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 3jxs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLVANINGGF ESTPAGVVTD LAEGVEGWDL NVGSSVTNPP VFEVLETSDA DATA SEQUENCE PEGNKVLAVT VNGVGNNPYD IHATALPVNV RPGVTYTYTI WARAEQDGAV DATA SEQUENCE VSFTVGNQSH DDYGRLHEQQ ITTEWQPFTF EFTVSDQETV IRAPIHFGFA DATA SEQUENCE ANVGNTIYID GLAIVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 5.862 127.084 121.223 -0.002 0.000 2.278 2 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 2 L C -0.194 176.681 176.870 0.010 0.000 1.072 2 L CA -0.755 54.087 54.840 0.003 0.000 0.819 2 L CB 0.672 42.734 42.059 0.005 0.000 1.176 2 L HN 0.547 nan 8.230 nan 0.000 0.435 3 V N 0.361 120.277 119.914 0.003 0.000 2.919 3 V HA 0.682 4.802 4.120 -0.000 0.000 0.316 3 V C 0.661 176.751 176.094 -0.008 0.000 1.077 3 V CA -0.349 61.951 62.300 0.001 0.000 0.977 3 V CB 1.665 33.475 31.823 -0.022 0.000 1.039 3 V HN 0.722 nan 8.190 nan 0.000 0.441 4 A N 2.308 125.117 122.820 -0.018 0.000 2.016 4 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 4 A C 1.020 178.549 177.584 -0.091 0.000 1.162 4 A CA 0.986 52.987 52.037 -0.061 0.000 0.662 4 A CB -0.733 18.183 19.000 -0.140 0.000 0.812 4 A HN 1.051 nan 8.150 nan 0.000 0.450 5 N N -0.387 118.248 118.700 -0.108 0.000 2.485 5 N HA 0.422 5.161 4.740 -0.000 0.000 0.280 5 N C -0.975 174.456 175.510 -0.132 0.000 1.205 5 N CA -0.455 52.500 53.050 -0.158 0.000 0.959 5 N CB 1.199 39.548 38.487 -0.230 0.000 1.206 5 N HN -0.012 nan 8.380 nan 0.000 0.545 6 I N 0.747 121.220 120.570 -0.163 0.000 2.474 6 I HA 0.193 4.363 4.170 -0.000 0.000 0.294 6 I C 0.574 176.651 176.117 -0.067 0.000 1.005 6 I CA -0.411 60.833 61.300 -0.093 0.000 1.113 6 I CB 0.589 38.546 38.000 -0.072 0.000 1.289 6 I HN 0.763 nan 8.210 nan 0.000 0.436 7 N N 3.771 122.468 118.700 -0.004 0.000 2.727 7 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 7 N C 1.256 176.788 175.510 0.037 0.000 1.048 7 N CA 0.903 53.980 53.050 0.047 0.000 0.714 7 N CB -0.760 37.809 38.487 0.137 0.000 0.959 7 N HN 0.969 nan 8.380 nan 0.000 0.544 8 G N -1.177 107.608 108.800 -0.025 0.000 2.498 8 G HA2 0.014 3.973 3.960 -0.000 0.000 0.219 8 G HA3 0.014 3.973 3.960 -0.000 0.000 0.219 8 G C 1.093 175.885 174.900 -0.180 0.000 1.119 8 G CA 0.738 45.828 45.100 -0.015 0.000 0.766 8 G HN 0.581 nan 8.290 nan 0.000 0.552 9 G N -1.049 107.623 108.800 -0.212 0.000 3.519 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.269 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.269 9 G C 0.399 175.267 174.900 -0.053 0.000 1.028 9 G CA -0.355 44.655 45.100 -0.150 0.000 0.809 9 G HN 0.251 nan 8.290 nan 0.000 0.521 10 F N -0.056 119.966 119.950 0.120 0.000 2.953 10 F HA -0.195 4.332 4.527 -0.000 0.000 0.292 10 F C 1.435 177.263 175.800 0.048 0.000 0.747 10 F CA 0.618 58.651 58.000 0.056 0.000 1.222 10 F CB -1.594 37.393 39.000 -0.021 0.000 1.457 10 F HN 0.217 nan 8.300 nan 0.000 0.383 11 E N -0.484 119.789 120.200 0.122 0.000 2.358 11 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 11 E C 1.754 178.401 176.600 0.078 0.000 1.010 11 E CA 1.056 57.509 56.400 0.089 0.000 0.856 11 E CB -0.116 29.612 29.700 0.047 0.000 0.795 11 E HN 0.457 nan 8.360 nan 0.000 0.504 12 S N 0.249 116.001 115.700 0.086 0.000 2.575 12 S HA 0.063 4.533 4.470 -0.000 0.000 0.215 12 S C 0.560 175.212 174.600 0.086 0.000 0.966 12 S CA 0.088 58.332 58.200 0.075 0.000 0.911 12 S CB 0.419 63.660 63.200 0.069 0.000 0.780 12 S HN 0.050 nan 8.310 nan 0.000 0.514 13 T N 4.853 119.473 114.554 0.111 0.000 2.771 13 T HA 0.376 4.726 4.350 -0.000 0.000 0.281 13 T C -2.641 172.104 174.700 0.076 0.000 0.982 13 T CA -1.562 60.601 62.100 0.104 0.000 0.978 13 T CB 1.557 70.514 68.868 0.148 0.000 0.930 13 T HN 0.029 nan 8.240 nan 0.000 0.447 14 P HA 0.253 nan 4.420 nan 0.000 0.269 14 P C -0.455 176.864 177.300 0.032 0.000 1.209 14 P CA -0.450 62.673 63.100 0.039 0.000 0.776 14 P CB 0.427 32.145 31.700 0.030 0.000 0.876 15 A N 2.130 124.966 122.820 0.027 0.000 2.498 15 A HA 0.531 4.851 4.320 -0.000 0.000 0.239 15 A C 0.854 178.445 177.584 0.011 0.000 1.068 15 A CA 0.978 53.026 52.037 0.018 0.000 0.766 15 A CB -0.981 18.030 19.000 0.018 0.000 1.003 15 A HN 0.949 nan 8.150 nan 0.000 0.497 16 G N -0.605 108.197 108.800 0.003 0.000 2.351 16 G HA2 0.365 4.324 3.960 -0.000 0.000 0.353 16 G HA3 0.365 4.324 3.960 -0.000 0.000 0.353 16 G C -0.868 174.029 174.900 -0.005 0.000 1.358 16 G CA -0.446 44.654 45.100 0.001 0.000 0.995 16 G HN 1.341 nan 8.290 nan 0.000 0.611 17 V N 0.282 120.194 119.914 -0.004 0.000 2.585 17 V HA 0.292 4.412 4.120 -0.000 0.000 0.296 17 V C 1.149 177.245 176.094 0.005 0.000 1.035 17 V CA -0.305 61.993 62.300 -0.002 0.000 1.084 17 V CB 1.271 33.090 31.823 -0.006 0.000 0.953 17 V HN 0.752 nan 8.190 nan 0.000 0.483 18 V N 5.664 125.587 119.914 0.014 0.000 2.470 18 V HA 0.116 4.236 4.120 -0.000 0.000 0.276 18 V C 1.353 177.453 176.094 0.010 0.000 1.040 18 V CA 0.734 63.035 62.300 0.002 0.000 1.008 18 V CB 0.892 32.700 31.823 -0.026 0.000 0.990 18 V HN 1.133 nan 8.190 nan 0.000 0.477 19 T N -0.616 113.939 114.554 0.000 0.000 3.014 19 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 19 T C 0.480 175.176 174.700 -0.007 0.000 1.060 19 T CA 0.076 62.177 62.100 0.001 0.000 1.040 19 T CB 0.180 69.049 68.868 0.002 0.000 0.971 19 T HN 0.537 nan 8.240 nan 0.000 0.497 20 D N 1.010 121.401 120.400 -0.014 0.000 2.472 20 D HA 0.325 4.965 4.640 -0.000 0.000 0.234 20 D C 1.050 177.324 176.300 -0.043 0.000 1.088 20 D CA -0.648 53.342 54.000 -0.017 0.000 0.882 20 D CB 0.583 41.382 40.800 -0.002 0.000 1.037 20 D HN 0.179 nan 8.370 nan 0.000 0.520 21 L N 2.414 123.597 121.223 -0.067 0.000 2.141 21 L HA -0.068 4.271 4.340 -0.000 0.000 0.209 21 L C 2.333 179.144 176.870 -0.099 0.000 1.094 21 L CA 1.074 55.828 54.840 -0.144 0.000 0.763 21 L CB -0.275 41.686 42.059 -0.164 0.000 0.908 21 L HN 0.404 nan 8.230 nan 0.000 0.437 22 A N 0.031 122.828 122.820 -0.038 0.000 1.855 22 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 22 A C 1.913 179.515 177.584 0.030 0.000 1.191 22 A CA 1.558 53.598 52.037 0.005 0.000 0.613 22 A CB -0.153 18.857 19.000 0.017 0.000 0.829 22 A HN 0.476 nan 8.150 nan 0.000 0.442 23 E N -1.532 118.683 120.200 0.024 0.000 2.641 23 E HA 0.139 4.489 4.350 -0.000 0.000 0.224 23 E C 1.539 178.167 176.600 0.046 0.000 0.951 23 E CA 0.312 56.739 56.400 0.044 0.000 1.102 23 E CB 0.387 30.110 29.700 0.037 0.000 1.091 23 E HN 0.520 nan 8.360 nan 0.000 0.507 24 G N 1.184 109.999 108.800 0.025 0.000 2.471 24 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 24 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 24 G C 0.776 175.707 174.900 0.052 0.000 1.125 24 G CA 0.506 45.621 45.100 0.026 0.000 0.775 24 G HN 0.036 nan 8.290 nan 0.000 0.548 25 V N 0.990 120.955 119.914 0.084 0.000 2.326 25 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 25 V C 0.060 176.301 176.094 0.246 0.000 1.015 25 V CA -1.243 61.155 62.300 0.162 0.000 0.823 25 V CB 1.424 33.339 31.823 0.153 0.000 1.009 25 V HN 0.410 nan 8.190 nan 0.000 0.436 26 E N 3.587 123.910 120.200 0.206 0.000 2.608 26 E HA 0.173 4.523 4.350 -0.000 0.000 0.259 26 E C 1.339 178.097 176.600 0.263 0.000 0.951 26 E CA 1.218 57.727 56.400 0.181 0.000 0.945 26 E CB 0.349 30.126 29.700 0.129 0.000 0.916 26 E HN 1.075 nan 8.360 nan 0.000 0.477 27 G N 3.309 112.196 108.800 0.145 0.000 2.179 27 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.260 27 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.260 27 G C -0.666 174.142 174.900 -0.153 0.000 0.977 27 G CA 0.299 45.399 45.100 -0.001 0.000 0.641 27 G HN 0.529 nan 8.290 nan 0.000 0.533 28 W N 0.191 121.533 121.300 0.070 0.000 3.033 28 W HA 0.652 5.312 4.660 -0.000 0.000 0.336 28 W C -1.158 175.403 176.519 0.070 0.000 1.173 28 W CA -0.766 56.640 57.345 0.102 0.000 1.185 28 W CB 1.518 31.076 29.460 0.164 0.000 1.425 28 W HN -0.058 nan 8.180 nan 0.000 0.536 29 D N 2.570 123.169 120.400 0.332 0.000 2.481 29 D HA 0.492 5.132 4.640 -0.000 0.000 0.246 29 D C -0.719 175.677 176.300 0.160 0.000 1.109 29 D CA -0.348 53.773 54.000 0.201 0.000 0.845 29 D CB 1.341 42.261 40.800 0.200 0.000 1.160 29 D HN 0.116 nan 8.370 nan 0.000 0.534 30 L N 2.210 123.384 121.223 -0.083 0.000 2.331 30 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 30 L C 0.225 176.851 176.870 -0.406 0.000 1.022 30 L CA -0.765 53.828 54.840 -0.411 0.000 0.812 30 L CB 1.237 42.730 42.059 -0.943 0.000 1.257 30 L HN 0.185 nan 8.230 nan 0.000 0.435 31 N N 0.505 118.853 118.700 -0.587 0.000 2.710 31 N HA 0.589 5.329 4.740 -0.000 0.000 0.257 31 N C -1.835 173.469 175.510 -0.345 0.000 1.327 31 N CA -0.314 52.469 53.050 -0.445 0.000 0.861 31 N CB 2.790 41.025 38.487 -0.420 0.000 1.532 31 N HN 0.235 nan 8.380 nan 0.000 0.499 32 V N 0.596 120.417 119.914 -0.154 0.000 2.577 32 V HA 0.659 4.779 4.120 -0.000 0.000 0.303 32 V C 0.923 176.984 176.094 -0.055 0.000 1.042 32 V CA -0.937 61.318 62.300 -0.076 0.000 0.872 32 V CB 1.435 33.249 31.823 -0.014 0.000 0.998 32 V HN 0.746 nan 8.190 nan 0.000 0.423 33 G N 2.013 110.786 108.800 -0.045 0.000 2.544 33 G HA2 0.311 4.271 3.960 -0.000 0.000 0.242 33 G HA3 0.311 4.271 3.960 -0.000 0.000 0.242 33 G C 1.165 176.059 174.900 -0.010 0.000 1.247 33 G CA 0.365 45.459 45.100 -0.011 0.000 0.840 33 G HN 1.043 nan 8.290 nan 0.000 0.578 34 S N -0.370 115.332 115.700 0.002 0.000 2.419 34 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 34 S C 2.095 176.690 174.600 -0.008 0.000 1.016 34 S CA 1.454 59.654 58.200 -0.001 0.000 0.974 34 S CB -0.267 62.937 63.200 0.006 0.000 0.786 34 S HN 0.903 nan 8.310 nan 0.000 0.492 35 S N 0.339 116.032 115.700 -0.012 0.000 2.575 35 S HA 0.306 4.776 4.470 -0.000 0.000 0.215 35 S C 0.332 174.918 174.600 -0.024 0.000 0.966 35 S CA -0.469 57.721 58.200 -0.017 0.000 0.911 35 S CB -0.338 62.851 63.200 -0.018 0.000 0.780 35 S HN 0.285 nan 8.310 nan 0.000 0.514 36 V N 2.831 122.728 119.914 -0.028 0.000 2.488 36 V HA 0.194 4.314 4.120 -0.000 0.000 0.277 36 V C 1.157 177.232 176.094 -0.033 0.000 1.046 36 V CA 0.060 62.338 62.300 -0.037 0.000 0.986 36 V CB 0.868 32.663 31.823 -0.046 0.000 0.989 36 V HN 0.422 nan 8.190 nan 0.000 0.475 37 T N 3.401 117.935 114.554 -0.033 0.000 3.031 37 T HA 0.076 4.426 4.350 -0.000 0.000 0.254 37 T C 0.587 175.266 174.700 -0.035 0.000 1.060 37 T CA 0.543 62.625 62.100 -0.029 0.000 1.135 37 T CB -0.030 68.823 68.868 -0.026 0.000 0.896 37 T HN 0.608 nan 8.240 nan 0.000 0.472 38 N N 2.433 121.107 118.700 -0.044 0.000 2.518 38 N HA 0.361 5.101 4.740 -0.000 0.000 0.254 38 N C -2.897 172.572 175.510 -0.069 0.000 0.979 38 N CA -1.689 51.330 53.050 -0.052 0.000 0.930 38 N CB 1.592 40.047 38.487 -0.054 0.000 1.152 38 N HN 0.160 nan 8.380 nan 0.000 0.505 39 P HA 0.317 nan 4.420 nan 0.000 0.276 39 P C -2.560 174.662 177.300 -0.130 0.000 1.244 39 P CA -1.202 61.850 63.100 -0.079 0.000 0.801 39 P CB 0.422 32.092 31.700 -0.049 0.000 1.006 40 P HA 0.140 nan 4.420 nan 0.000 0.277 40 P C -0.785 176.314 177.300 -0.335 0.000 1.271 40 P CA -0.202 62.691 63.100 -0.345 0.000 0.795 40 P CB 0.626 31.967 31.700 -0.597 0.000 1.101 41 V N 1.302 120.975 119.914 -0.400 0.000 2.378 41 V HA 0.299 4.419 4.120 -0.000 0.000 0.288 41 V C -0.260 175.586 176.094 -0.413 0.000 1.016 41 V CA -0.303 61.826 62.300 -0.286 0.000 0.840 41 V CB 0.319 32.030 31.823 -0.187 0.000 0.994 41 V HN 0.321 nan 8.190 nan 0.000 0.431 42 F N 3.317 123.155 119.950 -0.187 0.000 2.415 42 F HA 0.616 5.143 4.527 -0.000 0.000 0.348 42 F C 0.366 176.058 175.800 -0.180 0.000 1.119 42 F CA -0.341 57.525 58.000 -0.222 0.000 1.069 42 F CB 1.413 40.286 39.000 -0.212 0.000 1.124 42 F HN 0.486 