146 73 H CB 0.517 30.337 29.762 0.096 0.000 1.607 73 H HN -0.116 nan 8.280 nan 0.000 0.566 74 M N 0.886 120.222 119.600 -0.439 0.000 2.470 74 M HA 0.576 5.056 4.480 -0.000 0.000 0.285 74 M C -1.602 174.204 176.300 -0.822 0.000 1.213 74 M CA -0.461 54.536 55.300 -0.505 0.000 0.901 74 M CB 2.546 34.753 32.600 -0.656 0.000 1.718 74 M HN 0.454 nan 8.290 nan 0.000 0.469 75 G N 2.683 111.053 108.800 -0.717 0.000 2.559 75 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 75 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 75 G C -2.302 172.483 174.900 -0.193 0.000 1.424 75 G CA -0.784 43.726 45.100 -0.984 0.000 0.786 75 G HN 1.058 nan 8.290 nan 0.000 0.485 76 L N -1.734 119.456 121.223 -0.054 0.000 2.568 76 L HA 0.951 5.291 4.340 -0.000 0.000 0.257 76 L C -0.499 176.429 176.870 0.098 0.000 1.024 76 L CA -0.911 53.958 54.840 0.047 0.000 0.854 76 L CB 1.882 43.924 42.059 -0.028 0.000 1.460 76 L HN 0.947 nan 8.230 nan 0.000 0.409 77 S N 1.350 117.106 115.700 0.094 0.000 2.607 77 S HA 0.883 5.353 4.470 -0.000 0.000 0.303 77 S C -0.603 174.042 174.600 0.075 0.000 1.086 77 S CA -0.711 57.541 58.200 0.087 0.000 0.995 77 S CB 1.959 65.208 63.200 0.083 0.000 1.084 77 S HN 0.938 nan 8.310 nan 0.000 0.507 78 L N -1.518 119.748 121.223 0.072 0.000 2.309 78 L HA 1.075 5.415 4.340 -0.000 0.000 0.261 78 L C -0.717 176.197 176.870 0.073 0.000 1.021 78 L CA -1.206 53.679 54.840 0.076 0.000 0.823 78 L CB 1.631 43.731 42.059 0.070 0.000 1.366 78 L HN 1.019 nan 8.230 nan 0.000 0.423 79 A N 0.463 123.329 122.820 0.078 0.000 2.497 79 A HA 0.900 5.220 4.320 -0.000 0.000 0.280 79 A C -0.033 177.593 177.584 0.071 0.000 1.065 79 A CA 0.289 52.367 52.037 0.068 0.000 0.781 79 A CB 0.462 19.500 19.000 0.062 0.000 1.289 79 A HN 2.006 nan 8.150 nan 0.000 0.415 80 G N 0.487 109.326 108.800 0.064 0.000 2.236 80 G HA2 0.177 4.137 3.960 -0.000 0.000 0.231 80 G HA3 0.177 4.137 3.960 -0.000 0.000 0.231 80 G C -0.801 174.137 174.900 0.064 0.000 1.334 80 G CA -0.578 44.561 45.100 0.065 0.000 1.137 80 G HN 1.164 nan 8.290 nan 0.000 0.482 81 L N 1.851 123.117 121.223 0.072 0.000 2.600 81 L HA 0.369 4.709 4.340 -0.000 0.000 0.278 81 L C 2.168 179.080 176.870 0.070 0.000 1.139 81 L CA 0.303 55.182 54.840 0.065 0.000 0.933 81 L CB 0.415 42.515 42.059 0.068 0.000 1.266 81 L HN 0.934 nan 8.230 nan 0.000 0.471 82 A N 6.254 129.107 122.820 0.055 0.000 1.917 82 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 82 A C -0.109 177.508 177.584 0.055 0.000 1.182 82 A CA 1.556 53.625 52.037 0.053 0.000 0.633 82 A CB -1.305 17.720 19.000 0.042 0.000 0.819 82 A HN 0.615 nan 8.150 nan 0.000 0.448 83 P HA -0.134 nan 4.420 nan 0.000 0.216 83 P C 0.491 177.837 177.300 0.076 0.000 1.153 83 P CA 1.548 64.679 63.100 0.051 0.000 0.858 83 P CB -0.116 31.607 31.700 0.039 0.000 0.789 84 D N -0.976 119.487 120.400 0.105 0.000 2.178 84 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 84 D C 1.994 178.376 176.300 0.137 0.000 0.974 84 D CA 1.368 55.476 54.000 0.181 0.000 0.841 84 D CB -0.804 40.151 40.800 0.258 0.000 0.953 84 D HN 0.055 nan 8.370 nan 0.000 0.478 85 A N 0.717 123.592 122.820 0.092 0.000 1.933 85 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 85 A C 2.159 179.757 177.584 0.023 0.000 1.175 85 A CA 1.520 53.585 52.037 0.047 0.000 0.628 85 A CB -0.454 18.577 19.000 0.051 0.000 0.814 85 A HN 0.133 nan 8.150 nan 0.000 0.444 86 R N -0.328 120.195 120.500 0.039 0.000 2.070 86 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 86 R C 1.985 178.305 176.300 0.033 0.000 1.137 86 R CA 1.957 58.075 56.100 0.030 0.000 0.945 86 R CB -0.555 29.767 30.300 0.036 0.000 0.845 86 R HN 0.269 nan 8.270 nan 0.000 0.430 87 V N 1.568 121.518 119.914 0.060 0.000 2.282 87 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 87 V C 2.439 178.559 176.094 0.043 0.000 1.057 87 V CA 1.997 64.344 62.300 0.079 0.000 1.032 87 V CB -0.458 31.459 31.823 0.155 0.000 0.645 87 V HN 0.367 nan 8.190 nan 0.000 0.447 88 L N 0.544 121.749 121.223 -0.029 0.000 2.027 88 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 88 L C 2.754 179.582 176.870 -0.071 0.000 1.074 88 L CA 1.841 56.594 54.840 -0.146 0.000 0.745 88 L CB -0.721 41.132 42.059 -0.342 0.000 0.898 88 L HN 0.571 nan 8.230 nan 0.000 0.433 89 S N -0.768 114.891 115.700 -0.068 0.000 2.402 89 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 89 S C 1.829 176.399 174.600 -0.050 0.000 1.021 89 S CA 1.236 59.391 58.200 -0.076 0.000 0.974 89 S CB -0.560 62.599 63.200 -0.069 0.000 0.800 89 S HN 0.423 nan 8.310 nan 0.000 0.484 90 N N 0.563 119.257 118.700 -0.010 0.000 2.188 90 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 90 N C 1.616 177.134 175.510 0.014 0.000 1.018 90 N CA 1.471 54.521 53.050 0.001 0.000 0.858 90 N CB -0.368 38.133 38.487 0.024 0.000 0.989 90 N HN 0.693 nan 8.380 nan 0.000 0.426 91 Y N 0.882 121.132 120.300 -0.083 0.000 2.242 91 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 91 Y C 2.201 178.041 175.900 -0.100 0.000 1.137 91 Y CA 0.826 58.874 58.100 -0.086 0.000 1.181 91 Y CB -0.354 38.041 38.460 -0.109 0.000 0.989 91 Y HN -0.022 nan 8.280 nan 0.000 0.527 92 L N 0.972 122.123 121.223 -0.120 0.000 2.093 92 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 92 L C 2.343 179.081 176.870 -0.220 0.000 1.085 92 L CA 1.548 56.258 54.840 -0.216 0.000 0.755 92 L CB -0.711 