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 1wvq_1_A DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG XVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.526 174.600 -0.123 0.000 1.055 5 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 5 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 6 I N 0.426 120.894 120.570 -0.170 0.000 2.337 6 I HA 0.709 4.879 4.170 0.000 0.000 0.291 6 I C -0.933 174.907 176.117 -0.461 0.000 1.046 6 I CA -0.416 60.697 61.300 -0.312 0.000 1.324 6 I CB 0.190 37.985 38.000 -0.342 0.000 1.409 6 I HN 0.368 nan 8.210 nan 0.000 0.494 7 K N 6.144 126.288 120.400 -0.427 0.000 2.206 7 K HA 0.588 4.908 4.320 0.000 0.000 0.264 7 K C -1.169 175.169 176.600 -0.438 0.000 0.967 7 K CA -0.236 55.837 56.287 -0.357 0.000 0.844 7 K CB 1.568 33.971 32.500 -0.161 0.000 1.099 7 K HN 0.399 nan 8.250 nan 0.000 0.441 8 F N 1.458 121.394 119.950 -0.022 0.000 2.420 8 F HA 0.379 4.906 4.527 0.000 0.000 0.342 8 F C 0.522 176.304 175.800 -0.029 0.000 1.113 8 F CA -0.535 57.447 58.000 -0.028 0.000 1.059 8 F CB 1.385 40.368 39.000 -0.028 0.000 1.128 8 F HN 0.376 nan 8.300 nan 0.000 0.475 9 E N 2.738 123.030 120.200 0.153 0.000 2.288 9 E HA 0.594 4.944 4.350 0.000 0.000 0.268 9 E C -1.345 175.284 176.600 0.048 0.000 0.885 9 E CA -0.881 55.560 56.400 0.069 0.000 0.767 9 E CB 2.519 32.235 29.700 0.027 0.000 1.220 9 E HN 0.464 nan 8.360 nan 0.000 0.427 10 L N 3.567 124.803 121.223 0.022 0.000 2.313 10 L HA 0.480 4.820 4.340 0.000 0.000 0.283 10 L C -0.786 176.081 176.870 -0.005 0.000 1.013 10 L CA -0.882 53.958 54.840 -0.000 0.000 0.816 10 L CB 1.137 43.191 42.059 -0.007 0.000 1.236 10 L HN 0.365 nan 8.230 nan 0.000 0.419 11 I N 2.195 122.756 120.570 -0.014 0.000 2.389 11 I HA 0.214 4.384 4.170 0.000 0.000 0.288 11 I C -0.262 175.852 176.117 -0.005 0.000 0.999 11 I CA -0.436 60.859 61.300 -0.008 0.000 1.129 11 I CB 1.648 39.640 38.000 -0.012 0.000 1.288 11 I HN 0.546 nan 8.210 nan 0.000 0.444 12 D N 5.575 125.978 120.400 0.006 0.000 2.308 12 D HA 0.308 4.948 4.640 0.000 0.000 0.251 12 D C -0.653 175.667 176.300 0.032 0.000 1.127 12 D CA -0.040 53.967 54.000 0.013 0.000 0.876 12 D CB 1.303 42.112 40.800 0.015 0.000 1.176 12 D HN 0.189 nan 8.370 nan 0.000 0.446 13 V N 6.020 125.959 119.914 0.041 0.000 2.333 13 V HA 0.352 4.472 4.120 0.000 0.000 0.274 13 V C -1.980 174.181 176.094 0.113 0.000 1.028 13 V CA -1.552 60.797 62.300 0.082 0.000 0.851 13 V CB 1.087 32.946 31.823 0.060 0.000 1.000 13 V HN 0.624 nan 8.190 nan 0.000 0.456 14 P HA 0.428 nan 4.420 nan 0.000 0.276 14 P C -0.628 176.804 177.300 0.221 0.000 1.235 14 P CA -0.003 63.174 63.100 0.127 0.000 0.772 14 P CB 0.543 32.284 31.700 0.070 0.000 0.871 15 I N 4.897 125.571 120.570 0.174 0.000 2.542 15 I HA 0.259 4.429 4.170 0.000 0.000 0.278 15 I C -2.286 173.915 176.117 0.140 0.000 1.069 15 I CA -2.230 59.204 61.300 0.224 0.000 1.100 15 I CB 1.680 39.785 38.000 0.174 0.000 1.204 15 I HN 0.131 nan 8.210 nan 0.000 0.470 16 P HA 0.036 nan 4.420 nan 0.000 0.269 16 P C -0.377 176.970 177.300 0.077 0.000 1.215 16 P CA -0.324 62.815 63.100 0.066 0.000 0.780 16 P CB 0.470 32.187 31.700 0.029 0.000 0.898 17 Q N 1.382 121.217 119.800 0.059 0.000 2.330 17 Q HA 0.326 4.666 4.340 0.000 0.000 0.279 17 Q C 1.213 177.249 176.000 0.059 0.000 1.024 17 Q CA 1.744 57.584 55.803 0.063 0.000 0.900 17 Q CB -0.501 28.267 28.738 0.050 0.000 1.221 17 Q HN 0.753 nan 8.270 nan 0.000 0.396 18 G N 2.265 111.108 108.800 0.071 0.000 2.176 18 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 18 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 18 G C 0.099 175.027 174.900 0.046 0.000 0.986 18 G CA 0.356 45.486 45.100 0.049 0.000 0.643 18 G HN 1.102 nan 8.290 nan 0.000 0.522 19 T N -1.895 112.712 114.554 0.090 0.000 2.942 19 T HA 0.730 5.080 4.350 0.000 0.000 0.289 19 T C -0.544 174.240 174.700 0.140 0.000 1.044 19 T CA -0.403 61.771 62.100 0.124 0.000 1.023 19 T CB 2.516 71.506 68.868 0.204 0.000 1.123 19 T HN 0.233 nan 8.240 nan 0.000 0.512 20 N N -0.647 118.132 118.700 0.132 0.000 2.262 20 N HA 0.662 5.403 4.740 0.000 0.000 0.295 20 N C -1.750 173.761 175.510 0.001 0.000 1.161 20 N CA -0.708 52.398 53.050 0.094 0.000 0.767 20 N CB 2.463 41.021 38.487 0.117 0.000 1.499 20 N HN 0.647 nan 8.380 nan 0.000 0.476 21 V N 2.309 122.158 119.914 -0.107 0.000 2.680 21 V HA 0.641 4.761 4.120 0.000 0.000 0.309 21 V C -1.223 174.783 176.094 -0.146 0.000 1.052 21 V CA -0.537 61.561 62.300 -0.337 0.000 0.908 21 V CB 1.232 32.706 31.823 -0.582 0.000 1.001 21 V HN 0.565 nan 8.190 nan 0.000 0.431 22 I N 6.996 127.499 120.570 -0.112 0.000 2.447 22 I HA 0.518 4.688 4.170 0.000 0.000 0.287 22 I C -0.833 175.274 176.117 -0.018 0.000 1.023 22 I CA -0.330 60.969 61.300 -0.001 0.000 1.083 22 I CB 1.883 39.941 38.000 0.097 0.000 1.245 22 I HN 0.419 nan 8.210 nan 0.000 0.434 23 I N 5.014 125.543 120.570 -0.069 0.000 2.509 23 I HA 0.788 4.958 4.170 0.000 0.000 0.293 23 I C 0.342 176.267 176.117 -0.320 0.000 1.020 23 I CA -0.318 60.888 61.300 -0.156 0.000 1.088 23 I CB 2.084 40.071 38.000 -0.022 0.000 1.267 23 I HN 0.699 nan 8.210 nan 0.000 0.430 24 G N 4.064 112.296 108.800 -0.947 0.000 2.782 24 G HA2 0.523 4.484 3.960 0.000 0.000 0.304 24 G HA3 0.523 4.484 3.960 0.000 0.000 0.304 24 G C -2.067 172.360 174.900 -0.787 0.000 1.315 24 G CA -0.378 44.058 45.100 -1.106 0.000 0.791 24 G HN 0.500 nan 8.290 nan 0.000 0.519 25 Q N -0.960 118.626 119.800 -0.357 0.000 2.347 25 Q HA 0.685 5.026 4.340 0.000 0.000 0.271 25 Q C -0.493 175.752 176.000 0.409 0.000 1.064 25 Q CA -0.542 55.349 55.803 0.146 0.000 0.800 25 Q CB 2.139 30.940 28.738 0.105 0.000 1.304 25 Q HN 1.005 nan 8.270 nan 0.000 0.438 26 A N 2.258 125.410 122.820 0.553 0.000 4.238 26 A HA 0.817 5.137 4.320 0.000 0.000 0.196 26 A C -1.531 176.382 177.584 0.549 0.000 0.732 26 A CA -0.059 52.258 52.037 0.466 0.000 0.721 26 A CB 1.278 20.432 19.000 0.257 0.000 1.642 26 A HN 0.950 nan 8.150 nan 0.000 0.861 27 H N -2.316 116.931 119.070 0.295 0.000 3.020 27 H HA 0.474 5.031 4.556 0.001 0.000 0.303 27 H C -0.962 174.581 175.328 0.358 0.000 1.332 27 H CA -0.144 56.126 56.048 0.369 0.000 1.282 27 H CB -0.006 29.900 29.762 0.240 0.000 1.928 27 H HN 2.049 nan 8.280 nan 0.000 0.519 28 F N 1.485 121.502 119.950 0.110 0.000 2.135 28 F HA -0.209 4.319 4.527 0.000 0.000 0.500 28 F C 0.610 176.387 175.800 -0.038 0.000 1.270 28 F CA 0.270 58.250 58.000 -0.034 0.000 1.604 28 F CB -0.613 38.211 39.000 -0.294 0.000 2.638 28 F HN 0.796 nan 8.300 nan 0.000 0.715 29 I N 3.925 124.273 120.570 -0.371 0.000 2.423 29 I HA -0.284 3.886 4.170 0.000 0.000 0.254 29 I C 2.274 178.019 176.117 -0.620 0.000 1.151 29 I CA 2.063 63.155 61.300 -0.345 0.000 1.421 29 I CB -0.239 37.603 38.000 -0.264 0.000 1.079 29 I HN 0.678 nan 8.210 nan 0.000 0.431 30 K N -0.025 119.720 120.400 -1.092 0.000 2.360 30 K HA -0.162 4.158 4.320 0.000 0.000 0.201 30 K C 1.743 178.065 176.600 -0.464 0.000 1.046 30 K CA 1.473 57.365 56.287 -0.659 0.000 0.945 30 K CB -0.010 32.168 32.500 -0.537 0.000 0.750 30 K HN 0.324 nan 8.250 nan 0.000 0.464 31 T N 0.241 114.431 114.554 -0.606 0.000 2.699 31 T HA -0.190 4.160 4.350 0.000 0.000 0.268 31 T C 1.652 176.043 174.700 -0.515 0.000 1.036 31 T CA 1.534 63.231 62.100 -0.672 0.000 1.147 31 T CB -0.290 67.824 68.868 -1.257 0.000 0.862 31 T HN 0.132 nan 8.240 nan 0.000 0.446 32 V N 1.198 120.854 119.914 -0.430 0.000 2.332 32 V HA -0.185 3.936 4.120 0.000 0.000 0.248 32 V C 2.363 178.399 176.094 -0.097 0.000 1.055 32 V CA 1.939 64.140 62.300 -0.165 0.000 1.038 32 V CB -0.377 31.433 31.823 -0.021 0.000 0.651 32 V HN 0.557 nan 8.190 nan 0.000 0.450 33 E N -0.733 119.385 120.200 -0.138 0.000 2.072 33 E HA -0.180 4.170 4.350 0.000 0.000 0.190 33 E C 1.921 178.503 176.600 -0.031 0.000 0.982 33 E CA 1.344 57.699 56.400 -0.075 0.000 0.803 33 E CB -0.192 29.437 29.700 -0.118 0.000 0.755 33 E HN 0.626 nan 8.360 nan 0.000 0.453 34 D N 0.935 121.265 120.400 -0.118 0.000 2.144 34 D HA -0.107 4.533 4.640 0.000 0.000 0.200 34 D C 2.063 178.283 176.300 -0.134 0.000 0.978 34 D CA 0.724 54.655 54.000 -0.115 0.000 0.833 34 D CB -0.103 40.605 40.800 -0.153 0.000 0.961 34 D HN 0.141 nan 8.370 nan 0.000 0.470 35 L N -0.294 120.820 121.223 -0.181 0.000 2.109 35 L HA -0.160 4.180 4.340 0.000 0.000 0.207 35 L C 2.416 179.190 176.870 -0.159 0.000 1.086 35 L CA 0.758 55.469 54.840 -0.214 0.000 0.760 35 L CB -0.435 41.449 42.059 -0.290 0.000 0.910 35 L HN 0.065 nan 8.230 nan 0.000 0.437 36 Y N 1.271 121.476 120.300 -0.159 0.000 2.128 36 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 36 Y C 2.434 178.213 175.900 -0.201 0.000 1.154 36 Y CA 1.850 59.871 58.100 -0.130 0.000 1.149 36 Y CB -0.131 38.340 38.460 0.019 0.000 0.976 36 Y HN 0.177 nan 8.280 nan 0.000 0.505 37 E N 0.092 120.277 120.200 -0.025 0.000 2.072 37 E HA -0.188 4.162 4.350 0.000 0.000 0.191 37 E C 2.394 178.866 176.600 -0.215 0.000 0.985 37 E CA 0.883 57.225 56.400 -0.097 0.000 0.801 37 E CB -0.346 29.366 29.700 0.019 0.000 0.750 37 E HN 0.603 nan 8.360 nan 0.000 0.452 38 A N 1.159 123.855 122.820 -0.207 0.000 1.940 38 A HA -0.176 4.145 4.320 0.000 0.000 0.219 38 A C 2.167 179.588 177.584 -0.272 0.000 1.176 38 A CA 1.149 53.065 52.037 -0.202 0.000 0.631 38 A CB -0.549 18.342 19.000 -0.182 0.000 0.814 38 A HN 0.112 nan 8.150 nan 0.000 0.446 39 L N -0.253 120.713 121.223 -0.428 0.000 2.023 39 L HA -0.116 4.224 4.340 0.000 0.000 0.205 39 L C 2.684 179.228 176.870 -0.543 0.000 1.073 39 L CA 1.396 55.900 54.840 -0.560 0.000 0.745 39 L CB -0.741 40.736 42.059 -0.970 0.000 0.900 39 L HN 0.411 nan 8.230 nan 0.000 0.435 40 V N -2.843 116.667 119.914 -0.673 0.000 2.594 40 V HA -0.181 3.940 4.120 0.000 0.000 0.253 40 V C 2.215 178.179 176.094 -0.216 0.000 1.069 40 V CA 2.039 64.091 62.300 -0.413 0.000 1.082 40 V CB -1.449 30.098 31.823 -0.459 0.000 0.680 40 V HN 0.647 nan 8.190 nan 0.000 0.469 41 T N -3.893 110.540 114.554 -0.202 0.000 3.107 41 T HA 0.178 4.529 4.350 0.000 0.000 0.249 41 T C 1.684 176.325 174.700 -0.098 0.000 1.096 41 T CA 0.874 62.905 62.100 -0.116 0.000 1.012 41 T CB 0.199 69.012 68.868 -0.092 0.000 0.977 41 T HN 0.450 nan 8.240 nan 0.000 0.527 42 S N 0.416 116.042 115.700 -0.122 0.000 2.427 42 S HA 0.323 4.793 4.470 0.000 0.000 0.224 42 S C 0.470 175.035 174.600 -0.059 0.000 1.047 42 S CA -0.041 58.106 58.200 -0.088 0.000 0.953 42 S CB 0.250 63.389 63.200 -0.101 0.000 0.824 42 S HN 0.405 nan 8.310 nan 0.000 0.502 43 V N 2.247 122.122 119.914 -0.065 0.000 2.623 43 V HA 0.283 4.403 4.120 0.000 0.000 0.304 43 V C -2.025 174.054 176.094 -0.026 0.000 1.054 43 V CA -1.522 60.759 62.300 -0.033 0.000 0.882 43 V CB 1.777 33.584 31.823 -0.026 0.000 1.002 43 V HN 0.053 nan 8.190 nan 0.000 0.424 44 P HA -0.109 nan 4.420 nan 0.000 0.214 44 P C 1.286 178.591 177.300 0.007 0.000 1.163 44 P CA 1.631 64.729 63.100 -0.003 0.000 0.889 44 P CB 0.262 31.963 31.700 0.002 0.000 0.790 45 G N -0.924 107.878 108.800 0.004 0.000 3.371 45 G HA2 0.137 4.097 3.960 0.000 0.000 0.248 45 G HA3 0.137 