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 3f7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPTSLKDTVK LHNGVEMPWF GLGVFKVENG NEATESVKAA IKNGYRSIDT DATA SEQUENCE AAIYKNEEGV GIGIKESGVA REELFITSKV WNEDQGYETT LAAFEKSLER DATA SEQUENCE LQLDYLDLYL IHWPGKDKYK DTWRALEKLY KDGKIRAIGV SNFQVHHLEE DATA SEQUENCE LLKDAEIKPM VNQVEFHPRL TQKELRDYCK GQGIQLEAWS PLMQGQLLDN DATA SEQUENCE EVLTQIAEKH NKSVAQVILR WDLQHGVVTI PKSIKEHRII ENADIFDFEL DATA SEQUENCE SQEDMDKIDA LNKDERVGPN PDELLF 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 0.000 176.153 176.300 -0.245 0.000 1.140 1 M CA 0.000 55.090 55.300 -0.349 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.283 0.000 1.302 2 P HA 0.191 nan 4.420 nan 0.000 0.269 2 P C -0.025 177.260 177.300 -0.025 0.000 1.211 2 P CA 0.277 63.309 63.100 -0.113 0.000 0.781 2 P CB 0.380 32.055 31.700 -0.041 0.000 0.877 3 T N -3.498 110.966 114.554 -0.150 0.000 3.010 3 T HA 0.262 4.613 4.350 0.002 0.000 0.257 3 T C 0.512 174.929 174.700 -0.472 0.000 1.020 3 T CA -0.061 61.966 62.100 -0.122 0.000 0.938 3 T CB -0.001 68.817 68.868 -0.083 0.000 1.049 3 T HN 0.477 nan 8.240 nan 0.000 0.522 4 S N -0.723 114.417 115.700 -0.934 0.000 2.550 4 S HA 0.550 5.022 4.470 0.002 0.000 0.270 4 S C 0.262 174.153 174.600 -1.183 0.000 1.145 4 S CA -0.778 56.817 58.200 -1.008 0.000 0.852 4 S CB 1.293 64.240 63.200 -0.422 0.000 1.119 4 S HN 0.231 nan 8.310 nan 0.000 0.465 5 L N 2.623 123.328 121.223 -0.863 0.000 2.265 5 L HA 0.011 4.352 4.340 0.002 0.000 0.215 5 L C 2.128 178.893 176.870 -0.176 0.000 1.117 5 L CA 1.059 55.657 54.840 -0.404 0.000 0.782 5 L CB -0.179 41.724 42.059 -0.259 0.000 0.914 5 L HN 0.692 nan 8.230 nan 0.000 0.441 6 K N -0.522 119.771 120.400 -0.178 0.000 2.217 6 K HA -0.061 4.260 4.320 0.002 0.000 0.202 6 K C 0.201 176.786 176.600 -0.025 0.000 1.051 6 K CA 0.265 56.510 56.287 -0.069 0.000 0.952 6 K CB 0.072 32.530 32.500 -0.071 0.000 0.736 6 K HN 0.217 nan 8.250 nan 0.000 0.453 7 D N 1.212 121.590 120.400 -0.036 0.000 2.399 7 D HA 0.002 4.643 4.640 0.002 0.000 0.241 7 D C 0.211 176.634 176.300 0.206 0.000 1.133 7 D CA 0.596 54.646 54.000 0.083 0.000 0.890 7 D CB 1.139 41.988 40.800 0.081 0.000 1.201 7 D HN 0.167 nan 8.370 nan 0.000 0.432 8 T N -2.557 112.096 114.554 0.165 0.000 2.906 8 T HA 0.579 4.931 4.350 0.002 0.000 0.295 8 T C -0.597 173.955 174.700 -0.247 0.000 1.075 8 T CA -0.973 61.074 62.100 -0.088 0.000 1.005 8 T CB 1.562 70.378 68.868 -0.086 0.000 1.136 8 T HN 0.119 nan 8.240 nan 0.000 0.498 9 V N 1.194 120.679 119.914 -0.715 0.000 2.483 9 V HA 0.561 4.683 4.120 0.002 0.000 0.295 9 V C -0.089 175.805 176.094 -0.333 0.000 1.035 9 V CA -1.021 60.900 62.300 -0.633 0.000 0.896 9 V CB 1.442 32.466 31.823 -1.331 0.000 0.986 9 V HN 1.020 nan 8.190 nan 0.000 0.447 10 K N 6.463 126.766 120.400 -0.161 0.000 2.316 10 K HA 0.400 4.722 4.320 0.002 0.000 0.289 10 K C -0.363 176.174 176.600 -0.104 0.000 1.070 10 K CA -0.389 55.841 56.287 -0.094 0.000 0.928 10 K CB 0.406 32.889 32.500 -0.029 0.000 1.039 10 K HN 0.679 nan 8.250 nan 0.000 0.480 11 L N 3.500 124.659 121.223 -0.107 0.000 2.476 11 L HA 0.068 4.410 4.340 0.002 0.000 0.255 11 L C 1.664 178.490 176.870 -0.073 0.000 1.218 11 L CA -0.366 54.402 54.840 -0.120 0.000 0.819 11 L CB 0.171 42.146 42.059 -0.140 0.000 1.119 11 L HN 0.807 nan 8.230 nan 0.000 0.485 12 H N -0.123 118.936 119.070 -0.018 0.000 2.543 12 H HA -0.101 4.457 4.556 0.002 0.000 0.286 12 H C 1.101 176.435 175.328 0.009 0.000 1.037 12 H CA 1.219 57.260 56.048 -0.012 0.000 1.250 12 H CB -0.584 29.165 29.762 -0.022 0.000 1.373 12 H HN 0.657 nan 8.280 nan 0.000 0.580 13 N N -0.255 118.448 118.700 0.005 0.000 2.235 13 N HA 0.119 4.860 4.740 0.002 0.000 0.209 13 N C 1.319 176.867 175.510 0.063 0.000 1.122 13 N CA 0.376 53.480 53.050 0.089 0.000 0.845 13 N CB 0.213 38.752 38.487 0.088 0.000 1.004 13 N HN 0.584 nan 8.380 nan 0.000 0.499 14 G N -0.474 108.348 108.800 0.036 0.000 2.195 14 G HA2 -0.270 3.691 3.960 0.002 0.000 0.246 14 G HA3 -0.270 3.691 3.960 0.002 0.000 0.246 14 G C -0.218 174.699 174.900 0.029 0.000 0.984 14 G CA 0.183 45.301 45.100 0.031 0.000 0.633 14 G HN 0.294 nan 8.290 nan 0.000 0.525 15 V N 1.072 121.010 119.914 0.039 0.000 2.585 15 V HA 0.339 4.461 4.120 0.002 0.000 0.296 15 V C 0.770 176.899 176.094 0.057 0.000 1.035 15 V CA 0.439 62.785 62.300 0.077 0.000 1.084 15 V CB 1.442 33.346 31.823 0.134 0.000 0.953 15 V HN 0.414 nan 8.190 nan 0.000 0.483 16 E N 4.307 124.551 120.200 0.073 0.000 2.089 16 E HA 0.376 4.727 4.350 0.002 0.000 0.284 16 E C -0.302 176.273 176.600 -0.042 0.000 1.023 16 E CA -0.146 56.252 56.400 -0.003 0.000 0.819 16 E CB 1.064 30.769 29.700 0.009 0.000 1.076 16 E HN 0.640 nan 8.360 nan 0.000 0.396 17 M N 5.657 125.085 119.600 -0.286 0.000 2.180 17 M HA 0.448 4.929 4.480 0.002 0.000 0.350 17 M C -2.446 173.489 176.300 -0.609 0.000 1.125 17 M CA -2.217 52.632 55.300 -0.752 0.000 1.031 17 M CB 1.255 33.356 32.600 -0.830 0.000 1.623 17 M HN 0.195 nan 8.290 nan 0.000 0.451 18 P HA -0.054 nan 4.420 nan 0.000 0.264 18 P C -0.573 176.620 177.300 -0.178 0.000 1.183 18 P CA 0.462 63.434 63.100 -0.212 0.000 0.763 18 P CB 0.272 31.929 31.700 -0.071 0.000 0.807 19 W N 2.357 123.642 121.300 -0.026 0.000 2.392 19 W HA 0.020 4.682 4.660 0.002 0.000 0.279 19 W C 0.708 177.295 176.519 0.112 0.000 1.225 19 W CA 0.533 57.900 57.345 0.036 0.000 1.233 19 W CB -0.053 29.466 29.460 0.099 0.000 1.122 19 W HN 0.262 nan 8.180 nan 0.000 0.561 20 F N -0.247 119.821 119.950 0.196 0.000 2.539 20 F HA 0.634 5.163 4.527 0.003 0.000 0.318 20 F C 0.323 176.141 175.800 0.031 0.000 1.135 20 F CA -0.687 57.382 58.000 0.115 0.000 0.915 20 F CB 1.031 40.098 39.000 0.111 0.000 1.176 20 F HN -0.222 nan 8.300 nan 0.000 0.440 21 G N 3.990 112.799 108.800 0.015 0.000 2.921 21 G HA2 0.538 4.500 3.960 0.002 0.000 0.291 21 G HA3 0.538 4.500 3.960 0.002 0.000 0.291 21 G C -2.468 172.618 174.900 0.308 0.000 1.370 21 G CA -0.946 44.295 45.100 0.235 0.000 0.847 21 G HN 0.676 nan 8.290 nan 0.000 0.532 22 L N 1.027 122.499 121.223 0.416 0.000 2.287 22 L HA 0.751 5.092 4.340 0.002 0.000 0.287 22 L C 0.574 177.559 176.870 0.192 0.000 1.022 22 L CA -0.294 54.727 54.840 0.301 0.000 0.814 22 L CB 1.218 43.373 42.059 0.159 0.000 1.217 22 L HN 0.674 nan 8.230 nan 0.000 0.420 23 G N 3.957 112.853 108.800 0.161 0.000 2.338 23 G HA2 0.474 4.435 3.960 0.002 0.000 0.298 23 G HA3 0.474 4.435 3.960 0.002 0.000 0.298 23 G C -0.052 174.895 174.900 0.079 0.000 1.140 23 G CA -0.464 44.768 45.100 0.220 0.000 0.860 23 G HN 0.528 nan 8.290 nan 0.000 0.470 24 V N 3.658 123.641 119.914 0.115 0.000 3.043 24 V HA 0.163 4.284 4.120 0.002 0.000 0.357 24 V C 0.409 176.359 176.094 -0.239 0.000 1.372 24 V CA -0.598 61.675 62.300 -0.046 0.000 1.214 24 V CB -1.863 29.991 31.823 0.052 0.000 1.224 24 V HN 0.646 nan 8.190 nan 0.000 0.507 25 F N -0.212 119.475 119.950 -0.438 0.000 2.539 25 F HA 0.396 4.924 4.527 0.002 0.000 0.340 25 F C 1.098 176.705 175.800 -0.322 0.000 1.185 25 F CA -1.025 56.476 58.000 -0.831 0.000 1.333 25 F CB -0.010 38.653 39.000 -0.563 0.000 1.152 25 F HN 0.045 nan 8.300 nan 0.000 0.602 26 K N -0.587 119.730 120.400 -0.138 0.000 2.960 26 K HA -0.149 4.172 4.320 0.002 0.000 0.259 26 K C -0.822 175.680 176.600 -0.164 0.000 1.025 26 K CA 0.696 56.941 56.287 -0.068 0.000 0.756 26 K CB -1.838 30.679 32.500 0.029 0.000 1.221 26 K HN 0.463 nan 8.250 nan 0.000 0.483 27 V N 1.304 121.112 119.914 -0.176 0.000 2.320 27 V HA 0.039 4.161 4.120 0.002 0.000 0.265 27 V C 1.310 177.368 176.094 -0.060 0.000 1.048 27 V CA 0.017 62.236 