nan 8.300 nan 0.000 0.472 43 E N 2.523 122.705 120.200 -0.029 0.000 2.278 43 E HA 0.484 4.834 4.350 -0.000 0.000 0.272 43 E C -1.782 174.766 176.600 -0.086 0.000 0.890 43 E CA -0.698 55.674 56.400 -0.046 0.000 0.770 43 E CB 1.950 31.622 29.700 -0.046 0.000 1.212 43 E HN 0.386 nan 8.360 nan 0.000 0.415 44 V N 5.807 125.672 119.914 -0.081 0.000 2.455 44 V HA 0.236 4.356 4.120 -0.000 0.000 0.273 44 V C 0.092 176.174 176.094 -0.021 0.000 1.045 44 V CA -0.112 62.135 62.300 -0.089 0.000 0.976 44 V CB 0.474 32.265 31.823 -0.054 0.000 0.993 44 V HN 0.603 nan 8.190 nan 0.000 0.475 45 L N 4.562 125.787 121.223 0.003 0.000 2.329 45 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 45 L C 0.094 176.989 176.870 0.041 0.000 1.014 45 L CA -0.452 54.410 54.840 0.037 0.000 0.814 45 L CB 1.968 44.074 42.059 0.077 0.000 1.257 45 L HN 0.605 nan 8.230 nan 0.000 0.424 46 E N 1.659 121.878 120.200 0.032 0.000 2.174 46 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 46 E C -1.072 175.541 176.600 0.022 0.000 0.992 46 E CA -0.203 56.214 56.400 0.028 0.000 0.803 46 E CB 1.524 31.237 29.700 0.021 0.000 1.090 46 E HN 0.537 nan 8.360 nan 0.000 0.396 47 T N 1.679 116.244 114.554 0.019 0.000 3.041 47 T HA 0.107 4.457 4.350 -0.000 0.000 0.321 47 T C 0.711 175.410 174.700 -0.002 0.000 1.184 47 T CA -0.084 62.023 62.100 0.012 0.000 1.050 47 T CB 1.168 70.049 68.868 0.022 0.000 1.159 47 T HN 0.434 nan 8.240 nan 0.000 0.469 48 S N 2.245 117.942 115.700 -0.007 0.000 2.507 48 S HA -0.043 4.426 4.470 -0.000 0.000 0.235 48 S C 1.158 175.741 174.600 -0.030 0.000 0.988 48 S CA 1.319 59.507 58.200 -0.020 0.000 0.944 48 S CB -0.239 62.952 63.200 -0.014 0.000 0.762 48 S HN 0.733 nan 8.310 nan 0.000 0.526 49 D N 1.763 122.160 120.400 -0.005 0.000 2.328 49 D HA 0.392 5.032 4.640 -0.000 0.000 0.226 49 D C 0.550 176.816 176.300 -0.057 0.000 1.066 49 D CA 0.144 54.156 54.000 0.020 0.000 0.861 49 D CB 0.002 40.869 40.800 0.113 0.000 0.912 49 D HN 0.569 nan 8.370 nan 0.000 0.521 50 A N 0.703 123.453 122.820 -0.115 0.000 2.477 50 A HA 0.282 4.602 4.320 -0.000 0.000 0.246 50 A C -1.250 176.031 177.584 -0.505 0.000 1.078 50 A CA -0.858 51.028 52.037 -0.252 0.000 0.770 50 A CB 0.389 19.312 19.000 -0.127 0.000 1.011 50 A HN 0.094 nan 8.150 nan 0.000 0.494 51 P HA -0.086 nan 4.420 nan 0.000 0.218 51 P C 0.251 177.188 177.300 -0.604 0.000 1.148 51 P CA 1.316 63.812 63.100 -1.007 0.000 0.822 51 P CB 0.375 31.181 31.700 -1.491 0.000 0.784 52 E N -0.715 119.254 120.200 -0.385 0.000 2.290 52 E HA 0.417 4.767 4.350 -0.000 0.000 0.274 52 E C 0.393 176.917 176.600 -0.126 0.000 0.889 52 E CA -0.138 56.131 56.400 -0.218 0.000 0.760 52 E CB 1.552 31.162 29.700 -0.151 0.000 1.206 52 E HN 0.145 nan 8.360 nan 0.000 0.419 53 G N 4.880 113.624 108.800 -0.093 0.000 2.566 53 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.280 53 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.280 53 G C 0.244 175.116 174.900 -0.047 0.000 1.225 53 G CA 0.706 45.777 45.100 -0.048 0.000 0.966 53 G HN 0.771 nan 8.290 nan 0.000 0.560 54 N N -0.569 118.123 118.700 -0.012 0.000 2.194 54 N HA 0.272 5.012 4.740 -0.000 0.000 0.231 54 N C -0.092 175.432 175.510 0.023 0.000 1.247 54 N CA 0.079 53.125 53.050 -0.007 0.000 0.884 54 N CB 0.745 39.230 38.487 -0.004 0.000 1.146 54 N HN 0.527 nan 8.380 nan 0.000 0.516 55 K N 0.783 121.216 120.400 0.055 0.000 2.259 55 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 55 K C -0.545 176.145 176.600 0.151 0.000 0.936 55 K CA -0.867 55.481 56.287 0.102 0.000 0.810 55 K CB 2.685 35.271 32.500 0.144 0.000 1.143 55 K HN 0.055 nan 8.250 nan 0.000 0.427 56 V N -0.863 119.130 119.914 0.131 0.000 3.040 56 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 56 V C -1.065 174.965 176.094 -0.107 0.000 1.115 56 V CA -1.248 61.148 62.300 0.161 0.000 0.998 56 V CB 2.050 34.061 31.823 0.314 0.000 1.042 56 V HN 0.576 nan 8.190 nan 0.000 0.433 57 L N 3.122 124.100 121.223 -0.408 0.000 2.275 57 L HA 0.905 5.245 4.340 -0.000 0.000 0.288 57 L C 0.303 177.059 176.870 -0.191 0.000 1.046 57 L CA -0.033 54.440 54.840 -0.613 0.000 0.805 57 L CB 0.806 42.062 42.059 -1.339 0.000 1.193 57 L HN 1.193 nan 8.230 nan 0.000 0.426 58 A N 5.015 127.739 122.820 -0.160 0.000 2.317 58 A HA 0.745 5.065 4.320 -0.000 0.000 0.327 58 A C -1.131 176.230 177.584 -0.372 0.000 1.178 58 A CA -0.539 51.345 52.037 -0.255 0.000 0.817 58 A CB 1.197 20.102 19.000 -0.159 0.000 1.189 58 A HN 0.506 nan 8.150 nan 0.000 0.489 59 V N 2.928 122.515 119.914 -0.545 0.000 2.325 59 V HA 0.319 4.439 4.120 -0.000 0.000 0.280 59 V C 0.021 175.740 176.094 -0.626 0.000 1.016 59 V CA -0.355 61.503 62.300 -0.737 0.000 0.818 59 V CB 1.170 32.305 31.823 -1.147 0.000 1.019 59 V HN 0.891 nan 8.190 nan 0.000 0.434 60 T N 4.660 118.897 114.554 -0.528 0.000 2.728 60 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 60 T C 0.026 174.507 174.700 -0.365 0.000 0.940 60 T CA -0.168 61.705 62.100 -0.378 0.000 1.013 60 T CB 1.244 69.945 68.868 -0.280 0.000 0.912 60 T HN 0.327 nan 8.240 nan 0.000 0.484 61 V N 5.146 124.894 119.914 -0.278 0.000 2.364 61 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 61 V C 0.759 176.762 176.094 -0.151 0.000 1.036 61 V CA -0.628 61.542 62.300 -0.217 0.000 0.880 61 V CB 1.070 32.809 31.823 -0.140 0.000 0.991 61 V HN 0.812 nan 8.190 nan 0.000 0.460 62 N N 3.606 122.220 118.700 -0.143 0.000 2.205 62 N HA 0.331 5.071 4.740 -0.000 0.000 0.201 62 N C 0.464 175.927 175.510 -0.078 0.000 1.128 62 N CA 0.626 53.614 53.050 -0.104 0.000 0.867 62 N CB 1.729 40.153 38.487 -0.106 0.000 0.996 62 N HN 0.863 nan 8.380 nan 0.000 0.503 63 G N -0.272 108.482 108.800 -0.077 0.000 2.328 63 G HA2 0.344 4.304 3.960 -0.000 0.000 0.299 63 G HA3 0.344 4.304 3.960 -0.000 0.000 0.299 63 G C -1.492 173.371 174.900 -0.061 0.000 1.435 63 G CA -0.365 44.700 45.100 -0.058 0.000 0.865 63 G HN 0.051 nan 8.290 nan 0.000 0.601 64 V N -2.003 117.881 119.914 -0.050 0.000 3.158 64 V HA 1.082 5.202 4.120 -0.000 0.000 0.311 64 V C 0.688 176.751 176.094 -0.052 0.000 1.181 64 V CA 0.279 62.546 62.300 -0.055 0.000 1.054 64 V CB 1.313 33.106 31.823 -0.050 0.000 1.085 64 V HN 2.003 nan 8.190 nan 0.000 0.446 65 G N -0.092 108.672 108.800 -0.061 0.000 3.175 65 G HA2 0.357 4.317 3.960 -0.000 0.000 0.153 65 G HA3 0.357 4.317 3.960 -0.000 0.000 0.153 65 G C -0.105 174.764 174.900 -0.052 0.000 1.216 65 G CA -0.190 44.880 45.100 -0.050 0.000 0.943 65 G HN 0.685 nan 8.290 nan 0.000 0.611 66 N N 0.787 119.458 118.700 -0.048 0.000 2.203 66 N HA 0.141 4.881 4.740 -0.000 0.000 0.207 66 N C -0.306 175.167 175.510 -0.060 0.000 1.130 66 N CA 0.031 53.054 53.050 -0.045 0.000 0.861 66 N CB 0.682 39.150 38.487 -0.031 0.000 1.005 66 N HN 0.378 nan 8.380 nan 0.000 0.507 67 N N 0.142 118.790 118.700 -0.086 0.000 2.367 67 N HA 0.195 4.935 4.740 -0.000 0.000 0.278 67 N C -2.307 173.081 175.510 -0.203 0.000 1.117 67 N CA -1.245 51.736 53.050 -0.115 0.000 0.867 67 N CB 2.486 40.930 38.487 -0.070 0.000 1.649 67 N HN -0.294 nan 8.380 nan 0.000 0.479 68 P HA -0.168 nan 4.420 nan 0.000 0.217 68 P C 1.080 178.156 177.300 -0.374 0.000 1.151 68 P CA 1.331 64.083 63.100 -0.581 0.000 0.849 68 P CB 0.015 31.378 31.700 -0.561 0.000 0.787 69 Y N 0.929 120.910 120.300 -0.531 0.000 2.616 69 Y HA -0.070 4.480 4.550 0.000 0.000 0.296 69 Y C 1.462 177.335 175.900 -0.045 0.000 1.154 69 Y CA 0.882 58.692 58.100 -0.484 0.000 1.325 69 Y CB -0.748 37.364 38.460 -0.581 0.000 1.007 69 Y HN -0.125 nan 8.280 nan 0.000 0.542 70 D N 0.598 120.960 120.400 -0.063 0.000 2.350 70 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 70 D C -0.001 176.257 176.300 -0.071 0.000 0.968 70 D CA 1.075 55.042 54.000 -0.055 0.000 0.894 70 D CB 0.154 40.924 40.800 -0.050 0.000 0.909 70 D HN 0.318 nan 8.370 nan 0.000 0.520 71 I N 1.529 122.076 120.570 -0.038 0.000 2.439 71 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 71 I C -0.340 175.919 176.117 0.237 0.000 1.023 71 I CA -0.701 60.624 61.300 0.043 0.000 1.100 71 I CB 1.601 39.618 38.000 0.029 0.000 1.238 71 I HN -0.047 nan 8.210 nan 0.000 0.445 72 H N 4.420 123.607 119.070 0.196 0.000 2.980 72 H HA 0.862 5.418 4.556 0.000 0.000 0.367 72 H C -1.845 173.731 175.328 0.414 0.000 1.206 72 H CA -1.244 54.978 56.048 0.289 0.000 1.126 72 H CB 2.290 31.994 29.762 -0.098 0.000 1.838 72 H HN 0.547 nan 8.280 nan 0.000 0.552 73 A N 1.944 125.215 122.820 0.752 0.000 2.335 73 A HA 0.521 4.841 4.320 -0.000 0.000 0.304 73 A C -0.857 177.209 177.584 0.804 0.000 1.118 73 A CA -0.680 51.755 52.037 0.663 0.000 0.757 73 A CB 1.266 20.665 19.000 0.665 0.000 1.188 73 A HN 0.681 nan 8.150 nan 0.000 0.460 74 T N 2.219 117.206 114.554 0.721 0.000 2.809 74 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 74 T C 0.189 175.016 174.700 0.212 0.000 0.992 74 T CA 0.010 62.393 62.100 0.471 0.000 0.957 74 T CB 1.370 70.459 68.868 0.368 0.000 0.942 74 T HN 1.113 nan 8.240 nan 0.000 0.439 75 A N 4.079 126.744 122.820 -0.258 0.000 2.454 75 A HA 0.716 5.036 4.320 -0.000 0.000 0.260 75 A C -0.322 177.072 177.584 -0.317 0.000 1.106 75 A CA -0.242 51.318 52.037 -0.795 0.000 0.780 75 A CB -0.120 18.266 19.000 -1.023 0.000 1.044 75 A HN 0.875 nan 8.150 nan 0.000 0.498 76 L N 5.231 126.293 121.223 -0.268 0.000 2.676 76 L HA 0.451 4.791 4.340 -0.000 0.000 0.262 76 L C -2.646 174.165 176.870 -0.099 0.000 0.932 76 L CA -1.574 53.197 54.840 -0.116 0.000 0.932 76 L CB 3.022 45.072 42.059 -0.016 0.000 1.355 76 L HN 0.568 nan 8.230 nan 0.000 0.421 77 P HA 0.283 nan 4.420 nan 0.000 0.281 77 P C -1.324 175.910 177.300 -0.111 0.000 1.249 77 P CA -0.411 62.645 63.100 -0.074 0.000 0.810 77 P CB 2.166 33.839 31.700 -0.045 0.000 1.008 78 V N 3.061 122.918 119.914 -0.096 0.000 2.326 78 V HA 0.230 4.350 4.120 -0.000 0.000 0.281 78 V C 0.034 176.069 176.094 -0.098 0.000 1.015 78 V CA -0.652 61.581 62.300 -0.112 0.000 0.823 78 V CB 0.684 32.442 31.823 -0.109 0.000 1.009 78 V HN 0.486 nan 8.190 nan 0.000 0.436 79 N N 4.244 122.888 118.700 -0.094 0.000 2.408 79 N HA 0.524 5.264 4.740 -0.000 0.000 0.257 79 N C -0.273 175.185 175.510 -0.087 0.000 1.064 79 N CA 0.035 53.045 53.050 -0.065 0.000 0.952 79 N CB 2.080 40.544 38.487 -0.038 0.000 1.093 79 N HN 0.636 nan 8.380 nan 0.000 0.490 80 V N 0.371 120.241 119.914 -0.073 0.000 3.167 80 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 80 V C -0.284 175.846 176.094 0.059 0.000 1.207 80 V CA -1.147 61.116 62.300 -0.061 0.000 1.059 80 V CB 2.456 34.133 31.823 -0.244 0.000 1.079 80 V HN 0.400 nan 8.190 nan 0.000 0.446 81 R N 0.976 121.575 120.500 0.165 0.000 2.599 81 R HA 0.590 4.930 4.340 -0.000 0.000 0.295 81 R C -2.852 173.497 176.300 0.081 0.000 0.963 81 R CA -1.960 54.197 56.100 0.096 0.000 0.883 81 R CB 2.379 32.725 30.300 0.076 0.000 1.171 81 R HN 0.554 nan 8.270 nan 0.000 0.450 82 P HA -0.021 nan 4.420 nan 0.000 0.265 82 P C 0.528 177.835 177.300 0.012 0.000 1.193 82 P CA 0.967 64.081 63.100 0.023 0.000 0.765 82 P CB 0.640 32.354 31.700 0.023 0.000 0.823 83 G N 0.923 109.726 108.800 0.004 0.000 2.179 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 83 G C 0.142 175.009 174.900 -0.055 0.000 0.977 83 G CA -0.039 45.053 45.100 -0.014 0.000 0.641 83 G HN 0.526 nan 8.290 nan 0.000 0.533 84 V N 1.438 121.307 119.914 -0.074 0.000 2.607 84 V HA 0.565 4.685 4.120 -0.000 0.000 0.289 84 V C 0.806 176.702 176.094 -0.329 0.000 1.053 84 V CA 0.252 62.404 62.300 -0.246 0.000 0.996 84 V CB 1.641 33.242 31.823 -0.370 0.000 0.995 84 V HN 0.266 nan 8.190 nan 0.000 0.476 85 T N 4.802 119.106 114.554 -0.416 0.000 2.744 85 T HA 0.542 4.891 4.350 -0.000 0.000 0.291 85 T C -0.769 173.543 174.700 -0.647 0.000 0.957 85 T