4.097 3.960 0.000 0.000 0.248 45 G C 0.025 174.936 174.900 0.019 0.000 1.161 45 G CA -0.154 44.952 45.100 0.009 0.000 0.796 45 G HN 0.284 nan 8.290 nan 0.000 0.539 46 V N 0.956 120.892 119.914 0.036 0.000 2.673 46 V HA 0.281 4.401 4.120 0.000 0.000 0.303 46 V C -0.527 175.680 176.094 0.188 0.000 1.046 46 V CA -0.006 62.341 62.300 0.079 0.000 1.126 46 V CB 0.916 32.771 31.823 0.054 0.000 0.934 46 V HN 0.062 nan 8.190 nan 0.000 0.487 47 K N 7.331 127.823 120.400 0.154 0.000 2.221 47 K HA 0.619 4.939 4.320 0.000 0.000 0.258 47 K C -0.763 175.957 176.600 0.200 0.000 0.944 47 K CA -0.147 56.196 56.287 0.093 0.000 0.823 47 K CB 1.785 34.288 32.500 0.005 0.000 1.113 47 K HN 0.688 nan 8.250 nan 0.000 0.431 48 F N -2.107 117.859 119.950 0.026 0.000 2.741 48 F HA 0.741 5.268 4.527 0.000 0.000 0.313 48 F C -0.617 175.242 175.800 0.098 0.000 1.153 48 F CA -1.342 56.695 58.000 0.062 0.000 0.931 48 F CB 1.465 40.486 39.000 0.036 0.000 1.335 48 F HN 0.410 nan 8.300 nan 0.000 0.460 49 G N 1.607 110.579 108.800 0.286 0.000 2.719 49 G HA2 0.619 4.579 3.960 0.000 0.000 0.298 49 G HA3 0.619 4.579 3.960 0.000 0.000 0.298 49 G C -2.380 172.755 174.900 0.391 0.000 1.433 49 G CA -0.783 44.456 45.100 0.232 0.000 1.034 49 G HN 0.922 nan 8.290 nan 0.000 0.517 50 I N 1.563 122.370 120.570 0.395 0.000 2.533 50 I HA 0.815 4.986 4.170 0.000 0.000 0.290 50 I C -0.907 175.414 176.117 0.340 0.000 1.056 50 I CA -0.927 60.592 61.300 0.365 0.000 1.057 50 I CB 1.791 39.990 38.000 0.331 0.000 1.240 50 I HN 0.697 nan 8.210 nan 0.000 0.423 51 A N 6.919 129.944 122.820 0.341 0.000 2.414 51 A HA 0.805 5.125 4.320 0.000 0.000 0.306 51 A C -1.975 175.856 177.584 0.411 0.000 1.054 51 A CA -0.473 51.764 52.037 0.334 0.000 0.724 51 A CB 1.544 20.690 19.000 0.243 0.000 1.267 51 A HN 0.622 nan 8.150 nan 0.000 0.418 52 F N 1.737 121.804 119.950 0.196 0.000 2.547 52 F HA 0.534 5.062 4.527 0.000 0.000 0.316 52 F C -0.737 175.152 175.800 0.148 0.000 1.121 52 F CA -1.116 56.999 58.000 0.193 0.000 0.911 52 F CB 1.565 40.648 39.000 0.139 0.000 1.179 52 F HN 0.538 nan 8.300 nan 0.000 0.443 53 C N 5.680 124.650 119.300 -0.550 0.000 2.252 53 C HA 0.227 4.688 4.460 0.000 0.000 0.342 53 C C 0.421 174.888 174.990 -0.872 0.000 1.110 53 C CA -0.588 58.122 59.018 -0.513 0.000 1.581 53 C CB -1.379 26.217 27.740 -0.241 0.000 2.087 53 C HN 0.808 nan 8.230 nan 0.000 0.500 54 E N 2.047 121.886 120.200 -0.601 0.000 2.415 54 E HA 0.220 4.570 4.350 0.000 0.000 0.260 54 E C 0.816 177.311 176.600 -0.175 0.000 1.016 54 E CA -0.023 56.179 56.400 -0.330 0.000 0.924 54 E CB 0.618 30.284 29.700 -0.056 0.000 0.961 54 E HN 0.801 nan 8.360 nan 0.000 0.459 55 A N 3.896 126.663 122.820 -0.089 0.000 2.275 55 A HA 0.110 4.430 4.320 0.000 0.000 0.212 55 A C 0.443 178.039 177.584 0.020 0.000 1.201 55 A CA 0.594 52.616 52.037 -0.025 0.000 0.843 55 A CB 0.031 19.039 19.000 0.013 0.000 0.873 55 A HN 0.616 nan 8.150 nan 0.000 0.492 56 S N -3.561 112.163 115.700 0.040 0.000 2.903 56 S HA 0.746 5.216 4.470 0.000 0.000 0.314 56 S C 0.808 175.437 174.600 0.048 0.000 1.177 56 S CA 0.154 58.383 58.200 0.050 0.000 0.859 56 S CB 0.538 63.782 63.200 0.073 0.000 1.265 56 S HN 1.919 nan 8.310 nan 0.000 0.584 57 G N 1.632 110.462 108.800 0.050 0.000 2.583 57 G HA2 -0.316 3.645 3.960 0.000 0.000 0.292 57 G HA3 -0.316 3.645 3.960 0.000 0.000 0.292 57 G C 0.401 175.320 174.900 0.031 0.000 1.203 57 G CA 0.603 45.730 45.100 0.045 0.000 0.987 57 G HN 0.876 nan 8.290 nan 0.000 0.554 58 K N 1.149 121.566 120.400 0.028 0.000 2.504 58 K HA 0.115 4.435 4.320 0.000 0.000 0.195 58 K C 1.074 177.682 176.600 0.014 0.000 1.036 58 K CA 0.625 56.924 56.287 0.020 0.000 0.984 58 K CB -0.022 32.490 32.500 0.020 0.000 0.788 58 K HN 0.504 nan 8.250 nan 0.000 0.488 59 R N 0.838 121.344 120.500 0.010 0.000 3.333 59 R HA -0.170 4.170 4.340 0.000 0.000 0.256 59 R C -0.840 175.452 176.300 -0.012 0.000 1.010 59 R CA 0.236 56.330 56.100 -0.009 0.000 0.680 59 R CB -2.091 28.205 30.300 -0.007 0.000 1.102 59 R HN 0.169 nan 8.270 nan 0.000 0.440 60 L N -0.239 120.983 121.223 -0.001 0.000 2.334 60 L HA 0.435 4.776 4.340 0.000 0.000 0.275 60 L C 0.732 177.612 176.870 0.017 0.000 1.036 60 L CA -1.199 53.651 54.840 0.016 0.000 0.807 60 L CB 1.652 43.733 42.059 0.038 0.000 1.231 60 L HN -0.169 nan 8.230 nan 0.000 0.438 61 V N 3.704 123.644 119.914 0.043 0.000 2.397 61 V HA 0.161 4.282 4.120 0.000 0.000 0.262 61 V C 0.378 176.583 176.094 0.185 0.000 1.047 61 V CA -0.475 61.869 62.300 0.073 0.000 1.003 61 V CB -0.014 31.847 31.823 0.063 0.000 1.037 61 V HN 0.574 nan 8.190 nan 0.000 0.480 62 R N 4.288 124.909 120.500 0.202 0.000 2.410 62 R HA 0.542 4.882 4.340 0.000 0.000 0.288 62 R C -0.204 176.277 176.300 0.302 0.000 1.051 62 R CA -0.357 55.874 56.100 0.219 0.000 1.021 62 R CB 1.159 31.588 30.300 0.215 0.000 1.032 62 R HN 1.044 nan 8.270 nan 0.000 0.481 63 H N -1.849 117.282 119.070 0.102 0.000 3.037 63 H HA 0.617 5.174 4.556 0.000 0.000 0.355 63 H C -1.018 174.364 175.328 0.089 0.000 1.263 63 H CA -0.972 55.145 56.048 0.115 0.000 1.129 63 H CB 1.917 31.740 29.762 0.102 0.000 1.861 63 H HN 0.259 nan 8.280 nan 0.000 0.546 64 E N 0.439 120.770 120.200 0.218 0.000 2.390 64 E HA 0.761 5.111 4.350 0.000 0.000 0.277 64 E C -1.290 175.478 176.600 0.281 0.000 0.939 64 E CA -0.709 55.799 56.400 0.180 0.000 0.769 64 E CB 2.738 32.571 29.700 0.222 0.000 1.251 64 E HN 0.980 nan 8.360 nan 0.000 0.450 65 A N 1.631 124.535 122.820 0.141 0.000 2.569 65 A HA 0.428 4.748 4.320 0.000 0.000 0.292 