62.300 -0.135 0.000 0.865 27 V CB 1.303 33.041 31.823 -0.142 0.000 1.043 27 V HN 0.198 nan 8.190 nan 0.000 0.474 28 E N 3.510 123.681 120.200 -0.048 0.000 2.033 28 E HA -0.034 4.318 4.350 0.002 0.000 0.189 28 E C 1.014 177.607 176.600 -0.012 0.000 0.979 28 E CA 0.728 57.116 56.400 -0.021 0.000 0.802 28 E CB 0.074 29.763 29.700 -0.018 0.000 0.763 28 E HN 0.881 nan 8.360 nan 0.000 0.449 29 N N -0.971 117.718 118.700 -0.018 0.000 2.515 29 N HA 0.142 4.884 4.740 0.002 0.000 0.279 29 N C 1.017 176.521 175.510 -0.011 0.000 1.164 29 N CA 0.369 53.412 53.050 -0.012 0.000 0.982 29 N CB 1.326 39.806 38.487 -0.012 0.000 1.170 29 N HN 0.011 nan 8.380 nan 0.000 0.474 30 G N 1.154 109.950 108.800 -0.006 0.000 2.418 30 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 30 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 30 G C 1.140 176.035 174.900 -0.009 0.000 1.158 30 G CA 0.436 45.533 45.100 -0.004 0.000 0.771 30 G HN 0.676 nan 8.290 nan 0.000 0.545 31 N N 0.826 119.519 118.700 -0.011 0.000 2.091 31 N HA -0.117 4.624 4.740 0.002 0.000 0.193 31 N C 2.000 177.499 175.510 -0.019 0.000 1.021 31 N CA 1.223 54.265 53.050 -0.013 0.000 0.862 31 N CB -0.398 38.082 38.487 -0.012 0.000 1.018 31 N HN 0.511 nan 8.380 nan 0.000 0.429 32 E N 0.264 120.450 120.200 -0.023 0.000 2.077 32 E HA -0.090 4.262 4.350 0.002 0.000 0.193 32 E C 1.855 178.432 176.600 -0.038 0.000 0.989 32 E CA 1.054 57.433 56.400 -0.034 0.000 0.800 32 E CB -0.035 29.640 29.700 -0.040 0.000 0.746 32 E HN 0.380 nan 8.360 nan 0.000 0.452 33 A N 0.443 123.246 122.820 -0.029 0.000 1.873 33 A HA -0.155 4.166 4.320 0.002 0.000 0.215 33 A C 2.374 179.946 177.584 -0.020 0.000 1.186 33 A CA 1.891 53.914 52.037 -0.022 0.000 0.616 33 A CB -0.862 18.137 19.000 -0.001 0.000 0.823 33 A HN 0.204 nan 8.150 nan 0.000 0.442 34 T N 0.016 114.560 114.554 -0.016 0.000 2.684 34 T HA -0.133 4.218 4.350 0.002 0.000 0.267 34 T C 1.880 176.567 174.700 -0.023 0.000 1.036 34 T CA 1.614 63.705 62.100 -0.015 0.000 1.148 34 T CB -0.258 68.603 68.868 -0.012 0.000 0.863 34 T HN 0.436 nan 8.240 nan 0.000 0.436 35 E N 0.883 121.067 120.200 -0.027 0.000 2.077 35 E HA -0.069 4.283 4.350 0.002 0.000 0.193 35 E C 2.508 179.078 176.600 -0.049 0.000 0.989 35 E CA 0.796 57.177 56.400 -0.032 0.000 0.800 35 E CB -0.698 28.985 29.700 -0.028 0.000 0.746 35 E HN 0.385 nan 8.360 nan 0.000 0.452 36 S N 0.079 115.743 115.700 -0.061 0.000 2.368 36 S HA -0.119 4.353 4.470 0.002 0.000 0.225 36 S C 2.107 176.645 174.600 -0.103 0.000 1.030 36 S CA 1.239 59.386 58.200 -0.090 0.000 0.999 36 S CB -0.087 63.059 63.200 -0.090 0.000 0.844 36 S HN 0.066 nan 8.310 nan 0.000 0.459 37 V N 1.718 121.593 119.914 -0.064 0.000 2.379 37 V HA -0.090 4.031 4.120 0.002 0.000 0.245 37 V C 2.436 178.503 176.094 -0.045 0.000 1.044 37 V CA 1.792 64.064 62.300 -0.046 0.000 1.036 37 V CB -0.510 31.308 31.823 -0.009 0.000 0.664 37 V HN 0.463 nan 8.190 nan 0.000 0.453 38 K N 0.396 120.775 120.400 -0.035 0.000 2.025 38 K HA -0.086 4.235 4.320 0.002 0.000 0.207 38 K C 2.347 178.926 176.600 -0.035 0.000 1.049 38 K CA 1.413 57.687 56.287 -0.023 0.000 0.933 38 K CB -0.478 32.014 32.500 -0.014 0.000 0.714 38 K HN 0.432 nan 8.250 nan 0.000 0.438 39 A N 1.928 124.714 122.820 -0.057 0.000 1.892 39 A HA -0.217 4.104 4.320 0.002 0.000 0.218 39 A C 2.450 179.968 177.584 -0.109 0.000 1.188 39 A CA 2.177 54.174 52.037 -0.066 0.000 0.631 39 A CB -0.908 18.048 19.000 -0.073 0.000 0.822 39 A HN 0.360 nan 8.150 nan 0.000 0.447 40 A N -0.176 122.505 122.820 -0.232 0.000 1.883 40 A HA -0.125 4.197 4.320 0.002 0.000 0.217 40 A C 2.156 179.691 177.584 -0.082 0.000 1.186 40 A CA 1.691 53.441 52.037 -0.478 0.000 0.624 40 A CB -0.672 17.870 19.000 -0.763 0.000 0.822 40 A HN 0.526 nan 8.150 nan 0.000 0.444 41 I N 0.294 120.863 120.570 -0.001 0.000 2.179 41 I HA -0.285 3.886 4.170 0.002 0.000 0.242 41 I C 2.551 178.718 176.117 0.083 0.000 1.088 41 I CA 1.872 63.225 61.300 0.088 0.000 1.357 41 I CB -0.323 37.717 38.000 0.067 0.000 1.051 41 I HN 0.478 nan 8.210 nan 0.000 0.409 42 K N 1.013 121.440 120.400 0.045 0.000 2.281 42 K HA -0.177 4.144 4.320 0.002 0.000 0.203 42 K C 0.888 177.527 176.600 0.065 0.000 1.046 42 K CA 1.594 57.908 56.287 0.045 0.000 0.938 42 K CB -0.318 32.197 32.500 0.025 0.000 0.737 42 K HN 0.372 nan 8.250 nan 0.000 0.458 43 N N 0.483 119.237 118.700 0.090 0.000 2.295 43 N HA 0.050 4.792 4.740 0.002 0.000 0.221 43 N C 0.429 176.063 175.510 0.206 0.000 1.129 43 N CA 0.807 53.938 53.050 0.135 0.000 0.836 43 N CB 1.056 39.625 38.487 0.137 0.000 1.040 43 N HN 0.578 nan 8.380 nan 0.000 0.494 44 G N 0.243 109.154 108.800 0.185 0.000 2.176 44 G HA2 -0.276 3.685 3.960 0.002 0.000 0.232 44 G HA3 -0.276 3.685 3.960 0.002 0.000 0.232 44 G C -0.224 174.798 174.900 0.203 0.000 0.986 44 G CA -0.384 44.804 45.100 0.147 0.000 0.643 44 G HN 0.298 nan 8.290 nan 0.000 0.522 45 Y N 0.676 121.029 120.300 0.087 0.000 2.610 45 Y HA 0.491 5.043 4.550 0.002 0.000 0.332 45 Y C 1.734 177.707 175.900 0.120 0.000 1.201 45 Y CA 0.031 58.214 58.100 0.137 0.000 1.465 45 Y CB 0.640 39.203 38.460 0.170 0.000 1.283 45 Y HN 0.031 nan 8.280 nan 0.000 0.563 46 R N 0.658 121.319 120.500 0.268 0.000 2.549 46 R HA 0.154 4.495 4.340 0.002 0.000 0.344 46 R C -0.317 176.127 176.300 0.241 0.000 0.979 46 R CA -0.092 56.134 56.100 0.210 0.000 1.140 46 R CB 0.814 31.202 30.300 0.147 0.000 1.377 46 R HN 0.438 nan 8.270 nan 0.000 0.541 47 S N 1.086 116.949 115.700 0.272 0.000 2.561 47 S HA 0.646 5.118 4.470 0.002 0.000 0.303 47 S C -0.804 173.971 174.600 0.291 0.000 1.110 47 S CA -0.591 57.774 58.200 0.276 0.000 1.034 47 S CB 0.789 64.082 63.200 0.155 0.000 1.010 47 S HN 0.005 nan 8.310 nan 0.000 0.482 48 I N 4.148 124.876 120.570 0.264 0.000 2.465 48 I HA 0.461 4.632 4.170 0.002 0.000 0.291 48 I C -0.405 175.846 176.117 0.224 0.000 1.014 48 I CA -0.606 60.823 61.300 0.215 0.000 1.093 48 I CB 1.843 39.935 38.000 0.154 0.000 1.267 48 I HN 0.731 nan 8.210 nan 0.000 0.431 49 D N 4.237 124.777 120.400 0.233 0.000 2.408 49 D HA 0.418 5.060 4.640 0.002 0.000 0.243 49 D C -0.833 175.660 176.300 0.322 0.000 1.075 49 D CA 0.122 54.279 54.000 0.261 0.000 0.832 49 D CB 2.392 43.360 40.800 0.279 0.000 1.162 49 D HN 0.593 nan 8.370 nan 0.000 0.515 50 T N 1.199 115.919 114.554 0.277 0.000 2.645 50 T HA 0.829 5.181 4.350 0.002 0.000 0.273 50 T C -1.725 172.976 174.700 0.003 0.000 0.960 50 T CA -0.320 61.983 62.100 0.338 0.000 1.051 50 T CB 1.465 70.477 68.868 0.239 0.000 1.366 50 T HN 0.544 nan 8.240 nan 0.000 0.536 51 A N -0.370 122.297 122.820 -0.255 0.000 2.594 51 A HA 0.750 5.071 4.320 0.002 0.000 0.296 51 A C 0.815 178.260 177.584 -0.231 0.000 1.061 51 A CA 0.164 51.912 52.037 -0.482 0.000 0.689 51 A CB 0.419 18.700 19.000 -1.198 0.000 1.280 51 A HN 1.235 nan 8.150 nan 0.000 0.406 52 A N 0.884 123.664 122.820 -0.067 0.000 1.892 52 A HA -0.120 4.202 4.320 0.002 0.000 0.218 52 A C 1.757 179.296 177.584 -0.074 0.000 1.188 52 A CA 2.345 54.380 52.037 -0.003 0.000 0.631 52 A CB -0.558 18.498 19.000 0.093 0.000 0.822 52 A HN 1.500 nan 8.150 nan 0.000 0.447 53 I N -1.136 119.337 120.570 -0.162 0.000 2.756 53 I HA -0.137 4.034 4.170 0.002 0.000 0.262 53 I C 1.796 177.848 176.117 -0.109 0.000 1.225 53 I CA 0.733 61.806 61.300 -0.378 0.000 1.472 53 I CB -0.458 36.950 38.000 -0.986 0.000 1.094 53 I HN 0.496 nan 8.210 nan 0.000 0.454 54 Y N 1.259 121.557 120.300 -0.004 0.000 2.571 54 Y HA -0.131 4.420 4.550 0.002 0.000 0.294 54 Y C 1.093 176.996 175.900 0.004 0.000 1.141 54 Y CA -0.000 58.129 58.100 0.048 0.000 1.308 54 Y CB -0.165 38.375 