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 3nzx_1_E 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 0.000 175.418 175.510 -0.153 0.000 1.280 2 N CA 0.000 52.738 53.050 -0.520 0.000 0.885 2 N CB 0.000 38.255 38.487 -0.387 0.000 1.341 5 R N 1.143 121.405 120.500 -0.396 0.000 2.279 5 R HA -0.354 3.986 4.340 0.000 0.000 0.264 5 R C 1.555 177.628 176.300 -0.378 0.000 1.138 5 R CA 2.763 58.454 56.100 -0.682 0.000 0.981 5 R CB -1.000 28.897 30.300 -0.671 0.000 0.909 5 R HN 0.596 nan 8.270 nan 0.000 0.462 6 N N 0.006 118.599 118.700 -0.178 0.000 2.272 6 N HA -0.149 4.591 4.740 0.000 0.000 0.185 6 N C 0.950 176.364 175.510 -0.161 0.000 1.014 6 N CA 2.013 54.989 53.050 -0.123 0.000 0.870 6 N CB -0.164 38.285 38.487 -0.064 0.000 0.975 6 N HN 0.437 nan 8.380 nan 0.000 0.433 7 N N -1.946 116.598 118.700 -0.260 0.000 2.424 7 N HA 0.005 4.745 4.740 0.000 0.000 0.178 7 N C -0.032 175.078 175.510 -0.667 0.000 1.060 7 N CA 0.355 53.109 53.050 -0.493 0.000 0.901 7 N CB 0.208 38.269 38.487 -0.709 0.000 0.979 7 N HN 0.353 nan 8.380 nan 0.000 0.451 8 Y N -0.550 119.678 120.300 -0.121 0.000 2.612 8 Y HA 0.179 4.729 4.550 0.000 0.000 0.250 8 Y C 0.283 176.202 175.900 0.032 0.000 1.175 8 Y CA -0.444 57.635 58.100 -0.035 0.000 1.205 8 Y CB 0.337 38.785 38.460 -0.020 0.000 1.201 8 Y HN 0.063 nan 8.280 nan 0.000 0.532 9 D N -1.586 118.841 120.400 0.044 0.000 2.501 9 D HA 0.143 4.783 4.640 0.000 0.000 0.224 9 D C 1.668 177.985 176.300 0.028 0.000 1.202 9 D CA 0.146 54.166 54.000 0.033 0.000 0.829 9 D CB -0.159 40.607 40.800 -0.058 0.000 1.023 9 D HN 0.245 nan 8.370 nan 0.000 0.499 10 G N 0.551 109.358 108.800 0.012 0.000 2.422 10 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 10 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 10 G C -0.022 174.893 174.900 0.024 0.000 1.140 10 G CA 0.947 46.057 45.100 0.016 0.000 0.775 10 G HN 0.531 nan 8.290 nan 0.000 0.545 11 D N -3.926 116.487 120.400 0.020 0.000 2.653 11 D HA 0.294 4.934 4.640 0.000 0.000 0.258 11 D C 0.395 176.681 176.300 -0.023 0.000 1.252 11 D CA -0.480 53.523 54.000 0.005 0.000 0.777 11 D CB 0.269 41.101 40.800 0.053 0.000 1.339 11 D HN -0.170 nan 8.370 nan 0.000 0.422 12 T N -0.576 113.946 114.554 -0.055 0.000 3.051 12 T HA -0.077 4.273 4.350 0.000 0.000 0.269 12 T C 1.462 176.086 174.700 -0.127 0.000 1.127 12 T CA 0.541 62.583 62.100 -0.097 0.000 1.107 12 T CB -0.038 68.769 68.868 -0.100 0.000 0.898 12 T HN 0.301 nan 8.240 nan 0.000 0.517 13 V N 1.854 121.729 119.914 -0.065 0.000 3.646 13 V HA 0.113 4.233 4.120 0.000 0.000 0.277 13 V C 0.316 176.342 176.094 -0.112 0.000 1.274 13 V CA 0.688 62.939 62.300 -0.081 0.000 1.164 13 V CB -0.641 31.201 31.823 0.032 0.000 0.926 13 V HN 0.390 nan 8.190 nan 0.000 0.442 14 T N 1.089 115.585 114.554 -0.096 0.000 2.779 14 T HA 0.447 4.797 4.350 0.000 0.000 0.280 14 T C -0.724 173.956 174.700 -0.033 0.000 0.987 14 T CA -0.168 61.921 62.100 -0.018 0.000 0.966 14 T CB 0.999 69.913 68.868 0.076 0.000 0.933 14 T HN 0.057 nan 8.240 nan 0.000 0.442 15 F N 2.873 122.850 119.950 0.045 0.000 2.384 15 F HA 0.439 4.966 4.527 0.000 0.000 0.338 15 F C 1.349 177.133 175.800 -0.027 0.000 1.103 15 F CA -0.822 57.168 58.000 -0.017 0.000 1.157 15 F CB 1.053 40.034 39.000 -0.032 0.000 1.167 15 F HN 0.570 nan 8.300 nan 0.000 0.529 16 S N 3.081 118.847 115.700 0.110 0.000 2.669 16 S HA 0.388 4.858 4.470 0.000 0.000 0.270 16 S C -2.131 172.295 174.600 -0.289 0.000 1.225 16 S CA -1.214 56.829 58.200 -0.261 0.000 0.991 16 S CB 1.206 64.311 63.200 -0.159 0.000 0.987 16 S HN 0.379 nan 8.310 nan 0.000 0.552 17 P HA 0.120 nan 4.420 nan 0.000 0.250 17 P C 0.633 177.902 177.300 -0.052 0.000 1.239 17 P CA 0.659 63.652 63.100 -0.179 0.000 0.756 17 P CB -0.572 31.074 31.700 -0.090 0.000 1.013 18 I N -5.026 115.552 120.570 0.013 0.000 4.471 18 I HA -0.321 3.850 4.170 0.000 0.000 0.057 18 I C 1.560 177.682 176.117 0.009 0.000 0.605 18 I CA 1.026 62.328 61.300 0.004 0.000 1.033 18 I CB -2.438 35.562 38.000 -0.000 0.000 0.926 18 I HN 0.228 nan 8.210 nan 0.000 0.163 19 G N 2.885 111.610 108.800 -0.125 0.000 2.352 19 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 19 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 19 G C 0.281 175.163 174.900 -0.030 0.000 0.991 19 G CA 1.465 46.440 45.100 -0.208 0.000 0.796 19 G HN 0.650 nan 8.290 nan 0.000 0.511 20 R N -1.266 119.196 120.500 -0.063 0.000 2.674 20 R HA 0.742 5.082 4.340 0.000 0.000 0.266 20 R C 0.077 176.249 176.300 -0.213 0.000 1.016 20 R CA -0.876 55.095 56.100 -0.215 0.000 1.062 20 R CB 1.111 31.067 30.300 -0.573 0.000 1.142 20 R HN 0.139 nan 8.270 nan 0.000 0.517 21 L N 2.845 123.890 121.223 -0.296 0.000 2.408 21 L HA 0.278 4.618 4.340 0.000 0.000 0.257 21 L C 0.149 176.812 176.870 -0.345 0.000 1.053 21 L CA -0.347 54.331 54.840 -0.271 0.000 0.922 21 L CB 0.633 42.561 42.059 -0.218 0.000 1.261 21 L HN 0.650 nan 8.230 nan 0.000 0.458 22 F N 0.232 120.038 119.950 -0.239 0.000 2.120 22 F HA -0.231 4.296 4.527 0.000 0.000 0.300 22 F C 2.503 177.853 175.800 -0.749 0.000 1.095 22 F CA 1.315 59.011 58.000 -0.507 0.000 1.249 22 F CB -0.130 38.529 39.000 -0.567 0.000 0.995 22 F HN 0.533 nan 8.300 nan 0.000 0.480 23 Q N 0.168 119.783 119.800 -0.307 0.000 2.135 23 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 23 Q C 2.585 178.513 176.000 -0.121 0.000 0.981 23 Q CA 1.369 57.042 55.803 -0.217 0.000 0.856 23 Q CB -0.844 27.833 28.738 -0.101 0.000 0.902 23 Q HN 0.321 nan 8.270 nan 0.000 0.425 24 V N 0.878 120.716 119.914 -0.127 0.000 2.307 24 V HA -0.221 3.899 4.120 0.000 0.000 0.245 24 V C 2.113 178.188 176.094 -0.031 0.000 1.045 24 V CA 1.743 64.001 62.300 -0.070 0.000 1.024 24 V CB -0.467 31.302 31.823 -0.089 0.000 0.651 24 V HN 0.374 nan 8.190 nan 0.000 0.449 25 E N -0.667 119.496 120.200 -0.062 0.000 2.110 25 E HA -0.219 4.131 4.350 0.000 0.000 0.193 25 E C 2.194 178.928 176.600 0.222 0.000 0.988 25 E CA 1.494 57.921 56.400 0.046 0.000 0.804 25 E CB -0.169 29.557 29.700 0.043 0.000 0.745 25 E HN 0.645 nan 8.360 nan 0.000 0.458 26 Y N 0.117 120.472 120.300 0.091 0.000 2.373 26 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 26 Y C 2.245 178.171 175.900 0.044 0.000 1.129 26 Y CA 0.441 58.584 58.100 0.072 0.000 1.226 26 Y CB -0.989 37.511 38.460 0.068 0.000 1.000 26 Y HN 0.032 nan 8.280 nan 0.000 0.549 27 A N -0.019 122.910 122.820 0.181 0.000 1.873 27 A HA -0.123 4.197 4.320 0.000 0.000 0.215 27 A C 2.163 179.801 177.584 0.090 0.000 1.186 27 A CA 1.257 53.359 52.037 0.108 0.000 0.616 27 A CB -0.992 18.049 19.000 0.067 0.000 0.823 27 A HN 0.284 nan 8.150 nan 0.000 0.442 28 L N -0.075 121.192 121.223 0.074 0.000 2.189 28 L HA -0.170 4.171 4.340 0.000 0.000 0.214 28 L C 2.303 179.214 176.870 0.069 0.000 1.097 28 L CA 2.165 57.036 54.840 0.051 0.000 0.764 28 L CB -0.861 41.220 42.059 0.037 0.000 0.900 28 L HN 0.512 nan 8.230 nan 0.000 0.436 29 E N -0.601 119.660 120.200 0.102 0.000 2.204 29 E HA -0.093 4.257 4.350 0.000 0.000 0.194 29 E C 2.190 178.826 176.600 0.061 0.000 0.989 29 E CA 1.017 57.468 56.400 0.085 0.000 0.824 29 E CB -0.074 29.685 29.700 0.099 0.000 0.756 29 E HN 0.397 nan 8.360 nan 0.000 0.477 30 A N 0.074 122.933 122.820 0.066 0.000 2.014 30 A HA -0.042 4.278 4.320 0.000 0.000 0.218 30 A C 2.134 179.749 177.584 0.051 0.000 1.163 30 A CA 0.856 52.925 52.037 0.053 0.000 0.652 30 A CB -0.444 18.592 19.000 0.059 0.000 0.808 30 A HN 0.310 nan 8.150 nan 0.000 0.449 31 I N -0.848 119.755 120.570 0.055 0.000 2.163 31 I HA -0.217 3.953 