65 A C -0.946 176.455 177.584 -0.305 0.000 1.032 65 A CA -0.636 51.289 52.037 -0.186 0.000 0.669 65 A CB 0.756 19.713 19.000 -0.071 0.000 1.290 65 A HN 0.614 nan 8.150 nan 0.000 0.422 66 N N 0.629 118.943 118.700 -0.644 0.000 2.238 66 N HA 0.202 4.942 4.740 0.000 0.000 0.235 66 N C -0.830 174.530 175.510 -0.250 0.000 1.209 66 N CA 0.305 53.144 53.050 -0.351 0.000 0.879 66 N CB 1.123 39.413 38.487 -0.327 0.000 1.136 66 N HN 0.568 nan 8.380 nan 0.000 0.517 67 D N 0.423 120.677 120.400 -0.244 0.000 2.764 67 D HA 0.110 4.750 4.640 0.000 0.000 0.227 67 D C 0.071 176.310 176.300 -0.103 0.000 1.347 67 D CA -0.134 53.781 54.000 -0.142 0.000 0.953 67 D CB 1.752 42.474 40.800 -0.130 0.000 1.476 67 D HN -0.179 nan 8.370 nan 0.000 0.585 68 E N 2.116 122.274 120.200 -0.070 0.000 2.153 68 E HA -0.174 4.176 4.350 0.000 0.000 0.194 68 E C 1.339 177.901 176.600 -0.064 0.000 0.988 68 E CA 0.743 57.111 56.400 -0.054 0.000 0.811 68 E CB 0.237 29.913 29.700 -0.040 0.000 0.746 68 E HN 0.739 nan 8.360 nan 0.000 0.466 69 E N 0.825 120.984 120.200 -0.069 0.000 2.051 69 E HA -0.154 4.196 4.350 0.000 0.000 0.192 69 E C 2.208 178.738 176.600 -0.116 0.000 0.991 69 E CA 0.749 57.099 56.400 -0.084 0.000 0.799 69 E CB -0.042 29.614 29.700 -0.072 0.000 0.748 69 E HN 0.198 nan 8.360 nan 0.000 0.449 70 L N 0.485 121.653 121.223 -0.092 0.000 2.141 70 L HA -0.109 4.231 4.340 0.000 0.000 0.209 70 L C 2.986 179.830 176.870 -0.043 0.000 1.094 70 L CA 0.970 55.763 54.840 -0.078 0.000 0.763 70 L CB -0.546 41.522 42.059 0.014 0.000 0.908 70 L HN 0.165 nan 8.230 nan 0.000 0.437 71 R N 0.722 121.200 120.500 -0.036 0.000 2.073 71 R HA -0.162 4.178 4.340 0.000 0.000 0.234 71 R C 2.019 178.286 176.300 -0.056 0.000 1.134 71 R CA 1.743 57.842 56.100 -0.002 0.000 0.952 71 R CB -0.133 30.170 30.300 0.005 0.000 0.850 71 R HN 0.406 nan 8.270 nan 0.000 0.433 72 N N 0.810 119.452 118.700 -0.095 0.000 2.244 72 N HA -0.134 4.606 4.740 0.000 0.000 0.183 72 N C 1.917 177.350 175.510 -0.128 0.000 1.016 72 N CA 0.922 53.904 53.050 -0.114 0.000 0.866 72 N CB -0.149 38.277 38.487 -0.102 0.000 0.980 72 N HN 0.274 nan 8.380 nan 0.000 0.430 73 L N 0.698 121.791 121.223 -0.216 0.000 2.056 73 L HA -0.096 4.245 4.340 0.000 0.000 0.207 73 L C 2.414 179.193 176.870 -0.152 0.000 1.078 73 L CA 1.050 55.657 54.840 -0.388 0.000 0.749 73 L CB -0.384 41.092 42.059 -0.972 0.000 0.901 73 L HN 0.105 nan 8.230 nan 0.000 0.433 74 A N 0.180 123.022 122.820 0.038 0.000 1.873 74 A HA -0.171 4.149 4.320 0.000 0.000 0.215 74 A C 2.187 179.867 177.584 0.161 0.000 1.186 74 A CA 1.442 53.656 52.037 0.295 0.000 0.616 74 A CB -0.635 18.560 19.000 0.325 0.000 0.823 74 A HN 0.338 nan 8.150 nan 0.000 0.442 75 I N -0.019 120.579 120.570 0.046 0.000 2.179 75 I HA -0.248 3.922 4.170 0.000 0.000 0.242 75 I C 1.868 177.989 176.117 0.007 0.000 1.088 75 I CA 1.557 62.852 61.300 -0.008 0.000 1.357 75 I CB -0.521 37.395 38.000 -0.139 0.000 1.051 75 I HN 0.255 nan 8.210 nan 0.000 0.409 76 D N 0.686 121.082 120.400 -0.007 0.000 2.117 76 D HA -0.178 4.462 4.640 0.000 0.000 0.197 76 D C 2.017 178.339 176.300 0.037 0.000 0.987 76 D CA 1.146 55.146 54.000 -0.000 0.000 0.829 76 D CB -0.295 40.492 40.800 -0.023 0.000 0.961 76 D HN 0.174 nan 8.370 nan 0.000 0.460 77 L N 0.411 121.687 121.223 0.087 0.000 2.093 77 L HA -0.098 4.242 4.340 0.000 0.000 0.208 77 L C 2.201 179.117 176.870 0.077 0.000 1.085 77 L CA 1.314 56.220 54.840 0.109 0.000 0.755 77 L CB -0.457 41.726 42.059 0.206 0.000 0.904 77 L HN 0.043 nan 8.230 nan 0.000 0.435 78 C N -0.394 118.956 119.300 0.084 0.000 2.429 78 C HA -0.148 4.312 4.460 0.000 0.000 0.277 78 C C 2.679 177.685 174.990 0.027 0.000 1.262 78 C CA 0.899 59.953 59.018 0.061 0.000 1.733 78 C CB -0.770 27.017 27.740 0.077 0.000 2.010 78 C HN 0.501 nan 8.230 nan 0.000 0.483 79 K N 0.621 121.033 120.400 0.020 0.000 2.097 79 K HA -0.115 4.205 4.320 0.000 0.000 0.205 79 K C 2.080 178.682 176.600 0.004 0.000 1.050 79 K CA 1.180 57.470 56.287 0.006 0.000 0.938 79 K CB -0.079 32.421 32.500 -0.001 0.000 0.718 79 K HN 0.538 nan 8.250 nan 0.000 0.442 80 K N 0.583 120.990 120.400 0.010 0.000 2.076 80 K HA -0.006 4.314 4.320 0.000 0.000 0.204 80 K C 2.110 178.710 176.600 -0.001 0.000 1.051 80 K CA 0.989 57.279 56.287 0.006 0.000 0.949 80 K CB -0.038 32.470 32.500 0.013 0.000 0.726 80 K HN 0.075 nan 8.250 nan 0.000 0.443 81 I N 1.203 121.774 120.570 0.000 0.000 2.252 81 I HA -0.177 3.993 4.170 0.000 0.000 0.245 81 I C 0.931 177.038 176.117 -0.018 0.000 1.102 81 I CA 0.648 61.938 61.300 -0.016 0.000 1.385 81 I CB -0.379 37.609 38.000 -0.020 0.000 1.064 81 I HN 0.175 nan 8.210 nan 0.000 0.414 82 A N 1.141 123.954 122.820 -0.012 0.000 2.640 82 A HA -0.091 4.229 4.320 0.000 0.000 0.300 82 A C 0.413 177.984 177.584 -0.021 0.000 1.499 82 A CA 0.727 52.754 52.037 -0.016 0.000 0.759 82 A CB -1.955 17.037 19.000 -0.015 0.000 1.048 82 A HN 0.562 nan 8.150 nan 0.000 0.450 83 A N -0.056 122.751 122.820 -0.021 0.000 2.343 83 A HA 0.805 5.125 4.320 0.000 0.000 0.316 83 A C 0.938 178.514 177.584 -0.015 0.000 1.104 83 A CA 0.321 52.349 52.037 -0.016 0.000 0.768 83 A CB 0.690 19.680 19.000 -0.016 0.000 1.213 83 A HN 2.095 nan 8.150 nan 0.000 0.456 87 F N 3.323 123.457 119.950 0.307 0.000 2.561 87 F HA 1.012 5.539 4.527 0.000 0.000 0.321 87 F C -0.964 174.960 175.800 0.207 0.000 1.065 87 F CA -1.259 56.926 58.000 0.309 0.000 0.934 87 F CB 1.949 41.152 39.000 0.338 0.000 1.215 87 F HN 0.197 nan 8.300 nan 0.000 0.471 88 V N 3.798 123.960 119.914 0.413 