CA 0.049 61.913 62.100 -0.394 0.000 1.002 85 T CB 0.156 68.888 68.868 -0.227 0.000 0.919 85 T HN 0.427 nan 8.240 nan 0.000 0.468 86 Y N 0.989 120.915 120.300 -0.623 0.000 2.457 86 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 86 Y C 1.059 176.666 175.900 -0.489 0.000 1.119 86 Y CA -0.947 56.771 58.100 -0.636 0.000 1.143 86 Y CB 1.558 39.441 38.460 -0.963 0.000 1.230 86 Y HN 0.437 nan 8.280 nan 0.000 0.469 87 T N 2.312 116.799 114.554 -0.111 0.000 2.767 87 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 87 T C -1.452 173.260 174.700 0.020 0.000 0.973 87 T CA -0.530 61.539 62.100 -0.051 0.000 0.996 87 T CB 0.123 68.966 68.868 -0.042 0.000 0.927 87 T HN 0.495 nan 8.240 nan 0.000 0.456 88 Y N 2.596 122.767 120.300 -0.215 0.000 2.331 88 Y HA 0.518 5.069 4.550 0.000 0.000 0.338 88 Y C -0.282 175.477 175.900 -0.236 0.000 0.992 88 Y CA -0.442 57.489 58.100 -0.281 0.000 1.121 88 Y CB 1.006 39.009 38.460 -0.763 0.000 1.184 88 Y HN 0.564 nan 8.280 nan 0.000 0.469 89 T N 7.804 122.262 114.554 -0.159 0.000 2.886 89 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 89 T C -1.411 173.168 174.700 -0.201 0.000 1.012 89 T CA -0.602 61.438 62.100 -0.100 0.000 0.982 89 T CB 1.531 70.350 68.868 -0.082 0.000 1.018 89 T HN 0.690 nan 8.240 nan 0.000 0.451 90 I N 1.138 121.646 120.570 -0.102 0.000 3.006 90 I HA 0.607 4.777 4.170 -0.000 0.000 0.306 90 I C -1.809 174.317 176.117 0.015 0.000 1.250 90 I CA -1.125 60.191 61.300 0.025 0.000 0.996 90 I CB 2.192 40.237 38.000 0.074 0.000 1.261 90 I HN 0.667 nan 8.210 nan 0.000 0.442 91 W N 5.234 126.692 121.300 0.262 0.000 2.520 91 W HA 0.798 5.458 4.660 0.000 0.000 0.323 91 W C -0.326 176.616 176.519 0.705 0.000 1.062 91 W CA -0.297 57.299 57.345 0.418 0.000 1.215 91 W CB 1.906 31.485 29.460 0.198 0.000 1.340 91 W HN 0.533 nan 8.180 nan 0.000 0.516 92 A N 3.510 126.963 122.820 1.055 0.000 2.520 92 A HA 0.947 5.267 4.320 -0.000 0.000 0.298 92 A C -0.864 177.052 177.584 0.554 0.000 1.051 92 A CA -1.039 51.498 52.037 0.834 0.000 0.690 92 A CB 1.730 21.139 19.000 0.682 0.000 1.281 92 A HN 0.784 nan 8.150 nan 0.000 0.402 93 R N 0.361 120.917 120.500 0.093 0.000 2.810 93 R HA 0.932 5.272 4.340 -0.000 0.000 0.266 93 R C -0.709 175.616 176.300 0.041 0.000 1.061 93 R CA -0.344 55.713 56.100 -0.071 0.000 0.943 93 R CB 1.478 31.456 30.300 -0.537 0.000 1.237 93 R HN 1.641 nan 8.270 nan 0.000 0.459 94 A N 0.233 123.082 122.820 0.048 0.000 2.515 94 A HA 0.404 4.724 4.320 -0.000 0.000 0.296 94 A C 0.051 177.700 177.584 0.108 0.000 1.094 94 A CA -0.589 51.494 52.037 0.076 0.000 0.718 94 A CB 1.885 20.902 19.000 0.029 0.000 1.307 94 A HN 0.896 nan 8.150 nan 0.000 0.408 95 E N 0.261 120.536 120.200 0.124 0.000 2.110 95 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 95 E C 0.259 176.886 176.600 0.044 0.000 0.988 95 E CA 1.738 58.211 56.400 0.122 0.000 0.804 95 E CB 0.129 29.882 29.700 0.088 0.000 0.745 95 E HN 0.520 nan 8.360 nan 0.000 0.458 96 Q N 0.581 120.393 119.800 0.021 0.000 2.394 96 Q HA 0.228 4.568 4.340 -0.000 0.000 0.273 96 Q C -1.092 174.915 176.000 0.012 0.000 1.089 96 Q CA -0.805 55.005 55.803 0.011 0.000 0.812 96 Q CB 1.693 30.433 28.738 0.002 0.000 1.353 96 Q HN 0.080 nan 8.270 nan 0.000 0.438 97 D N -0.087 120.321 120.400 0.013 0.000 2.400 97 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 97 D C 1.068 177.372 176.300 0.007 0.000 1.157 97 D CA 1.697 55.707 54.000 0.017 0.000 0.889 97 D CB 0.618 41.429 40.800 0.018 0.000 1.199 97 D HN 0.810 nan 8.370 nan 0.000 0.436 98 G N -0.150 108.652 108.800 0.003 0.000 2.184 98 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.206 98 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.206 98 G C 0.394 175.277 174.900 -0.030 0.000 0.995 98 G CA 0.174 45.266 45.100 -0.013 0.000 0.651 98 G HN 0.790 nan 8.290 nan 0.000 0.511 99 A N -0.476 122.331 122.820 -0.022 0.000 2.366 99 A HA 0.771 5.091 4.320 -0.000 0.000 0.249 99 A C 0.232 177.757 177.584 -0.098 0.000 1.084 99 A CA 0.464 52.481 52.037 -0.032 0.000 0.794 99 A CB 1.167 20.166 19.000 -0.001 0.000 1.034 99 A HN 1.236 nan 8.150 nan 0.000 0.491 100 V N 1.452 121.269 119.914 -0.162 0.000 2.686 100 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 100 V C -0.694 175.147 176.094 -0.422 0.000 1.065 100 V CA -0.409 61.651 62.300 -0.400 0.000 0.894 100 V CB 1.654 33.058 31.823 -0.699 0.000 1.004 100 V HN 0.730 nan 8.190 nan 0.000 0.424 101 V N 2.613 122.210 119.914 -0.527 0.000 2.888 101 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 101 V C -0.349 175.314 176.094 -0.718 0.000 1.114 101 V CA -0.429 61.515 62.300 -0.594 0.000 0.940 101 V CB 2.684 34.020 31.823 -0.811 0.000 1.021 101 V HN 0.858 nan 8.190 nan 0.000 0.426 102 S N 3.672 119.048 115.700 -0.540 0.000 2.451 102 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 102 S C -0.979 173.221 174.600 -0.666 0.000 1.116 102 S CA -0.293 57.600 58.200 -0.512 0.000 1.093 102 S CB 0.766 63.811 63.200 -0.258 0.000 1.017 102 S HN 0.442 nan 8.310 nan 0.000 0.482 103 F N 2.255 122.072 119.950 -0.222 0.000 2.388 103 F HA 0.520 5.047 4.527 -0.000 0.000 0.358 103 F C 0.989 176.646 175.800 -0.238 0.000 1.122 103 F CA -0.570 57.358 58.000 -0.120 0.000 1.056 103 F CB 1.516 40.528 39.000 0.020 0.000 1.155 103 F HN 0.502 nan 8.300 nan 0.000 0.461 104 T N 0.102 114.648 114.554 -0.014 0.000 2.906 104 T HA 0.883 5.233 4.350 -0.000 0.000 0.295 104 T C -1.303 173.426 174.700 0.048 0.000 1.075 104 T CA -0.818 61.222 62.100 -0.100 0.000 1.005 104 T CB 1.839 70.592 68.868 -0.191 0.000 1.136 104 T HN 0.271 nan 8.240 nan 0.000 0.498 105 V N 0.885 120.790 119.914 -0.016 0.000 2.760 105 V HA 0.924 5.044 4.120 -0.000 0.000 0.309 105 V C 0.525 176.566 176.094 -0.088 0.000 1.077 105 V CA 0.056 62.311 62.300 -0.074 0.000 0.910 105 V CB 1.497 33.089 31.823 -0.384 0.000 