4.170 0.000 0.000 0.240 31 I C 2.382 178.526 176.117 0.045 0.000 1.081 31 I CA 1.456 62.787 61.300 0.052 0.000 1.353 31 I CB -0.266 37.761 38.000 0.045 0.000 1.054 31 I HN 0.118 nan 8.210 nan 0.000 0.407 32 K N 0.657 121.083 120.400 0.042 0.000 2.113 32 K HA -0.262 4.058 4.320 0.000 0.000 0.208 32 K C 2.066 178.687 176.600 0.034 0.000 1.047 32 K CA 1.339 57.650 56.287 0.038 0.000 0.928 32 K CB -0.278 32.246 32.500 0.039 0.000 0.716 32 K HN 0.310 nan 8.250 nan 0.000 0.446 33 Q N -0.061 119.759 119.800 0.032 0.000 2.436 33 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 33 Q C 0.339 176.356 176.000 0.028 0.000 0.965 33 Q CA 0.339 56.157 55.803 0.026 0.000 0.910 33 Q CB 0.113 28.864 28.738 0.021 0.000 0.980 33 Q HN 0.277 nan 8.270 nan 0.000 0.491 34 G N 0.377 109.198 108.800 0.035 0.000 2.476 34 G HA2 0.201 4.161 3.960 0.000 0.000 0.269 34 G HA3 0.201 4.161 3.960 0.000 0.000 0.269 34 G C -0.803 174.120 174.900 0.038 0.000 1.195 34 G CA -0.389 44.734 45.100 0.038 0.000 0.843 34 G HN 0.190 nan 8.290 nan 0.000 0.545 35 S N -0.321 115.402 115.700 0.040 0.000 2.563 35 S HA 0.049 4.519 4.470 0.000 0.000 0.284 35 S C 0.715 175.342 174.600 0.046 0.000 1.331 35 S CA -0.502 57.724 58.200 0.043 0.000 1.047 35 S CB 0.770 63.999 63.200 0.050 0.000 0.859 35 S HN 0.808 nan 8.310 nan 0.000 0.514 36 V N 4.236 124.176 119.914 0.043 0.000 2.963 36 V HA 0.537 4.657 4.120 0.000 0.000 0.306 36 V C 0.437 176.557 176.094 0.044 0.000 1.077 36 V CA 0.808 63.133 62.300 0.042 0.000 1.124 36 V CB 1.397 33.241 31.823 0.036 0.000 0.987 36 V HN 1.063 nan 8.190 nan 0.000 0.487 37 T N 4.248 118.830 114.554 0.046 0.000 2.932 37 T HA 0.622 4.972 4.350 0.000 0.000 0.318 37 T C -1.507 173.224 174.700 0.051 0.000 1.265 37 T CA -0.378 61.751 62.100 0.047 0.000 1.036 37 T CB 1.445 70.346 68.868 0.055 0.000 1.209 37 T HN 0.662 nan 8.240 nan 0.000 0.484 38 V N 2.294 122.237 119.914 0.048 0.000 2.823 38 V HA 0.937 5.057 4.120 0.000 0.000 0.312 38 V C 0.554 176.686 176.094 0.063 0.000 1.072 38 V CA -0.642 61.693 62.300 0.058 0.000 0.937 38 V CB 2.043 33.900 31.823 0.056 0.000 1.013 38 V HN 1.150 nan 8.190 nan 0.000 0.430 39 G N 3.109 111.955 108.800 0.077 0.000 2.617 39 G HA2 0.840 4.800 3.960 0.000 0.000 0.306 39 G HA3 0.840 4.800 3.960 0.000 0.000 0.306 39 G C -1.367 173.590 174.900 0.094 0.000 1.360 39 G CA -0.608 44.542 45.100 0.082 0.000 0.983 39 G HN 1.128 nan 8.290 nan 0.000 0.496 40 L N -0.156 121.125 121.223 0.098 0.000 2.582 40 L HA 0.967 5.307 4.340 0.000 0.000 0.257 40 L C -1.007 175.931 176.870 0.114 0.000 0.974 40 L CA -1.445 53.462 54.840 0.111 0.000 0.851 40 L CB 2.459 44.583 42.059 0.109 0.000 1.424 40 L HN 0.827 nan 8.230 nan 0.000 0.412 41 R N 0.532 121.112 120.500 0.133 0.000 2.740 41 R HA 0.809 5.149 4.340 0.000 0.000 0.273 41 R C -0.848 175.538 176.300 0.143 0.000 0.998 41 R CA -0.055 56.127 56.100 0.136 0.000 0.900 41 R CB 1.912 32.289 30.300 0.130 0.000 1.223 41 R HN 0.937 nan 8.270 nan 0.000 0.466 42 S N 0.546 116.327 115.700 0.136 0.000 3.006 42 S HA 0.304 4.774 4.470 0.000 0.000 0.225 42 S C 0.282 174.963 174.600 0.134 0.000 1.097 42 S CA -0.692 57.580 58.200 0.120 0.000 1.260 42 S CB 0.306 63.569 63.200 0.105 0.000 1.085 42 S HN 0.730 nan 8.310 nan 0.000 0.568 43 N N 0.645 119.422 118.700 0.128 0.000 2.197 43 N HA 0.149 4.889 4.740 0.000 0.000 0.201 43 N C 0.927 176.539 175.510 0.170 0.000 1.148 43 N CA 1.063 54.188 53.050 0.125 0.000 0.883 43 N CB 0.719 39.265 38.487 0.098 0.000 1.012 43 N HN 0.837 nan 8.380 nan 0.000 0.507 44 T N -3.154 111.508 114.554 0.181 0.000 2.955 44 T HA 0.225 4.575 4.350 0.000 0.000 0.251 44 T C 0.263 174.897 174.700 -0.111 0.000 1.002 44 T CA 0.300 62.468 62.100 0.114 0.000 0.970 44 T CB 0.442 69.437 68.868 0.212 0.000 1.091 44 T HN -0.022 nan 8.240 nan 0.000 0.495 45 H N 0.470 119.536 119.070 -0.007 0.000 2.977 45 H HA 0.852 5.408 4.556 0.000 0.000 0.350 45 H C -1.003 174.359 175.328 0.057 0.000 1.238 45 H CA -0.627 55.413 56.048 -0.012 0.000 1.124 45 H CB 1.861 31.609 29.762 -0.023 0.000 1.866 45 H HN 0.411 nan 8.280 nan 0.000 0.550 46 A N 1.000 123.935 122.820 0.191 0.000 2.427 46 A HA 0.683 5.003 4.320 0.000 0.000 0.298 46 A C -1.444 176.214 177.584 0.123 0.000 1.036 46 A CA -0.560 51.569 52.037 0.154 0.000 0.701 46 A CB 1.086 20.185 19.000 0.165 0.000 1.250 46 A HN 0.366 nan 8.150 nan 0.000 0.412 47 V N 2.531 122.501 119.914 0.094 0.000 2.823 47 V HA 0.567 4.687 4.120 0.000 0.000 0.312 47 V C -0.540 175.580 176.094 0.045 0.000 1.072 47 V CA -0.519 61.809 62.300 0.046 0.000 0.937 47 V CB 1.929 33.763 31.823 0.018 0.000 1.013 47 V HN 0.797 nan 8.190 nan 0.000 0.430 48 L N 3.789 125.019 121.223 0.012 0.000 2.356 48 L HA 0.693 5.033 4.340 0.000 0.000 0.277 48 L C -1.131 175.733 176.870 -0.010 0.000 0.996 48 L CA -0.703 54.153 54.840 0.026 0.000 0.822 48 L CB 2.078 44.172 42.059 0.058 0.000 1.256 48 L HN 0.395 nan 8.230 nan 0.000 0.413 49 V N 2.512 122.428 119.914 0.002 0.000 2.444 49 V HA 0.796 4.916 4.120 0.000 0.000 0.294 49 V C -0.119 175.980 176.094 0.008 0.000 1.022 49 V CA -0.505 61.786 62.300 -0.015 0.000 0.850 49 V CB 1.566 33.375 31.823 -0.024 0.000 0.992 49 V HN 0.828 nan 8.190 nan 0.000 0.426 50 A N 4.392 127.217 122.820 0.009 0.000 2.414 50 A HA 0.866 5.186 4.320 0.000 0.000 0.306 50 A C -1.282 176.320 177.584 0.030 0.000 1.054 50 A CA -0.660 51.394 52.037 0.028 0.000 0.724 50 A CB 1.691 20.715 19.000 0.040 0.000 1.267 50 A HN 0.851 nan 8.150 nan 0.000 0.418 51 L N 2.082 123.330 121.223 0.042 0.000 2.268 51 L HA 0.379 4.719 4.340 0.000 0.000 0.289 51 L C 0.002 176.926 176.870 0.090 0.000 1.064 51 L CA 0.030 54.904 54.840 0.056 0.000 0.824 51 L CB 0.118 42.209 42.059 0.052 0.000 1.202 51 L HN 0.608 nan 8.230 nan 0.000 0.433 52 K N 5.328 125.801 120.400 0.121 0.000 2.322 52 K HA 0.264 4.584 4.320 0.000 0.000 0.283 52 K C -0.190 176.578 176.600 0.280 0.000 1.042 52 K CA -0.322 56.075 56.287 0.184 0.000 0.958 52 K CB 0.944 33.569 32.500 0.208 0.000 0.984 52 K HN 0.543 nan 8.250 nan 0.000 0.473 53 R N 2.903 123.488 120.500 0.141 0.000 2.428 53 R HA 0.139 4.479 4.340 0.000 0.000 0.294 53 R C -0.647 175.561 176.300 -0.154 0.000 1.000 53 R CA -0.623 55.495 56.100 0.029 0.000 0.960 53 R CB 0.707 31.014 30.300 0.012 0.000 1.076 53 R HN 0.806 nan 8.270 nan 0.000 0.475 54 N N 2.968 121.433 118.700 -0.391 0.000 2.269 54 N HA 0.237 4.977 4.740 0.000 0.000 0.304 54 N C -0.321 175.020 175.510 -0.282 0.000 1.072 54 N CA -0.478 52.255 53.050 -0.529 0.000 0.802 54 N CB 2.009 39.755 38.487 -1.235 0.000 1.348 54 N HN 0.553 nan 8.380 nan 0.000 0.484 55 A N 2.066 124.771 122.820 -0.192 0.000 1.823 55 A HA 0.005 4.325 4.320 0.000 0.000 0.214 55 A C 0.239 177.759 177.584 -0.107 0.000 1.225 55 A CA 1.423 53.392 52.037 -0.114 0.000 0.604 55 A CB -0.744 18.211 19.000 -0.076 0.000 0.878 55 A HN 0.790 nan 8.150 nan 0.000 0.450 56 D N -2.689 117.651 120.400 -0.101 0.000 2.588 56 D HA 0.505 5.145 4.640 0.000 0.000 0.268 56 D C 0.303 176.553 176.300 -0.084 0.000 1.176 56 D CA -0.371 53.587 54.000 -0.071 0.000 1.080 56 D CB 0.571 41.346 40.800 -0.042 0.000 1.186 56 D HN 0.114 nan 8.370 nan 0.000 0.619 57 E N -0.640 119.537 120.200 -0.038 0.000 2.474 57 E HA 0.188 4.538 4.350 0.000 0.000 0.195 57 E C 0.441 177.048 176.600 0.012 0.000 1.039 57 E CA 0.223 56.620 56.400 -0.006 0.000 0.881 57 E CB 0.234 29.944 29.700 0.016 0.000 0.970 57 E HN 0.170 nan 8.360 nan 0.000 0.486 58 L N -0.529 120.690 121.223 -0.006 0.000 2.693 58 L HA 0.237 4.577 4.340 0.000 0.000 0.235 58 L C 