0.000 2.709 88 V HA 0.542 4.662 4.120 0.000 0.000 0.308 88 V C -0.498 175.792 176.094 0.327 0.000 1.062 88 V CA -0.750 61.703 62.300 0.256 0.000 0.901 88 V CB 1.896 33.840 31.823 0.203 0.000 1.003 88 V HN 0.789 nan 8.190 nan 0.000 0.425 89 I N 4.191 124.892 120.570 0.218 0.000 2.533 89 I HA 0.505 4.675 4.170 0.000 0.000 0.290 89 I C -1.509 174.658 176.117 0.083 0.000 1.056 89 I CA -0.589 60.847 61.300 0.226 0.000 1.057 89 I CB 2.186 40.315 38.000 0.215 0.000 1.240 89 I HN 0.498 nan 8.210 nan 0.000 0.423 90 Y N 6.451 126.855 120.300 0.173 0.000 2.364 90 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 90 Y C -0.048 175.940 175.900 0.147 0.000 0.975 90 Y CA -0.768 57.410 58.100 0.131 0.000 1.089 90 Y CB 1.875 40.395 38.460 0.099 0.000 1.192 90 Y HN 0.337 nan 8.280 nan 0.000 0.454 91 I N 0.593 121.308 120.570 0.242 0.000 2.730 91 I HA 0.800 4.970 4.170 0.000 0.000 0.298 91 I C -1.083 175.095 176.117 0.101 0.000 1.089 91 I CA -1.167 60.240 61.300 0.178 0.000 1.041 91 I CB 2.645 40.714 38.000 0.115 0.000 1.235 91 I HN 0.460 nan 8.210 nan 0.000 0.423 92 R N 2.863 123.398 120.500 0.059 0.000 2.795 92 R HA 0.491 4.831 4.340 0.000 0.000 0.275 92 R C -0.537 175.718 176.300 -0.074 0.000 0.981 92 R CA -0.953 55.136 56.100 -0.019 0.000 0.917 92 R CB 1.437 31.736 30.300 -0.002 0.000 1.202 92 R HN 0.853 nan 8.270 nan 0.000 0.469 93 N N -0.754 117.842 118.700 -0.174 0.000 2.747 93 N HA -0.216 4.524 4.740 0.000 0.000 0.249 93 N C -1.348 174.013 175.510 -0.248 0.000 1.107 93 N CA 1.436 54.359 53.050 -0.212 0.000 0.707 93 N CB -0.822 37.605 38.487 -0.100 0.000 1.054 93 N HN 0.729 nan 8.380 nan 0.000 0.555 94 A N -1.290 121.320 122.820 -0.350 0.000 2.590 94 A HA 0.569 4.889 4.320 0.000 0.000 0.296 94 A C -1.425 176.000 177.584 -0.264 0.000 1.050 94 A CA -0.805 51.080 52.037 -0.253 0.000 0.697 94 A CB 1.077 20.032 19.000 -0.075 0.000 1.277 94 A HN 0.148 nan 8.150 nan 0.000 0.411 95 W N 1.010 122.343 121.300 0.055 0.000 2.578 95 W HA 0.435 5.095 4.660 0.000 0.000 0.353 95 W C -2.156 174.382 176.519 0.032 0.000 1.088 95 W CA -1.909 55.471 57.345 0.059 0.000 1.235 95 W CB 1.317 30.828 29.460 0.084 0.000 1.362 95 W HN 0.513 nan 8.180 nan 0.000 0.592 96 P HA -0.220 nan 4.420 nan 0.000 0.216 96 P C 1.622 178.989 177.300 0.111 0.000 1.150 96 P CA 2.095 65.284 63.100 0.148 0.000 0.843 96 P CB 0.040 31.817 31.700 0.127 0.000 0.787 97 I N -3.367 117.274 120.570 0.118 0.000 2.700 97 I HA -0.206 3.964 4.170 0.000 0.000 0.261 97 I C 1.234 177.366 176.117 0.025 0.000 1.219 97 I CA 1.730 63.051 61.300 0.035 0.000 1.463 97 I CB -1.072 36.902 38.000 -0.042 0.000 1.092 97 I HN -0.078 nan 8.210 nan 0.000 0.452 98 N N 0.949 119.699 118.700 0.084 0.000 2.457 98 N HA -0.032 4.708 4.740 0.000 0.000 0.180 98 N C 1.509 177.025 175.510 0.010 0.000 1.050 98 N CA 1.157 54.239 53.050 0.054 0.000 0.906 98 N CB 0.420 38.970 38.487 0.104 0.000 0.968 98 N HN 0.535 nan 8.380 nan 0.000 0.445 99 V N -3.534 116.386 119.914 0.009 0.000 3.485 99 V HA 0.257 4.377 4.120 0.000 0.000 0.280 99 V C 1.413 177.493 176.094 -0.022 0.000 1.495 99 V CA -0.078 62.206 62.300 -0.027 0.000 1.018 99 V CB -0.422 31.371 31.823 -0.051 0.000 0.818 99 V HN 0.067 nan 8.190 nan 0.000 0.436 100 L N 1.055 122.279 121.223 0.002 0.000 2.042 100 L HA -0.089 4.251 4.340 0.000 0.000 0.210 100 L C 2.559 179.425 176.870 -0.007 0.000 1.076 100 L CA 2.181 57.026 54.840 0.007 0.000 0.749 100 L CB -0.628 41.443 42.059 0.020 0.000 0.893 100 L HN 0.381 nan 8.230 nan 0.000 0.432 101 N N -0.017 118.673 118.700 -0.017 0.000 2.244 101 N HA -0.119 4.621 4.740 0.000 0.000 0.183 101 N C 1.810 177.302 175.510 -0.030 0.000 1.016 101 N CA 1.338 54.376 53.050 -0.021 0.000 0.866 101 N CB -0.268 38.204 38.487 -0.024 0.000 0.980 101 N HN 0.311 nan 8.380 nan 0.000 0.430 102 A N 0.870 123.665 122.820 -0.042 0.000 1.898 102 A HA -0.037 4.283 4.320 0.000 0.000 0.216 102 A C 2.263 179.807 177.584 -0.067 0.000 1.181 102 A CA 0.829 52.831 52.037 -0.058 0.000 0.620 102 A CB -0.587 18.367 19.000 -0.075 0.000 0.819 102 A HN 0.211 nan 8.150 nan 0.000 0.442 103 I N -0.438 120.095 120.570 -0.063 0.000 2.226 103 I HA -0.275 3.896 4.170 0.000 0.000 0.245 103 I C 2.372 178.463 176.117 -0.043 0.000 1.100 103 I CA 1.574 62.831 61.300 -0.072 0.000 1.374 103 I CB -0.281 37.700 38.000 -0.033 0.000 1.057 103 I HN 0.286 nan 8.210 nan 0.000 0.413 104 K N 0.803 121.194 120.400 -0.014 0.000 2.152 104 K HA -0.161 4.159 4.320 0.000 0.000 0.206 104 K C 1.405 177.998 176.600 -0.013 0.000 1.048 104 K CA 1.639 57.925 56.287 -0.002 0.000 0.933 104 K CB -0.362 32.136 32.500 -0.002 0.000 0.721 104 K HN 0.478 nan 8.250 nan 0.000 0.447 105 N N 0.407 119.091 118.700 -0.026 0.000 2.398 105 N HA 0.006 4.746 4.740 0.000 0.000 0.188 105 N C -0.590 174.900 175.510 -0.034 0.000 1.122 105 N CA -0.330 52.704 53.050 -0.026 0.000 0.866 105 N CB 0.509 38.979 38.487 -0.028 0.000 0.970 105 N HN -0.125 nan 8.380 nan 0.000 0.462 106 V N 2.643 122.524 119.914 -0.054 0.000 2.479 106 V HA 0.026 4.146 4.120 0.000 0.000 0.281 106 V C -1.253 174.818 176.094 -0.038 0.000 1.031 106 V CA -0.897 61.360 62.300 -0.072 0.000 1.038 106 V CB 1.322 33.063 31.823 -0.136 0.000 0.981 106 V HN 0.021 nan 8.190 nan 0.000 0.478 107 P HA -0.159 nan 4.420 nan 0.000 0.217 107 P C 1.253 178.601 177.300 0.079 0.000 1.148 107 P CA 1.097 64.212 63.100 0.026 0.000 0.828 107 P CB 0.348 32.062 31.700 0.024 0.000 0.783 108 E N -1.186 119.016 120.200 0.003 0.000 2.208 108 E HA -0.033 4.317 4.350 0.000 0.000 0.193 108 E C 0.384 