38.460 0.134 0.000 1.002 54 Y HN 0.122 nan 8.280 nan 0.000 0.551 55 K N 0.287 120.752 120.400 0.107 0.000 3.209 55 K HA -0.253 4.068 4.320 0.002 0.000 0.289 55 K C -0.323 176.314 176.600 0.061 0.000 1.191 55 K CA 0.968 57.283 56.287 0.046 0.000 0.851 55 K CB -1.999 30.509 32.500 0.014 0.000 1.242 55 K HN 0.527 nan 8.250 nan 0.000 0.480 56 N N -0.989 117.771 118.700 0.100 0.000 2.241 56 N HA 0.080 4.821 4.740 0.002 0.000 0.238 56 N C 0.529 176.076 175.510 0.062 0.000 1.244 56 N CA -0.338 52.756 53.050 0.074 0.000 0.880 56 N CB 0.426 38.963 38.487 0.083 0.000 1.179 56 N HN 0.210 nan 8.380 nan 0.000 0.513 57 E N 1.071 121.302 120.200 0.053 0.000 2.160 57 E HA -0.191 4.160 4.350 0.002 0.000 0.195 57 E C 0.947 177.551 176.600 0.006 0.000 0.991 57 E CA 1.225 57.643 56.400 0.030 0.000 0.810 57 E CB 0.040 29.744 29.700 0.007 0.000 0.742 57 E HN 0.561 nan 8.360 nan 0.000 0.466 58 E N -0.052 120.149 120.200 0.002 0.000 2.051 58 E HA -0.153 4.199 4.350 0.002 0.000 0.192 58 E C 2.265 178.862 176.600 -0.003 0.000 0.991 58 E CA 0.955 57.351 56.400 -0.007 0.000 0.799 58 E CB -0.232 29.463 29.700 -0.008 0.000 0.748 58 E HN 0.331 nan 8.360 nan 0.000 0.449 59 G N 0.863 109.665 108.800 0.005 0.000 2.418 59 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 59 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 59 G C 1.740 176.642 174.900 0.004 0.000 1.158 59 G CA 0.771 45.872 45.100 0.003 0.000 0.771 59 G HN 0.117 nan 8.290 nan 0.000 0.545 60 V N 1.576 121.498 119.914 0.014 0.000 2.295 60 V HA -0.098 4.023 4.120 0.002 0.000 0.246 60 V C 3.168 179.263 176.094 0.001 0.000 1.049 60 V CA 2.116 64.426 62.300 0.018 0.000 1.024 60 V CB -1.109 30.739 31.823 0.042 0.000 0.648 60 V HN 0.441 nan 8.190 nan 0.000 0.447 61 G N -0.345 108.449 108.800 -0.010 0.000 2.440 61 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 61 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 61 G C 1.568 176.455 174.900 -0.021 0.000 1.154 61 G CA 1.116 46.201 45.100 -0.026 0.000 0.767 61 G HN 0.502 nan 8.290 nan 0.000 0.552 62 I N 1.050 121.611 120.570 -0.015 0.000 2.353 62 I HA -0.024 4.147 4.170 0.002 0.000 0.248 62 I C 3.035 179.146 176.117 -0.009 0.000 1.119 62 I CA 0.780 62.072 61.300 -0.013 0.000 1.417 62 I CB -0.344 37.650 38.000 -0.011 0.000 1.078 62 I HN 0.252 nan 8.210 nan 0.000 0.421 63 G N 1.245 110.040 108.800 -0.007 0.000 2.422 63 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 63 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 63 G C 1.696 176.595 174.900 -0.001 0.000 1.146 63 G CA 0.488 45.584 45.100 -0.005 0.000 0.769 63 G HN 0.284 nan 8.290 nan 0.000 0.547 64 I N 0.270 120.839 120.570 -0.002 0.000 2.179 64 I HA -0.173 3.998 4.170 0.002 0.000 0.242 64 I C 2.847 178.963 176.117 -0.002 0.000 1.088 64 I CA 1.289 62.589 61.300 -0.000 0.000 1.357 64 I CB -0.114 37.878 38.000 -0.013 0.000 1.051 64 I HN 0.118 nan 8.210 nan 0.000 0.409 65 K N 0.517 120.912 120.400 -0.008 0.000 2.025 65 K HA -0.171 4.151 4.320 0.002 0.000 0.207 65 K C 1.947 178.546 176.600 -0.002 0.000 1.049 65 K CA 1.380 57.663 56.287 -0.007 0.000 0.933 65 K CB -0.164 32.329 32.500 -0.011 0.000 0.714 65 K HN 0.330 nan 8.250 nan 0.000 0.438 66 E N 0.642 120.841 120.200 -0.002 0.000 2.347 66 E HA -0.113 4.239 4.350 0.002 0.000 0.196 66 E C 1.981 178.583 176.600 0.004 0.000 1.008 66 E CA 0.894 57.294 56.400 -0.000 0.000 0.852 66 E CB 0.101 29.800 29.700 -0.003 0.000 0.783 66 E HN 0.288 nan 8.360 nan 0.000 0.505 67 S N -0.106 115.598 115.700 0.007 0.000 2.383 67 S HA -0.075 4.397 4.470 0.002 0.000 0.227 67 S C 1.770 176.380 174.600 0.017 0.000 1.026 67 S CA 0.834 59.042 58.200 0.014 0.000 0.981 67 S CB -0.365 62.848 63.200 0.021 0.000 0.818 67 S HN 0.321 nan 8.310 nan 0.000 0.472 68 G N 0.831 109.640 108.800 0.015 0.000 2.246 68 G HA2 -0.175 3.787 3.960 0.002 0.000 0.273 68 G HA3 -0.175 3.787 3.960 0.002 0.000 0.273 68 G C 0.015 174.929 174.900 0.022 0.000 1.055 68 G CA 0.441 45.550 45.100 0.016 0.000 0.851 68 G HN 1.673 nan 8.290 nan 0.000 0.500 69 V N -1.571 118.360 119.914 0.028 0.000 2.667 69 V HA 0.922 5.043 4.120 0.002 0.000 0.308 69 V C 0.661 176.776 176.094 0.034 0.000 1.048 69 V CA -0.235 62.086 62.300 0.035 0.000 0.928 69 V CB 1.694 33.544 31.823 0.046 0.000 1.004 69 V HN 1.887 nan 8.190 nan 0.000 0.444 70 A N 4.275 127.117 122.820 0.036 0.000 2.546 70 A HA 0.278 4.600 4.320 0.002 0.000 0.243 70 A C 1.300 178.912 177.584 0.046 0.000 1.063 70 A CA 0.627 52.687 52.037 0.038 0.000 0.757 70 A CB -0.114 18.909 19.000 0.039 0.000 0.991 70 A HN 1.278 nan 8.150 nan 0.000 0.503 71 R N 2.136 122.660 120.500 0.040 0.000 2.113 71 R HA -0.228 4.113 4.340 0.002 0.000 0.244 71 R C 1.936 178.281 176.300 0.075 0.000 1.142 71 R CA 2.623 58.743 56.100 0.034 0.000 0.953 71 R CB -0.344 29.967 30.300 0.019 0.000 0.860 71 R HN 0.881 nan 8.270 nan 0.000 0.438 72 E N 0.888 121.153 120.200 0.108 0.000 2.267 72 E HA -0.230 4.121 4.350 0.002 0.000 0.197 72 E C 0.912 177.583 176.600 0.118 0.000 0.998 72 E CA 1.711 58.195 56.400 0.140 0.000 0.830 72 E CB -0.267 29.494 29.700 0.102 0.000 0.751 72 E HN 0.708 nan 8.360 nan 0.000 0.491 73 E N 0.518 120.775 120.200 0.095 0.000 2.481 73 E HA 0.145 4.497 4.350 0.002 0.000 0.195 73 E C 0.461 177.137 176.600 0.126 0.000 1.047 73 E CA 0.009 56.468 56.400 0.098 0.000 0.867 73 E CB 0.205 29.951 29.700 0.077 0.000 0.858 73 E HN 0.272 nan 8.360 nan 0.000 0.513 74 L N 0.484 121.781 121.223 0.123 0.000 2.344 74 L HA 0.403 4.745 4.340 0.002 0.000 0.272 74 L C -0.560 176.422 176.870 0.187 0.000 1.035 74 L CA -0.866 54.061 54.840 0.146 0.000 0.807 74 L CB 1.143 43.255 42.059 0.089 0.000 1.237 74 L HN -0.049 nan 8.230 nan 0.000 0.442 75 F N 3.933 123.923 119.950 0.067 0.000 2.366 75 F HA 0.467 4.995 4.527 0.002 0.000 0.366 75 F C -0.505 175.330 175.800 0.059 0.000 1.096 75 F CA -0.810 57.229 58.000 0.066 0.000 1.060 75 F CB 0.680 39.720 39.000 0.066 0.000 1.282 75 F HN 0.130 nan 8.300 nan 0.000 0.450 76 I N 4.712 125.261 120.570 -0.034 0.000 2.336 76 I HA 0.302 4.474 4.170 0.002 0.000 0.292 76 I C 0.048 176.159 176.117 -0.010 0.000 0.991 76 I CA -0.416 60.889 61.300 0.008 0.000 1.227 76 I CB 1.116 39.069 38.000 -0.079 0.000 1.366 76 I HN 0.421 nan 8.210 nan 0.000 0.466 77 T N 4.886 119.518 114.554 0.130 0.000 2.807 77 T HA 0.513 4.864 4.350 0.002 0.000 0.279 77 T C 0.124 174.903 174.700 0.131 0.000 0.993 77 T CA -0.350 61.841 62.100 0.151 0.000 0.970 77 T CB 2.111 71.117 68.868 0.230 0.000 0.950 77 T HN 0.660 nan 8.240 nan 0.000 0.441 78 S N 2.086 117.890 115.700 0.172 0.000 2.841 78 S HA 0.799 5.270 4.470 0.002 0.000 0.318 78 S C -1.566 173.067 174.600 0.055 0.000 1.127 78 S CA -0.847 57.434 58.200 0.135 0.000 0.883 78 S CB 1.043 64.348 63.200 0.175 0.000 1.271 78 S HN 0.639 nan 8.310 nan 0.000 0.567 79 K N 0.752 121.100 120.400 -0.086 0.000 2.542 79 K HA 0.436 4.757 4.320 0.002 0.000 0.259 79 K C -1.722 174.731 176.600 -0.246 0.000 0.932 79 K CA -0.704 55.349 56.287 -0.390 0.000 0.820 79 K CB 2.004 34.202 32.500 -0.503 0.000 1.345 79 K HN 0.374 nan 8.250 nan 0.000 0.432 80 V N 3.904 123.569 119.914 -0.415 0.000 2.455 80 V HA 0.169 4.291 4.120 0.002 0.000 0.273 80 V C -0.177 176.040 176.094 0.205 0.000 1.045 80 V CA -0.429 61.871 62.300 -0.001 0.000 0.976 80 V CB 0.186 32.027 31.823 0.031 0.000 0.993 80 V HN 0.770 nan 8.190 nan 0.000 0.475 81 W N 6.532 127.868 121.300 0.061 0.000 2.158 81 W HA 0.077 4.737 4.660 0.001 0.000 0.339 81 W C 1.063 177.553 176.519 -0.049 0.000 1.294 81 W CA 0.038 57.398 57.345 0.025 0.000 1.231 81 W CB 0.543 29.998 29.460 -0.008 0.000 1.143 81 W HN 