0.732 177.602 176.870 0.001 0.000 1.127 58 L CA 0.010 54.853 54.840 0.005 0.000 0.914 58 L CB 0.266 42.326 42.059 0.001 0.000 1.193 58 L HN -0.050 nan 8.230 nan 0.000 0.502 59 S N -1.486 114.199 115.700 -0.025 0.000 2.681 59 S HA 0.692 5.162 4.470 0.000 0.000 0.299 59 S C 0.395 174.981 174.600 -0.023 0.000 1.113 59 S CA -0.204 57.975 58.200 -0.034 0.000 1.013 59 S CB 1.637 64.795 63.200 -0.070 0.000 1.076 59 S HN 0.193 nan 8.310 nan 0.000 0.534 64 Q N 4.474 124.331 119.800 0.095 0.000 2.436 64 Q HA -0.031 4.309 4.340 0.000 0.000 0.326 64 Q C 0.197 176.247 176.000 0.083 0.000 1.079 64 Q CA 0.281 56.127 55.803 0.071 0.000 1.049 64 Q CB 0.600 29.361 28.738 0.039 0.000 1.047 64 Q HN 0.605 nan 8.270 nan 0.000 0.386 65 K N 3.821 124.264 120.400 0.072 0.000 2.527 65 K HA -0.060 4.260 4.320 0.000 0.000 0.278 65 K C -0.309 176.327 176.600 0.060 0.000 0.981 65 K CA 0.369 56.694 56.287 0.064 0.000 1.009 65 K CB 0.684 33.216 32.500 0.053 0.000 0.895 65 K HN 0.544 nan 8.250 nan 0.000 0.493 66 K N 2.258 122.694 120.400 0.060 0.000 2.477 66 K HA 0.208 4.528 4.320 0.000 0.000 0.208 66 K C -0.383 176.256 176.600 0.064 0.000 1.117 66 K CA -0.219 56.104 56.287 0.060 0.000 1.039 66 K CB 0.435 32.972 32.500 0.062 0.000 0.937 66 K HN 0.502 nan 8.250 nan 0.000 0.570 67 I N 1.715 122.326 120.570 0.068 0.000 2.406 67 I HA 0.358 4.528 4.170 0.000 0.000 0.290 67 I C -0.581 175.603 176.117 0.113 0.000 0.999 67 I CA -0.631 60.730 61.300 0.101 0.000 1.124 67 I CB 1.656 39.713 38.000 0.095 0.000 1.289 67 I HN -0.124 nan 8.210 nan 0.000 0.441 68 I N 5.609 126.249 120.570 0.115 0.000 2.498 68 I HA 0.376 4.546 4.170 0.000 0.000 0.290 68 I C -0.267 175.855 176.117 0.008 0.000 1.032 68 I CA -0.841 60.498 61.300 0.064 0.000 1.073 68 I CB 1.890 39.891 38.000 0.001 0.000 1.251 68 I HN 0.470 nan 8.210 nan 0.000 0.426 69 K N 4.359 124.772 120.400 0.021 0.000 2.234 69 K HA 0.326 4.646 4.320 0.000 0.000 0.282 69 K C -0.040 176.398 176.600 -0.269 0.000 1.039 69 K CA -0.400 55.759 56.287 -0.214 0.000 0.928 69 K CB 1.231 33.791 32.500 0.099 0.000 1.039 69 K HN 0.815 nan 8.250 nan 0.000 0.470 70 C N 2.716 121.755 119.300 -0.435 0.000 2.609 70 C HA 0.274 4.734 4.460 0.000 0.000 0.305 70 C C 0.281 175.132 174.990 -0.232 0.000 1.319 70 C CA -0.081 58.759 59.018 -0.296 0.000 1.793 70 C CB -0.349 27.191 27.740 -0.333 0.000 2.260 70 C HN 0.906 nan 8.230 nan 0.000 0.535 71 D N -1.424 118.811 120.400 -0.275 0.000 2.710 71 D HA 0.114 4.754 4.640 0.000 0.000 0.276 71 D C 0.145 176.401 176.300 -0.074 0.000 1.267 71 D CA -0.311 53.616 54.000 -0.123 0.000 0.772 71 D CB 0.734 41.496 40.800 -0.062 0.000 1.299 71 D HN -0.220 nan 8.370 nan 0.000 0.421 72 E N -0.359 119.887 120.200 0.075 0.000 2.219 72 E HA -0.204 4.146 4.350 0.000 0.000 0.198 72 E C 1.050 177.763 176.600 0.189 0.000 0.998 72 E CA 1.474 57.951 56.400 0.129 0.000 0.818 72 E CB -0.388 29.389 29.700 0.128 0.000 0.741 72 E HN 0.621 nan 8.360 nan 0.000 0.477 73 H N -3.059 116.029 119.070 0.031 0.000 2.672 73 H HA 0.521 5.077 4.556 0.000 0.000 0.277 73 H C 0.581 175.922 175.328 0.021 0.000 1.074 73 H CA -0.355 55.736 56.048 0.071 0.000 1.173 73 H CB 0.437 30.241 29.762 0.070 0.000 1.558 73 H HN -0.094 nan 8.280 nan 0.000 0.539 74 M N 0.812 120.075 119.600 -0.562 0.000 2.531 74 M HA 0.588 5.068 4.480 0.000 0.000 0.286 74 M C -1.494 174.194 176.300 -1.020 0.000 1.232 74 M CA -0.498 54.416 55.300 -0.643 0.000 0.877 74 M CB 2.594 34.759 32.600 -0.724 0.000 1.726 74 M HN 0.447 nan 8.290 nan 0.000 0.463 75 G N 2.712 110.926 108.800 -0.977 0.000 2.523 75 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 75 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 75 G C -2.323 172.382 174.900 -0.325 0.000 1.450 75 G CA -0.787 43.559 45.100 -1.256 0.000 0.790 75 G HN 1.009 nan 8.290 nan 0.000 0.496 76 L N -1.541 119.615 121.223 -0.111 0.000 2.502 76 L HA 0.996 5.336 4.340 0.000 0.000 0.253 76 L C -0.563 176.360 176.870 0.089 0.000 1.070 76 L CA -0.936 53.913 54.840 0.015 0.000 0.871 76 L CB 1.894 43.918 42.059 -0.059 0.000 1.487 76 L HN 0.964 nan 8.230 nan 0.000 0.408 77 S N 1.206 116.954 115.700 0.080 0.000 2.542 77 S HA 0.809 5.279 4.470 0.000 0.000 0.293 77 S C -0.728 173.914 174.600 0.071 0.000 1.089 77 S CA -0.749 57.499 58.200 0.080 0.000 0.961 77 S CB 1.829 65.078 63.200 0.081 0.000 1.062 77 S HN 0.862 nan 8.310 nan 0.000 0.483 78 L N -0.558 120.706 121.223 0.068 0.000 2.333 78 L HA 1.062 5.402 4.340 0.000 0.000 0.269 78 L C -0.490 176.424 176.870 0.074 0.000 1.010 78 L CA -1.135 53.749 54.840 0.074 0.000 0.818 78 L CB 1.460 43.558 42.059 0.065 0.000 1.306 78 L HN 0.989 nan 8.230 nan 0.000 0.430 79 A N 1.109 123.977 122.820 0.081 0.000 2.599 79 A HA 0.885 5.205 4.320 0.000 0.000 0.281 79 A C 0.041 177.670 177.584 0.074 0.000 1.137 79 A CA 0.332 52.411 52.037 0.071 0.000 0.767 79 A CB 0.272 19.311 19.000 0.066 0.000 1.266 79 A HN 1.813 nan 8.150 nan 0.000 0.420 80 G N 0.529 109.369 108.800 0.068 0.000 2.295 80 G HA2 0.203 4.163 3.960 0.000 0.000 0.155 80 G HA3 0.203 4.163 3.960 0.000 0.000 0.155 80 G C -0.996 173.944 174.900 0.066 0.000 1.307 80 G CA -0.635 44.506 45.100 0.069 0.000 1.140 80 G HN 0.947 nan 8.290 nan 0.000 0.470 81 L N 2.121 123.390 121.223 0.077 0.000 2.456 81 L HA 0.417 4.757 4.340 0.000 0.000 0.277 81 L C 2.126 179.040 176.870 0.073 0.000 1.124 81 L CA 0.216 55.098 54.840 0.069 0.000 0.880 81 L CB 0.956 43.060 42.059 0.074 0.000 1.192 81 L HN 0.888 nan 8.230 nan 0.000 0.463 82 A N 6.398 129.252 122.820 0.056 0.000 1.873 82 A HA -0.134 4.186 4.320 0.000 0.000 0.218 82 A C -0.227 177.390 177.584 0.056 0.000 1.193 82 A CA 1.619 53.688 52.037 0.053 0.000 0.629 82 A CB -1.458 17.567 19.000 0.041 0.000 0.826 82 A HN 0.639 nan 8.150 nan 0.000 0.447 83 P HA -0.161 nan 4.420 nan 0.000 0.216 83 P C 0.463 177.811 177.300 0.081 0.000 1.157 83 P CA 1.680 64.812 63.100 0.054 0.000 0.880 83 P CB -0.178 31.547 31.700 0.042 0.000 0.791 84 D N -1.206 119.262 120.400 0.113 0.000 2.218 84 D HA -0.104 4.536 4.640 0.000 0.000 0.204 84 D C 1.930 178.317 176.300 0.145 0.000 0.976 84 D CA 1.377 55.497 54.000 0.201 0.000 0.853 84 D CB -0.714 40.251 40.800 0.274 0.000 0.939 84 D HN 0.104 nan 8.370 nan 0.000 0.481 85 A N 0.361 123.235 122.820 0.090 0.000 1.970 85 A HA -0.100 4.220 4.320 0.000 0.000 0.216 85 A C 2.133 179.726 177.584 0.014 0.000 1.170 85 A CA 1.096 53.156 52.037 0.038 0.000 0.645 85 A CB -0.335 18.691 19.000 0.045 0.000 0.816 85 A HN 0.113 nan 8.150 nan 0.000 0.447 86 R N -0.218 120.303 120.500 0.035 0.000 2.073 86 R HA -0.097 4.243 4.340 0.000 0.000 0.234 86 R C 1.886 178.202 176.300 0.027 0.000 1.134 86 R CA 1.844 57.959 56.100 0.026 0.000 0.952 86 R CB -0.467 29.852 30.300 0.033 0.000 0.850 86 R HN 0.252 nan 8.270 nan 0.000 0.433 87 V N 1.498 121.446 119.914 0.055 0.000 2.255 87 V HA -0.281 3.839 4.120 0.000 0.000 0.247 87 V C 2.406 178.520 176.094 0.035 0.000 1.051 87 V CA 1.944 64.289 62.300 0.074 0.000 1.018 87 V CB -0.425 31.493 31.823 0.158 0.000 0.641 87 V HN 0.360 nan 8.190 nan 0.000 0.445 88 L N 0.622 121.819 121.223 -0.043 0.000 2.093 88 L HA -0.139 4.201 4.340 0.000 0.000 0.208 88 L C 2.719 179.534 176.870 -0.092 0.000 1.085 88 L CA 1.797 56.544 54.840 -0.156 0.000 0.755 88 L CB -0.721 41.120 42.059 -0.364 0.000 0.904 88 L HN 0.569 nan 8.230 nan 0.000 0.435 89 S N -0.704 114.946 115.700 -0.084 0.000 2.387 89 S HA -0.202 4.268 4.470 0.000 0.000 0.226 89 S C 1.844 176.404 174.600 -0.067 0.000 1.026 89 S CA 1.181 59.324 58.200 -0.095 0.000 0.972 89 