177.070 176.600 0.144 0.000 0.988 108 E CA 0.308 56.694 56.400 -0.024 0.000 0.828 108 E CB -0.430 29.110 29.700 -0.266 0.000 0.763 108 E HN 0.029 nan 8.360 nan 0.000 0.478 109 V N 1.796 121.738 119.914 0.046 0.000 2.521 109 V HA -0.022 4.098 4.120 0.000 0.000 0.286 109 V C 1.154 177.323 176.094 0.125 0.000 1.034 109 V CA 0.237 62.598 62.300 0.100 0.000 1.045 109 V CB 1.238 33.071 31.823 0.017 0.000 0.974 109 V HN 0.162 nan 8.190 nan 0.000 0.480 110 V N 2.363 122.363 119.914 0.144 0.000 3.572 110 V HA 0.455 4.576 4.120 0.000 0.000 0.260 110 V C 0.583 176.671 176.094 -0.010 0.000 1.324 110 V CA -0.001 62.337 62.300 0.064 0.000 1.068 110 V CB -0.139 31.719 31.823 0.059 0.000 0.837 110 V HN 0.792 nan 8.190 nan 0.000 0.450 111 R N -0.011 120.454 120.500 -0.058 0.000 2.668 111 R HA 0.773 5.113 4.340 0.000 0.000 0.272 111 R C -1.641 174.442 176.300 -0.362 0.000 1.019 111 R CA -0.692 55.243 56.100 -0.275 0.000 0.894 111 R CB 2.756 32.731 30.300 -0.541 0.000 1.228 111 R HN 0.141 nan 8.270 nan 0.000 0.460 112 I N 2.767 123.117 120.570 -0.368 0.000 2.476 112 I HA 0.209 4.379 4.170 0.000 0.000 0.281 112 I C -0.063 175.882 176.117 -0.287 0.000 1.040 112 I CA -0.431 60.701 61.300 -0.279 0.000 1.094 112 I CB 1.261 39.229 38.000 -0.053 0.000 1.219 112 I HN 0.600 nan 8.210 nan 0.000 0.450 113 F N 4.322 124.218 119.950 -0.090 0.000 2.293 113 F HA 0.266 4.793 4.527 0.000 0.000 0.297 113 F C 1.295 177.063 175.800 -0.054 0.000 1.089 113 F CA 0.241 58.200 58.000 -0.070 0.000 1.377 113 F CB 0.033 38.978 39.000 -0.092 0.000 1.051 113 F HN 0.491 nan 8.300 nan 0.000 0.511 114 A N -0.840 122.043 122.820 0.106 0.000 2.599 114 A HA 0.793 5.113 4.320 0.000 0.000 0.294 114 A C -1.598 176.004 177.584 0.029 0.000 1.055 114 A CA -0.222 51.850 52.037 0.058 0.000 0.683 114 A CB 0.443 19.473 19.000 0.050 0.000 1.278 114 A HN 0.251 nan 8.150 nan 0.000 0.412 115 A N 0.874 123.713 122.820 0.031 0.000 2.499 115 A HA 0.879 5.199 4.320 0.000 0.000 0.280 115 A C -0.452 177.159 177.584 0.044 0.000 1.135 115 A CA 0.261 52.320 52.037 0.037 0.000 0.744 115 A CB 1.122 20.151 19.000 0.049 0.000 1.213 115 A HN 2.099 nan 8.150 nan 0.000 0.434 116 T N 0.174 114.752 114.554 0.039 0.000 2.718 116 T HA 0.614 4.964 4.350 0.000 0.000 0.306 116 T C -0.215 174.523 174.700 0.063 0.000 1.485 116 T CA 0.635 62.768 62.100 0.054 0.000 0.997 116 T CB 1.379 70.271 68.868 0.040 0.000 1.504 116 T HN 1.638 nan 8.240 nan 0.000 0.497 117 A N 1.701 124.571 122.820 0.084 0.000 2.585 117 A HA 0.442 4.762 4.320 0.000 0.000 0.266 117 A C 0.403 178.039 177.584 0.087 0.000 1.178 117 A CA -0.258 51.837 52.037 0.098 0.000 0.966 117 A CB 0.030 19.110 19.000 0.133 0.000 1.170 117 A HN 0.622 nan 8.150 nan 0.000 0.558 118 N N 1.102 119.845 118.700 0.073 0.000 2.434 118 N HA 0.391 5.131 4.740 0.000 0.000 0.266 118 N C -2.930 172.620 175.510 0.065 0.000 1.223 118 N CA -1.571 51.524 53.050 0.074 0.000 0.972 118 N CB -0.114 38.416 38.487 0.070 0.000 1.207 118 N HN -0.038 nan 8.380 nan 0.000 0.525 119 P HA 0.100 nan 4.420 nan 0.000 0.265 119 P C -0.676 176.631 177.300 0.012 0.000 1.193 119 P CA 0.118 63.251 63.100 0.056 0.000 0.765 119 P CB 0.489 32.242 31.700 0.088 0.000 0.823 120 L N 3.094 124.320 121.223 0.006 0.000 2.472 120 L HA 0.580 4.921 4.340 0.000 0.000 0.260 120 L C -1.458 175.400 176.870 -0.020 0.000 0.963 120 L CA -0.482 54.350 54.840 -0.014 0.000 0.829 120 L CB 1.975 44.032 42.059 -0.002 0.000 1.348 120 L HN 0.097 nan 8.230 nan 0.000 0.408 121 K N 3.394 123.771 120.400 -0.040 0.000 2.375 121 K HA 0.725 5.045 4.320 0.000 0.000 0.249 121 K C -1.566 175.000 176.600 -0.056 0.000 0.942 121 K CA -0.705 55.557 56.287 -0.041 0.000 0.806 121 K CB 2.565 35.035 32.500 -0.051 0.000 1.227 121 K HN 0.422 nan 8.250 nan 0.000 0.430 122 V N 3.493 123.372 119.914 -0.059 0.000 2.495 122 V HA 0.455 4.575 4.120 0.000 0.000 0.298 122 V C 0.102 176.145 176.094 -0.086 0.000 1.031 122 V CA -0.888 61.355 62.300 -0.096 0.000 0.871 122 V CB 1.542 33.300 31.823 -0.108 0.000 0.988 122 V HN 0.581 nan 8.190 nan 0.000 0.432 123 I N 5.126 125.633 120.570 -0.105 0.000 2.315 123 I HA 0.428 4.598 4.170 0.000 0.000 0.291 123 I C -0.413 175.676 176.117 -0.046 0.000 1.006 123 I CA -0.414 60.850 61.300 -0.061 0.000 1.265 123 I CB 1.463 39.415 38.000 -0.081 0.000 1.387 123 I HN 0.273 nan 8.210 nan 0.000 0.475 124 V N 5.456 125.377 119.914 0.012 0.000 2.628 124 V HA 0.715 4.835 4.120 0.000 0.000 0.306 124 V C 0.150 176.295 176.094 0.086 0.000 1.045 124 V CA -0.641 61.666 62.300 0.011 0.000 0.905 124 V CB 1.815 33.625 31.823 -0.023 0.000 0.997 124 V HN 0.823 nan 8.190 nan 0.000 0.436 125 A N 3.073 125.920 122.820 0.046 0.000 2.318 125 A HA 0.758 5.079 4.320 0.000 0.000 0.324 125 A C -0.474 177.056 177.584 -0.090 0.000 1.170 125 A CA -0.530 51.480 52.037 -0.045 0.000 0.810 125 A CB 0.972 19.956 19.000 -0.026 0.000 1.198 125 A HN 0.865 nan 8.150 nan 0.000 0.484 126 E N 1.845 121.961 120.200 -0.140 0.000 2.145 126 E HA 0.450 4.800 4.350 0.000 0.000 0.270 126 E C 0.319 176.840 176.600 -0.132 0.000 0.906 126 E CA -0.560 55.778 56.400 -0.103 0.000 0.761 126 E CB 1.443 31.095 29.700 -0.080 0.000 1.116 126 E HN 0.590 nan 8.360 nan 0.000 0.408 127 V N 0.532 120.389 119.914 -0.096 0.000 3.523 127 V HA 0.422 4.543 4.120 0.000 0.000 0.255 127 V C 0.315 176.370 176.094 -0.065 0.000 1.226 127 V CA 0.261 62.506 62.300 -0.092 0.000 1.092 127 V CB 0.098 31.878 31.823 -0.071 0.000 0.817 127 V HN 0.537 nan 8.190 nan 0.000 0.458 128 E N -0.231 119.939 120.200 -0.050 0.000 