0.852 nan 8.180 nan 0.000 0.571 82 N N 1.628 119.476 118.700 -1.420 0.000 2.069 82 N HA -0.334 4.407 4.740 0.002 0.000 0.196 82 N C 1.617 176.482 175.510 -1.075 0.000 1.024 82 N CA 1.795 53.829 53.050 -1.693 0.000 0.869 82 N CB -0.305 36.439 38.487 -2.905 0.000 1.035 82 N HN 0.584 nan 8.380 nan 0.000 0.434 83 E N 0.695 120.281 120.200 -1.024 0.000 2.338 83 E HA -0.155 4.196 4.350 0.002 0.000 0.197 83 E C 0.189 176.751 176.600 -0.063 0.000 1.007 83 E CA 0.771 56.988 56.400 -0.305 0.000 0.849 83 E CB 0.166 29.853 29.700 -0.021 0.000 0.774 83 E HN 0.329 nan 8.360 nan 0.000 0.506 84 D N 0.539 120.923 120.400 -0.027 0.000 2.349 84 D HA 0.032 4.674 4.640 0.002 0.000 0.214 84 D C 0.104 176.454 176.300 0.083 0.000 1.063 84 D CA 0.153 54.200 54.000 0.078 0.000 0.847 84 D CB 0.186 41.078 40.800 0.154 0.000 0.933 84 D HN 0.225 nan 8.370 nan 0.000 0.513 85 Q N 0.237 120.078 119.800 0.068 0.000 2.454 85 Q HA 0.422 4.764 4.340 0.002 0.000 0.247 85 Q C 0.584 176.665 176.000 0.135 0.000 1.028 85 Q CA 0.292 56.178 55.803 0.139 0.000 0.910 85 Q CB 1.039 29.912 28.738 0.225 0.000 1.276 85 Q HN 0.223 nan 8.270 nan 0.000 0.489 86 G N -0.028 108.863 108.800 0.150 0.000 2.525 86 G HA2 -0.246 3.716 3.960 0.002 0.000 0.685 86 G HA3 -0.246 3.716 3.960 0.002 0.000 0.685 86 G C -0.696 174.306 174.900 0.169 0.000 1.285 86 G CA -0.298 44.893 45.100 0.151 0.000 0.849 86 G HN 0.702 nan 8.290 nan 0.000 0.653 87 Y N 0.716 121.056 120.300 0.067 0.000 2.049 87 Y HA -0.076 4.476 4.550 0.002 0.000 0.277 87 Y C 2.812 178.747 175.900 0.060 0.000 1.143 87 Y CA 2.968 61.103 58.100 0.059 0.000 1.115 87 Y CB 0.004 38.487 38.460 0.039 0.000 0.975 87 Y HN 0.727 nan 8.280 nan 0.000 0.487 88 E N -0.428 119.887 120.200 0.193 0.000 2.072 88 E HA -0.150 4.202 4.350 0.002 0.000 0.191 88 E C 2.220 178.837 176.600 0.028 0.000 0.985 88 E CA 2.074 58.528 56.400 0.089 0.000 0.801 88 E CB -0.486 29.310 29.700 0.160 0.000 0.750 88 E HN 0.652 nan 8.360 nan 0.000 0.452 89 T N -2.832 111.761 114.554 0.065 0.000 2.881 89 T HA -0.110 4.241 4.350 0.002 0.000 0.270 89 T C 1.937 176.682 174.700 0.076 0.000 1.068 89 T CA 1.585 63.727 62.100 0.071 0.000 1.131 89 T CB -0.628 68.291 68.868 0.084 0.000 0.871 89 T HN 0.005 nan 8.240 nan 0.000 0.479 90 T N 2.281 116.867 114.554 0.054 0.000 2.812 90 T HA 0.180 4.531 4.350 0.002 0.000 0.264 90 T C 1.894 176.643 174.700 0.082 0.000 1.042 90 T CA 0.872 63.029 62.100 0.094 0.000 1.140 90 T CB -0.436 68.478 68.868 0.076 0.000 0.870 90 T HN 0.306 nan 8.240 nan 0.000 0.445 91 L N 0.829 122.017 121.223 -0.058 0.000 2.046 91 L HA -0.115 4.226 4.340 0.002 0.000 0.208 91 L C 3.056 179.966 176.870 0.066 0.000 1.077 91 L CA 1.295 56.104 54.840 -0.053 0.000 0.747 91 L CB -0.723 41.239 42.059 -0.162 0.000 0.896 91 L HN 0.246 nan 8.230 nan 0.000 0.432 92 A N 0.100 122.952 122.820 0.054 0.000 1.877 92 A HA -0.157 4.165 4.320 0.002 0.000 0.216 92 A C 2.546 180.181 177.584 0.085 0.000 1.186 92 A CA 1.752 53.827 52.037 0.062 0.000 0.620 92 A CB -0.755 18.277 19.000 0.055 0.000 0.822 92 A HN 0.391 nan 8.150 nan 0.000 0.443 93 A N -1.270 121.627 122.820 0.128 0.000 1.933 93 A HA -0.052 4.269 4.320 0.002 0.000 0.218 93 A C 2.056 179.744 177.584 0.173 0.000 1.175 93 A CA 1.623 53.758 52.037 0.163 0.000 0.628 93 A CB -0.736 18.397 19.000 0.222 0.000 0.814 93 A HN 0.706 nan 8.150 nan 0.000 0.444 94 F N 0.859 120.826 119.950 0.028 0.000 2.095 94 F HA -0.171 4.357 4.527 0.002 0.000 0.298 94 F C 2.135 177.834 175.800 -0.168 0.000 1.104 94 F CA 2.252 60.133 58.000 -0.198 0.000 1.232 94 F CB -0.226 38.534 39.000 -0.401 0.000 0.987 94 F HN 0.291 nan 8.300 nan 0.000 0.475 95 E N 0.622 120.762 120.200 -0.099 0.000 2.110 95 E HA -0.198 4.153 4.350 0.002 0.000 0.193 95 E C 2.082 178.567 176.600 -0.191 0.000 0.988 95 E CA 1.574 57.867 56.400 -0.177 0.000 0.804 95 E CB -0.186 29.500 29.700 -0.023 0.000 0.745 95 E HN 0.407 nan 8.360 nan 0.000 0.458 96 K N -0.609 119.727 120.400 -0.107 0.000 2.097 96 K HA -0.017 4.305 4.320 0.002 0.000 0.205 96 K C 2.286 178.814 176.600 -0.120 0.000 1.050 96 K CA 1.246 57.486 56.287 -0.079 0.000 0.938 96 K CB -0.067 32.423 32.500 -0.016 0.000 0.718 96 K HN -0.028 nan 8.250 nan 0.000 0.442 97 S N 1.254 116.856 115.700 -0.163 0.000 2.368 97 S HA -0.081 4.391 4.470 0.002 0.000 0.225 97 S C 1.835 176.275 174.600 -0.267 0.000 1.030 97 S CA 1.014 59.110 58.200 -0.173 0.000 0.999 97 S CB -0.211 62.906 63.200 -0.139 0.000 0.844 97 S HN 0.191 nan 8.310 nan 0.000 0.459 98 L N 1.189 122.147 121.223 -0.443 0.000 2.046 98 L HA -0.146 4.196 4.340 0.002 0.000 0.208 98 L C 2.756 179.492 176.870 -0.223 0.000 1.077 98 L CA 1.451 56.056 54.840 -0.393 0.000 0.747 98 L CB -0.552 41.217 42.059 -0.483 0.000 0.896 98 L HN 0.406 nan 8.230 nan 0.000 0.432 99 E N 0.425 120.518 120.200 -0.179 0.000 2.051 99 E HA -0.231 4.120 4.350 0.002 0.000 0.192 99 E C 2.374 178.921 176.600 -0.089 0.000 0.991 99 E CA 1.142 57.475 56.400 -0.111 0.000 0.799 99 E CB 0.111 29.760 29.700 -0.086 0.000 0.748 99 E HN 0.366 nan 8.360 nan 0.000 0.449 100 R N 0.044 120.492 120.500 -0.086 0.000 2.080 100 R HA -0.119 4.222 4.340 0.002 0.000 0.236 100 R C 2.611 178.873 176.300 -0.064 0.000 1.137 100 R CA 1.386 57.450 56.100 -0.061 0.000 0.943 100 R CB -0.319 29.953 30.300 -0.047 0.000 0.846 100 R HN 0.238 nan 8.270 nan 0.000 0.431 101 L N 0.418 121.587 121.223 -0.089 0.000 2.201 101 L HA -0.128 4.214 4.340 0.002 0.000 0.212 101 L C 0.572 177.388 176.870 -0.089 0.000 1.105 101 L CA 0.851 55.638 54.840 -0.088 0.000 0.775 101 L CB -0.221 41.768 42.059 -0.117 0.000 0.913 101 L HN 0.333 nan 8.230 nan 0.000 0.440 102 Q N -0.242 119.500 119.800 -0.096 0.000 2.493 102 Q HA -0.164 4.178 4.340 0.002 0.000 0.278 102 Q C -0.745 175.193 176.000 -0.102 0.000 1.216 102 Q CA 0.281 56.034 55.803 -0.084 0.000 0.875 102 Q CB -1.706 26.996 28.738 -0.059 0.000 1.262 102 Q HN 0.434 nan 8.270 nan 0.000 0.468 103 L N -1.041 120.096 121.223 -0.144 0.000 2.303 103 L HA 0.447 4.789 4.340 0.002 0.000 0.266 103 L C 0.865 177.642 176.870 -0.155 0.000 1.011 103 L CA -0.900 53.828 54.840 -0.186 0.000 0.818 103 L CB 1.128 43.023 42.059 -0.275 0.000 1.326 103 L HN -0.033 nan 8.230 nan 0.000 0.435 104 D N -0.613 119.724 120.400 -0.105 0.000 2.423 104 D HA 0.101 4.743 4.640 0.002 0.000 0.208 104 D C -0.760 175.620 176.300 0.133 0.000 1.068 104 D CA 0.832 54.851 54.000 0.032 0.000 0.860 104 D CB 0.886 41.764 40.800 0.130 0.000 0.992 104 D HN 0.441 nan 8.370 nan 0.000 0.504 105 Y N -1.318 118.947 120.300 -0.057 0.000 2.624 105 Y HA 0.525 5.077 4.550 0.002 0.000 0.334 105 Y C -1.803 174.074 175.900 -0.039 0.000 1.155 105 Y CA -1.315 56.779 58.100 -0.010 0.000 1.046 105 Y CB 0.662 39.104 38.460 -0.030 0.000 1.316 105 Y HN -0.362 nan 8.280 nan 0.000 0.457 106 L N 2.669 123.937 121.223 0.075 0.000 2.334 106 L HA 0.413 4.754 4.340 0.002 0.000 0.272 106 L C 0.255 177.130 176.870 0.009 0.000 1.020 106 L CA -0.821 53.980 54.840 -0.065 0.000 0.812 106 L CB 1.576 43.673 42.059 0.063 0.000 1.264 106 L HN 0.834 nan 8.230 nan 0.000 0.439 107 D N 0.845 121.105 120.400 -0.233 0.000 2.162 107 D HA 0.029 4.671 4.640 0.002 0.000 0.203 107 D C -0.024 176.054 176.300 -0.370 0.000 0.967 107 D CA 1.369 55.082 54.000 -0.477 0.000 0.840 107 D CB 0.674 40.695 40.800 -1.298 0.000 0.972 107 D HN 0.075 nan 8.370 nan 0.000 0.482 108 L N -0.333 120.785 121.223 -0.174 0.000 2.482 108 L HA 0.379 4.720 4.340 0.002 0.000 0.263 108 L C -2.047 174.954 176.870 0.219 0.000 0.957 108 L CA -0.931 53.956 54.840 0.078 0.000 0.836 108 L CB 2.345 44.531 42.059 0.212 0.000 1.324 108 L HN -0.218 