S CB -0.603 62.550 63.200 -0.078 0.000 0.814 89 S HN 0.457 nan 8.310 nan 0.000 0.477 90 N N 0.612 119.300 118.700 -0.019 0.000 2.120 90 N HA -0.199 4.541 4.740 0.000 0.000 0.188 90 N C 1.712 177.231 175.510 0.014 0.000 1.024 90 N CA 1.603 54.653 53.050 -0.001 0.000 0.852 90 N CB -0.447 38.056 38.487 0.026 0.000 1.003 90 N HN 0.690 nan 8.380 nan 0.000 0.424 91 Y N 0.890 121.139 120.300 -0.084 0.000 2.181 91 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 91 Y C 2.338 178.180 175.900 -0.098 0.000 1.146 91 Y CA 1.025 59.073 58.100 -0.087 0.000 1.164 91 Y CB -0.292 38.100 38.460 -0.113 0.000 0.982 91 Y HN 0.043 nan 8.280 nan 0.000 0.515 92 L N 1.067 122.137 121.223 -0.254 0.000 2.141 92 L HA -0.112 4.228 4.340 0.000 0.000 0.209 92 L C 2.260 178.973 176.870 -0.261 0.000 1.094 92 L CA 1.527 56.166 54.840 -0.335 0.000 0.763 92 L CB -0.668 41.248 42.059 -0.239 0.000 0.908 92 L HN 0.146 nan 8.230 nan 0.000 0.437 93 R N -1.185 119.206 120.500 -0.181 0.000 2.115 93 R HA -0.133 4.207 4.340 0.000 0.000 0.230 93 R C 2.171 178.407 176.300 -0.108 0.000 1.111 93 R CA 1.557 57.579 56.100 -0.130 0.000 0.976 93 R CB -0.195 30.054 30.300 -0.086 0.000 0.870 93 R HN 0.561 nan 8.270 nan 0.000 0.445 94 Q N -0.159 119.562 119.800 -0.132 0.000 2.049 94 Q HA -0.120 4.221 4.340 0.000 0.000 0.198 94 Q C 2.117 178.055 176.000 -0.104 0.000 0.971 94 Q CA 0.776 56.524 55.803 -0.091 0.000 0.833 94 Q CB 0.060 28.752 28.738 -0.077 0.000 0.896 94 Q HN 0.196 nan 8.270 nan 0.000 0.434 95 Q N 0.206 119.842 119.800 -0.273 0.000 2.135 95 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 95 Q C 2.180 178.154 176.000 -0.043 0.000 0.981 95 Q CA 1.107 56.780 55.803 -0.216 0.000 0.856 95 Q CB -0.642 27.841 28.738 -0.425 0.000 0.902 95 Q HN 0.423 nan 8.270 nan 0.000 0.425 96 C N 0.537 119.794 119.300 -0.072 0.000 2.453 96 C HA -0.076 4.384 4.460 0.000 0.000 0.277 96 C C 2.569 177.585 174.990 0.044 0.000 1.262 96 C CA 0.603 59.622 59.018 0.001 0.000 1.718 96 C CB -1.240 26.482 27.740 -0.030 0.000 2.031 96 C HN 0.638 nan 8.230 nan 0.000 0.480 97 N N -0.829 117.888 118.700 0.027 0.000 2.069 97 N HA -0.232 4.508 4.740 0.000 0.000 0.191 97 N C 1.810 177.366 175.510 0.077 0.000 1.031 97 N CA 1.632 54.707 53.050 0.041 0.000 0.852 97 N CB -0.275 38.229 38.487 0.029 0.000 1.018 97 N HN 0.648 nan 8.380 nan 0.000 0.423 98 Y N 1.441 121.734 120.300 -0.012 0.000 2.145 98 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 98 Y C 2.895 178.838 175.900 0.072 0.000 1.145 98 Y CA 1.797 59.906 58.100 0.016 0.000 1.148 98 Y CB -0.844 37.625 38.460 0.014 0.000 0.981 98 Y HN -0.013 nan 8.280 nan 0.000 0.507 99 S N -0.914 114.867 115.700 0.134 0.000 2.374 99 S HA -0.225 4.245 4.470 0.000 0.000 0.227 99 S C 2.216 176.852 174.600 0.059 0.000 1.037 99 S CA 1.846 60.122 58.200 0.127 0.000 1.024 99 S CB -0.592 62.669 63.200 0.101 0.000 0.861 99 S HN 0.614 nan 8.310 nan 0.000 0.456 100 S N 1.403 117.110 115.700 0.011 0.000 2.345 100 S HA 0.073 4.543 4.470 0.000 0.000 0.219 100 S C 1.849 176.409 174.600 -0.065 0.000 1.031 100 S CA 1.280 59.470 58.200 -0.016 0.000 0.984 100 S CB -0.545 62.649 63.200 -0.009 0.000 0.874 100 S HN 0.443 nan 8.310 nan 0.000 0.451 101 L N 1.095 122.259 121.223 -0.099 0.000 2.042 101 L HA -0.096 4.244 4.340 0.000 0.000 0.210 101 L C 2.322 179.045 176.870 -0.245 0.000 1.076 101 L CA 0.977 55.733 54.840 -0.140 0.000 0.749 101 L CB -0.631 41.361 42.059 -0.112 0.000 0.893 101 L HN 0.193 nan 8.230 nan 0.000 0.432 102 V N -1.600 118.061 119.914 -0.421 0.000 2.446 102 V HA -0.136 3.984 4.120 0.000 0.000 0.244 102 V C 1.570 177.231 176.094 -0.722 0.000 1.039 102 V CA 1.529 63.427 62.300 -0.670 0.000 1.045 102 V CB -0.246 30.901 31.823 -1.126 0.000 0.681 102 V HN 0.269 nan 8.190 nan 0.000 0.459 103 F N -0.703 119.123 119.950 -0.207 0.000 2.682 103 F HA 0.353 4.880 4.527 0.000 0.000 0.308 103 F C 1.169 176.910 175.800 -0.098 0.000 1.093 103 F CA 0.079 58.002 58.000 -0.128 0.000 1.244 103 F CB -0.471 38.464 39.000 -0.108 0.000 1.052 103 F HN 0.162 nan 8.300 nan 0.000 0.573 104 N N 1.875 120.590 118.700 0.024 0.000 2.725 104 N HA -0.262 4.479 4.740 0.000 0.000 0.251 104 N C -0.034 175.485 175.510 0.016 0.000 1.031 104 N CA 0.089 53.139 53.050 -0.000 0.000 0.720 104 N CB -0.344 38.135 38.487 -0.013 0.000 0.930 104 N HN 0.396 nan 8.380 nan 0.000 0.543 105 R N 1.178 121.697 120.500 0.031 0.000 2.574 105 R HA 0.286 4.626 4.340 0.000 0.000 0.288 105 R C -1.023 175.248 176.300 -0.049 0.000 1.004 105 R CA -0.731 55.364 56.100 -0.009 0.000 0.895 105 R CB 1.041 31.347 30.300 0.010 0.000 1.191 105 R HN 0.059 nan 8.270 nan 0.000 0.444 106 K N 3.185 123.506 120.400 -0.133 0.000 2.298 106 K HA 0.107 4.427 4.320 0.000 0.000 0.280 106 K C -0.186 176.332 176.600 -0.136 0.000 1.032 106 K CA -0.555 55.582 56.287 -0.250 0.000 0.958 106 K CB 0.733 32.863 32.500 -0.616 0.000 0.978 106 K HN 0.317 nan 8.250 nan 0.000 0.472 107 L N 3.115 124.356 121.223 0.030 0.000 2.513 107 L HA 0.051 4.391 4.340 0.000 0.000 0.272 107 L C -0.223 176.711 176.870 0.108 0.000 1.187 107 L CA 0.558 55.440 54.840 0.071 0.000 0.895 107 L CB 0.137 42.241 42.059 0.075 0.000 1.147 107 L HN 0.744 nan 8.230 nan 0.000 0.483 108 A N 4.840 127.654 122.820 -0.011 0.000 2.488 108 A HA 0.247 4.567 4.320 0.000 0.000 0.249 108 A C 1.289 178.803 177.584 -0.118 0.000 1.083 108 A CA -0.037 51.959 52.037 -0.068 0.000 0.768 108 A CB 0.284 19.221 19.000 -0.105 0.000 1.017 108 A HN 0.783 nan 8.150 nan 0.000 0.496 109 V N 2.311 122.110 119.914 -0.193 0.000 2.469 109 V HA -0.244 3.876 4.120 0.000 0.000 0.251 109 V C 2.404 178.322 176.094 -0.294 0.000 1.064 109 V CA 2.495 64.652 62.300 -0.239 0.000 1.066 109 V CB -0.920 30.746 31.823 -0.261 0.000 0.667 109 V HN 1.103 nan 8.190 nan 0.000 0.461 110 E N 0.321 120.303 120.200 -0.363 0.000 2.106 110 E HA -0.258 4.092 4.350 0.000 0.000 0.192 110 E C 2.354 178.699 176.600 -0.425 0.000 0.984 110 E CA 1.233 57.408 56.400 -0.376 0.000 0.806 110 E CB -0.055 29.475 29.700 -0.285 0.000 0.750 110 E HN 0.511 nan 8.360 nan 0.000 0.458 111 R N 0.036 120.422 120.500 -0.190 0.000 2.090 111 R HA -0.007 4.333 4.340 0.000 0.000 0.228 111 R C 2.152 178.406 176.300 -0.078 0.000 1.110 111 R CA 1.260 57.340 56.100 -0.033 0.000 0.973 111 R CB -0.305 29.996 30.300 0.001 0.000 0.869 111 R HN 0.209 nan 8.270 nan 0.000 0.440 112 A N 0.037 122.778 122.820 -0.131 0.000 1.940 112 A HA -0.089 4.232 4.320 0.000 0.000 0.219 112 A C 2.310 179.817 177.584 -0.129 0.000 1.176 112 A CA 1.776 53.733 52.037 -0.134 0.000 0.631 112 A CB -1.346 17.556 19.000 -0.163 0.000 0.814 112 A HN 0.563 nan 8.150 nan 0.000 0.446 113 G N -1.218 107.471 108.800 -0.186 0.000 2.421 113 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 113 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 113 G C 1.461 176.323 174.900 -0.063 0.000 1.171 113 G CA 1.083 46.093 45.100 -0.150 0.000 0.775 113 G HN 0.644 nan 8.290 nan 0.000 0.543 114 H N 0.606 119.676 119.070 -0.001 0.000 2.352 114 H HA -0.004 4.552 4.556 0.000 0.000 0.299 114 H C 2.724 178.072 175.328 0.034 0.000 1.097 114 H CA 1.093 57.150 56.048 0.014 0.000 1.311 114 H CB -0.514 29.246 29.762 -0.004 0.000 1.377 114 H HN 0.275 nan 8.280 nan 0.000 0.504 115 L N 0.020 121.331 121.223 0.148 0.000 2.093 115 L HA -0.145 4.195 4.340 0.000 0.000 0.208 115 L C 2.648 179.621 176.870 0.172 0.000 1.085 115 L CA 0.670 55.604 54.840 0.156 0.000 0.755 115 L CB -0.400 41.720 42.059 0.103 0.000 0.904 115 L HN 0.153 nan 8.230 nan 0.000 0.435 116 L N -0.852 