2.445 128 E HA 0.450 4.801 4.350 0.000 0.000 0.279 128 E C -3.071 173.510 176.600 -0.032 0.000 1.018 128 E CA -2.372 54.006 56.400 -0.036 0.000 0.816 128 E CB 2.270 31.954 29.700 -0.026 0.000 1.356 128 E HN 0.021 nan 8.360 nan 0.000 0.462 129 P HA -0.030 nan 4.420 nan 0.000 0.263 129 P C -0.884 176.405 177.300 -0.018 0.000 1.195 129 P CA 0.862 63.950 63.100 -0.021 0.000 0.762 129 P CB 0.169 31.859 31.700 -0.017 0.000 0.799 130 E N 0.604 120.793 120.200 -0.019 0.000 2.722 130 E HA -0.245 4.106 4.350 0.000 0.000 0.265 130 E C -0.247 176.344 176.600 -0.015 0.000 1.081 130 E CA 0.480 56.871 56.400 -0.016 0.000 0.781 130 E CB -0.640 29.053 29.700 -0.012 0.000 1.372 130 E HN 0.396 nan 8.360 nan 0.000 0.423 131 R N 0.857 121.345 120.500 -0.020 0.000 2.407 131 R HA 0.441 4.781 4.340 0.000 0.000 0.298 131 R C -0.198 176.087 176.300 -0.024 0.000 1.166 131 R CA -0.262 55.828 56.100 -0.017 0.000 1.006 131 R CB 0.939 31.229 30.300 -0.017 0.000 1.145 131 R HN 0.074 nan 8.270 nan 0.000 0.538 132 R N -0.176 120.313 120.500 -0.019 0.000 2.807 132 R HA 0.807 5.147 4.340 0.000 0.000 0.276 132 R C -0.124 176.169 176.300 -0.012 0.000 0.979 132 R CA -0.908 55.178 56.100 -0.023 0.000 0.928 132 R CB 2.520 32.804 30.300 -0.027 0.000 1.191 132 R HN 0.598 nan 8.270 nan 0.000 0.471 133 G N 0.218 109.009 108.800 -0.015 0.000 2.690 133 G HA2 0.446 4.406 3.960 0.000 0.000 0.293 133 G HA3 0.446 4.406 3.960 0.000 0.000 0.293 133 G C -1.428 173.445 174.900 -0.046 0.000 1.399 133 G CA -0.540 44.556 45.100 -0.006 0.000 0.890 133 G HN 0.311 nan 8.290 nan 0.000 0.485 134 V N 1.648 121.494 119.914 -0.113 0.000 2.455 134 V HA 0.136 4.256 4.120 0.000 0.000 0.273 134 V C 1.217 177.187 176.094 -0.207 0.000 1.045 134 V CA -0.208 61.915 62.300 -0.295 0.000 0.976 134 V CB 1.160 32.489 31.823 -0.822 0.000 0.993 134 V HN 0.563 nan 8.190 nan 0.000 0.475 135 V N 4.270 124.109 119.914 -0.125 0.000 2.446 135 V HA 0.367 4.487 4.120 0.000 0.000 0.244 135 V C 1.158 177.197 176.094 -0.090 0.000 1.039 135 V CA 1.743 64.019 62.300 -0.039 0.000 1.045 135 V CB -0.169 31.674 31.823 0.033 0.000 0.681 135 V HN 1.051 nan 8.190 nan 0.000 0.459 136 G N -0.916 107.782 108.800 -0.170 0.000 2.341 136 G HA2 0.496 4.456 3.960 0.000 0.000 0.299 136 G HA3 0.496 4.456 3.960 0.000 0.000 0.299 136 G C -1.617 173.189 174.900 -0.157 0.000 1.274 136 G CA 0.209 45.229 45.100 -0.133 0.000 0.853 136 G HN 0.668 nan 8.290 nan 0.000 0.493 137 V N -3.014 116.850 119.914 -0.083 0.000 3.130 137 V HA 0.889 5.010 4.120 0.000 0.000 0.310 137 V C -0.848 175.213 176.094 -0.055 0.000 1.158 137 V CA -1.087 61.169 62.300 -0.072 0.000 1.029 137 V CB 1.728 33.529 31.823 -0.036 0.000 1.057 137 V HN 1.055 nan 8.190 nan 0.000 0.436 138 V N 2.273 122.151 119.914 -0.061 0.000 2.284 138 V HA 0.424 4.544 4.120 0.000 0.000 0.274 138 V C -0.672 175.383 176.094 -0.064 0.000 1.023 138 V CA -0.012 62.246 62.300 -0.069 0.000 0.808 138 V CB 0.802 32.572 31.823 -0.090 0.000 1.035 138 V HN 1.002 nan 8.190 nan 0.000 0.445 139 D N 4.161 124.535 120.400 -0.043 0.000 2.411 139 D HA 0.525 5.165 4.640 0.000 0.000 0.225 139 D C 0.789 177.071 176.300 -0.029 0.000 1.156 139 D CA 1.589 55.574 54.000 -0.024 0.000 0.874 139 D CB 1.222 42.022 40.800 0.000 0.000 1.034 139 D HN 0.788 nan 8.370 nan 0.000 0.502 140 G N 3.727 112.503 108.800 -0.040 0.000 2.569 140 G HA2 -0.209 3.751 3.960 0.000 0.000 0.259 140 G HA3 -0.209 3.751 3.960 0.000 0.000 0.259 140 G C -0.281 174.536 174.900 -0.138 0.000 1.263 140 G CA -0.407 44.688 45.100 -0.008 0.000 0.928 140 G HN 0.700 nan 8.290 nan 0.000 0.572 141 H N 0.126 119.195 119.070 -0.001 0.000 2.651 141 H HA 0.598 5.154 4.556 0.001 0.000 0.353 141 H C 0.932 176.256 175.328 -0.006 0.000 1.178 141 H CA -0.062 55.983 56.048 -0.004 0.000 1.224 141 H CB 1.546 31.306 29.762 -0.004 0.000 1.702 141 H HN 0.890 nan 8.280 nan 0.000 0.550 142 S N 1.414 117.183 115.700 0.114 0.000 2.584 142 S HA 0.183 4.653 4.470 0.000 0.000 0.270 142 S C -2.326 172.308 174.600 0.056 0.000 1.346 142 S CA -1.139 57.095 58.200 0.058 0.000 1.018 142 S CB -0.044 63.180 63.200 0.040 0.000 0.899 142 S HN 0.359 nan 8.310 nan 0.000 0.542 143 P HA 0.281 nan 4.420 nan 0.000 0.271 143 P C 0.091 177.399 177.300 0.014 0.000 1.216 143 P CA -0.401 62.710 63.100 0.019 0.000 0.776 143 P CB 0.399 32.106 31.700 0.011 0.000 0.881 144 L N 0.734 121.960 121.223 0.006 0.000 2.416 144 L HA 0.322 4.662 4.340 0.000 0.000 0.216 144 L C 1.227 178.095 176.870 -0.003 0.000 1.098 144 L CA 0.656 55.495 54.840 -0.001 0.000 0.840 144 L CB -0.191 41.862 42.059 -0.011 0.000 0.981 144 L HN 0.656 nan 8.230 nan 0.000 0.462 145 G N -1.116 107.683 108.800 -0.003 0.000 2.341 145 G HA2 0.359 4.319 3.960 0.000 0.000 0.299 145 G HA3 0.359 4.319 3.960 0.000 0.000 0.299 145 G C -1.873 173.024 174.900 -0.004 0.000 1.274 145 G CA -0.537 44.560 45.100 -0.004 0.000 0.853 145 G HN -0.330 nan 8.290 nan 0.000 0.493 146 V N 1.307 121.218 119.914 -0.004 0.000 2.435 146 V HA 0.491 4.611 4.120 0.000 0.000 0.290 146 V C 0.548 176.638 176.094 -0.005 0.000 1.030 146 V CA -0.605 61.693 62.300 -0.004 0.000 0.881 146 V CB 1.283 33.105 31.823 -0.002 0.000 0.983 146 V HN 0.996 nan 8.190 nan 0.000 0.445 147 E N 3.005 123.202 120.200 -0.006 0.000 2.404 147 E HA 0.281 4.631 4.350 0.000 0.000 0.261 147 E C 0.063 176.661 176.600 -0.005 0.000 1.074 147 E CA -0.353 56.043 56.400 -0.007 0.000 0.917 147 E CB 1.025 30.720 29.700 -0.007 0.000 0.965 147 E HN 0.768 nan 8.360 nan 0.000 0.433 148 T N -0.224 114.327 114.554 -0.005 0.000 