41.264 42.059 -0.141 0.000 0.904 92 L HN 0.140 nan 8.230 nan 0.000 0.435 93 R N -1.046 119.359 120.500 -0.159 0.000 2.073 93 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 93 R C 2.229 178.458 176.300 -0.118 0.000 1.134 93 R CA 1.881 57.906 56.100 -0.124 0.000 0.952 93 R CB -0.343 29.905 30.300 -0.087 0.000 0.850 93 R HN 0.537 nan 8.270 nan 0.000 0.433 94 Q N 0.033 119.743 119.800 -0.150 0.000 2.061 94 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 94 Q C 2.205 178.123 176.000 -0.137 0.000 0.984 94 Q CA 1.203 56.929 55.803 -0.128 0.000 0.846 94 Q CB -0.070 28.576 28.738 -0.153 0.000 0.902 94 Q HN 0.277 nan 8.270 nan 0.000 0.421 95 Q N 0.075 119.694 119.800 -0.301 0.000 2.135 95 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 95 Q C 2.248 178.222 176.000 -0.044 0.000 0.981 95 Q CA 1.148 56.815 55.803 -0.226 0.000 0.856 95 Q CB -0.757 27.750 28.738 -0.384 0.000 0.902 95 Q HN 0.449 nan 8.270 nan 0.000 0.425 96 C N 0.742 120.006 119.300 -0.061 0.000 2.429 96 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 96 C C 2.546 177.566 174.990 0.050 0.000 1.262 96 C CA 0.625 59.653 59.018 0.016 0.000 1.733 96 C CB -1.257 26.480 27.740 -0.005 0.000 2.010 96 C HN 0.613 nan 8.230 nan 0.000 0.483 97 N N -1.077 117.640 118.700 0.029 0.000 2.142 97 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 97 N C 1.762 177.316 175.510 0.073 0.000 1.023 97 N CA 1.142 54.214 53.050 0.038 0.000 0.852 97 N CB -0.216 38.282 38.487 0.019 0.000 0.998 97 N HN 0.668 nan 8.380 nan 0.000 0.424 98 Y N 1.118 121.405 120.300 -0.021 0.000 2.224 98 Y HA -0.136 4.414 4.550 -0.000 0.000 0.289 98 Y C 2.789 178.735 175.900 0.076 0.000 1.146 98 Y CA 1.496 59.601 58.100 0.009 0.000 1.182 98 Y CB -0.513 37.946 38.460 -0.001 0.000 0.983 98 Y HN -0.037 nan 8.280 nan 0.000 0.524 99 S N -1.000 114.836 115.700 0.228 0.000 2.382 99 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 99 S C 2.141 176.807 174.600 0.110 0.000 1.027 99 S CA 1.535 59.864 58.200 0.214 0.000 0.991 99 S CB -0.467 62.818 63.200 0.142 0.000 0.823 99 S HN 0.601 nan 8.310 nan 0.000 0.469 100 S N 1.823 117.547 115.700 0.040 0.000 2.338 100 S HA 0.030 4.500 4.470 -0.000 0.000 0.218 100 S C 1.836 176.408 174.600 -0.048 0.000 1.032 100 S CA 1.318 59.519 58.200 0.002 0.000 0.999 100 S CB -0.680 62.519 63.200 -0.002 0.000 0.905 100 S HN 0.431 nan 8.310 nan 0.000 0.439 101 L N 1.210 122.379 121.223 -0.090 0.000 1.971 101 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 101 L C 2.471 179.196 176.870 -0.241 0.000 1.072 101 L CA 1.187 55.938 54.840 -0.147 0.000 0.758 101 L CB -0.866 41.102 42.059 -0.152 0.000 0.889 101 L HN 0.189 nan 8.230 nan 0.000 0.433 102 V N -1.198 118.471 119.914 -0.408 0.000 2.283 102 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 102 V C 1.787 177.511 176.094 -0.617 0.000 1.039 102 V CA 1.825 63.750 62.300 -0.626 0.000 1.016 102 V CB -0.437 30.751 31.823 -1.058 0.000 0.650 102 V HN 0.270 nan 8.190 nan 0.000 0.449 103 F N -0.723 119.125 119.950 -0.171 0.000 2.695 103 F HA 0.334 4.861 4.527 0.000 0.000 0.303 103 F C 1.206 176.959 175.800 -0.079 0.000 1.091 103 F CA 0.214 58.154 58.000 -0.099 0.000 1.300 103 F CB -0.598 38.362 39.000 -0.068 0.000 1.071 103 F HN 0.205 nan 8.300 nan 0.000 0.578 104 N N 1.695 120.426 118.700 0.053 0.000 2.738 104 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 104 N C -0.038 175.493 175.510 0.035 0.000 1.047 104 N CA 0.055 53.116 53.050 0.017 0.000 0.707 104 N CB -0.360 38.126 38.487 -0.002 0.000 0.937 104 N HN 0.386 nan 8.380 nan 0.000 0.545 105 R N 1.020 121.552 120.500 0.053 0.000 2.621 105 R HA 0.302 4.642 4.340 -0.000 0.000 0.284 105 R C -1.019 175.264 176.300 -0.029 0.000 0.998 105 R CA -0.727 55.380 56.100 0.011 0.000 0.895 105 R CB 1.066 31.381 30.300 0.025 0.000 1.195 105 R HN 0.069 nan 8.270 nan 0.000 0.450 106 K N 3.209 123.546 120.400 -0.105 0.000 2.322 106 K HA 0.115 4.435 4.320 -0.000 0.000 0.283 106 K C -0.281 176.265 176.600 -0.090 0.000 1.042 106 K CA -0.518 55.645 56.287 -0.208 0.000 0.958 106 K CB 0.788 32.983 32.500 -0.507 0.000 0.984 106 K HN 0.301 nan 8.250 nan 0.000 0.473 107 L N 3.363 124.617 121.223 0.052 0.000 2.477 107 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 107 L C -0.211 176.742 176.870 0.138 0.000 1.157 107 L CA 0.548 55.439 54.840 0.086 0.000 0.889 107 L CB 0.146 42.256 42.059 0.086 0.000 1.158 107 L HN 0.731 nan 8.230 nan 0.000 0.473 108 A N 4.760 127.592 122.820 0.020 0.000 2.425 108 A HA 0.317 4.637 4.320 -0.000 0.000 0.249 108 A C 1.286 178.826 177.584 -0.074 0.000 1.084 108 A CA -0.089 51.931 52.037 -0.029 0.000 0.781 108 A CB 0.430 19.379 19.000 -0.086 0.000 1.019 108 A HN 0.784 nan 8.150 nan 0.000 0.490 109 V N 1.992 121.818 119.914 -0.147 0.000 2.332 109 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 109 V C 2.461 178.424 176.094 -0.218 0.000 1.055 109 V CA 2.558 64.748 62.300 -0.183 0.000 1.038 109 V CB -1.038 30.664 31.823 -0.202 0.000 0.651 109 V HN 1.117 nan 8.190 nan 0.000 0.450 110 E N 0.338 120.362 120.200 -0.293 0.000 2.118 110 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 110 E C 2.334 178.815 176.600 -0.198 0.000 0.992 110 E CA 1.731 57.974 56.400 -0.260 0.000 0.804 110 E CB -0.100 29.481 29.700 -0.198 0.000 0.741 110 E HN 0.525 nan 8.360 nan 0.000 0.458 111 R N -0.049 120.420 120.500 -0.053 0.000 