120.414 121.223 0.072 0.000 2.072 116 L HA -0.244 4.096 4.340 0.000 0.000 0.205 116 L C 2.952 179.888 176.870 0.110 0.000 1.079 116 L CA 1.090 55.900 54.840 -0.050 0.000 0.752 116 L CB -0.554 41.328 42.059 -0.295 0.000 0.906 116 L HN 0.500 nan 8.230 nan 0.000 0.436 117 C N 0.535 119.955 119.300 0.199 0.000 2.413 117 C HA -0.209 4.251 4.460 0.000 0.000 0.277 117 C C 2.456 177.538 174.990 0.153 0.000 1.228 117 C CA 1.380 60.537 59.018 0.232 0.000 1.731 117 C CB -0.715 27.131 27.740 0.178 0.000 2.042 117 C HN 0.529 nan 8.230 nan 0.000 0.468 118 D N 0.287 120.755 120.400 0.113 0.000 2.149 118 D HA -0.146 4.494 4.640 0.000 0.000 0.198 118 D C 2.237 178.560 176.300 0.039 0.000 0.990 118 D CA 1.306 55.348 54.000 0.071 0.000 0.839 118 D CB -0.522 40.317 40.800 0.065 0.000 0.948 118 D HN 0.671 nan 8.370 nan 0.000 0.460 119 K N 0.322 120.722 120.400 -0.000 0.000 2.103 119 K HA -0.019 4.301 4.320 0.000 0.000 0.204 119 K C 1.964 178.589 176.600 0.042 0.000 1.052 119 K CA 0.961 57.189 56.287 -0.099 0.000 0.945 119 K CB 0.072 32.353 32.500 -0.365 0.000 0.722 119 K HN 0.022 nan 8.250 nan 0.000 0.443 120 A N 1.119 124.002 122.820 0.105 0.000 1.898 120 A HA -0.177 4.143 4.320 0.000 0.000 0.216 120 A C 2.087 179.785 177.584 0.190 0.000 1.181 120 A CA 1.126 53.317 52.037 0.257 0.000 0.620 120 A CB -0.551 18.654 19.000 0.342 0.000 0.819 120 A HN 0.358 nan 8.150 nan 0.000 0.442 121 Q N 0.499 120.367 119.800 0.114 0.000 2.152 121 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 121 Q C 1.824 177.849 176.000 0.043 0.000 0.985 121 Q CA 2.151 57.992 55.803 0.063 0.000 0.863 121 Q CB -0.249 28.518 28.738 0.049 0.000 0.904 121 Q HN 0.735 nan 8.270 nan 0.000 0.422 122 K N 0.155 120.583 120.400 0.046 0.000 2.103 122 K HA -0.079 4.241 4.320 0.000 0.000 0.207 122 K C 1.503 178.108 176.600 0.008 0.000 1.048 122 K CA 1.203 57.503 56.287 0.021 0.000 0.930 122 K CB -0.125 32.382 32.500 0.013 0.000 0.716 122 K HN 0.301 nan 8.250 nan 0.000 0.444 123 N N 0.851 119.569 118.700 0.030 0.000 2.421 123 N HA -0.045 4.695 4.740 0.000 0.000 0.201 123 N C 0.552 176.039 175.510 -0.039 0.000 1.198 123 N CA 0.923 53.957 53.050 -0.027 0.000 0.838 123 N CB 0.445 38.892 38.487 -0.067 0.000 1.011 123 N HN 0.314 nan 8.380 nan 0.000 0.463 124 T N -4.153 110.382 114.554 -0.031 0.000 3.144 124 T HA 0.121 4.471 4.350 0.000 0.000 0.290 124 T C 0.963 175.607 174.700 -0.094 0.000 0.966 124 T CA -0.321 61.740 62.100 -0.065 0.000 0.907 124 T CB 0.533 69.369 68.868 -0.054 0.000 1.152 124 T HN -0.005 nan 8.240 nan 0.000 0.532 125 Q N 0.369 120.131 119.800 -0.064 0.000 2.157 125 Q HA 0.426 4.766 4.340 0.000 0.000 0.235 125 Q C -0.571 175.408 176.000 -0.036 0.000 0.803 125 Q CA -0.122 55.641 55.803 -0.067 0.000 0.967 125 Q CB 1.070 29.785 28.738 -0.038 0.000 1.150 125 Q HN 0.388 nan 8.270 nan 0.000 0.482 126 S N 0.076 115.762 115.700 -0.023 0.000 2.513 126 S HA 0.311 4.781 4.470 0.000 0.000 0.299 126 S C -1.216 173.404 174.600 0.034 0.000 1.087 126 S CA -0.616 57.592 58.200 0.013 0.000 1.012 126 S CB 0.997 64.199 63.200 0.004 0.000 1.044 126 S HN 0.294 nan 8.310 nan 0.000 0.485 127 Y N 1.977 122.247 120.300 -0.051 0.000 2.550 127 Y HA 0.392 4.942 4.550 0.000 0.000 0.343 127 Y C 1.413 177.285 175.900 -0.047 0.000 1.245 127 Y CA 1.593 59.664 58.100 -0.048 0.000 1.462 127 Y CB 0.021 38.458 38.460 -0.038 0.000 1.340 127 Y HN 0.947 nan 8.280 nan 0.000 0.604 128 G N 2.068 110.332 108.800 -0.894 0.000 2.347 128 G HA2 -0.273 3.687 3.960 0.000 0.000 0.247 128 G HA3 -0.273 3.687 3.960 0.000 0.000 0.247 128 G C 0.590 175.288 174.900 -0.337 0.000 1.037 128 G CA 0.301 44.998 45.100 -0.672 0.000 0.622 128 G HN 1.295 nan 8.290 nan 0.000 0.521 129 G N -0.137 108.521 108.800 -0.236 0.000 2.543 129 G HA2 0.734 4.694 3.960 0.000 0.000 0.290 129 G HA3 0.734 4.694 3.960 0.000 0.000 0.290 129 G C 0.012 174.806 174.900 -0.176 0.000 1.310 129 G CA 0.070 45.058 45.100 -0.186 0.000 1.025 129 G HN 1.246 nan 8.290 nan 0.000 0.502 130 R N -0.811 119.579 120.500 -0.183 0.000 2.698 130 R HA 0.567 4.907 4.340 0.000 0.000 0.275 130 R C -3.167 173.020 176.300 -0.189 0.000 1.001 130 R CA -1.577 54.430 56.100 -0.155 0.000 0.896 130 R CB 1.550 31.770 30.300 -0.133 0.000 1.218 130 R HN 0.244 nan 8.270 nan 0.000 0.462 131 P HA 0.054 nan 4.420 nan 0.000 0.272 131 P C -1.134 176.120 177.300 -0.077 0.000 1.240 131 P CA -0.204 62.858 63.100 -0.063 0.000 0.791 131 P CB 0.230 31.926 31.700 -0.007 0.000 0.978 132 Y N -0.344 119.980 120.300 0.040 0.000 2.346 132 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 132 Y C 1.788 177.726 175.900 0.063 0.000 1.178 132 Y CA 0.497 58.639 58.100 0.069 0.000 1.331 132 Y CB 0.180 38.726 38.460 0.143 0.000 1.253 132 Y HN 0.392 nan 8.280 nan 0.000 0.529 133 G N 2.275 111.187 108.800 0.188 0.000 4.420 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 133 G C -1.275 173.709 174.900 0.140 0.000 1.343 133 G CA -0.120 45.058 45.100 0.130 0.000 1.272 133 G HN 0.489 nan 8.290 nan 0.000 0.610 134 V N -0.309 119.716 119.914 0.184 0.000 3.048 134 V HA 0.850 4.970 4.120 0.000 0.000 0.303 134 V C -0.030 176.180 176.094 0.194 0.000 1.214 134 V CA -0.301 62.101 62.300 0.170 0.000 0.984 134 V CB 2.244 34.173 31.823 0.176 0.000 1.054 134 V HN 0.449 nan 8.190 nan 0.000 0.430 135 G N 4.480 113.370 108.800 0.150 0.000 2.389 135 G HA2 0.732 4.692 3.960 0.000 0.000 0.328 135 G HA3 0.732 4.692 3.960 0.000 0.000 0.328 135 G C -1.456 173.577 174.900 0.223 0.000 1.133 135 G CA -0.621 44.571 45.100 0.153 0.000 0.891 135 G HN 0.766 nan 8.290 nan 0.000 0.485 136 L N 0.925 122.339 121.223 0.318 0.000 2.401 136 L HA 0.515 4.855 4.340 0.000 0.000 0.266 136 L C -0.660 176.311 176.870 0.169 0.000 0.991 136 L CA -0.747 54.227 54.840 0.223 0.000 0.818 136 L CB 2.477 44.638 42.059 0.170 0.000 1.321 136 L HN 0.220 nan 8.230 nan 0.000 0.413 137 L N 4.146 125.431 121.223 0.103 0.000 2.319 137 L HA 0.545 4.885 4.340 0.000 0.000 0.281 137 L C -0.979 175.928 176.870 0.062 0.000 1.005 137 L CA -0.480 54.412 54.840 0.086 0.000 0.828 137 L CB 1.919 44.028 42.059 0.084 0.000 1.227 137 L HN 0.428 nan 8.230 nan 0.000 0.415 138 I N 5.013 125.608 120.570 0.042 0.000 2.377 138 I HA 0.459 4.629 4.170 0.000 0.000 0.293 138 I C 0.047 176.187 176.117 0.038 0.000 0.987 138 I CA -0.281 61.020 61.300 0.003 0.000 1.185 138 I CB 1.677 39.642 38.000 -0.057 0.000 1.341 138 I HN 0.416 nan 8.210 nan 0.000 0.455 139 I N 2.270 122.879 120.570 0.065 0.000 2.740 139 I HA 1.065 5.235 4.170 0.000 0.000 0.303 139 I C -0.239 175.941 176.117 0.106 0.000 1.044 139 I CA -0.437 60.938 61.300 0.125 0.000 1.064 139 I CB 2.316 40.431 38.000 0.192 0.000 1.249 139 I HN 0.649 nan 8.210 nan 0.000 0.433 140 G N 2.877 111.774 108.800 0.162 0.000 2.489 140 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 140 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 140 G C -2.717 172.366 174.900 0.305 0.000 1.487 140 G CA -0.566 44.631 45.100 0.161 0.000 0.795 140 G HN 0.685 nan 8.290 nan 0.000 0.513 141 Y N 2.129 122.533 120.300 0.174 0.000 2.338 141 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 141 Y C -0.333 175.696 175.900 0.215 0.000 0.965 141 Y CA -0.853 57.343 58.100 0.161 0.000 1.208 141 Y CB 1.225 39.727 38.460 0.071 0.000 1.132 141 Y HN 0.848 nan 8.280 nan 0.000 0.469 142 D N 2.016 122.374 120.400 -0.070 0.000 2.723 142 D HA 0.257 4.897 4.640 0.000 0.000 0.247 142 D C 0.239 176.403 176.300 -0.228 0.000 1.134 142 D CA -0.647 53.313 54.000 -0.067 0.000 1.099 142 D CB 0.696 41.509 40.800 0.022 