1.008 105 V HN 1.516 nan 8.190 nan 0.000 0.424 106 G N 3.340 112.115 108.800 -0.042 0.000 2.489 106 G HA2 0.523 4.483 3.960 -0.000 0.000 0.305 106 G HA3 0.523 4.483 3.960 -0.000 0.000 0.305 106 G C -1.622 173.233 174.900 -0.075 0.000 1.311 106 G CA -0.481 44.488 45.100 -0.218 0.000 0.813 106 G HN 0.839 nan 8.290 nan 0.000 0.480 107 N N -1.382 117.197 118.700 -0.201 0.000 2.592 107 N HA 0.317 5.057 4.740 -0.000 0.000 0.292 107 N C 0.945 176.365 175.510 -0.151 0.000 1.260 107 N CA -0.611 52.391 53.050 -0.080 0.000 0.910 107 N CB 1.274 39.734 38.487 -0.043 0.000 1.257 107 N HN 0.625 nan 8.380 nan 0.000 0.569 108 Q N -0.793 118.927 119.800 -0.133 0.000 2.439 108 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 108 Q C 0.163 175.918 176.000 -0.409 0.000 0.978 108 Q CA 1.143 56.817 55.803 -0.215 0.000 0.897 108 Q CB -0.107 28.560 28.738 -0.117 0.000 0.956 108 Q HN 0.656 nan 8.270 nan 0.000 0.483 109 S N -0.225 115.274 115.700 -0.335 0.000 2.575 109 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 109 S C -0.508 173.898 174.600 -0.323 0.000 0.966 109 S CA -0.057 57.952 58.200 -0.319 0.000 0.911 109 S CB 0.131 63.240 63.200 -0.150 0.000 0.780 109 S HN 0.494 nan 8.310 nan 0.000 0.514 110 H N 0.582 119.572 119.070 -0.134 0.000 2.992 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.266 110 H C -0.803 174.417 175.328 -0.180 0.000 1.200 110 H CA 0.763 56.708 56.048 -0.170 0.000 1.135 110 H CB -2.218 27.426 29.762 -0.196 0.000 1.282 110 H HN 0.414 nan 8.280 nan 0.000 0.351 111 D N 2.141 122.456 120.400 -0.142 0.000 2.308 111 D HA 0.184 4.824 4.640 -0.000 0.000 0.251 111 D C 0.496 176.588 176.300 -0.347 0.000 1.127 111 D CA 0.127 54.004 54.000 -0.206 0.000 0.876 111 D CB 1.016 41.690 40.800 -0.209 0.000 1.176 111 D HN 0.136 nan 8.370 nan 0.000 0.446 112 D N 1.037 121.261 120.400 -0.293 0.000 2.217 112 D HA 0.134 4.774 4.640 -0.000 0.000 0.248 112 D C 0.567 176.650 176.300 -0.363 0.000 1.008 112 D CA -0.392 53.402 54.000 -0.343 0.000 0.914 112 D CB 0.898 41.583 40.800 -0.192 0.000 1.182 112 D HN 0.341 nan 8.370 nan 0.000 0.451 113 Y N -0.025 120.254 120.300 -0.035 0.000 2.510 113 Y HA 0.395 4.945 4.550 -0.000 0.000 0.273 113 Y C 1.402 177.365 175.900 0.106 0.000 1.119 113 Y CA -0.064 58.073 58.100 0.062 0.000 1.286 113 Y CB 0.703 39.255 38.460 0.153 0.000 1.061 113 Y HN 0.424 nan 8.280 nan 0.000 0.542 114 G N 0.149 109.019 108.800 0.117 0.000 2.579 114 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 114 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 114 G C -1.611 173.060 174.900 -0.382 0.000 1.484 114 G CA -1.206 43.904 45.100 0.017 0.000 0.813 114 G HN 0.076 nan 8.290 nan 0.000 0.515 115 R N -0.416 119.639 120.500 -0.741 0.000 2.712 115 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 115 R C -2.052 173.779 176.300 -0.783 0.000 1.032 115 R CA -1.065 54.531 56.100 -0.840 0.000 0.874 115 R CB 0.997 31.068 30.300 -0.382 0.000 1.256 115 R HN 0.491 nan 8.270 nan 0.000 0.468 116 L N 2.174 123.088 121.223 -0.514 0.000 2.353 116 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 116 L C -0.757 176.072 176.870 -0.069 0.000 1.003 116 L CA -0.981 53.756 54.840 -0.171 0.000 0.862 116 L CB 1.274 43.357 42.059 0.040 0.000 1.221 116 L HN 0.657 nan 8.230 nan 0.000 0.430 117 H N 3.890 122.865 119.070 -0.159 0.000 2.580 117 H HA 0.126 4.683 4.556 0.000 0.000 0.322 117 H C -0.038 175.203 175.328 -0.146 0.000 1.082 117 H CA 0.064 56.027 56.048 -0.142 0.000 1.383 117 H CB 0.696 30.394 29.762 -0.106 0.000 1.450 117 H HN 0.555 nan 8.280 nan 0.000 0.505 118 E N 2.810 122.654 120.200 -0.592 0.000 2.228 118 E HA -0.278 4.072 4.350 -0.000 0.000 0.213 118 E C -0.537 175.827 176.600 -0.394 0.000 1.282 118 E CA 0.020 56.013 56.400 -0.679 0.000 0.707 118 E CB -0.517 28.709 29.700 -0.790 0.000 1.150 118 E HN 0.650 nan 8.360 nan 0.000 0.362 119 Q N 1.018 120.633 119.800 -0.310 0.000 2.337 119 Q HA 0.069 4.409 4.340 -0.000 0.000 0.270 119 Q C 0.507 176.401 176.000 -0.177 0.000 1.002 119 Q CA 0.501 56.211 55.803 -0.155 0.000 0.888 119 Q CB 0.620 29.279 28.738 -0.132 0.000 1.222 119 Q HN 0.283 nan 8.270 nan 0.000 0.400 120 Q N 2.317 122.098 119.800 -0.032 0.000 2.294 120 Q HA 0.311 4.651 4.340 -0.000 0.000 0.257 120 Q C -0.210 175.851 176.000 0.103 0.000 0.955 120 Q CA -0.299 55.500 55.803 -0.007 0.000 0.936 120 Q CB 1.009 29.758 28.738 0.017 0.000 1.188 120 Q HN 0.391 nan 8.270 nan 0.000 0.420 121 I N 2.666 123.269 120.570 0.055 0.000 2.377 121 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 121 I C 0.936 177.124 176.117 0.118 0.000 0.987 121 I CA -0.377 61.006 61.300 0.137 0.000 1.185 121 I CB 1.151 39.197 38.000 0.077 0.000 1.341 121 I HN 0.557 nan 8.210 nan 0.000 0.455 122 T N 0.370 115.019 114.554 0.158 0.000 2.922 122 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 122 T C 1.209 175.947 174.700 0.063 0.000 1.005 122 T CA 0.017 62.175 62.100 0.097 0.000 0.982 122 T CB 1.254 70.183 68.868 0.102 0.000 1.158 122 T HN 0.677 nan 8.240 nan 0.000 0.566 123 T N -1.667 112.906 114.554 0.032 0.000 3.051 123 T HA 0.067 4.417 4.350 -0.000 0.000 0.269 123 T C 0.348 175.018 174.700 -0.051 0.000 1.127 123 T CA 0.386 62.480 62.100 -0.011 0.000 1.107 123 T CB -0.318 68.548 68.868 -0.003 0.000 0.898 123 T HN 0.613 nan 8.240 nan 0.000 0.517 124 E N 0.710 120.918 120.200 0.013 0.000 2.191 124 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 124 E C -0.827 175.851 176.600 0.130 0.000 0.972 124 E CA -0.901 55.532 56.400 0.055 0.000 0.804 124 E CB 0.809 30.578 29.700 0.115 0.000 1.110 124 E HN 0.515 nan 8.360 nan 0.000 0.394 125 W N 2.156 123.587 121.300 0.219 0.000 2.435 125 W HA -0.048 4.612 4.660 -0.000 0.000 0.337 125 W C 0.817 177.574 176.519 0.396 0.000 1.300 125 W CA 0.445 58.005 57.345 0.357 0.000 1.298 125 W CB 0.270 29.923 29.460 0.320 