2.093 111 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 111 R C 2.193 178.497 176.300 0.006 0.000 1.101 111 R CA 1.265 57.405 56.100 0.067 0.000 0.979 111 R CB -0.350 29.966 30.300 0.027 0.000 0.877 111 R HN 0.213 nan 8.270 nan 0.000 0.441 112 A N 0.202 122.988 122.820 -0.057 0.000 1.883 112 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 112 A C 2.355 179.895 177.584 -0.073 0.000 1.186 112 A CA 1.845 53.841 52.037 -0.070 0.000 0.624 112 A CB -1.521 17.415 19.000 -0.107 0.000 0.822 112 A HN 0.568 nan 8.150 nan 0.000 0.444 113 G N -1.248 107.476 108.800 -0.127 0.000 2.446 113 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 113 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 113 G C 1.494 176.334 174.900 -0.100 0.000 1.168 113 G CA 1.164 46.178 45.100 -0.143 0.000 0.771 113 G HN 0.670 nan 8.290 nan 0.000 0.551 114 H N 0.422 119.487 119.070 -0.009 0.000 2.387 114 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 114 H C 2.761 178.097 175.328 0.013 0.000 1.099 114 H CA 1.083 57.132 56.048 0.002 0.000 1.315 114 H CB -0.352 29.402 29.762 -0.014 0.000 1.380 114 H HN 0.271 nan 8.280 nan 0.000 0.513 115 L N 0.103 121.407 121.223 0.134 0.000 2.017 115 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 115 L C 2.742 179.671 176.870 0.099 0.000 1.073 115 L CA 0.833 55.753 54.840 0.135 0.000 0.745 115 L CB -0.542 41.602 42.059 0.141 0.000 0.894 115 L HN 0.153 nan 8.230 nan 0.000 0.432 116 L N -0.709 120.527 121.223 0.021 0.000 1.989 116 L HA -0.325 4.015 4.340 -0.000 0.000 0.211 116 L C 2.997 179.852 176.870 -0.026 0.000 1.071 116 L CA 1.563 56.312 54.840 -0.152 0.000 0.749 116 L CB -0.682 41.165 42.059 -0.353 0.000 0.890 116 L HN 0.527 nan 8.230 nan 0.000 0.431 117 C N 0.688 120.051 119.300 0.104 0.000 2.367 117 C HA -0.256 4.204 4.460 -0.000 0.000 0.276 117 C C 2.500 177.550 174.990 0.099 0.000 1.195 117 C CA 1.707 60.824 59.018 0.166 0.000 1.756 117 C CB -0.875 26.947 27.740 0.136 0.000 2.046 117 C HN 0.566 nan 8.230 nan 0.000 0.453 118 D N 0.071 120.510 120.400 0.065 0.000 2.178 118 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 118 D C 2.210 178.508 176.300 -0.005 0.000 0.980 118 D CA 1.275 55.297 54.000 0.036 0.000 0.842 118 D CB -0.537 40.285 40.800 0.037 0.000 0.948 118 D HN 0.688 nan 8.370 nan 0.000 0.472 119 K N 0.681 121.036 120.400 -0.076 0.000 2.025 119 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 119 K C 2.063 178.643 176.600 -0.033 0.000 1.049 119 K CA 1.082 57.264 56.287 -0.175 0.000 0.933 119 K CB 0.018 32.206 32.500 -0.519 0.000 0.714 119 K HN -0.001 nan 8.250 nan 0.000 0.438 120 A N 1.475 124.302 122.820 0.011 0.000 1.883 120 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 120 A C 2.152 179.831 177.584 0.159 0.000 1.186 120 A CA 1.588 53.735 52.037 0.185 0.000 0.624 120 A CB -0.801 18.378 19.000 0.298 0.000 0.822 120 A HN 0.453 nan 8.150 nan 0.000 0.444 121 Q N 0.353 120.208 119.800 0.091 0.000 2.112 121 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 121 Q C 1.885 177.908 176.000 0.037 0.000 0.987 121 Q CA 2.301 58.135 55.803 0.052 0.000 0.858 121 Q CB -0.294 28.467 28.738 0.039 0.000 0.905 121 Q HN 0.745 nan 8.270 nan 0.000 0.420 122 K N 0.138 120.561 120.400 0.038 0.000 2.152 122 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 122 K C 1.452 178.061 176.600 0.015 0.000 1.048 122 K CA 1.120 57.419 56.287 0.021 0.000 0.933 122 K CB -0.087 32.421 32.500 0.013 0.000 0.721 122 K HN 0.241 nan 8.250 nan 0.000 0.447 123 N N 0.840 119.563 118.700 0.039 0.000 2.362 123 N HA -0.037 4.703 4.740 -0.000 0.000 0.204 123 N C 0.553 176.048 175.510 -0.025 0.000 1.166 123 N CA 0.888 53.936 53.050 -0.004 0.000 0.831 123 N CB 0.682 39.161 38.487 -0.013 0.000 1.008 123 N HN 0.304 nan 8.380 nan 0.000 0.472 124 T N -4.103 110.437 114.554 -0.022 0.000 3.209 124 T HA 0.176 4.526 4.350 -0.000 0.000 0.295 124 T C 0.861 175.512 174.700 -0.083 0.000 0.977 124 T CA -0.336 61.730 62.100 -0.057 0.000 0.922 124 T CB 0.488 69.324 68.868 -0.055 0.000 1.152 124 T HN 0.013 nan 8.240 nan 0.000 0.527 125 Q N 0.223 119.992 119.800 -0.052 0.000 2.089 125 Q HA 0.406 4.746 4.340 -0.000 0.000 0.227 125 Q C -0.620 175.370 176.000 -0.018 0.000 0.774 125 Q CA -0.105 55.667 55.803 -0.051 0.000 0.960 125 Q CB 1.178 29.898 28.738 -0.030 0.000 1.179 125 Q HN 0.379 nan 8.270 nan 0.000 0.460 126 S N 0.350 116.047 115.700 -0.004 0.000 2.503 126 S HA 0.316 4.786 4.470 -0.000 0.000 0.301 126 S C -1.187 173.451 174.600 0.064 0.000 1.087 126 S CA -0.587 57.631 58.200 0.031 0.000 1.042 126 S CB 0.923 64.132 63.200 0.016 0.000 1.043 126 S HN 0.294 nan 8.310 nan 0.000 0.489 127 Y N 2.119 122.396 120.300 -0.039 0.000 2.550 127 Y HA 0.371 4.921 4.550 -0.000 0.000 0.343 127 Y C 1.400 177.278 175.900 -0.037 0.000 1.245 127 Y CA 1.557 59.634 58.100 -0.038 0.000 1.462 127 Y CB -0.019 38.424 38.460 -0.028 0.000 1.340 127 Y HN 0.947 nan 8.280 nan 0.000 0.604 128 G N 2.247 110.626 108.800 -0.703 0.000 2.336 128 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 128 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 128 G C 0.629 175.354 174.900 -0.292 0.000 1.053 128 G CA 0.191 44.947 45.100 -0.574 0.000 0.625 128 G HN 1.287 nan 8.290 nan 0.000 0.511 129 G N 0.005 108.690 108.800 -0.191 0.000 2.563 129 G HA2 0.687 4.647 3.960 -0.000 0.000 0.283 129 G HA3 0.687 4.647 3.960 -0.000 0.000 0.283 129 G C 0.050 174.859 174.900 -0.150 0.000 1.309 129 G CA 0.231 45.238 45.100 -0.156 0.000 1.022 129 G HN 1.327 nan 8.290 nan 0.000 0.501 130 R N -0.543 119.856 120.500 -0.168 0.000 2.626 130 R HA 0.498 4.838 4.340 -0.000 0.000 0.274 130 R C -3.210 172.982 176.300 -0.178 0.000 1.031 130 R CA -1.447 54.567 56.100 -0.144 0.000 0.898 130 R CB 1.560 31.779 30.300 -0.135 0.000 1.222 130 R HN 0.262 nan 8.270 nan 0.000 0.455 131 P HA 0.023 nan 4.420 nan 0.000 0.271 131 P C -1.107 176.152 177.300 -0.070 0.000 1.233 131 P CA -0.085 62.989 63.100 -0.043 0.000 0.789 131 P CB 0.233 31.935 31.700 0.002 0.000 0.951 132 Y N -0.561 119.759 120.300 0.033 0.000 2.304 132 Y HA 0.409 4.959 4.550 -0.000 0.000 0.327 132 Y C 1.747 177.680 175.900 0.054 0.000 1.209 132 Y CA 0.411 58.547 58.100 0.060 0.000 1.299 132 Y CB 0.330 38.867 38.460 0.128 0.000 1.249 132 Y HN 0.386 nan 8.280 nan 0.000 0.519 133 G N 1.795 110.709 108.800 0.189 0.000 4.294 133 G HA2 0.425 4.385 3.960 -0.000 0.000 0.301 133 G HA3 0.425 4.385 3.960 -0.000 0.000 0.301 133 G C -1.262 173.719 174.900 0.135 0.000 1.321 133 G CA -0.079 45.097 45.100 0.127 0.000 1.190 133 G HN 0.469 nan 8.290 nan 0.000 0.600 134 V N -0.399 119.623 119.914 0.181 0.000 3.049 134 V HA 0.907 5.027 4.120 -0.000 0.000 0.309 134 V C -0.179 176.022 176.094 0.178 0.000 1.148 134 V CA -0.347 62.053 62.300 0.166 0.000 0.990 134 V CB 2.369 34.300 31.823 0.180 0.000 1.039 134 V HN 0.388 nan 8.190 nan 0.000 0.430 135 G N 4.343 113.229 108.800 0.143 0.000 2.452 135 G HA2 0.736 4.696 3.960 -0.000 0.000 0.324 135 G HA3 0.736 4.696 3.960 -0.000 0.000 0.324 135 G C -1.647 173.372 174.900 0.199 0.000 1.214 135 G CA -0.634 44.547 45.100 0.135 0.000 0.947 135 G HN 0.750 nan 8.290 nan 0.000 0.478 136 L N 1.130 122.527 121.223 0.290 0.000 2.381 136 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 136 L C -0.562 176.401 176.870 0.154 0.000 0.997 136 L CA -0.814 54.147 54.840 0.203 0.000 0.818 136 L CB 2.517 44.673 42.059 0.163 0.000 1.310 136 L HN 0.214 nan 8.230 nan 0.000 0.416 137 L N 4.068 125.352 121.223 0.102 0.000 2.316 137 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 137 L C -0.862 176.053 176.870 0.076 0.000 1.006 137 L CA -0.379 54.514 54.840 0.088 0.000 0.836 137 L CB 1.709 43.817 42.059 0.082 0.000 1.221 137 L HN 0.464 nan 8.230 nan 0.000 0.418 138 I N 4.888 125.494 120.570 0.059 0.000 2.354 138 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 138 I C 0.151 176.309 176.117 0.067 0.000 0.989 138 I CA -0.314 61.008 61.300 0.036 0.000 1.188 138 I CB 1.493 39.479 38.000 -0.023 0.000 1.342 138 I HN 0.449 nan 8.210 nan 0.000 0.457 139 I N 2.374 123.011 120.570 0.111 0.000 2.797 139 I HA 1.077 5.247 4.170 -0.000 0.000 0.307 139 I C 0.048 176.255 176.117 0.149 0.000 1.033 139 I CA -0.564 60.827 61.300 0.151 0.000 1.071 139 I CB 2.199 40.313 38.000 0.189 0.000 1.255 139 I HN 0.630 nan 8.210 nan 0.000 0.445 140 G N 1.969 110.878 108.800 0.183 0.000 2.442 140 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 140 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 140 G C -2.640 172.439 174.900 0.299 0.000 1.564 140 G CA -0.595 44.613 45.100 0.180 0.000 0.828 140 G HN 0.675 nan 8.290 nan 0.000 0.571 141 Y N 2.283 122.692 120.300 0.181 0.000 2.345 141 Y HA 0.540 5.090 4.550 -0.000 0.000 0.331 141 Y C -0.260 175.779 175.900 0.231 0.000 0.959 141 Y CA -0.668 57.533 58.100 0.168 0.000 1.204 141 Y CB 1.319 39.825 38.460 0.078 0.000 1.135 141 Y HN 0.864 nan 8.280 nan 0.000 0.477 142 D N 2.271 122.596 120.400 -0.124 0.000 2.726 142 D HA 0.256 4.896 4.640 -0.000 0.000 0.241 142 D C 0.532 176.689 176.300 -0.237 0.000 1.150 142 D CA -0.475 53.477 54.000 -0.080 0.000 1.089 142 D CB 0.631 41.448 40.800 0.029 0.000 1.260 142 D HN 0.294 nan 8.370 nan 0.000 0.637 143 K N -0.803 119.522 120.400 -0.125 0.000 2.280 143 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 143 K C 0.907 177.447 176.600 -0.101 0.000 1.047 143 K CA 1.282 57.504 56.287 -0.109 0.000 0.942 143 K CB -0.157 32.303 32.500 -0.067 0.000 0.739 143 K HN 0.485 nan 8.250 nan 0.000 0.457 144 S N -0.477 115.194 115.700 -0.048 0.000 2.537 144 S HA 0.376 4.846 4.470 -0.000 0.000 0.246 144 S C 0.591 175.145 174.600 -0.075 0.000 1.036 144 S CA -0.177 58.025 58.200 0.004 0.000 1.041 144 S CB 0.679 63.936 63.200 0.095 0.000 0.799 144 S HN 0.436 nan 8.310 nan 0.000 0.456 145 G N 1.156 109.750 108.800 -0.344 0.000 2.508 145 G HA2 0.237 4.197 3.960 -0.000 0.000 0.220 145 G HA3 0.237 4.197 3.960 -0.000 0.000 0.220 145 G C -0.100 174.415 174.900 -0.642 0.000 1.287 145 G CA -0.507 44.267 45.100 -0.544 0.000 0.916 145 G HN 1.333 nan 8.290 nan 0.000 0.574 146 A N 0.070 122.748 122.820 -0.237 0.000 2.302 146 A HA 0.802 5.122 4.320 -0.000 0.000 0.285 146 A C 0.030 177.320 177.584 -0.490 0.000 1.105 146 A CA 0.078 52.099 52.037 -0.025 0.000 0.816 146 A CB 0.570 19.677 19.000 0.178 0.000 1.067 146 A HN 1.127 nan 8.150 nan 0.000 0.489 147 H N -0.189 118.924 119.070 0.072 0.000 3.012 147 H HA 0.578 5.134 4.556 -0.000 0.000 0.367 147 H C -1.829 173.517 175.328 0.031 0.000 1.211 147 H CA -0.572 55.486 56.048 0.017 0.000 1.139 147 H CB 1.785 31.536 29.762 -0.018 0.000 1.838 147 H HN 0.564 nan 8.280 nan 0.000 0.550 148 L N 2.507 123.805 121.223 0.124 0.000 2.438 148 L HA 0.451 4.791 4.340 -0.000 0.000 0.270 148 