nan 8.230 nan 0.000 0.406 109 Y N 4.628 124.960 120.300 0.055 0.000 2.406 109 Y HA 0.779 5.331 4.550 0.003 0.000 0.340 109 Y C -1.587 174.341 175.900 0.047 0.000 0.975 109 Y CA -0.956 57.186 58.100 0.070 0.000 1.056 109 Y CB 1.655 40.177 38.460 0.103 0.000 1.210 109 Y HN 0.590 nan 8.280 nan 0.000 0.448 110 L N 6.196 127.258 121.223 -0.269 0.000 2.341 110 L HA 0.567 4.908 4.340 0.002 0.000 0.267 110 L C -0.586 176.084 176.870 -0.333 0.000 1.009 110 L CA -1.130 53.568 54.840 -0.236 0.000 0.819 110 L CB 2.279 44.214 42.059 -0.206 0.000 1.323 110 L HN 0.514 nan 8.230 nan 0.000 0.425 111 I N 1.260 121.743 120.570 -0.145 0.000 2.452 111 I HA -0.013 4.158 4.170 0.002 0.000 0.287 111 I C 1.237 177.357 176.117 0.005 0.000 1.079 111 I CA 0.115 61.407 61.300 -0.013 0.000 1.387 111 I CB 0.730 38.819 38.000 0.148 0.000 1.404 111 I HN 0.720 nan 8.210 nan 0.000 0.522 112 H N 5.674 124.714 119.070 -0.049 0.000 2.353 112 H HA -0.071 4.487 4.556 0.003 0.000 0.300 112 H C -0.371 174.726 175.328 -0.386 0.000 1.090 112 H CA 1.290 57.256 56.048 -0.136 0.000 1.327 112 H CB 0.427 30.240 29.762 0.084 0.000 1.383 112 H HN 0.534 nan 8.280 nan 0.000 0.508 113 W N -1.499 119.933 121.300 0.219 0.000 3.107 113 W HA 0.241 4.903 4.660 0.004 0.000 0.331 113 W C -1.798 174.761 176.519 0.066 0.000 1.204 113 W CA -1.934 55.490 57.345 0.133 0.000 1.184 113 W CB 1.356 30.893 29.460 0.128 0.000 1.421 113 W HN -0.140 nan 8.180 nan 0.000 0.544 114 P HA 0.010 nan 4.420 nan 0.000 0.217 114 P C 1.015 177.971 177.300 -0.572 0.000 1.154 114 P CA 2.134 64.664 63.100 -0.951 0.000 0.841 114 P CB 0.676 30.979 31.700 -2.328 0.000 0.788 115 G N 0.744 109.160 108.800 -0.640 0.000 2.566 115 G HA2 -0.332 3.629 3.960 0.002 0.000 0.280 115 G HA3 -0.332 3.629 3.960 0.002 0.000 0.280 115 G C 0.850 175.419 174.900 -0.551 0.000 1.225 115 G CA 0.855 45.277 45.100 -1.130 0.000 0.966 115 G HN 0.281 nan 8.290 nan 0.000 0.560 116 K N 0.380 120.488 120.400 -0.488 0.000 2.102 116 K HA 0.236 4.557 4.320 0.002 0.000 0.206 116 K C 1.042 177.625 176.600 -0.027 0.000 1.031 116 K CA 1.369 57.553 56.287 -0.172 0.000 0.962 116 K CB 0.147 32.549 32.500 -0.162 0.000 0.811 116 K HN 0.643 nan 8.250 nan 0.000 0.453 117 D N -0.988 119.364 120.400 -0.081 0.000 2.783 117 D HA 0.082 4.723 4.640 0.002 0.000 0.306 117 D C 0.262 176.495 176.300 -0.112 0.000 1.633 117 D CA -0.215 53.723 54.000 -0.102 0.000 0.796 117 D CB 0.053 40.807 40.800 -0.076 0.000 1.230 117 D HN -0.070 nan 8.370 nan 0.000 0.441 118 K N -0.237 120.131 120.400 -0.053 0.000 2.440 118 K HA 0.094 4.416 4.320 0.002 0.000 0.207 118 K C 0.823 177.469 176.600 0.076 0.000 1.112 118 K CA -0.030 56.269 56.287 0.019 0.000 1.036 118 K CB 0.396 32.958 32.500 0.103 0.000 0.935 118 K HN 0.203 nan 8.250 nan 0.000 0.564 119 Y N 0.656 121.005 120.300 0.082 0.000 2.373 119 Y HA 0.041 4.592 4.550 0.002 0.000 0.293 119 Y C 1.527 177.569 175.900 0.237 0.000 1.129 119 Y CA 0.608 58.817 58.100 0.181 0.000 1.226 119 Y CB -0.347 38.227 38.460 0.189 0.000 1.000 119 Y HN -0.198 nan 8.280 nan 0.000 0.549 120 K N 0.585 120.856 120.400 -0.214 0.000 2.057 120 K HA -0.142 4.179 4.320 0.002 0.000 0.206 120 K C 1.528 178.230 176.600 0.170 0.000 1.050 120 K CA 1.604 57.897 56.287 0.010 0.000 0.935 120 K CB -0.211 32.206 32.500 -0.140 0.000 0.715 120 K HN 0.279 nan 8.250 nan 0.000 0.439 121 D N 0.325 120.794 120.400 0.115 0.000 2.117 121 D HA -0.102 4.539 4.640 0.002 0.000 0.197 121 D C 1.887 178.348 176.300 0.268 0.000 0.987 121 D CA 1.317 55.428 54.000 0.184 0.000 0.829 121 D CB -0.298 40.587 40.800 0.142 0.000 0.961 121 D HN 0.140 nan 8.370 nan 0.000 0.460 122 T N 0.307 115.010 114.554 0.249 0.000 2.684 122 T HA -0.184 4.168 4.350 0.002 0.000 0.267 122 T C 1.674 176.539 174.700 0.275 0.000 1.036 122 T CA 0.809 63.057 62.100 0.246 0.000 1.148 122 T CB -0.404 68.632 68.868 0.279 0.000 0.863 122 T HN 0.382 nan 8.240 nan 0.000 0.436 123 W N 2.419 123.802 121.300 0.139 0.000 2.342 123 W HA -0.146 4.516 4.660 0.002 0.000 0.297 123 W C 2.206 178.785 176.519 0.101 0.000 1.213 123 W CA 1.005 58.413 57.345 0.104 0.000 1.251 123 W CB -0.200 29.329 29.460 0.115 0.000 1.136 123 W HN 0.238 nan 8.180 nan 0.000 0.526 124 R N 0.032 120.645 120.500 0.188 0.000 2.096 124 R HA -0.146 4.196 4.340 0.002 0.000 0.235 124 R C 2.467 178.845 176.300 0.130 0.000 1.127 124 R CA 1.577 57.772 56.100 0.158 0.000 0.968 124 R CB -0.791 29.677 30.300 0.280 0.000 0.861 124 R HN 0.116 nan 8.270 nan 0.000 0.440 125 A N 1.340 124.187 122.820 0.044 0.000 1.898 125 A HA -0.109 4.212 4.320 0.002 0.000 0.216 125 A C 2.174 179.607 177.584 -0.253 0.000 1.181 125 A CA 0.958 52.817 52.037 -0.296 0.000 0.620 125 A CB -0.467 18.280 19.000 -0.421 0.000 0.819 125 A HN 0.128 nan 8.150 nan 0.000 0.442 126 L N -0.443 120.631 121.223 -0.248 0.000 2.012 126 L HA -0.238 4.103 4.340 0.002 0.000 0.210 126 L C 2.564 179.170 176.870 -0.440 0.000 1.073 126 L CA 2.204 56.827 54.840 -0.361 0.000 0.748 126 L CB -1.170 40.588 42.059 -0.502 0.000 0.891 126 L HN 0.554 nan 8.230 nan 0.000 0.431 127 E N -0.139 119.742 120.200 -0.532 0.000 2.077 127 E HA -0.253 4.099 4.350 0.002 0.000 0.193 127 E C 2.216 178.743 176.600 -0.121 0.000 0.989 127 E CA 1.073 57.259 56.400 -0.357 0.000 0.800 127 E CB -0.065 29.443 29.700 -0.320 0.000 0.746 127 E HN 0.322 nan 8.360 nan 0.000 0.452 128 K N 1.250 121.590 120.400 -0.101 0.000 2.009 128 K HA -0.180 4.142 4.320 0.002 0.000 0.210 128 K C 2.183 178.713 176.600 -0.117 0.000 1.049 128 K CA 1.151 57.405 56.287 -0.054 0.000 0.929 128 K CB -0.197 32.306 32.500 0.005 0.000 0.714 128 K HN 0.114 nan 8.250 nan 0.000 0.440 129 L N 0.100 121.188 121.223 -0.226 0.000 2.079 129 L HA -0.218 4.123 4.340 0.002 0.000 0.210 129 L C 2.584 179.307 176.870 -0.245 0.000 1.081 129 L CA 1.541 56.177 54.840 -0.339 0.000 0.752 129 L CB -0.672 40.966 42.059 -0.701 0.000 0.896 129 L HN 0.263 nan 8.230 nan 0.000 0.433 130 Y N 1.208 121.333 120.300 -0.292 0.000 2.049 130 Y HA -0.333 4.218 4.550 0.002 0.000 0.277 130 Y C 2.649 178.462 175.900 -0.146 0.000 1.143 130 Y CA 1.822 59.797 58.100 -0.208 0.000 1.115 130 Y CB -0.094 38.238 38.460 -0.213 0.000 0.975 130 Y HN -0.024 nan 8.280 nan 0.000 0.487 131 K N -0.315 120.076 120.400 -0.015 0.000 2.113 131 K HA -0.210 4.111 4.320 0.002 0.000 0.208 131 K C 1.383 177.903 176.600 -0.132 0.000 1.047 131 K CA 1.627 57.877 56.287 -0.062 0.000 0.928 131 K CB -0.262 32.246 32.500 0.014 0.000 0.716 131 K HN 0.389 nan 8.250 nan 0.000 0.446 132 D N -0.697 119.625 120.400 -0.130 0.000 2.371 132 D HA -0.014 4.627 4.640 0.002 0.000 0.221 132 D C 1.118 177.331 176.300 -0.146 0.000 0.986 132 D CA 1.024 54.952 54.000 -0.119 0.000 0.899 132 D CB 0.350 41.091 40.800 -0.098 0.000 0.902 132 D HN 0.455 nan 8.370 nan 0.000 0.530 133 G N 0.852 109.519 108.800 -0.222 0.000 2.157 133 G HA2 -0.336 3.625 3.960 0.002 0.000 0.248 133 G HA3 -0.336 3.625 3.960 0.002 0.000 0.248 133 G C 1.144 175.943 174.900 -0.168 0.000 0.979 133 G CA 0.297 45.258 45.100 -0.232 0.000 0.650 133 G HN 0.354 nan 8.290 nan 0.000 0.529 134 K N -0.431 119.892 120.400 -0.127 0.000 2.361 134 K HA 0.330 4.652 4.320 0.002 0.000 0.196 134 K C 0.800 177.451 176.600 0.085 0.000 1.039 134 K CA 0.811 57.106 56.287 0.014 0.000 1.001 134 K CB 0.382 32.886 32.500 0.006 0.000 0.795 134 K HN 0.566 nan 8.250 nan 0.000 0.495 135 I N -0.020 120.512 120.570 -0.062 0.000 2.534 135 I HA 0.259 4.431 4.170 0.002 0.000 0.288 135 I C 0.646 176.762 176.117 -0.001 0.000 1.077 135 I CA -0.776 60.540 61.300 0.027 0.000 1.051 135 I CB 2.177 40.167 38.000 -0.016 0.000 1.234 135 I HN -0.178 