0.000 1.217 125 W HN 0.192 nan 8.180 nan 0.000 0.565 126 Q N 5.131 125.308 119.800 0.628 0.000 2.421 126 Q HA 0.389 4.729 4.340 -0.000 0.000 0.280 126 Q C -2.415 173.385 176.000 -0.334 0.000 1.085 126 Q CA -2.304 53.567 55.803 0.113 0.000 0.807 126 Q CB 2.848 31.492 28.738 -0.156 0.000 1.405 126 Q HN 0.103 nan 8.270 nan 0.000 0.419 127 P HA 0.330 nan 4.420 nan 0.000 0.288 127 P C -1.268 175.476 177.300 -0.926 0.000 1.267 127 P CA -0.284 62.116 63.100 -1.168 0.000 0.815 127 P CB 0.573 31.537 31.700 -1.228 0.000 0.989 128 F N 0.757 120.493 119.950 -0.358 0.000 2.477 128 F HA 0.429 4.956 4.527 -0.000 0.000 0.335 128 F C 0.567 176.324 175.800 -0.073 0.000 1.130 128 F CA -0.062 57.817 58.000 -0.201 0.000 0.948 128 F CB 1.988 40.772 39.000 -0.359 0.000 1.154 128 F HN 0.093 nan 8.300 nan 0.000 0.439 129 T N 4.327 118.965 114.554 0.141 0.000 2.900 129 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 129 T C -1.112 173.786 174.700 0.330 0.000 1.044 129 T CA -0.683 61.522 62.100 0.175 0.000 0.995 129 T CB 1.796 70.680 68.868 0.026 0.000 1.072 129 T HN 0.429 nan 8.240 nan 0.000 0.473 130 F N -1.015 119.026 119.950 0.152 0.000 2.741 130 F HA 0.772 5.299 4.527 0.000 0.000 0.313 130 F C -1.073 174.843 175.800 0.193 0.000 1.153 130 F CA -1.312 56.763 58.000 0.125 0.000 0.931 130 F CB 1.206 40.253 39.000 0.079 0.000 1.335 130 F HN 0.381 nan 8.300 nan 0.000 0.460 131 E N 1.113 121.523 120.200 0.350 0.000 2.202 131 E HA 0.625 4.975 4.350 -0.000 0.000 0.272 131 E C -1.574 175.294 176.600 0.446 0.000 0.951 131 E CA -0.919 55.609 56.400 0.213 0.000 0.813 131 E CB 2.650 32.408 29.700 0.097 0.000 1.151 131 E HN 0.553 nan 8.360 nan 0.000 0.398 132 F N -1.735 118.345 119.950 0.217 0.000 2.626 132 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 132 F C -0.874 175.031 175.800 0.176 0.000 1.088 132 F CA -0.867 57.286 58.000 0.254 0.000 0.949 132 F CB 1.557 40.774 39.000 0.362 0.000 1.322 132 F HN 0.093 nan 8.300 nan 0.000 0.461 133 T N 1.829 116.543 114.554 0.268 0.000 2.841 133 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 133 T C -0.843 173.923 174.700 0.111 0.000 1.000 133 T CA -0.664 61.492 62.100 0.093 0.000 0.977 133 T CB 1.851 70.758 68.868 0.065 0.000 0.979 133 T HN 0.592 nan 8.240 nan 0.000 0.446 134 V N 3.973 123.868 119.914 -0.032 0.000 2.381 134 V HA 0.127 4.247 4.120 -0.000 0.000 0.257 134 V C 1.406 177.469 176.094 -0.052 0.000 1.057 134 V CA 0.066 62.195 62.300 -0.285 0.000 1.013 134 V CB 0.236 31.928 31.823 -0.219 0.000 1.069 134 V HN 1.126 nan 8.190 nan 0.000 0.484 135 S N 1.671 117.426 115.700 0.093 0.000 2.575 135 S HA 0.117 4.587 4.470 -0.000 0.000 0.215 135 S C 0.313 175.008 174.600 0.159 0.000 0.966 135 S CA -0.028 58.272 58.200 0.166 0.000 0.911 135 S CB -0.151 63.203 63.200 0.256 0.000 0.780 135 S HN 0.856 nan 8.310 nan 0.000 0.514 136 D N 0.278 120.781 120.400 0.172 0.000 2.904 136 D HA 0.163 4.803 4.640 -0.000 0.000 0.290 136 D C 0.386 176.744 176.300 0.097 0.000 1.180 136 D CA -0.599 53.484 54.000 0.140 0.000 1.065 136 D CB -0.021 40.883 40.800 0.174 0.000 1.386 136 D HN 0.019 nan 8.370 nan 0.000 0.599 137 Q N -0.487 119.362 119.800 0.082 0.000 2.222 137 Q HA 0.150 4.490 4.340 -0.000 0.000 0.206 137 Q C -0.560 175.473 176.000 0.055 0.000 0.877 137 Q CA 0.062 55.898 55.803 0.055 0.000 0.958 137 Q CB -0.060 28.703 28.738 0.042 0.000 1.075 137 Q HN 0.377 nan 8.270 nan 0.000 0.483 138 E N 1.669 121.917 120.200 0.080 0.000 2.366 138 E HA 0.111 4.461 4.350 -0.000 0.000 0.266 138 E C 0.649 177.273 176.600 0.039 0.000 1.051 138 E CA 0.496 56.940 56.400 0.073 0.000 0.884 138 E CB 1.423 31.205 29.700 0.138 0.000 1.006 138 E HN 0.358 nan 8.360 nan 0.000 0.417 139 T N -2.543 112.027 114.554 0.027 0.000 2.959 139 T HA 0.204 4.554 4.350 -0.000 0.000 0.254 139 T C 0.511 175.211 174.700 -0.001 0.000 1.003 139 T CA -0.190 61.917 62.100 0.012 0.000 0.950 139 T CB 0.392 69.268 68.868 0.013 0.000 1.090 139 T HN 0.118 nan 8.240 nan 0.000 0.503 140 V N 3.686 123.604 119.914 0.007 0.000 2.409 140 V HA 0.610 4.730 4.120 -0.000 0.000 0.290 140 V C -0.149 175.953 176.094 0.013 0.000 1.017 140 V CA -1.261 61.037 62.300 -0.003 0.000 0.841 140 V CB 1.123 32.944 31.823 -0.004 0.000 1.003 140 V HN 0.590 nan 8.190 nan 0.000 0.426 141 I N 3.007 123.582 120.570 0.008 0.000 3.654 141 I HA 0.892 5.062 4.170 -0.000 0.000 0.278 141 I C -0.290 175.833 176.117 0.011 0.000 1.193 141 I CA -1.302 60.027 61.300 0.048 0.000 1.087 141 I CB 2.244 40.326 38.000 0.136 0.000 1.372 141 I HN 0.658 nan 8.210 nan 0.000 0.507 142 R N 0.966 121.482 120.500 0.026 0.000 2.799 142 R HA 0.836 5.176 4.340 -0.000 0.000 0.270 142 R C -1.688 174.628 176.300 0.027 0.000 1.010 142 R CA -0.963 55.144 56.100 0.011 0.000 0.916 142 R CB 1.901 32.224 30.300 0.038 0.000 1.228 142 R HN 0.801 nan 8.270 nan 0.000 0.469 143 A N 1.655 124.501 122.820 0.043 0.000 2.943 143 A HA 0.449 4.769 4.320 -0.000 0.000 0.327 143 A C -2.631 175.085 177.584 0.220 0.000 1.141 143 A CA -1.684 50.432 52.037 0.132 0.000 0.773 143 A CB 0.798 19.896 19.000 0.163 0.000 1.143 143 A HN 0.467 nan 8.150 nan 0.000 0.463 144 P HA 0.312 nan 4.420 nan 0.000 0.276 144 P C -0.553 176.908 177.300 0.268 0.000 1.243 144 P CA 0.305 63.592 63.100 0.311 0.000 0.768 144 P CB 0.630 32.550 31.700 0.367 0.000 0.856 145 I N 3.852 124.633 120.570 0.352 0.000 2.330 145 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 145 I C 0.556 176.681 176.117 0.013 0.000 1.001 145 I CA -0.593 60.760 61.300 0.089 0.000 1.193 145 I CB 0.623 38.702 38.000 0.133 0.000 1.345 145 I HN 0.332 nan 8.210 nan 0.000 0.461 146 H N 5.915 124.811 119.070 -0.291 0.000 2.517 146 H HA 0.283 4.839 4.556 -0.000 0.000 0.317 146 H C -0.424 174.695 175.328 -0.348 0.000 1.080 146 H CA -0.532 55.413 56.048 -0.173 0.000 1.301 146 H CB 1.406 31.142 29.762 -0.043 0.000 