L C -1.963 174.938 176.870 0.052 0.000 0.972 148 L CA -0.489 54.401 54.840 0.083 0.000 0.831 148 L CB 1.428 43.528 42.059 0.069 0.000 1.273 148 L HN 0.349 nan 8.230 nan 0.000 0.405 149 L N 3.740 124.991 121.223 0.047 0.000 2.354 149 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 149 L C -0.461 176.442 176.870 0.056 0.000 1.005 149 L CA -0.226 54.632 54.840 0.030 0.000 0.819 149 L CB 2.025 44.087 42.059 0.005 0.000 1.311 149 L HN 0.667 nan 8.230 nan 0.000 0.423 150 E N 2.055 122.289 120.200 0.057 0.000 2.165 150 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 150 E C -1.821 174.841 176.600 0.104 0.000 0.889 150 E CA -0.593 55.852 56.400 0.074 0.000 0.756 150 E CB 1.246 30.971 29.700 0.041 0.000 1.131 150 E HN 0.403 nan 8.360 nan 0.000 0.411 151 F N 4.510 124.449 119.950 -0.019 0.000 2.411 151 F HA 0.363 4.890 4.527 0.000 0.000 0.352 151 F C -0.789 175.001 175.800 -0.016 0.000 1.123 151 F CA -0.476 57.506 58.000 -0.029 0.000 1.044 151 F CB 1.070 40.042 39.000 -0.047 0.000 1.135 151 F HN 0.307 nan 8.300 nan 0.000 0.461 152 Q N 7.297 126.576 119.800 -0.868 0.000 2.309 152 Q HA 0.312 4.652 4.340 -0.000 0.000 0.264 152 Q C -2.067 173.332 176.000 -1.001 0.000 1.008 152 Q CA -2.193 53.179 55.803 -0.718 0.000 0.853 152 Q CB 1.789 30.336 28.738 -0.320 0.000 1.314 152 Q HN 0.420 nan 8.270 nan 0.000 0.448 153 P HA -0.221 nan 4.420 nan 0.000 0.219 153 P C 1.149 178.351 177.300 -0.162 0.000 1.144 153 P CA 1.710 64.649 63.100 -0.269 0.000 0.806 153 P CB 0.314 31.984 31.700 -0.050 0.000 0.771 154 S N -2.117 113.467 115.700 -0.192 0.000 2.382 154 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 154 S C 1.867 176.413 174.600 -0.090 0.000 1.027 154 S CA 1.395 59.528 58.200 -0.111 0.000 0.991 154 S CB -1.231 61.906 63.200 -0.105 0.000 0.823 154 S HN 0.311 nan 8.310 nan 0.000 0.469 155 G N 0.845 109.547 108.800 -0.163 0.000 2.367 155 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.181 155 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.181 155 G C -0.342 174.535 174.900 -0.037 0.000 1.000 155 G CA -0.336 44.737 45.100 -0.044 0.000 0.693 155 G HN 0.426 nan 8.290 nan 0.000 0.480 156 N N 1.222 119.860 118.700 -0.103 0.000 2.431 156 N HA 0.385 5.125 4.740 -0.000 0.000 0.265 156 N C -0.227 175.253 175.510 -0.050 0.000 1.184 156 N CA 0.444 53.459 53.050 -0.058 0.000 0.943 156 N CB 1.939 40.387 38.487 -0.064 0.000 1.080 156 N HN 0.152 nan 8.380 nan 0.000 0.477 157 V N 2.562 122.486 119.914 0.017 0.000 2.417 157 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 157 V C 0.293 176.384 176.094 -0.005 0.000 1.024 157 V CA -0.472 61.854 62.300 0.043 0.000 0.861 157 V CB 1.779 33.646 31.823 0.073 0.000 0.985 157 V HN 0.550 nan 8.190 nan 0.000 0.436 158 T N 3.754 118.306 114.554 -0.003 0.000 2.876 158 T HA 0.427 4.777 4.350 -0.000 0.000 0.289 158 T C -0.596 174.091 174.700 -0.022 0.000 1.014 158 T CA -0.549 61.541 62.100 -0.017 0.000 0.986 158 T CB 2.062 70.924 68.868 -0.009 0.000 1.021 158 T HN 0.772 nan 8.240 nan 0.000 0.458 159 E N 2.847 123.023 120.200 -0.040 0.000 2.146 159 E HA 0.571 4.921 4.350 -0.000 0.000 0.282 159 E C -1.049 175.500 176.600 -0.084 0.000 0.989 159 E CA -0.471 55.899 56.400 -0.050 0.000 0.799 159 E CB 0.434 30.102 29.700 -0.054 0.000 1.088 159 E HN 0.451 nan 8.360 nan 0.000 0.397 160 L N 3.149 124.324 121.223 -0.079 0.000 2.277 160 L HA 0.361 4.701 4.340 -0.000 0.000 0.254 160 L C -0.046 176.747 176.870 -0.128 0.000 1.044 160 L CA -0.986 53.799 54.840 -0.092 0.000 0.842 160 L CB 0.683 42.750 42.059 0.012 0.000 1.422 160 L HN 0.595 nan 8.230 nan 0.000 0.422 161 Y N -0.109 120.210 120.300 0.030 0.000 2.448 161 Y HA 0.390 4.940 4.550 -0.000 0.000 0.289 161 Y C 1.137 177.056 175.900 0.033 0.000 1.114 161 Y CA 0.501 58.617 58.100 0.026 0.000 1.235 161 Y CB 0.624 39.093 38.460 0.015 0.000 1.045 161 Y HN 0.604 nan 8.280 nan 0.000 0.554 162 G N -1.864 107.046 108.800 0.184 0.000 2.523 162 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 162 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 162 G C -1.335 173.625 174.900 0.101 0.000 1.450 162 G CA -0.088 45.088 45.100 0.127 0.000 0.790 162 G HN -0.095 nan 8.290 nan 0.000 0.496 163 T N -1.893 112.714 114.554 0.088 0.000 2.669 163 T HA 0.773 5.123 4.350 -0.000 0.000 0.305 163 T C -1.665 173.078 174.700 0.072 0.000 1.838 163 T CA 0.739 62.884 62.100 0.075 0.000 0.978 163 T CB 0.943 69.848 68.868 0.062 0.000 1.851 163 T HN 2.400 nan 8.240 nan 0.000 0.503 164 A N 1.365 124.223 122.820 0.063 0.000 2.594 164 A HA 0.898 5.218 4.320 -0.000 0.000 0.295 164 A C -1.234 176.380 177.584 0.050 0.000 1.071 164 A CA -0.698 51.374 52.037 0.059 0.000 0.685 164 A CB 1.092 20.128 19.000 0.061 0.000 1.285 164 A HN 1.322 nan 8.150 nan 0.000 0.405 165 I N -1.447 119.152 120.570 0.049 0.000 2.969 165 I HA 0.964 5.134 4.170 -0.000 0.000 0.307 165 I C 0.252 176.395 176.117 0.044 0.000 1.149 165 I CA -0.465 60.861 61.300 0.044 0.000 1.008 165 I CB 2.114 40.140 38.000 0.044 0.000 1.232 165 I HN 2.006 nan 8.210 nan 0.000 0.435 166 G N 1.948 110.772 108.800 0.040 0.000 2.525 166 G HA2 0.363 4.323 3.960 -0.000 0.000 0.685 166 G HA3 0.363 4.323 3.960 -0.000 0.000 0.685 166 G C -0.493 174.429 174.900 0.036 0.000 1.290 166 G CA -0.439 44.685 45.100 0.040 0.000 0.915 166 G HN 1.551 nan 8.290 nan 0.000 0.548 167 A N 0.007 122.847 122.820 0.035 