nan 8.210 nan 0.000 0.425 136 R N 3.079 123.602 120.500 0.038 0.000 2.115 136 R HA 0.241 4.583 4.340 0.002 0.000 0.226 136 R C 0.475 176.886 176.300 0.186 0.000 1.100 136 R CA 0.879 56.987 56.100 0.015 0.000 0.980 136 R CB 0.134 30.426 30.300 -0.012 0.000 0.875 136 R HN 0.765 nan 8.270 nan 0.000 0.445 137 A N 0.834 123.769 122.820 0.191 0.000 2.594 137 A HA 0.617 4.939 4.320 0.002 0.000 0.295 137 A C -1.057 176.601 177.584 0.124 0.000 1.071 137 A CA -0.884 51.260 52.037 0.178 0.000 0.685 137 A CB 1.382 20.466 19.000 0.140 0.000 1.285 137 A HN 0.233 nan 8.150 nan 0.000 0.405 138 I N -1.113 119.473 120.570 0.027 0.000 2.730 138 I HA 0.988 5.159 4.170 0.002 0.000 0.298 138 I C 0.071 176.304 176.117 0.193 0.000 1.089 138 I CA -0.681 60.638 61.300 0.032 0.000 1.041 138 I CB 2.247 40.099 38.000 -0.247 0.000 1.235 138 I HN 1.054 nan 8.210 nan 0.000 0.423 139 G N 3.207 112.161 108.800 0.256 0.000 2.650 139 G HA2 0.685 4.647 3.960 0.002 0.000 0.310 139 G HA3 0.685 4.647 3.960 0.002 0.000 0.310 139 G C -1.235 173.661 174.900 -0.006 0.000 1.270 139 G CA -0.077 45.116 45.100 0.155 0.000 0.810 139 G HN 1.252 nan 8.290 nan 0.000 0.493 140 V N -3.185 116.553 119.914 -0.294 0.000 3.167 140 V HA 0.958 5.079 4.120 0.002 0.000 0.310 140 V C -0.569 175.288 176.094 -0.395 0.000 1.207 140 V CA -0.487 61.463 62.300 -0.583 0.000 1.059 140 V CB 1.428 32.309 31.823 -1.570 0.000 1.079 140 V HN 1.493 nan 8.190 nan 0.000 0.446 141 S N 1.404 116.909 115.700 -0.325 0.000 2.575 141 S HA 0.576 5.047 4.470 0.002 0.000 0.278 141 S C -0.203 174.284 174.600 -0.188 0.000 1.139 141 S CA -0.008 58.039 58.200 -0.255 0.000 0.954 141 S CB 0.780 63.774 63.200 -0.343 0.000 1.054 141 S HN 1.334 nan 8.310 nan 0.000 0.483 142 N N 1.444 120.003 118.700 -0.235 0.000 2.776 142 N HA -0.156 4.586 4.740 0.002 0.000 0.250 142 N C -0.965 174.538 175.510 -0.012 0.000 1.112 142 N CA 0.849 53.740 53.050 -0.264 0.000 0.733 142 N CB -1.766 36.178 38.487 -0.905 0.000 1.097 142 N HN 0.615 nan 8.380 nan 0.000 0.558 143 F N 1.154 120.959 119.950 -0.243 0.000 2.394 143 F HA 0.226 4.755 4.527 0.003 0.000 0.340 143 F C 1.539 177.297 175.800 -0.069 0.000 1.105 143 F CA -0.511 57.364 58.000 -0.209 0.000 1.124 143 F CB 0.885 39.729 39.000 -0.260 0.000 1.145 143 F HN -0.185 nan 8.300 nan 0.000 0.505 144 Q N 1.803 121.689 119.800 0.144 0.000 2.237 144 Q HA 0.183 4.525 4.340 0.002 0.000 0.219 144 Q C 1.351 177.215 176.000 -0.227 0.000 0.999 144 Q CA -0.385 55.382 55.803 -0.060 0.000 0.959 144 Q CB 1.207 29.856 28.738 -0.149 0.000 1.173 144 Q HN 0.541 nan 8.270 nan 0.000 0.527 145 V N 0.762 120.513 119.914 -0.272 0.000 2.252 145 V HA -0.357 3.764 4.120 0.002 0.000 0.249 145 V C 2.226 178.051 176.094 -0.449 0.000 1.056 145 V CA 2.754 64.734 62.300 -0.533 0.000 1.022 145 V CB -1.191 30.315 31.823 -0.529 0.000 0.641 145 V HN 0.926 nan 8.190 nan 0.000 0.445 146 H N -0.667 118.185 119.070 -0.363 0.000 2.422 146 H HA -0.204 4.353 4.556 0.002 0.000 0.298 146 H C 2.106 177.281 175.328 -0.256 0.000 1.098 146 H CA 2.201 58.063 56.048 -0.310 0.000 1.315 146 H CB -0.802 28.769 29.762 -0.318 0.000 1.382 146 H HN 0.624 nan 8.280 nan 0.000 0.523 147 H N 0.305 118.910 119.070 -0.776 0.000 2.321 147 H HA -0.038 4.519 4.556 0.002 0.000 0.300 147 H C 2.255 177.500 175.328 -0.140 0.000 1.087 147 H CA 1.436 57.133 56.048 -0.583 0.000 1.319 147 H CB 0.029 29.176 29.762 -1.025 0.000 1.379 147 H HN 0.234 nan 8.280 nan 0.000 0.501 148 L N 0.538 121.777 121.223 0.026 0.000 2.046 148 L HA -0.182 4.160 4.340 0.002 0.000 0.208 148 L C 2.249 179.159 176.870 0.067 0.000 1.077 148 L CA 1.425 56.313 54.840 0.081 0.000 0.747 148 L CB -0.312 41.812 42.059 0.109 0.000 0.896 148 L HN 0.403 nan 8.230 nan 0.000 0.432 149 E N -0.527 119.678 120.200 0.009 0.000 2.106 149 E HA -0.211 4.140 4.350 0.002 0.000 0.192 149 E C 2.116 178.751 176.600 0.058 0.000 0.984 149 E CA 0.664 57.094 56.400 0.051 0.000 0.806 149 E CB -0.017 29.689 29.700 0.009 0.000 0.750 149 E HN 0.323 nan 8.360 nan 0.000 0.458 150 E N 1.012 121.256 120.200 0.073 0.000 2.038 150 E HA -0.190 4.161 4.350 0.002 0.000 0.195 150 E C 2.100 178.772 176.600 0.121 0.000 1.000 150 E CA 0.719 57.188 56.400 0.115 0.000 0.803 150 E CB -0.305 29.523 29.700 0.213 0.000 0.750 150 E HN 0.144 nan 8.360 nan 0.000 0.448 151 L N 0.570 121.896 121.223 0.173 0.000 2.046 151 L HA -0.126 4.216 4.340 0.002 0.000 0.208 151 L C 2.307 179.168 176.870 -0.015 0.000 1.077 151 L CA 1.382 56.272 54.840 0.083 0.000 0.747 151 L CB -0.417 41.644 42.059 0.002 0.000 0.896 151 L HN 0.117 nan 8.230 nan 0.000 0.432 152 L N -0.955 120.267 121.223 -0.001 0.000 2.275 152 L HA -0.174 4.167 4.340 0.002 0.000 0.215 152 L C 2.482 179.368 176.870 0.026 0.000 1.119 152 L CA 0.793 55.633 54.840 0.001 0.000 0.790 152 L CB -0.550 41.519 42.059 0.018 0.000 0.919 152 L HN 0.272 nan 8.230 nan 0.000 0.443 153 K N -0.009 120.412 120.400 0.034 0.000 2.074 153 K HA -0.198 4.123 4.320 0.002 0.000 0.209 153 K C 0.867 177.489 176.600 0.036 0.000 1.048 153 K CA 1.552 57.858 56.287 0.032 0.000 0.926 153 K CB -0.082 32.435 32.500 0.029 0.000 0.713 153 K HN 0.398 nan 8.250 nan 0.000 0.444 154 D N -0.787 119.643 120.400 0.050 0.000 2.469 154 D HA 0.117 4.759 4.640 0.002 0.000 0.213 154 D C -0.201 176.167 176.300 0.114 0.000 1.135 154 D CA 0.005 54.045 54.000 0.066 0.000 0.834 154 D CB 0.683 41.517 40.800 0.056 0.000 1.009 154 D HN 0.079 nan 8.370 nan 0.000 0.507 155 A N 1.062 123.960 122.820 0.130 0.000 2.440 155 A HA 0.132 4.454 4.320 0.002 0.000 0.251 155 A C 1.158 178.853 177.584 0.186 0.000 1.089 155 A CA -0.017 52.168 52.037 0.246 0.000 0.779 155 A CB 0.852 19.981 19.000 0.214 0.000 1.022 155 A HN -0.031 nan 8.150 nan 0.000 0.492 156 E N 1.428 121.747 120.200 0.198 0.000 2.060 156 E HA 0.047 4.398 4.350 0.002 0.000 0.189 156 E C -0.205 176.465 176.600 0.116 0.000 0.974 156 E CA 0.736 57.205 56.400 0.116 0.000 0.808 156 E CB 0.040 29.786 29.700 0.077 0.000 0.768 156 E HN 0.740 nan 8.360 nan 0.000 0.453 157 I N 1.838 122.511 120.570 0.172 0.000 2.354 157 I HA 0.161 4.332 4.170 0.002 0.000 0.292 157 I C -0.012 176.312 176.117 0.345 0.000 0.989 157 I CA -0.738 60.646 61.300 0.141 0.000 1.188 157 I CB 1.525 39.473 38.000 -0.087 0.000 1.342 157 I HN -0.102 nan 8.210 nan 0.000 0.457 158 K N 8.338 128.866 120.400 0.213 0.000 2.326 158 K HA 0.314 4.636 4.320 0.002 0.000 0.275 158 K C -2.327 174.498 176.600 0.374 0.000 1.018 158 K CA -1.299 55.091 56.287 0.171 0.000 0.962 158 K CB 0.805 33.255 32.500 -0.085 0.000 0.953 158 K HN 0.222 nan 8.250 nan 0.000 0.475 159 P HA -0.030 nan 4.420 nan 0.000 0.269 159 P C -0.199 177.198 177.300 0.162 0.000 1.209 159 P CA 0.223 63.399 63.100 0.127 0.000 0.776 159 P CB 0.678 32.157 31.700 -0.368 0.000 0.876 160 M N 0.743 120.380 119.600 0.062 0.000 2.534 160 M HA 0.096 4.578 4.480 0.002 0.000 0.263 160 M C 0.266 176.523 176.300 -0.071 0.000 1.152 160 M CA 0.817 56.043 55.300 -0.124 0.000 1.145 160 M CB 0.392 32.819 32.600 -0.289 0.000 1.333 160 M HN 0.045 nan 8.290 nan 0.000 0.477 161 V N 0.534 120.417 119.914 -0.053 0.000 2.841 161 V HA 0.395 4.516 4.120 0.002 0.000 0.310 161 V C -1.274 174.757 176.094 -0.105 0.000 1.090 161 V CA -0.971 61.287 62.300 -0.070 0.000 0.930 161 V CB 2.167 33.965 31.823 -0.040 0.000 1.014 161 V HN 0.161 nan 8.190 nan 0.000 0.425 162 N N 2.965 121.602 118.700 -0.105 0.000 2.531 162 N HA 0.270 5.011 4.740 0.002 0.000 0.268 162 N C -0.813 174.641 175.510 -0.092 0.000 1.023 162 N CA -0.366 52.607 53.050 -0.128 0.000 0.896 162 N CB 1.784 40.214 38.487 -0.095 0.000 1.233 162 N HN 0.783 nan 8.380 