0.000 1.287 142 D HN 0.286 nan 8.370 nan 0.000 0.634 143 K N -0.932 119.388 120.400 -0.133 0.000 2.585 143 K HA 0.011 4.331 4.320 0.000 0.000 0.194 143 K C 0.447 176.983 176.600 -0.107 0.000 1.037 143 K CA 0.853 57.068 56.287 -0.120 0.000 0.964 143 K CB -0.280 32.173 32.500 -0.079 0.000 0.787 143 K HN 0.466 nan 8.250 nan 0.000 0.488 144 S N -1.337 114.312 115.700 -0.084 0.000 2.941 144 S HA 0.355 4.825 4.470 0.000 0.000 0.251 144 S C 0.483 174.993 174.600 -0.150 0.000 1.029 144 S CA -0.191 57.990 58.200 -0.031 0.000 1.062 144 S CB 0.869 64.123 63.200 0.090 0.000 0.977 144 S HN 0.389 nan 8.310 nan 0.000 0.552 145 G N 1.360 109.899 108.800 -0.434 0.000 2.545 145 G HA2 0.290 4.250 3.960 0.000 0.000 0.216 145 G HA3 0.290 4.250 3.960 0.000 0.000 0.216 145 G C -0.005 174.535 174.900 -0.599 0.000 1.314 145 G CA -0.418 44.318 45.100 -0.607 0.000 0.906 145 G HN 1.463 nan 8.290 nan 0.000 0.563 146 A N 0.224 122.960 122.820 -0.140 0.000 2.371 146 A HA 0.711 5.031 4.320 0.000 0.000 0.257 146 A C 0.156 177.509 177.584 -0.386 0.000 1.089 146 A CA 0.356 52.418 52.037 0.041 0.000 0.794 146 A CB 0.297 19.401 19.000 0.173 0.000 1.029 146 A HN 1.131 nan 8.150 nan 0.000 0.488 147 H N 0.084 119.208 119.070 0.090 0.000 3.012 147 H HA 0.590 5.146 4.556 0.000 0.000 0.367 147 H C -1.761 173.587 175.328 0.034 0.000 1.211 147 H CA -0.567 55.495 56.048 0.024 0.000 1.139 147 H CB 1.759 31.512 29.762 -0.015 0.000 1.838 147 H HN 0.584 nan 8.280 nan 0.000 0.550 148 L N 2.629 123.935 121.223 0.138 0.000 2.470 148 L HA 0.444 4.784 4.340 0.000 0.000 0.268 148 L C -2.005 174.895 176.870 0.051 0.000 0.964 148 L CA -0.505 54.388 54.840 0.088 0.000 0.839 148 L CB 1.504 43.611 42.059 0.079 0.000 1.276 148 L HN 0.335 nan 8.230 nan 0.000 0.403 149 L N 3.746 124.994 121.223 0.042 0.000 2.362 149 L HA 0.609 4.949 4.340 0.000 0.000 0.271 149 L C -0.420 176.483 176.870 0.056 0.000 1.002 149 L CA -0.224 54.632 54.840 0.027 0.000 0.818 149 L CB 1.984 44.041 42.059 -0.003 0.000 1.298 149 L HN 0.663 nan 8.230 nan 0.000 0.420 150 E N 2.163 122.399 120.200 0.061 0.000 2.165 150 E HA 0.299 4.649 4.350 0.000 0.000 0.266 150 E C -1.783 174.885 176.600 0.113 0.000 0.889 150 E CA -0.586 55.862 56.400 0.080 0.000 0.756 150 E CB 1.226 30.955 29.700 0.048 0.000 1.131 150 E HN 0.398 nan 8.360 nan 0.000 0.411 151 F N 4.487 124.431 119.950 -0.009 0.000 2.411 151 F HA 0.353 4.880 4.527 0.000 0.000 0.352 151 F C -0.781 175.018 175.800 -0.002 0.000 1.123 151 F CA -0.484 57.507 58.000 -0.015 0.000 1.044 151 F CB 1.045 40.026 39.000 -0.033 0.000 1.135 151 F HN 0.304 nan 8.300 nan 0.000 0.461 152 Q N 7.256 126.559 119.800 -0.829 0.000 2.342 152 Q HA 0.322 4.662 4.340 0.000 0.000 0.267 152 Q C -2.091 173.310 176.000 -0.999 0.000 1.038 152 Q CA -2.238 53.153 55.803 -0.686 0.000 0.832 152 Q CB 1.833 30.390 28.738 -0.301 0.000 1.323 152 Q HN 0.414 nan 8.270 nan 0.000 0.448 153 P HA -0.182 nan 4.420 nan 0.000 0.222 153 P C 1.087 178.290 177.300 -0.161 0.000 1.142 153 P CA 1.450 64.388 63.100 -0.269 0.000 0.788 153 P CB 0.312 31.995 31.700 -0.028 0.000 0.767 154 S N -2.099 113.485 115.700 -0.194 0.000 2.447 154 S HA 0.045 4.515 4.470 0.000 0.000 0.233 154 S C 1.817 176.366 174.600 -0.086 0.000 1.006 154 S CA 1.101 59.236 58.200 -0.109 0.000 0.957 154 S CB -1.182 61.958 63.200 -0.099 0.000 0.773 154 S HN 0.298 nan 8.310 nan 0.000 0.507 155 G N 0.978 109.685 108.800 -0.154 0.000 2.218 155 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 155 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 155 G C -0.224 174.655 174.900 -0.034 0.000 0.994 155 G CA -0.226 44.852 45.100 -0.037 0.000 0.637 155 G HN 0.488 nan 8.290 nan 0.000 0.505 156 N N 0.803 119.442 118.700 -0.102 0.000 2.442 156 N HA 0.424 5.164 4.740 0.000 0.000 0.265 156 N C -0.404 175.074 175.510 -0.053 0.000 1.138 156 N CA 0.391 53.407 53.050 -0.055 0.000 0.956 156 N CB 2.009 40.461 38.487 -0.060 0.000 1.067 156 N HN 0.147 nan 8.380 nan 0.000 0.474 157 V N 2.355 122.286 119.914 0.028 0.000 2.487 157 V HA 0.415 4.535 4.120 0.000 0.000 0.298 157 V C 0.006 176.115 176.094 0.026 0.000 1.028 157 V CA -0.499 61.838 62.300 0.061 0.000 0.860 157 V CB 2.031 33.923 31.823 0.115 0.000 0.991 157 V HN 0.594 nan 8.190 nan 0.000 0.427 158 T N 3.626 118.190 114.554 0.017 0.000 2.876 158 T HA 0.440 4.790 4.350 0.000 0.000 0.289 158 T C -0.664 174.031 174.700 -0.007 0.000 1.014 158 T CA -0.566 61.535 62.100 0.003 0.000 0.986 158 T CB 2.135 71.005 68.868 0.004 0.000 1.021 158 T HN 0.743 nan 8.240 nan 0.000 0.458 159 E N 2.550 122.734 120.200 -0.027 0.000 2.197 159 E HA 0.604 4.954 4.350 0.000 0.000 0.281 159 E C -1.082 175.474 176.600 -0.073 0.000 0.995 159 E CA -0.478 55.897 56.400 -0.042 0.000 0.808 159 E CB 0.554 30.224 29.700 -0.049 0.000 1.093 159 E HN 0.450 nan 8.360 nan 0.000 0.394 160 L N 3.046 124.225 121.223 -0.072 0.000 2.277 160 L HA 0.331 4.671 4.340 0.000 0.000 0.254 160 L C -0.091 176.702 176.870 -0.129 0.000 1.044 160 L CA -0.918 53.868 54.840 -0.089 0.000 0.842 160 L CB 0.755 42.824 42.059 0.017 0.000 1.422 160 L HN 0.621 nan 8.230 nan 0.000 0.422 161 Y N -0.061 120.262 120.300 0.038 0.000 2.397 161 Y HA 0.365 4.915 4.550 0.000 0.000 0.292 161 Y C 1.166 177.091 175.900 0.042 0.000 1.115 161 Y CA 0.620 58.740 58.100 0.034 0.000 1.208 161 Y CB 0.488 38.961 38.460 0.021 0.000 1.046 161 Y HN 0.581 nan 8.280 nan 0.000 0.552 162 G N -1.957 106.958 108.800 0.191 0.000 2.576 162 G HA2 0.491 4.452 3.960 0.000 0.000 0.290 162 G HA3 0.491 4.452 3.960 0.000 0.000 0.290 162 G C -1.298 173.668 174.900 0.109 0.000 1.442 162 G CA -0.059 45.122 45.100 0.135 0.000 0.792 162 G HN -0.087 nan 8.290 nan 0.000 0.491 163 T N -1.949 112.663 114.554 0.097 0.000 2.636 163 T HA 0.757 5.108 4.350 0.000 0.000 0.298 163 T C -1.712 173.037 174.700 0.081 0.000 1.849 163 T CA 0.734 62.885 62.100 0.084 0.000 0.963 163 T CB 0.883 69.793 68.868 0.070 0.000 1.907 163 T HN 2.404 nan 8.240 nan 0.000 0.496 164 A N 1.210 124.073 122.820 0.072 0.000 2.574 164 A HA 0.872 5.192 4.320 0.000 0.000 0.297 164 A C -1.322 176.296 177.584 0.057 0.000 1.062 164 A CA -0.623 51.453 52.037 0.066 0.000 0.686 164 A CB 1.063 20.104 19.000 0.068 0.000 1.285 164 A HN 1.403 nan 8.150 nan 0.000 0.403 165 I N -1.391 119.212 120.570 0.055 0.000 2.865 165 I HA 0.974 5.144 4.170 0.000 0.000 0.302 165 I C 0.207 176.353 176.117 0.049 0.000 1.140 165 I CA -0.344 60.986 61.300 0.050 0.000 1.021 165 I CB 2.171 40.202 38.000 0.052 0.000 1.233 165 I HN 2.019 nan 8.210 nan 0.000 0.427 166 G N 2.272 111.098 108.800 0.045 0.000 2.331 166 G HA2 0.392 4.352 3.960 0.000 0.000 0.479 166 G HA3 0.392 4.352 3.960 0.000 0.000 0.479 166 G C -0.863 174.060 174.900 0.038 0.000 1.262 166 G CA -0.381 44.745 45.100 0.043 0.000 1.029 166 G HN 1.450 nan 8.290 nan 0.000 0.487 167 A N -0.346 122.495 122.820 0.035 0.000 2.450 167 A HA 0.689 5.009 4.320 0.000 0.000 0.255 167 A C 1.417 179.019 177.584 0.031 0.000 1.096 167 A CA 1.277 53.333 52.037 0.031 0.000 0.778 167 A CB -0.249 18.768 19.000 0.028 0.000 1.031 167 A HN 1.949 nan 8.150 nan 0.000 0.494 168 R N 0.816 121.333 120.500 0.030 0.000 4.000 168 R HA -0.244 4.096 4.340 0.000 0.000 0.362 168 R C 1.510 177.830 176.300 0.033 0.000 1.183 168 R CA 1.167 57.285 56.100 0.029 0.000 1.011 168 R CB -2.635 27.680 30.300 0.025 0.000 1.501 168 R HN 1.114 nan 8.270 nan 0.000 0.553 169 S N 0.113 115.835 115.700 0.037 0.000 2.440 169 S HA -0.311 4.159 4.470 0.000 0.000 0.240 169 S C 1.754 176.383 174.600 0.048 0.000 1.014 169 S