0.000 2.548 167 A HA 0.573 4.893 4.320 -0.000 0.000 0.247 167 A C 1.525 179.127 177.584 0.030 0.000 1.067 167 A CA 1.643 53.699 52.037 0.031 0.000 0.757 167 A CB -0.461 18.557 19.000 0.029 0.000 0.996 167 A HN 2.024 nan 8.150 nan 0.000 0.504 168 R N 0.948 121.465 120.500 0.029 0.000 3.878 168 R HA -0.224 4.116 4.340 -0.000 0.000 0.330 168 R C 1.413 177.731 176.300 0.031 0.000 1.186 168 R CA 0.933 57.050 56.100 0.028 0.000 0.885 168 R CB -2.636 27.678 30.300 0.024 0.000 1.377 168 R HN 1.094 nan 8.270 nan 0.000 0.523 169 S N -0.275 115.445 115.700 0.034 0.000 2.402 169 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 169 S C 1.741 176.368 174.600 0.045 0.000 1.021 169 S CA 1.129 59.352 58.200 0.039 0.000 0.974 169 S CB -0.032 63.193 63.200 0.040 0.000 0.800 169 S HN 0.378 nan 8.310 nan 0.000 0.484 170 Q N 2.260 122.085 119.800 0.042 0.000 2.248 170 Q HA -0.019 4.321 4.340 -0.000 0.000 0.208 170 Q C 1.966 177.998 176.000 0.053 0.000 0.984 170 Q CA 1.910 57.739 55.803 0.045 0.000 0.875 170 Q CB -1.361 27.400 28.738 0.038 0.000 0.910 170 Q HN 0.652 nan 8.270 nan 0.000 0.433 171 G N -0.300 108.530 108.800 0.049 0.000 2.433 171 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 171 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 171 G C 1.456 176.406 174.900 0.083 0.000 1.186 171 G CA 1.143 46.276 45.100 0.054 0.000 0.779 171 G HN 0.542 nan 8.290 nan 0.000 0.543 172 A N 0.465 123.329 122.820 0.074 0.000 1.898 172 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 172 A C 2.230 179.907 177.584 0.155 0.000 1.181 172 A CA 2.101 54.204 52.037 0.109 0.000 0.620 172 A CB -0.447 18.595 19.000 0.069 0.000 0.819 172 A HN 0.379 nan 8.150 nan 0.000 0.442 173 K N -0.873 119.589 120.400 0.104 0.000 2.074 173 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 173 K C 2.085 178.738 176.600 0.087 0.000 1.048 173 K CA 1.980 58.321 56.287 0.090 0.000 0.926 173 K CB -0.313 32.227 32.500 0.065 0.000 0.713 173 K HN 0.503 nan 8.250 nan 0.000 0.444 174 T N -0.022 114.585 114.554 0.089 0.000 2.708 174 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 174 T C 1.468 176.214 174.700 0.078 0.000 1.037 174 T CA 1.565 63.708 62.100 0.072 0.000 1.146 174 T CB -0.519 68.392 68.868 0.071 0.000 0.865 174 T HN 0.373 nan 8.240 nan 0.000 0.435 175 Y N 1.847 122.157 120.300 0.016 0.000 2.151 175 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 175 Y C 1.949 177.857 175.900 0.013 0.000 1.166 175 Y CA 1.215 59.322 58.100 0.013 0.000 1.163 175 Y CB -0.545 37.923 38.460 0.013 0.000 0.974 175 Y HN 0.143 nan 8.280 nan 0.000 0.511 176 L N -0.058 121.158 121.223 -0.012 0.000 2.027 176 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 176 L C 2.523 179.326 176.870 -0.112 0.000 1.074 176 L CA 1.796 56.585 54.840 -0.086 0.000 0.745 176 L CB -0.657 41.444 42.059 0.070 0.000 0.898 176 L HN 0.211 nan 8.230 nan 0.000 0.433 177 E N -0.220 119.954 120.200 -0.043 0.000 2.219 177 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 177 E C 2.370 178.922 176.600 -0.080 0.000 0.998 177 E CA 0.890 57.270 56.400 -0.035 0.000 0.818 177 E CB 0.173 29.873 29.700 -0.001 0.000 0.741 177 E HN 0.165 nan 8.360 nan 0.000 0.477 178 R N -0.507 119.913 120.500 -0.133 0.000 2.075 178 R HA 0.019 4.359 4.340 -0.000 0.000 0.220 178 R C 1.818 177.990 176.300 -0.213 0.000 1.118 178 R CA 1.521 57.530 56.100 -0.152 0.000 0.986 178 R CB -0.432 29.781 30.300 -0.145 0.000 0.884 178 R HN 0.121 nan 8.270 nan 0.000 0.439 179 T N 2.152 116.491 114.554 -0.359 0.000 3.160 179 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 179 T C 1.059 175.631 174.700 -0.212 0.000 1.147 179 T CA -0.302 61.592 62.100 -0.344 0.000 1.064 179 T CB -0.244 68.274 68.868 -0.583 0.000 0.949 179 T HN -0.009 nan 8.240 nan 0.000 0.526 184 G N 1.802 110.666 108.800 0.106 0.000 2.179 184 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 184 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 184 G C 0.077 174.969 174.900 -0.012 0.000 1.010 184 G CA 0.547 45.692 45.100 0.075 0.000 0.736 184 G HN 0.704 nan 8.290 nan 0.000 0.513 185 N N -0.358 118.281 118.700 -0.101 0.000 2.827 185 N HA 0.292 5.032 4.740 -0.000 0.000 0.240 185 N C -1.220 174.159 175.510 -0.220 0.000 1.352 185 N CA -0.932 52.042 53.050 -0.126 0.000 0.760 185 N CB 1.299 39.753 38.487 -0.054 0.000 1.426 185 N HN 0.002 nan 8.380 nan 0.000 0.561 186 P HA -0.109 nan 4.420 nan 0.000 0.215 186 P C 0.504 177.742 177.300 -0.103 0.000 1.157 186 P CA 1.135 64.033 63.100 -0.337 0.000 0.863 186 P CB 0.377 31.871 31.700 -0.343 0.000 0.787 187 D N -0.153 120.237 120.400 -0.018 0.000 2.203 187 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 187 D C 1.941 178.302 176.300 0.102 0.000 0.997 187 D CA 1.095 55.167 54.000 0.119 0.000 0.863 187 D CB -0.179 40.666 40.800 0.076 0.000 0.928 187 D HN 0.235 nan 8.370 nan 0.000 0.458 188 E N 0.418 120.631 120.200 0.022 0.000 2.076 188 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 188 E C 2.406 179.017 176.600 0.020 0.000 0.979 188 E CA -0.024 56.391 56.400 0.024 0.000 0.807 188 E CB -0.369 29.333 29.700 0.004 0.000 0.761 188 E HN 0.322 nan 8.360 nan 0.000 0.454 189 L N 0.688 121.904 121.223 -0.012 0.000 2.131 189 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 189 L C 2.296 179.157 176.870 -0.014 0.000 1.092 189 L CA 0.689 55.527 54.840 -0.004 0.000 0.759 