nan 0.000 0.512 163 Q N 3.328 123.069 119.800 -0.099 0.000 2.322 163 Q HA 0.495 4.836 4.340 0.002 0.000 0.256 163 Q C -0.864 175.105 176.000 -0.052 0.000 0.960 163 Q CA -0.611 55.164 55.803 -0.047 0.000 0.934 163 Q CB 0.707 29.422 28.738 -0.038 0.000 1.200 163 Q HN 0.500 nan 8.270 nan 0.000 0.435 164 V N 0.628 120.562 119.914 0.033 0.000 2.962 164 V HA 0.508 4.630 4.120 0.002 0.000 0.313 164 V C -0.542 175.696 176.094 0.239 0.000 1.099 164 V CA -1.206 61.128 62.300 0.058 0.000 0.971 164 V CB 1.768 33.616 31.823 0.043 0.000 1.028 164 V HN 0.872 nan 8.190 nan 0.000 0.430 165 E N 2.048 122.427 120.200 0.299 0.000 2.465 165 E HA 0.327 4.679 4.350 0.002 0.000 0.260 165 E C -1.435 175.333 176.600 0.280 0.000 0.980 165 E CA -0.012 56.671 56.400 0.471 0.000 0.927 165 E CB 0.477 30.486 29.700 0.515 0.000 0.934 165 E HN 0.753 nan 8.360 nan 0.000 0.459 166 F N 5.481 125.452 119.950 0.035 0.000 2.623 166 F HA 0.370 4.898 4.527 0.002 0.000 0.323 166 F C -1.584 174.258 175.800 0.069 0.000 1.158 166 F CA -0.388 57.581 58.000 -0.051 0.000 1.030 166 F CB 1.076 40.101 39.000 0.042 0.000 1.280 166 F HN 0.729 nan 8.300 nan 0.000 0.474 167 H N 2.860 121.677 119.070 -0.421 0.000 2.935 167 H HA 0.380 4.937 4.556 0.002 0.000 0.297 167 H C -3.019 172.116 175.328 -0.322 0.000 1.423 167 H CA -2.048 53.836 56.048 -0.273 0.000 1.161 167 H CB 0.395 30.079 29.762 -0.130 0.000 1.841 167 H HN 0.094 nan 8.280 nan 0.000 0.506 168 P HA -0.116 nan 4.420 nan 0.000 0.220 168 P C 0.932 178.192 177.300 -0.065 0.000 1.144 168 P CA 1.137 63.951 63.100 -0.475 0.000 0.800 168 P CB 0.222 31.521 31.700 -0.667 0.000 0.772 169 R N -1.379 119.251 120.500 0.216 0.000 2.317 169 R HA 0.252 4.594 4.340 0.002 0.000 0.208 169 R C 0.605 177.017 176.300 0.187 0.000 0.914 169 R CA 0.088 56.302 56.100 0.191 0.000 1.060 169 R CB -0.036 30.355 30.300 0.151 0.000 1.015 169 R HN 0.263 nan 8.270 nan 0.000 0.498 170 L N 1.758 123.003 121.223 0.038 0.000 2.457 170 L HA 0.152 4.493 4.340 0.002 0.000 0.259 170 L C 0.390 177.241 176.870 -0.033 0.000 1.377 170 L CA 0.184 54.980 54.840 -0.074 0.000 0.887 170 L CB 1.442 43.316 42.059 -0.309 0.000 1.085 170 L HN 0.014 nan 8.230 nan 0.000 0.509 171 T N -2.236 112.385 114.554 0.113 0.000 3.129 171 T HA 0.022 4.374 4.350 0.002 0.000 0.251 171 T C 0.825 175.735 174.700 0.350 0.000 1.117 171 T CA -0.063 62.197 62.100 0.266 0.000 1.034 171 T CB 0.048 69.091 68.868 0.292 0.000 0.968 171 T HN 0.565 nan 8.240 nan 0.000 0.526 172 Q N 0.705 120.643 119.800 0.229 0.000 2.435 172 Q HA -0.233 4.109 4.340 0.002 0.000 0.286 172 Q C 0.955 177.007 176.000 0.086 0.000 1.229 172 Q CA 0.751 56.649 55.803 0.159 0.000 0.884 172 Q CB -1.459 27.390 28.738 0.186 0.000 1.245 172 Q HN 0.672 nan 8.270 nan 0.000 0.488 173 K N 0.782 121.231 120.400 0.081 0.000 1.987 173 K HA -0.208 4.113 4.320 0.002 0.000 0.216 173 K C 1.764 178.379 176.600 0.026 0.000 1.051 173 K CA 1.970 58.280 56.287 0.038 0.000 0.942 173 K CB -0.047 32.482 32.500 0.048 0.000 0.722 173 K HN 0.452 nan 8.250 nan 0.000 0.444 174 E N 0.733 120.956 120.200 0.039 0.000 2.070 174 E HA -0.231 4.120 4.350 0.002 0.000 0.197 174 E C 2.079 178.715 176.600 0.061 0.000 1.004 174 E CA 1.089 57.515 56.400 0.044 0.000 0.805 174 E CB -0.189 29.530 29.700 0.033 0.000 0.744 174 E HN 0.110 nan 8.360 nan 0.000 0.451 175 L N 1.407 122.658 121.223 0.047 0.000 2.093 175 L HA -0.140 4.202 4.340 0.002 0.000 0.208 175 L C 2.214 179.115 176.870 0.051 0.000 1.085 175 L CA 1.602 56.477 54.840 0.058 0.000 0.755 175 L CB -0.235 41.844 42.059 0.033 0.000 0.904 175 L HN -0.046 nan 8.230 nan 0.000 0.435 176 R N -0.417 120.074 120.500 -0.016 0.000 2.083 176 R HA -0.175 4.166 4.340 0.002 0.000 0.237 176 R C 1.914 178.193 176.300 -0.035 0.000 1.137 176 R CA 1.735 57.788 56.100 -0.079 0.000 0.951 176 R CB -0.559 29.648 30.300 -0.155 0.000 0.851 176 R HN 0.430 nan 8.270 nan 0.000 0.434 177 D N -0.415 119.986 120.400 0.001 0.000 2.117 177 D HA -0.190 4.452 4.640 0.002 0.000 0.197 177 D C 1.611 177.930 176.300 0.031 0.000 0.987 177 D CA 1.155 55.163 54.000 0.013 0.000 0.829 177 D CB -0.334 40.486 40.800 0.034 0.000 0.961 177 D HN 0.255 nan 8.370 nan 0.000 0.460 178 Y N 0.877 121.157 120.300 -0.034 0.000 2.133 178 Y HA -0.212 4.340 4.550 0.003 0.000 0.287 178 Y C 2.397 178.275 175.900 -0.038 0.000 1.134 178 Y CA 1.329 59.411 58.100 -0.030 0.000 1.133 178 Y CB -0.459 37.987 38.460 -0.024 0.000 0.987 178 Y HN -0.028 nan 8.280 nan 0.000 0.502 179 C N 0.801 120.112 119.300 0.018 0.000 2.413 179 C HA -0.172 4.289 4.460 0.002 0.000 0.276 179 C C 2.656 177.563 174.990 -0.138 0.000 1.236 179 C CA 1.641 60.617 59.018 -0.071 0.000 1.735 179 C CB -1.073 26.667 27.740 0.000 0.000 2.031 179 C HN 0.580 nan 8.230 nan 0.000 0.474 180 K N 1.454 121.793 120.400 -0.101 0.000 2.044 180 K HA -0.094 4.227 4.320 0.002 0.000 0.210 180 K C 2.004 178.534 176.600 -0.116 0.000 1.049 180 K CA 2.136 58.371 56.287 -0.087 0.000 0.927 180 K CB -0.990 31.474 32.500 -0.060 0.000 0.713 180 K HN 0.408 nan 8.250 nan 0.000 0.443 181 G N -0.296 108.408 108.800 -0.160 0.000 2.462 181 G HA2 -0.227 3.734 3.960 0.002 0.000 0.220 181 G HA3 -0.227 3.734 3.960 0.002 0.000 0.220 181 G C 1.304 176.066 174.900 -0.229 0.000 1.121 181 G CA 0.601 45.591 45.100 -0.183 0.000 0.758 181 G HN 0.336 nan 8.290 nan 0.000 0.559 182 Q N -0.642 118.975 119.800 -0.305 0.000 2.356 182 Q HA 0.173 4.514 4.340 0.002 0.000 0.205 182 Q C 1.726 177.626 176.000 -0.167 0.000 0.901 182 Q CA 0.623 56.254 55.803 -0.286 0.000 0.938 182 Q CB 0.619 29.110 28.738 -0.411 0.000 1.081 182 Q HN 0.524 nan 8.270 nan 0.000 0.517 183 G N 1.780 110.511 108.800 -0.114 0.000 2.147 183 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 183 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 183 G C 0.098 175.020 174.900 0.036 0.000 1.005 183 G CA 0.110 45.190 45.100 -0.035 0.000 0.713 183 G HN 0.318 nan 8.290 nan 0.000 0.515 184 I N 0.525 121.085 120.570 -0.018 0.000 2.321 184 I HA 0.321 4.493 4.170 0.002 0.000 0.291 184 I C 0.524 176.616 176.117 -0.041 0.000 0.998 184 I CA -0.911 60.390 61.300 0.002 0.000 1.227 184 I CB 1.563 39.550 38.000 -0.022 0.000 1.368 184 I HN 0.096 nan 8.210 nan 0.000 0.466 185 Q N 6.063 125.827 119.800 -0.059 0.000 2.293 185 Q HA 0.289 4.630 4.340 0.002 0.000 0.263 185 Q C -1.065 174.874 176.000 -0.102 0.000 1.002 185 Q CA -0.163 55.581 55.803 -0.098 0.000 0.910 185 Q CB 1.062 29.708 28.738 -0.153 0.000 1.185 185 Q HN 0.559 nan 8.270 nan 0.000 0.401 186 L N 3.581 124.738 121.223 -0.110 0.000 2.397 186 L HA 0.349 4.690 4.340 0.002 0.000 0.271 186 L C -0.287 176.511 176.870 -0.120 0.000 1.148 186 L CA 0.525 55.285 54.840 -0.132 0.000 0.825 186 L CB 0.869 42.802 42.059 -0.210 0.000 1.117 186 L HN 0.790 nan 8.230 nan 0.000 0.456 187 E N 3.009 123.157 120.200 -0.086 0.000 2.292 187 E HA 0.622 4.973 4.350 0.002 0.000 0.272 187 E C -1.553 175.074 176.600 0.045 0.000 0.881 187 E CA -1.072 55.313 56.400 -0.025 0.000 0.754 187 E CB 1.737 31.430 29.700 -0.011 0.000 1.201 187 E HN 0.707 nan 8.360 nan 0.000 0.425 188 A N 4.327 127.219 122.820 0.120 0.000 2.316 188 A HA 0.220 4.542 4.320 0.002 0.000 0.311 188 A C -1.060 176.674 177.584 0.250 0.000 1.339 188 A CA -0.443 51.750 52.037 0.259 0.000 0.960 188 A CB -0.204 19.066 19.000 0.450 0.000 1.152 188 A HN 0.675 nan 8.150 nan 0.000 0.547 189 W N 2.908 124.260 121.300 0.087 0.000 2.261 189 W HA 0.372 5.033 4.660 0.001 0.000 0.323 189 W C 0.518 177.066 176.519 0.049 0.000 1.243 189 W CA 0.833 58.199 57.345 0.036 0.000 1.210 189 W CB 0.521 29.961 29.460 -0.033 0.000 1.149 189 W HN 