2.884 148 T HA 0.135 4.485 4.350 0.000 0.000 0.277 148 T C 0.917 175.616 174.700 -0.002 0.000 0.976 148 T CA -0.385 61.713 62.100 -0.003 0.000 0.956 148 T CB 1.387 70.253 68.868 -0.004 0.000 1.113 148 T HN 0.645 nan 8.240 nan 0.000 0.554 149 E N 0.166 120.366 120.200 -0.000 0.000 2.150 149 E HA -0.068 4.282 4.350 0.000 0.000 0.193 149 E C 1.847 178.448 176.600 0.002 0.000 0.985 149 E CA 1.275 57.676 56.400 0.001 0.000 0.814 149 E CB -0.263 29.438 29.700 0.002 0.000 0.752 149 E HN 0.502 nan 8.360 nan 0.000 0.466 150 K N 0.670 121.070 120.400 0.000 0.000 2.097 150 K HA -0.092 4.228 4.320 0.000 0.000 0.205 150 K C 1.607 178.208 176.600 0.000 0.000 1.050 150 K CA 1.203 57.491 56.287 0.001 0.000 0.938 150 K CB -0.302 32.197 32.500 -0.001 0.000 0.718 150 K HN 0.251 nan 8.250 nan 0.000 0.442 151 D N 0.441 120.839 120.400 -0.003 0.000 2.144 151 D HA -0.152 4.488 4.640 0.000 0.000 0.199 151 D C 1.997 178.297 176.300 -0.000 0.000 0.984 151 D CA 0.830 54.826 54.000 -0.006 0.000 0.834 151 D CB -0.044 40.750 40.800 -0.011 0.000 0.955 151 D HN 0.202 nan 8.370 nan 0.000 0.465 152 R N 1.138 121.640 120.500 0.003 0.000 2.073 152 R HA -0.130 4.210 4.340 0.000 0.000 0.234 152 R C 1.949 178.258 176.300 0.016 0.000 1.134 152 R CA 1.340 57.446 56.100 0.010 0.000 0.952 152 R CB 0.026 30.331 30.300 0.008 0.000 0.850 152 R HN 0.158 nan 8.270 nan 0.000 0.433 153 E N 0.143 120.350 120.200 0.013 0.000 2.118 153 E HA -0.221 4.130 4.350 0.000 0.000 0.195 153 E C 1.924 178.539 176.600 0.024 0.000 0.992 153 E CA 1.638 58.048 56.400 0.016 0.000 0.804 153 E CB -0.011 29.695 29.700 0.011 0.000 0.741 153 E HN 0.550 nan 8.360 nan 0.000 0.458 154 E N 0.511 120.724 120.200 0.021 0.000 2.072 154 E HA -0.176 4.174 4.350 0.000 0.000 0.190 154 E C 2.182 178.817 176.600 0.059 0.000 0.982 154 E CA 1.040 57.459 56.400 0.030 0.000 0.803 154 E CB -0.096 29.610 29.700 0.010 0.000 0.755 154 E HN 0.256 nan 8.360 nan 0.000 0.453 155 R N 1.208 121.737 120.500 0.048 0.000 2.148 155 R HA -0.016 4.324 4.340 0.000 0.000 0.223 155 R C 1.813 178.191 176.300 0.130 0.000 1.088 155 R CA 1.021 57.174 56.100 0.089 0.000 0.985 155 R CB -0.147 30.179 30.300 0.043 0.000 0.880 155 R HN -0.034 nan 8.270 nan 0.000 0.451 156 K N 1.156 121.602 120.400 0.076 0.000 2.097 156 K HA -0.089 4.231 4.320 0.000 0.000 0.205 156 K C 2.066 178.695 176.600 0.049 0.000 1.050 156 K CA 1.415 57.735 56.287 0.055 0.000 0.938 156 K CB -0.034 32.486 32.500 0.032 0.000 0.718 156 K HN 0.148 nan 8.250 nan 0.000 0.442 157 K N 0.445 120.879 120.400 0.057 0.000 2.097 157 K HA -0.160 4.161 4.320 0.000 0.000 0.205 157 K C 2.003 178.632 176.600 0.048 0.000 1.050 157 K CA 1.105 57.417 56.287 0.041 0.000 0.938 157 K CB -0.137 32.390 32.500 0.045 0.000 0.718 157 K HN 0.026 nan 8.250 nan 0.000 0.442 158 F N 1.714 121.636 119.950 -0.047 0.000 2.095 158 F HA -0.174 4.353 4.527 0.000 0.000 0.298 158 F C 1.596 177.334 175.800 -0.102 0.000 1.104 158 F CA 1.451 59.409 58.000 -0.070 0.000 1.232 158 F CB -0.223 38.738 39.000 -0.064 0.000 0.987 158 F HN -0.039 nan 8.300 nan 0.000 0.475 159 L N -0.337 120.788 121.223 -0.164 0.000 2.201 159 L HA -0.113 4.227 4.340 0.000 0.000 0.212 159 L C 2.456 179.183 176.870 -0.239 0.000 1.105 159 L CA 1.147 55.822 54.840 -0.275 0.000 0.775 159 L CB -0.475 41.566 42.059 -0.029 0.000 0.913 159 L HN 0.111 nan 8.230 nan 0.000 0.440 160 R N -0.560 119.853 120.500 -0.145 0.000 2.156 160 R HA -0.003 4.337 4.340 0.000 0.000 0.207 160 R C 1.785 178.008 176.300 -0.127 0.000 1.040 160 R CA 0.616 56.652 56.100 -0.106 0.000 1.013 160 R CB 0.192 30.463 30.300 -0.049 0.000 0.931 160 R HN 0.342 nan 8.270 nan 0.000 0.465 161 E N -0.474 119.641 120.200 -0.142 0.000 2.340 161 E HA 0.024 4.374 4.350 0.000 0.000 0.198 161 E C 1.488 177.985 176.600 -0.172 0.000 0.961 161 E CA 0.296 56.624 56.400 -0.120 0.000 0.905 161 E CB 0.733 30.396 29.700 -0.062 0.000 0.884 161 E HN 0.006 nan 8.360 nan 0.000 0.491 162 V N 0.800 120.536 119.914 -0.297 0.000 2.484 162 V HA -0.101 4.019 4.120 0.000 0.000 0.236 162 V C 2.238 178.043 176.094 -0.482 0.000 1.062 162 V CA 1.201 63.291 62.300 -0.349 0.000 1.081 162 V CB 0.074 31.668 31.823 -0.381 0.000 0.751 162 V HN 0.198 nan 8.190 nan 0.000 0.484 163 V N -2.276 117.146 119.914 -0.820 0.000 3.052 163 V HA 0.185 4.305 4.120 0.000 0.000 0.254 163 V C 1.132 176.776 176.094 -0.750 0.000 1.100 163 V CA 0.633 62.364 62.300 -0.948 0.000 1.112 163 V CB -1.051 29.849 31.823 -1.538 0.000 0.738 163 V HN 0.687 nan 8.190 nan 0.000 0.469 164 K N -1.009 119.097 120.400 -0.489 0.000 3.071 164 K HA -0.232 4.088 4.320 0.000 0.000 0.265 164 K C 0.294 176.860 176.600 -0.057 0.000 1.060 164 K CA 1.007 57.160 56.287 -0.224 0.000 0.767 164 K CB -1.965 30.453 32.500 -0.136 0.000 1.241 164 K HN 0.583 nan 8.250 nan 0.000 0.486 165 Y N -0.004 120.200 120.300 -0.161 0.000 2.523 165 Y HA 0.128 4.678 4.550 0.000 0.000 0.279 165 Y C 1.005 176.855 175.900 -0.083 0.000 1.139 165 Y CA 0.262 58.289 58.100 -0.120 0.000 1.296 165 Y CB 0.401 38.776 38.460 -0.142 0.000 1.045 165 Y HN -0.011 nan 8.280 nan 0.000 0.538 166 K N -0.163 120.274 120.400 0.062 0.000 2.444 166 K HA 0.555 4.875 4.320 0.000 0.000 0.252 166 K C -0.750 175.850 176.600 0.001 0.000 0.993 166 K CA -0.669 55.634 56.287 0.027 0.000 0.847 166 K CB 2.529 35.042 32.500 0.021 0.000 1.340 166 K HN -0.045 nan 8.250 nan 0.000 0.446 167 L N 0.000 121.224 121.223 0.001 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 167 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502