189 L CB -0.122 41.928 42.059 -0.014 0.000 0.903 189 L HN 0.119 nan 8.230 nan 0.000 0.435 190 I N -0.590 119.948 120.570 -0.053 0.000 2.315 190 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 190 I C 2.437 178.495 176.117 -0.099 0.000 1.117 190 I CA 1.176 62.382 61.300 -0.157 0.000 1.404 190 I CB -0.250 37.506 38.000 -0.407 0.000 1.071 190 I HN 0.215 nan 8.210 nan 0.000 0.419 191 K N 1.045 121.462 120.400 0.029 0.000 2.026 191 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 191 K C 2.251 178.881 176.600 0.049 0.000 1.048 191 K CA 1.538 57.873 56.287 0.080 0.000 0.929 191 K CB -0.272 32.294 32.500 0.110 0.000 0.713 191 K HN 0.270 nan 8.250 nan 0.000 0.439 192 A N 1.087 123.948 122.820 0.068 0.000 2.024 192 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 192 A C 2.251 179.905 177.584 0.117 0.000 1.164 192 A CA 1.941 54.054 52.037 0.128 0.000 0.643 192 A CB -0.928 18.146 19.000 0.124 0.000 0.806 192 A HN 0.464 nan 8.150 nan 0.000 0.451 193 G N -0.627 108.199 108.800 0.043 0.000 2.404 193 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 193 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 193 G C 1.472 176.362 174.900 -0.018 0.000 1.189 193 G CA 1.056 46.168 45.100 0.019 0.000 0.789 193 G HN 0.291 nan 8.290 nan 0.000 0.533 194 V N 0.959 120.847 119.914 -0.044 0.000 2.392 194 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 194 V C 2.569 178.614 176.094 -0.082 0.000 1.059 194 V CA 2.332 64.602 62.300 -0.050 0.000 1.051 194 V CB -0.396 31.414 31.823 -0.021 0.000 0.658 194 V HN 0.593 nan 8.190 nan 0.000 0.455 195 E N 0.393 120.528 120.200 -0.107 0.000 2.047 195 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 195 E C 2.276 178.596 176.600 -0.466 0.000 0.987 195 E CA 1.332 57.584 56.400 -0.246 0.000 0.799 195 E CB -0.309 29.257 29.700 -0.224 0.000 0.752 195 E HN 0.537 nan 8.360 nan 0.000 0.449 196 A N 1.325 123.889 122.820 -0.427 0.000 1.908 196 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 196 A C 2.270 179.765 177.584 -0.149 0.000 1.181 196 A CA 1.503 53.343 52.037 -0.328 0.000 0.627 196 A CB -0.702 18.404 19.000 0.177 0.000 0.818 196 A HN 0.531 nan 8.150 nan 0.000 0.445 197 I N 0.396 120.912 120.570 -0.090 0.000 2.353 197 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 197 I C 2.455 178.534 176.117 -0.062 0.000 1.119 197 I CA 1.642 62.914 61.300 -0.046 0.000 1.417 197 I CB -0.087 37.898 38.000 -0.025 0.000 1.078 197 I HN 0.461 nan 8.210 nan 0.000 0.421 198 S N -0.349 115.293 115.700 -0.096 0.000 2.547 198 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 198 S C 1.685 176.233 174.600 -0.086 0.000 0.980 198 S CA 0.626 58.778 58.200 -0.079 0.000 0.941 198 S CB -0.245 62.904 63.200 -0.085 0.000 0.763 198 S HN 0.469 nan 8.310 nan 0.000 0.532 199 Q N 1.018 120.749 119.800 -0.115 0.000 2.451 199 Q HA 0.288 4.628 4.340 -0.000 0.000 0.206 199 Q C 1.203 177.188 176.000 -0.025 0.000 0.947 199 Q CA 0.532 56.285 55.803 -0.085 0.000 0.937 199 Q CB -0.097 28.579 28.738 -0.105 0.000 1.025 199 Q HN 0.571 nan 8.270 nan 0.000 0.511 200 S N -1.055 114.634 115.700 -0.018 0.000 2.629 200 S HA 0.296 4.766 4.470 -0.000 0.000 0.236 200 S C 0.259 174.862 174.600 0.004 0.000 1.010 200 S CA -0.313 57.889 58.200 0.003 0.000 0.981 200 S CB 0.503 63.711 63.200 0.014 0.000 0.919 200 S HN 0.213 nan 8.310 nan 0.000 0.514 201 L N 1.072 122.292 121.223 -0.005 0.000 2.464 201 L HA 0.392 4.732 4.340 -0.000 0.000 0.224 201 L C 1.450 178.323 176.870 0.005 0.000 1.219 201 L CA 0.149 54.990 54.840 0.001 0.000 0.831 201 L CB 0.275 42.330 42.059 -0.007 0.000 1.284 201 L HN 0.212 nan 8.230 nan 0.000 0.522 202 R N -1.005 119.500 120.500 0.009 0.000 3.720 202 R HA -0.118 4.222 4.340 -0.000 0.000 0.030 202 R C 1.173 177.480 176.300 0.013 0.000 0.818 202 R CA 0.537 56.643 56.100 0.010 0.000 2.884 202 R CB -1.017 29.290 30.300 0.013 0.000 0.974 202 R HN 0.683 nan 8.270 nan 0.000 0.518 203 D N 0.794 121.204 120.400 0.017 0.000 2.156 203 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 203 D C 0.433 176.746 176.300 0.021 0.000 0.998 203 D CA 2.339 56.351 54.000 0.020 0.000 0.842 203 D CB 0.136 40.952 40.800 0.026 0.000 0.974 203 D HN 0.464 nan 8.370 nan 0.000 0.447 211 S N 4.104 119.800 115.700 -0.006 0.000 2.614 211 S HA 0.892 5.362 4.470 -0.000 0.000 0.275 211 S C -1.529 173.068 174.600 -0.005 0.000 1.161 211 S CA -0.579 57.627 58.200 0.010 0.000 0.969 211 S CB 0.769 63.981 63.200 0.020 0.000 1.059 211 S HN 0.518 nan 8.310 nan 0.000 0.482 212 I N 3.230 123.803 120.570 0.005 0.000 2.569 212 I HA 0.773 4.943 4.170 -0.000 0.000 0.296 212 I C 0.114 176.171 176.117 -0.100 0.000 1.028 212 I CA -0.782 60.498 61.300 -0.033 0.000 1.082 212 I CB 1.512 39.488 38.000 -0.041 0.000 1.264 212 I HN 0.777 nan 8.210 nan 0.000 0.429 213 A N 6.070 128.775 122.820 -0.191 0.000 2.393 213 A HA 0.839 5.159 4.320 -0.000 0.000 0.306 213 A C -1.470 175.880 177.584 -0.390 0.000 1.050 213 A CA -0.419 51.355 52.037 -0.438 0.000 0.724 213 A CB 2.051 20.767 19.000 -0.473 0.000 1.248 213 A HN 0.471 nan 8.150 nan 0.000 0.424 214 I N 1.913 122.185 120.570 -0.497 0.000 2.656 214 I HA 0.723 4.893 4.170 -0.000 0.000 0.292 214 I C -1.411 174.571 176.117 -0.225 0.000 1.144 214 I CA -1.191 59.969 61.300 -0.233 0.000 1.038 214 I CB 1.701 39.678 38.000 -0.037 0.000 1.244 214 I HN 0.626 nan 8.210 nan 0.000 0.420 215 