CA 1.485 59.711 58.200 0.043 0.000 0.980 169 S CB -0.062 63.165 63.200 0.044 0.000 0.775 169 S HN 0.410 nan 8.310 nan 0.000 0.499 170 Q N 2.128 121.955 119.800 0.045 0.000 2.181 170 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 170 Q C 1.990 178.024 176.000 0.057 0.000 0.980 170 Q CA 1.869 57.700 55.803 0.048 0.000 0.862 170 Q CB -1.359 27.404 28.738 0.041 0.000 0.905 170 Q HN 0.637 nan 8.270 nan 0.000 0.429 171 G N -0.082 108.749 108.800 0.052 0.000 2.484 171 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 171 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 171 G C 1.484 176.440 174.900 0.093 0.000 1.219 171 G CA 1.348 46.484 45.100 0.060 0.000 0.791 171 G HN 0.543 nan 8.290 nan 0.000 0.550 172 A N 0.540 123.408 122.820 0.079 0.000 1.948 172 A HA -0.118 4.202 4.320 0.000 0.000 0.220 172 A C 2.238 179.928 177.584 0.177 0.000 1.177 172 A CA 2.367 54.475 52.037 0.118 0.000 0.636 172 A CB -0.482 18.562 19.000 0.073 0.000 0.815 172 A HN 0.433 nan 8.150 nan 0.000 0.449 173 K N -1.170 119.301 120.400 0.118 0.000 2.026 173 K HA -0.133 4.187 4.320 0.000 0.000 0.208 173 K C 2.097 178.754 176.600 0.095 0.000 1.048 173 K CA 1.897 58.244 56.287 0.101 0.000 0.929 173 K CB -0.317 32.227 32.500 0.073 0.000 0.713 173 K HN 0.474 nan 8.250 nan 0.000 0.439 174 T N 0.058 114.669 114.554 0.095 0.000 2.746 174 T HA -0.189 4.161 4.350 0.000 0.000 0.267 174 T C 1.434 176.180 174.700 0.076 0.000 1.039 174 T CA 1.491 63.635 62.100 0.073 0.000 1.142 174 T CB -0.461 68.450 68.868 0.071 0.000 0.866 174 T HN 0.372 nan 8.240 nan 0.000 0.444 175 Y N 1.856 122.167 120.300 0.020 0.000 2.114 175 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 175 Y C 1.959 177.870 175.900 0.018 0.000 1.165 175 Y CA 1.276 59.386 58.100 0.017 0.000 1.148 175 Y CB -0.573 37.898 38.460 0.018 0.000 0.972 175 Y HN 0.130 nan 8.280 nan 0.000 0.504 176 L N 0.150 121.344 121.223 -0.048 0.000 2.093 176 L HA -0.173 4.167 4.340 0.000 0.000 0.208 176 L C 2.493 179.287 176.870 -0.127 0.000 1.085 176 L CA 1.735 56.501 54.840 -0.125 0.000 0.755 176 L CB -0.539 41.564 42.059 0.073 0.000 0.904 176 L HN 0.296 nan 8.230 nan 0.000 0.435 177 E N -0.303 119.861 120.200 -0.059 0.000 2.338 177 E HA -0.200 4.150 4.350 0.000 0.000 0.197 177 E C 2.306 178.853 176.600 -0.088 0.000 1.007 177 E CA 0.491 56.866 56.400 -0.042 0.000 0.849 177 E CB 0.251 29.949 29.700 -0.002 0.000 0.774 177 E HN 0.189 nan 8.360 nan 0.000 0.506 178 R N -0.466 119.945 120.500 -0.149 0.000 2.074 178 R HA 0.044 4.384 4.340 0.000 0.000 0.218 178 R C 1.932 178.100 176.300 -0.221 0.000 1.137 178 R CA 1.440 57.443 56.100 -0.161 0.000 0.998 178 R CB -0.566 29.642 30.300 -0.153 0.000 0.895 178 R HN 0.098 nan 8.270 nan 0.000 0.442 179 T N 2.600 116.923 114.554 -0.385 0.000 3.051 179 T HA -0.065 4.285 4.350 0.000 0.000 0.269 179 T C 1.122 175.693 174.700 -0.215 0.000 1.127 179 T CA -0.042 61.841 62.100 -0.362 0.000 1.107 179 T CB -0.348 68.142 68.868 -0.629 0.000 0.898 179 T HN 0.009 nan 8.240 nan 0.000 0.517 184 G N 1.783 110.618 108.800 0.059 0.000 2.189 184 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 184 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 184 G C 0.189 175.054 174.900 -0.059 0.000 0.975 184 G CA 0.575 45.697 45.100 0.035 0.000 0.644 184 G HN 0.638 nan 8.290 nan 0.000 0.537 185 N N 0.149 118.760 118.700 -0.149 0.000 2.648 185 N HA 0.384 5.124 4.740 0.000 0.000 0.261 185 N C -1.006 174.356 175.510 -0.247 0.000 1.138 185 N CA -1.380 51.577 53.050 -0.154 0.000 0.804 185 N CB 1.576 40.019 38.487 -0.074 0.000 1.237 185 N HN 0.008 nan 8.380 nan 0.000 0.532 186 P HA -0.144 nan 4.420 nan 0.000 0.215 186 P C 0.403 177.652 177.300 -0.085 0.000 1.157 186 P CA 1.211 64.128 63.100 -0.305 0.000 0.863 186 P CB 0.390 31.956 31.700 -0.223 0.000 0.787 187 D N -0.078 120.316 120.400 -0.011 0.000 2.190 187 D HA -0.175 4.465 4.640 0.000 0.000 0.200 187 D C 1.934 178.294 176.300 0.100 0.000 0.992 187 D CA 1.078 55.146 54.000 0.113 0.000 0.854 187 D CB -0.195 40.637 40.800 0.052 0.000 0.936 187 D HN 0.239 nan 8.370 nan 0.000 0.462 188 E N 0.545 120.756 120.200 0.018 0.000 2.107 188 E HA -0.027 4.323 4.350 0.000 0.000 0.191 188 E C 2.439 179.053 176.600 0.024 0.000 0.982 188 E CA -0.008 56.405 56.400 0.022 0.000 0.809 188 E CB -0.272 29.426 29.700 -0.003 0.000 0.756 188 E HN 0.341 nan 8.360 nan 0.000 0.459 189 L N 0.564 121.782 121.223 -0.008 0.000 2.056 189 L HA -0.139 4.201 4.340 0.000 0.000 0.207 189 L C 2.397 179.271 176.870 0.007 0.000 1.078 189 L CA 0.824 55.667 54.840 0.004 0.000 0.749 189 L CB -0.231 41.820 42.059 -0.012 0.000 0.901 189 L HN 0.126 nan 8.230 nan 0.000 0.433 190 I N -0.289 120.267 120.570 -0.023 0.000 2.127 190 I HA -0.365 3.805 4.170 0.000 0.000 0.241 190 I C 2.525 178.617 176.117 -0.043 0.000 1.075 190 I CA 1.456 62.690 61.300 -0.109 0.000 1.334 190 I CB -0.382 37.419 38.000 -0.332 0.000 1.040 190 I HN 0.226 nan 8.210 nan 0.000 0.405 191 K N 0.947 121.395 120.400 0.081 0.000 2.044 191 K HA -0.195 4.125 4.320 0.000 0.000 0.210 191 K C 2.223 178.865 176.600 0.070 0.000 1.049 191 K CA 1.695 58.053 56.287 0.118 0.000 0.927 191 K CB -0.330 32.247 32.500 0.128 0.000 0.713 191 K HN 0.336 nan 8.250 nan 0.000 0.443 192 A N 0.845 123.712 122.820 0.079 0.000 2.076 192 A HA -0.103 4.217 4.320 0.000 0.000 0.220 192 A C 2.252 179.917 177.584 0.135 0.000 1.160 192 A CA 1.929 54.043 52.037 0.128 0.000 0.653 192 A CB -0.811 18.259 19.000 0.118 0.000 0.801 192 A HN 0.473 nan 8.150 nan 0.000 0.455 193 G N -0.868 107.970 108.800 0.063 0.000 2.411 193 G HA2 0.026 3.986 3.960 0.000 0.000 0.213 193 G HA3 0.026 3.986 3.960 0.000 0.000 0.213 193 G C 1.425 176.320 174.900 -0.008 0.000 1.166 193 G CA 0.953 46.078 45.100 0.042 0.000 0.802 193 G HN 0.284 nan 8.290 nan 0.000 0.533 194 V N 0.821 120.718 119.914 -0.029 0.000 2.490 194 V HA -0.164 3.956 4.120 0.000 0.000 0.250 194 V C 2.514 178.556 176.094 -0.086 0.000 1.061 194 V CA 2.174 64.448 62.300 -0.043 0.000 1.064 194 V CB -0.318 31.500 31.823 -0.009 0.000 0.670 194 V HN 0.528 nan 8.190 nan 0.000 0.461 195 E N 0.059 120.192 120.200 -0.112 0.000 2.152 195 E HA -0.147 4.203 4.350 0.000 0.000 0.192 195 E C 2.234 178.469 176.600 -0.608 0.000 0.983 195 E CA 1.068 57.306 56.400 -0.269 0.000 0.818 195 E CB -0.151 29.441 29.700 -0.181 0.000 0.758 195 E HN 0.595 nan 8.360 nan 0.000 0.467 196 A N 0.847 123.384 122.820 -0.472 0.000 1.897 196 A HA -0.099 4.221 4.320 0.000 0.000 0.215 196 A C 2.123 179.596 177.584 -0.185 0.000 1.181 196 A CA 0.833 52.622 52.037 -0.413 0.000 0.620 196 A CB -0.431 18.675 19.000 0.177 0.000 0.821 196 A HN 0.404 nan 8.150 nan 0.000 0.443 197 I N 0.597 121.103 120.570 -0.106 0.000 2.252 197 I HA -0.224 3.946 4.170 0.000 0.000 0.245 197 I C 2.573 178.649 176.117 -0.069 0.000 1.102 197 I CA 1.818 63.086 61.300 -0.053 0.000 1.385 197 I CB -0.031 37.953 38.000 -0.027 0.000 1.064 197 I HN 0.410 nan 8.210 nan 0.000 0.414 198 S N -0.402 115.236 115.700 -0.102 0.000 2.465 198 S HA -0.259 4.211 4.470 0.000 0.000 0.241 198 S C 1.790 176.337 174.600 -0.087 0.000 1.000 198 S CA 0.942 59.091 58.200 -0.084 0.000 0.964 198 S CB -0.524 62.621 63.200 -0.091 0.000 0.763 198 S HN 0.490 nan 8.310 nan 0.000 0.512 199 Q N 1.072 120.794 119.800 -0.131 0.000 2.515 199 Q HA 0.224 4.564 4.340 0.000 0.000 0.212 199 Q C 0.942 176.926 176.000 -0.026 0.000 0.970 199 Q CA 0.474 56.223 55.803 -0.089 0.000 0.941 199 Q CB -0.272 28.398 28.738 -0.113 0.000 0.998 199 Q HN 0.565 nan 8.270 nan 0.000 0.518 200 S N -1.473 114.214 115.700 -0.021 0.000 2.780 200 S HA 0.286 4.756 4.470 0.000 0.000 0.248 200 S C 0.190 174.793 174.600 0.005 0.000 1.036 200 S CA -0.373 57.828 58.200 0.003 0.000 1.061 200 S CB 0.551 63.759 63.200 0.013 0.000 1.037 200 S HN 0.205 nan 8.310 nan 0.000 0.584 201 L N 1.114 122.335 121.223 -0.004 0.000 2.475 201 L HA 0.417 4.757 4.340 0.000 0.000 0.212 201 L C 1.583 178.457 176.870 0.007 0.000 1.204 201 L CA 0.145 54.987 54.840 0.004 0.000 0.843 201 L CB 0.183 42.240 42.059 -0.003 0.000 1.360 201 L HN 0.227 nan 8.230 nan 0.000 0.527 202 R N -1.270 119.236 120.500 0.010 0.000 1.795 202 R HA -0.129 4.211 4.340 0.000 0.000 0.028 202 R C 1.100 177.408 176.300 0.013 0.000 0.822 202 R CA 0.731 56.838 56.100 0.011 0.000 3.500 202 R CB -0.925 29.382 30.300 0.013 0.000 0.762 202 R HN 0.726 nan 8.270 nan 0.000 0.576 203 D N 0.655 121.066 120.400 0.017 0.000 2.077 203 D HA -0.084 4.556 4.640 0.000 0.000 0.197 203 D C 0.487 176.800 176.300 0.022 0.000 0.983 203 D CA 1.915 55.927 54.000 0.020 0.000 0.841 203 D CB 0.239 41.054 40.800 0.025 0.000 0.992 203 D HN 0.505 nan 8.370 nan 0.000 0.450 211 S N 3.983 119.676 115.700 -0.011 0.000 2.619 211 S HA 0.890 5.360 4.470 0.000 0.000 0.280 211 S C -1.282 173.306 174.600 -0.021 0.000 1.150 211 S CA -0.411 57.787 58.200 -0.003 0.000 0.978 211 S CB 0.782 63.990 63.200 0.012 0.000 1.041 211 S HN 0.545 nan 8.310 nan 0.000 0.485 212 I N 3.028 123.583 120.570 -0.026 0.000 2.730 212 I HA 0.794 4.964 4.170 0.000 0.000 0.298 212 I C -0.260 175.795 176.117 -0.102 0.000 1.089 212 I CA -0.904 60.360 61.300 -0.060 0.000 1.041 212 I CB 2.199 40.132 38.000 -0.113 0.000 1.235 212 I HN 0.713 nan 8.210 nan 0.000 0.423 213 A N 6.201 128.917 122.820 -0.173 0.000 2.475 213 A HA 0.909 5.229 4.320 0.000 0.000 0.301 213 A C -1.333 176.054 177.584 -0.329 0.000 1.059 213 A CA -0.530 51.264 52.037 -0.404 0.000 0.710 213 A CB 2.049 20.742 19.000 -0.511 0.000 1.288 213 A HN 0.732 nan 8.150 nan 0.000 0.408 214 I N 1.178 121.490 120.570 -0.430 0.000 2.894 214 I HA 0.774 4.944 4.170 0.000 0.000 0.302 214 I C -1.794 174.226 176.117 -0.162 0.000 1.188 214 I CA -0.903 60.294 61.300 -0.172 0.000 1.014 214 I CB 2.163 40.174 38.000 0.018 0.000 1.242 214 I HN 0.719 nan 8.210 nan 0.000 0.430 215 V N 5.257 125.184 119.914 0.022 0.000 3.120 215 V HA 1.028 5.148 4.120 0.000 0.000 0.303 215 V C -0.683 175.380 176.094 -0.051 0.000 1.238 215 V CA 0.554 62.895 62.300 0.069 0.000 1.008 215 V CB 1.939 33.922 31.823 0.266 0.000 1.064 215 V HN 1.146 nan 8.190 nan 0.000 0.434 216 G N 3.092 111.736 108.800 -0.261 0.000 2.316 216 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 216 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 216 G C -0.057 174.181 174.900 -1.102 0.000 1.399 216 G CA 0.097 44.685 45.100 -0.854 0.000 0.833 216 G HN 1.046 nan 8.290 nan 0.000 0.565 217 K N -1.123 118.202 120.400 -1.792 0.000 2.324 217 K HA -0.285 4.035 4.320 0.000 0.000 0.215 217 K C 0.503 176.882 176.600 -0.368 0.000 0.924 217 K CA 2.733 58.436 56.287 -0.974 0.000 0.953 217 K CB -0.086 32.106 32.500 -0.513 0.000 1.058 217 K HN 0.370 nan 8.250 nan 0.000 0.504 218 D N -0.713 119.514 120.400 -0.288 0.000 2.891 218 D HA 0.181 4.821 4.640 0.000 0.000 0.332 218 D C -1.294 174.965 176.300 -0.068 0.000 1.369 218 D CA 0.102 54.038 54.000 -0.106 0.000 0.827 218 D CB 1.304 42.080 40.800 -0.040 0.000 1.141 218 D HN 0.058 nan 8.370 nan 0.000 0.464 219 T N 2.243 116.728 114.554 -0.114 0.000 2.985 219 T HA 0.320 4.670 4.350 0.000 0.000 0.315 219 T C -2.741 171.961 174.700 0.003 0.000 1.001 219 T CA -1.236 60.844 62.100 -0.032 0.000 1.016 219 T CB 2.602 71.466 68.868 -0.007 0.000 0.993 219 T HN -0.078 nan 8.240 nan 0.000 0.454 220 P HA 0.185 nan 4.420 nan 0.000 0.276 220 P C 0.024 177.382 177.300 0.097 0.000 1.235 220 P CA -0.595 62.559 63.100 0.089 0.000 0.772 220 P CB 0.476 32.223 31.700 0.077 0.000 0.871 221 F N 4.450 124.392 119.950 -0.013 0.000 2.417 221 F HA -0.041 4.486 4.527 0.000 0.000 0.412 221 F C 0.128 175.871 175.800 -0.095 0.000 0.964 221 F CA 1.248 59.219 58.000 -0.048 0.000 1.081 221 F CB -0.196 38.775 39.000 -0.048 0.000 0.909 221 F HN 0.314 nan 8.300 nan 0.000 0.522 222 T N 5.043 119.279 114.554 -0.530 0.000 2.893 222 T HA 0.668 5.018 4.350 0.000 0.000 0.293 222 T C -0.707 173.477 174.700 -0.859 0.000 1.027 222 T CA -0.982 60.795 62.100 -0.537 0.000 0.988 222 T CB 1.709 70.315 68.868 -0.437 0.000 1.043 222 T HN 0.302 nan 8.240 nan 0.000 0.461 223 I N 2.514 122.708 120.570 -0.627 0.000 2.353 223 I HA 0.450 4.620 4.170 0.000 0.000 0.293 223 I C -0.953 174.864 176.117 -0.500 0.000 0.992 223 I CA -1.107 59.885 61.300 -0.513 0.000 1.268 223 I CB 0.625 38.500 38.000 -0.208 0.000 1.387 223 I HN 0.596 nan 8.210 nan 0.000 0.478 224 Y N 4.050 124.289 120.300 -0.102 0.000 2.328 224 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 224 Y C -0.174 175.698 175.900 -0.047 0.000 0.960 224 Y CA -0.990 57.074 58.100 -0.060 0.000 1.134 224 Y CB 1.230 39.652 38.460 -0.062 0.000 1.166 224 Y HN 0.468 nan 8.280 nan 0.000 0.464 225 D N 1.146 121.624 120.400 0.130 0.000 2.732 225 D HA 0.502 5.142 4.640 0.000 0.000 0.229 225 D C 0.532 176.862 176.300 0.051 0.000 1.152 225 D CA 0.407 54.444 54.000 0.063 0.000 0.854 225 D CB 2.637 43.458 40.800 0.035 0.000 1.590 225 D HN 0.718 nan 8.370 nan 0.000 0.468 226 G N 2.417 111.226 108.800 0.015 0.000 2.574 226 G HA2 -0.392 3.568 3.960 0.000 0.000 0.286 226 G HA3 -0.392 3.568 3.960 0.000 0.000 0.286 226 G C 1.033 175.940 174.900 0.013 0.000 1.212 226 G CA 1.071 46.170 45.100 -0.001 0.000 0.979 226 G HN 0.535 nan 8.290 nan 0.000 0.557 227 E N 0.250 120.455 120.200 0.008 0.000 2.164 227 E HA -0.098 4.252 4.350 0.000 0.000 0.206 227 E C 2.781 179.387 176.600 0.011 0.000 1.032 227 E CA 3.075 59.478 56.400 0.004 0.000 0.832 227 E CB -1.075 28.627 29.700 0.003 0.000 0.742 227 E HN 1.484 nan 8.360 nan 0.000 0.460 228 A N 0.754 123.595 122.820 0.035 0.000 2.024 228 A HA -0.106 4.214 4.320 0.000 0.000 0.220 228 A C 2.306 179.925 177.584 0.058 0.000 1.164 228 A CA 1.783 53.841 52.037 0.035 0.000 0.643 228 A CB -0.583 18.488 19.000 0.119 0.000 0.806 228 A HN 0.346 nan 8.150 nan 0.000 0.451 229 V N -4.379 115.595 119.914 0.100 0.000 3.621 229 V HA 0.490 4.610 4.120 0.000 0.000 0.285 229 V C 2.067 178.264 176.094 0.172 0.000 1.346 229 V CA 0.666 63.088 62.300 0.204 0.000 1.104 229 V CB -0.763 31.123 31.823 0.105 0.000 0.913 229 V HN 0.428 nan 8.190 nan 0.000 0.432 230 A N 2.748 125.599 122.820 0.052 0.000 1.903 230 A HA -0.256 4.064 4.320 0.000 0.000 0.219 230 A C 2.099 179.658 177.584 -0.042 0.000 1.191 230 A CA 2.484 54.521 52.037 -0.001 0.000 0.638 230 A CB -0.644 18.340 19.000 -0.026 0.000 0.823 230 A HN 0.715 nan 8.150 nan 0.000 0.451 231 K N -1.031 119.291 120.400 -0.130 0.000 2.643 231 K HA -0.065 4.255 4.320 0.000 0.000 0.193 231 K C 0.111 176.420 176.600 -0.486 0.000 1.027 231 K CA 1.027 57.126 56.287 -0.313 0.000 1.033 231 K CB -0.529 31.710 32.500 -0.436 0.000 0.827 231 K HN 0.655 nan 8.250 nan 0.000 0.500 232 Y N -0.076 120.187 120.300 -0.061 0.000 2.448 232 Y HA 0.349 4.899 4.550 0.000 0.000 0.257 232 Y C 1.089 176.962 175.900 -0.045 0.000 1.089 232 Y CA -0.807 57.261 58.100 -0.053 0.000 1.245 232 Y CB 0.516 38.944 38.460 -0.053 0.000 1.282 232 Y HN -0.142 nan 8.280 nan 0.000 0.529 233 I N 0.000 120.617 120.570 0.078 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.033 0.000 1.566 233 I CB 0.000 38.006 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494