1.425 146 H HN 0.569 nan 8.280 nan 0.000 0.471 147 F N 0.337 120.379 119.950 0.153 0.000 2.706 147 F HA 0.197 4.724 4.527 0.000 0.000 0.313 147 F C 2.076 177.877 175.800 0.002 0.000 1.096 147 F CA -0.326 57.740 58.000 0.110 0.000 1.219 147 F CB 0.815 39.831 39.000 0.026 0.000 1.051 147 F HN 0.651 nan 8.300 nan 0.000 0.568 148 G N 0.579 109.329 108.800 -0.083 0.000 3.375 148 G HA2 0.100 4.060 3.960 -0.000 0.000 0.247 148 G HA3 0.100 4.060 3.960 -0.000 0.000 0.247 148 G C -0.297 174.408 174.900 -0.325 0.000 1.343 148 G CA 0.047 45.029 45.100 -0.197 0.000 1.368 148 G HN 0.110 nan 8.290 nan 0.000 0.549 149 F N -0.323 119.632 119.950 0.008 0.000 2.404 149 F HA 0.469 4.996 4.527 -0.000 0.000 0.339 149 F C 1.490 177.278 175.800 -0.020 0.000 1.105 149 F CA -0.586 57.404 58.000 -0.016 0.000 1.087 149 F CB 1.866 40.843 39.000 -0.038 0.000 1.143 149 F HN 0.131 nan 8.300 nan 0.000 0.491 150 A N 2.983 125.887 122.820 0.141 0.000 1.958 150 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 150 A C 2.291 179.917 177.584 0.069 0.000 1.178 150 A CA 2.066 54.145 52.037 0.071 0.000 0.642 150 A CB -1.181 17.851 19.000 0.052 0.000 0.816 150 A HN 0.897 nan 8.150 nan 0.000 0.453 151 A N -0.268 122.607 122.820 0.092 0.000 2.084 151 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 151 A C 1.678 179.282 177.584 0.035 0.000 1.161 151 A CA 1.823 53.886 52.037 0.044 0.000 0.653 151 A CB -0.511 18.493 19.000 0.008 0.000 0.802 151 A HN 0.572 nan 8.150 nan 0.000 0.457 152 N N -0.541 118.199 118.700 0.067 0.000 2.353 152 N HA 0.084 4.824 4.740 -0.000 0.000 0.185 152 N C 0.023 175.531 175.510 -0.003 0.000 1.098 152 N CA 0.126 53.201 53.050 0.042 0.000 0.872 152 N CB 0.083 38.628 38.487 0.097 0.000 0.970 152 N HN 0.198 nan 8.380 nan 0.000 0.467 153 V N 0.847 120.758 119.914 -0.004 0.000 2.493 153 V HA 0.242 4.362 4.120 -0.000 0.000 0.292 153 V C 1.486 177.558 176.094 -0.037 0.000 1.016 153 V CA 1.014 63.297 62.300 -0.029 0.000 1.097 153 V CB 0.163 31.973 31.823 -0.022 0.000 0.947 153 V HN 0.590 nan 8.190 nan 0.000 0.479 154 G N 3.804 112.570 108.800 -0.056 0.000 2.194 154 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 154 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 154 G C 0.248 175.111 174.900 -0.063 0.000 0.987 154 G CA 0.159 45.227 45.100 -0.055 0.000 0.635 154 G HN 0.642 nan 8.290 nan 0.000 0.520 155 N N 0.205 118.861 118.700 -0.072 0.000 2.485 155 N HA 0.737 5.477 4.740 -0.000 0.000 0.280 155 N C -0.732 174.687 175.510 -0.152 0.000 1.205 155 N CA 0.349 53.350 53.050 -0.082 0.000 0.959 155 N CB 1.489 39.944 38.487 -0.054 0.000 1.206 155 N HN 0.063 nan 8.380 nan 0.000 0.545 156 T N 1.238 115.673 114.554 -0.199 0.000 2.841 156 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 156 T C -0.380 174.032 174.700 -0.480 0.000 0.991 156 T CA -0.332 61.536 62.100 -0.386 0.000 0.966 156 T CB 0.787 69.390 68.868 -0.442 0.000 0.962 156 T HN 0.269 nan 8.240 nan 0.000 0.438 157 I N 3.313 123.592 120.570 -0.484 0.000 2.377 157 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 157 I C -0.985 174.877 176.117 -0.426 0.000 0.987 157 I CA -0.651 60.478 61.300 -0.285 0.000 1.185 157 I CB 0.960 39.002 38.000 0.069 0.000 1.341 157 I HN 0.568 nan 8.210 nan 0.000 0.455 158 Y N 6.549 126.864 120.300 0.025 0.000 2.335 158 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 158 Y C 0.126 176.227 175.900 0.334 0.000 0.977 158 Y CA -1.022 57.130 58.100 0.086 0.000 1.114 158 Y CB 1.273 39.707 38.460 -0.043 0.000 1.182 158 Y HN 0.388 nan 8.280 nan 0.000 0.463 159 I N -0.457 120.458 120.570 0.575 0.000 2.689 159 I HA 0.904 5.074 4.170 -0.000 0.000 0.299 159 I C -1.395 175.143 176.117 0.702 0.000 1.059 159 I CA -0.718 61.005 61.300 0.704 0.000 1.055 159 I CB 2.567 40.959 38.000 0.653 0.000 1.243 159 I HN 0.439 nan 8.210 nan 0.000 0.425 160 D N 2.360 123.172 120.400 0.687 0.000 2.653 160 D HA 0.479 5.119 4.640 -0.000 0.000 0.258 160 D C 0.134 176.675 176.300 0.400 0.000 1.252 160 D CA 0.583 54.885 54.000 0.503 0.000 0.777 160 D CB 2.108 43.001 40.800 0.155 0.000 1.339 160 D HN 1.159 nan 8.370 nan 0.000 0.422 161 G N 1.043 109.988 108.800 0.242 0.000 2.246 161 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 161 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 161 G C 0.059 175.081 174.900 0.202 0.000 1.055 161 G CA 0.427 45.644 45.100 0.195 0.000 0.851 161 G HN 0.541 nan 8.290 nan 0.000 0.500 162 L N 0.511 121.834 121.223 0.166 0.000 2.462 162 L HA 0.611 4.951 4.340 -0.000 0.000 0.272 162 L C 0.460 177.293 176.870 -0.062 0.000 1.166 162 L CA 0.632 55.490 54.840 0.030 0.000 0.880 162 L CB 0.611 42.734 42.059 0.106 0.000 1.142 162 L HN 1.039 nan 8.230 nan 0.000 0.473 163 A N 6.897 129.633 122.820 -0.139 0.000 2.375 163 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 163 A C -0.894 176.600 177.584 -0.149 0.000 1.066 163 A CA -0.470 51.504 52.037 -0.105 0.000 0.722 163 A CB 0.726 19.706 19.000 -0.033 0.000 1.206 163 A HN 0.657 nan 8.150 nan 0.000 0.435 164 I N 3.189 123.700 120.570 -0.099 0.000 2.382 164 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 164 I C -0.885 175.272 176.117 0.067 0.000 1.007 164 I CA -0.737 60.557 61.300 -0.009 0.000 1.142 164 I CB 1.672 39.677 38.000 0.008 0.000 1.289 164 I HN 0.316 nan 8.210 nan 0.000 0.453 165 V N 4.603 124.586 119.914 0.115 0.000 2.709 165 V HA 0.306 4.426 4.120 -0.000 0.000 0.308 165 V C -0.131 176.006 176.094 0.072 0.000 1.062 165 V CA -0.730 61.629 62.300 0.097 0.000 0.901 165 V CB 2.259 34.091 31.823 0.015 0.000 1.003 165 V HN 0.647 nan 8.190 nan 0.000 0.425 166 D N 0.000 120.392 120.400 -0.013 0.000 6.856 166 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 166 D CA 0.000 53.802 54.000 -0.330 0.000 0.868 166 D CB 0.000 40.595 40.800 -0.342 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683