V N 6.642 126.530 119.914 -0.044 0.000 3.007 215 V HA 1.054 5.174 4.120 -0.000 0.000 0.311 215 V C -0.323 175.772 176.094 0.002 0.000 1.120 215 V CA 0.468 62.796 62.300 0.047 0.000 0.980 215 V CB 1.862 33.818 31.823 0.222 0.000 1.033 215 V HN 1.111 nan 8.190 nan 0.000 0.429 216 G N 3.129 111.831 108.800 -0.164 0.000 2.342 216 G HA2 0.242 4.202 3.960 -0.000 0.000 0.297 216 G HA3 0.242 4.202 3.960 -0.000 0.000 0.297 216 G C -0.035 174.233 174.900 -1.052 0.000 1.313 216 G CA 0.098 44.771 45.100 -0.712 0.000 0.830 216 G HN 0.879 nan 8.290 nan 0.000 0.506 217 K N -1.004 118.394 120.400 -1.671 0.000 2.031 217 K HA -0.236 4.084 4.320 -0.000 0.000 0.228 217 K C 0.613 176.973 176.600 -0.399 0.000 1.050 217 K CA 2.621 58.260 56.287 -1.079 0.000 0.980 217 K CB -0.080 32.075 32.500 -0.576 0.000 0.738 217 K HN 0.342 nan 8.250 nan 0.000 0.451 218 D N -0.572 119.669 120.400 -0.264 0.000 2.593 218 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 218 D C -1.069 175.204 176.300 -0.046 0.000 1.257 218 D CA 0.150 54.097 54.000 -0.089 0.000 0.828 218 D CB 1.182 41.962 40.800 -0.033 0.000 1.049 218 D HN 0.072 nan 8.370 nan 0.000 0.490 219 T N 2.678 117.180 114.554 -0.087 0.000 2.864 219 T HA 0.338 4.688 4.350 -0.000 0.000 0.310 219 T C -2.645 172.068 174.700 0.022 0.000 1.040 219 T CA -1.446 60.650 62.100 -0.006 0.000 0.977 219 T CB 2.384 71.278 68.868 0.043 0.000 0.976 219 T HN -0.067 nan 8.240 nan 0.000 0.459 220 P HA 0.164 nan 4.420 nan 0.000 0.276 220 P C 0.045 177.418 177.300 0.122 0.000 1.243 220 P CA -0.643 62.521 63.100 0.105 0.000 0.768 220 P CB 0.374 32.128 31.700 0.091 0.000 0.856 221 F N 4.740 124.694 119.950 0.007 0.000 2.306 221 F HA -0.078 4.449 4.527 -0.000 0.000 0.412 221 F C 0.133 175.887 175.800 -0.077 0.000 0.951 221 F CA 1.025 59.007 58.000 -0.030 0.000 1.022 221 F CB -0.380 38.602 39.000 -0.029 0.000 0.852 221 F HN 0.297 nan 8.300 nan 0.000 0.511 222 T N 5.820 120.130 114.554 -0.406 0.000 2.887 222 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 222 T C -0.251 173.993 174.700 -0.760 0.000 1.021 222 T CA -1.050 60.799 62.100 -0.419 0.000 1.000 222 T CB 1.904 70.562 68.868 -0.349 0.000 1.034 222 T HN 0.445 nan 8.240 nan 0.000 0.467 223 I N 1.673 121.904 120.570 -0.564 0.000 2.525 223 I HA 0.481 4.651 4.170 -0.000 0.000 0.301 223 I C -1.106 174.700 176.117 -0.519 0.000 0.992 223 I CA -1.192 59.807 61.300 -0.501 0.000 1.162 223 I CB 1.595 39.497 38.000 -0.164 0.000 1.332 223 I HN 0.627 nan 8.210 nan 0.000 0.458 224 Y N 2.386 122.648 120.300 -0.064 0.000 2.391 224 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 224 Y C -0.444 175.445 175.900 -0.018 0.000 0.965 224 Y CA -1.119 56.963 58.100 -0.029 0.000 1.067 224 Y CB 1.553 39.997 38.460 -0.026 0.000 1.199 224 Y HN 0.417 nan 8.280 nan 0.000 0.450 225 D N 0.574 121.074 120.400 0.167 0.000 2.596 225 D HA 0.496 5.136 4.640 -0.000 0.000 0.234 225 D C 0.418 176.756 176.300 0.063 0.000 1.181 225 D CA 0.308 54.359 54.000 0.085 0.000 0.856 225 D CB 2.634 43.468 40.800 0.057 0.000 1.498 225 D HN 0.735 nan 8.370 nan 0.000 0.446 226 G N 1.749 110.562 108.800 0.022 0.000 2.581 226 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.291 226 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.291 226 G C 0.999 175.907 174.900 0.013 0.000 1.277 226 G CA 1.186 46.289 45.100 0.004 0.000 0.959 226 G HN 0.566 nan 8.290 nan 0.000 0.554 227 E N -0.432 119.771 120.200 0.005 0.000 2.277 227 E HA -0.218 4.132 4.350 -0.000 0.000 0.216 227 E C 2.745 179.342 176.600 -0.006 0.000 1.068 227 E CA 3.416 59.813 56.400 -0.004 0.000 0.866 227 E CB -1.213 28.486 29.700 -0.003 0.000 0.749 227 E HN 1.542 nan 8.360 nan 0.000 0.465 228 A N 0.768 123.600 122.820 0.020 0.000 1.978 228 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 228 A C 2.348 179.936 177.584 0.006 0.000 1.170 228 A CA 1.937 53.979 52.037 0.008 0.000 0.636 228 A CB -0.675 18.393 19.000 0.114 0.000 0.810 228 A HN 0.399 nan 8.150 nan 0.000 0.448 229 V N -3.720 116.237 119.914 0.070 0.000 3.649 229 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 229 V C 2.032 178.200 176.094 0.123 0.000 1.281 229 V CA 0.624 63.020 62.300 0.161 0.000 1.143 229 V CB -1.025 30.862 31.823 0.106 0.000 0.892 229 V HN 0.471 nan 8.190 nan 0.000 0.441 230 A N 2.814 125.642 122.820 0.014 0.000 1.859 230 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 230 A C 2.103 179.631 177.584 -0.094 0.000 1.198 230 A CA 2.371 54.386 52.037 -0.036 0.000 0.629 230 A CB -0.662 18.304 19.000 -0.057 0.000 0.830 230 A HN 0.687 nan 8.150 nan 0.000 0.446 231 K N -0.715 119.551 120.400 -0.223 0.000 2.664 231 K HA -0.097 4.223 4.320 -0.000 0.000 0.193 231 K C 0.166 176.408 176.600 -0.596 0.000 1.028 231 K CA 1.201 57.239 56.287 -0.415 0.000 1.005 231 K CB -0.629 31.545 32.500 -0.544 0.000 0.815 231 K HN 0.699 nan 8.250 nan 0.000 0.496 232 Y N -0.226 120.032 120.300 -0.071 0.000 2.425 232 Y HA 0.347 4.897 4.550 -0.000 0.000 0.261 232 Y C 1.128 176.998 175.900 -0.050 0.000 1.084 232 Y CA -0.820 57.244 58.100 -0.060 0.000 1.248 232 Y CB 0.514 38.938 38.460 -0.060 0.000 1.270 232 Y HN -0.143 nan 8.280 nan 0.000 0.524 233 I N 0.000 120.615 120.570 0.074 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.317 61.300 0.029 0.000 1.566 233 I CB 0.000 38.005 38.000 0.008 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494