0.886 nan 8.180 nan 0.000 0.562 190 S N 5.002 120.089 115.700 -1.021 0.000 3.477 190 S HA -0.187 4.284 4.470 0.002 0.000 0.371 190 S C -1.350 173.135 174.600 -0.192 0.000 0.965 190 S CA 0.760 58.446 58.200 -0.857 0.000 1.239 190 S CB -1.025 61.223 63.200 -1.587 0.000 0.918 190 S HN 0.660 nan 8.310 nan 0.000 0.498 191 P HA -0.035 nan 4.420 nan 0.000 0.222 191 P C 0.910 178.262 177.300 0.086 0.000 1.147 191 P CA 0.805 63.975 63.100 0.118 0.000 0.790 191 P CB 0.038 31.816 31.700 0.130 0.000 0.780 192 L N -1.338 119.892 121.223 0.011 0.000 2.628 192 L HA 0.312 4.653 4.340 0.002 0.000 0.229 192 L C 1.532 178.337 176.870 -0.108 0.000 1.137 192 L CA -0.118 54.707 54.840 -0.026 0.000 0.909 192 L CB -0.596 41.457 42.059 -0.010 0.000 1.137 192 L HN -0.095 nan 8.230 nan 0.000 0.470 193 M N 1.165 120.665 119.600 -0.166 0.000 2.576 193 M HA -0.344 4.137 4.480 0.002 0.000 0.200 193 M C 0.044 176.235 176.300 -0.181 0.000 0.487 193 M CA 0.637 55.736 55.300 -0.334 0.000 0.553 193 M CB -1.138 31.079 32.600 -0.637 0.000 2.042 193 M HN 0.540 nan 8.290 nan 0.000 0.758 194 Q N -2.000 117.743 119.800 -0.095 0.000 2.434 194 Q HA -0.243 4.098 4.340 0.002 0.000 0.299 194 Q C 0.952 176.929 176.000 -0.039 0.000 1.286 194 Q CA 1.112 56.903 55.803 -0.019 0.000 0.872 194 Q CB -2.304 26.453 28.738 0.030 0.000 1.193 194 Q HN 1.328 nan 8.270 nan 0.000 0.466 195 G N -0.682 108.084 108.800 -0.057 0.000 2.179 195 G HA2 -0.380 3.581 3.960 0.002 0.000 0.260 195 G HA3 -0.380 3.581 3.960 0.002 0.000 0.260 195 G C 0.539 175.401 174.900 -0.063 0.000 0.977 195 G CA 0.521 45.590 45.100 -0.051 0.000 0.641 195 G HN 0.495 nan 8.290 nan 0.000 0.533 196 Q N -0.665 119.081 119.800 -0.090 0.000 2.488 196 Q HA 0.302 4.644 4.340 0.002 0.000 0.211 196 Q C 2.090 178.031 176.000 -0.098 0.000 0.967 196 Q CA 0.646 56.395 55.803 -0.090 0.000 0.926 196 Q CB 0.071 28.746 28.738 -0.105 0.000 0.992 196 Q HN 0.650 nan 8.270 nan 0.000 0.506 197 L N -0.125 121.032 121.223 -0.109 0.000 2.728 197 L HA 0.058 4.399 4.340 0.002 0.000 0.238 197 L C 1.466 178.292 176.870 -0.074 0.000 1.143 197 L CA -0.182 54.596 54.840 -0.103 0.000 0.937 197 L CB 0.241 42.218 42.059 -0.137 0.000 1.225 197 L HN 0.180 nan 8.230 nan 0.000 0.507 198 L N 0.168 121.356 121.223 -0.058 0.000 2.129 198 L HA -0.196 4.146 4.340 0.002 0.000 0.212 198 L C 1.345 178.193 176.870 -0.036 0.000 1.087 198 L CA 1.989 56.804 54.840 -0.041 0.000 0.757 198 L CB -0.177 41.863 42.059 -0.031 0.000 0.896 198 L HN 0.256 nan 8.230 nan 0.000 0.434 199 D N -1.144 119.233 120.400 -0.038 0.000 2.395 199 D HA 0.024 4.666 4.640 0.002 0.000 0.213 199 D C 0.219 176.496 176.300 -0.037 0.000 1.110 199 D CA -0.090 53.890 54.000 -0.033 0.000 0.835 199 D CB -0.363 40.420 40.800 -0.027 0.000 0.965 199 D HN 0.421 nan 8.370 nan 0.000 0.505 200 N N 2.071 120.743 118.700 -0.048 0.000 2.412 200 N HA -0.088 4.654 4.740 0.002 0.000 0.258 200 N C 0.951 176.434 175.510 -0.045 0.000 1.236 200 N CA 0.484 53.503 53.050 -0.052 0.000 0.882 200 N CB 1.174 39.617 38.487 -0.073 0.000 1.066 200 N HN 0.096 nan 8.380 nan 0.000 0.465 201 E N 2.551 122.729 120.200 -0.037 0.000 2.077 201 E HA -0.143 4.208 4.350 0.002 0.000 0.193 201 E C 1.670 178.251 176.600 -0.031 0.000 0.989 201 E CA 1.142 57.524 56.400 -0.030 0.000 0.800 201 E CB 0.146 29.832 29.700 -0.024 0.000 0.746 201 E HN 0.511 nan 8.360 nan 0.000 0.452 202 V N 1.659 121.550 119.914 -0.038 0.000 2.295 202 V HA -0.248 3.873 4.120 0.002 0.000 0.246 202 V C 2.378 178.448 176.094 -0.040 0.000 1.049 202 V CA 1.475 63.752 62.300 -0.038 0.000 1.024 202 V CB -0.461 31.333 31.823 -0.047 0.000 0.648 202 V HN 0.230 nan 8.190 nan 0.000 0.447 203 L N -0.425 120.762 121.223 -0.059 0.000 2.056 203 L HA -0.153 4.189 4.340 0.002 0.000 0.207 203 L C 2.636 179.490 176.870 -0.026 0.000 1.078 203 L CA 1.838 56.645 54.840 -0.055 0.000 0.749 203 L CB -1.059 40.947 42.059 -0.087 0.000 0.901 203 L HN 0.331 nan 8.230 nan 0.000 0.433 204 T N -1.013 113.523 114.554 -0.030 0.000 2.720 204 T HA -0.207 4.144 4.350 0.002 0.000 0.268 204 T C 1.951 176.641 174.700 -0.018 0.000 1.037 204 T CA 1.161 63.247 62.100 -0.023 0.000 1.144 204 T CB -0.124 68.728 68.868 -0.026 0.000 0.864 204 T HN 0.325 nan 8.240 nan 0.000 0.444 205 Q N 0.183 119.972 119.800 -0.017 0.000 2.084 205 Q HA -0.010 4.331 4.340 0.002 0.000 0.202 205 Q C 2.469 178.462 176.000 -0.011 0.000 0.978 205 Q CA 1.116 56.908 55.803 -0.018 0.000 0.844 205 Q CB -0.361 28.367 28.738 -0.017 0.000 0.898 205 Q HN 0.555 nan 8.270 nan 0.000 0.426 206 I N 0.632 121.211 120.570 0.016 0.000 2.179 206 I HA -0.275 3.896 4.170 0.002 0.000 0.242 206 I C 2.500 178.684 176.117 0.111 0.000 1.088 206 I CA 1.047 62.393 61.300 0.076 0.000 1.357 206 I CB -0.498 37.570 38.000 0.114 0.000 1.051 206 I HN 0.080 nan 8.210 nan 0.000 0.409 207 A N 0.688 123.544 122.820 0.061 0.000 1.865 207 A HA -0.276 4.045 4.320 0.002 0.000 0.217 207 A C 2.198 179.772 177.584 -0.017 0.000 1.191 207 A CA 2.078 54.129 52.037 0.022 0.000 0.623 207 A CB -0.800 18.193 19.000 -0.012 0.000 0.826 207 A HN 0.468 nan 8.150 nan 0.000 0.444 208 E N -0.437 119.746 120.200 -0.030 0.000 2.065 208 E HA -0.280 4.071 4.350 0.002 0.000 0.201 208 E C 2.160 178.716 176.600 -0.073 0.000 1.016 208 E CA 1.606 57.978 56.400 -0.047 0.000 0.818 208 E CB -0.247 29.429 29.700 -0.041 0.000 0.749 208 E HN 0.634 nan 8.360 nan 0.000 0.453 209 K N 0.572 120.909 120.400 -0.105 0.000 2.044 209 K HA -0.217 4.104 4.320 0.002 0.000 0.210 209 K C 1.792 178.230 176.600 -0.269 0.000 1.049 209 K CA 1.582 57.746 56.287 -0.205 0.000 0.927 209 K CB -0.167 32.161 32.500 -0.286 0.000 0.713 209 K HN 0.317 nan 8.250 nan 0.000 0.443 210 H N 0.574 119.619 119.070 -0.043 0.000 2.547 210 H HA 0.089 4.646 4.556 0.002 0.000 0.266 210 H C 0.085 175.299 175.328 -0.190 0.000 0.988 210 H CA 0.379 56.368 56.048 -0.098 0.000 1.147 210 H CB -0.230 29.448 29.762 -0.140 0.000 1.365 210 H HN 0.392 nan 8.280 nan 0.000 0.589 211 N N 1.341 120.000 118.700 -0.068 0.000 2.740 211 N HA -0.150 4.591 4.740 0.002 0.000 0.248 211 N C -0.532 174.883 175.510 -0.157 0.000 1.062 211 N CA 0.481 53.477 53.050 -0.091 0.000 0.704 211 N CB -0.147 38.299 38.487 -0.068 0.000 0.968 211 N HN 0.276 nan 8.380 nan 0.000 0.547 212 K N 0.025 120.309 120.400 -0.193 0.000 2.378 212 K HA 0.450 4.772 4.320 0.002 0.000 0.244 212 K C 0.385 176.902 176.600 -0.139 0.000 1.039 212 K CA -0.467 55.660 56.287 -0.268 0.000 0.863 212 K CB 1.448 33.589 32.500 -0.599 0.000 1.326 212 K HN 0.157 nan 8.250 nan 0.000 0.460 213 S N -1.023 114.614 115.700 -0.104 0.000 2.645 213 S HA 0.172 4.643 4.470 0.002 0.000 0.266 213 S C 1.383 175.967 174.600 -0.026 0.000 1.258 213 S CA -0.686 57.487 58.200 -0.045 0.000 0.990 213 S CB 0.837 64.029 63.200 -0.014 0.000 0.967 213 S HN 0.222 nan 8.310 nan 0.000 0.556 214 V N 1.519 121.424 119.914 -0.014 0.000 2.407 214 V HA -0.139 3.982 4.120 0.002 0.000 0.248 214 V C 2.946 179.047 176.094 0.011 0.000 1.055 214 V CA 2.279 64.574 62.300 -0.009 0.000 1.049 214 V CB -1.737 30.072 31.823 -0.023 0.000 0.662 214 V HN 1.004 nan 8.190 nan 0.000 0.455 215 A N -0.857 121.975 122.820 0.021 0.000 1.902 215 A HA -0.308 4.013 4.320 0.002 0.000 0.217 215 A C 2.168 179.808 177.584 0.093 0.000 1.181 215 A CA 2.058 54.125 52.037 0.050 0.000 0.623 215 A CB -0.490 18.542 19.000 0.054 0.000 0.818 215 A HN 0.617 nan 8.150 nan 0.000 0.443 216 Q N -0.558 119.290 119.800 0.080 0.000 2.061 216 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 216 Q C 2.184 178.332 176.000 0.246 0.000 0.984 216 Q CA 1.777 57.655 55.803 0.124 0.000 0.846 216 Q CB -0.420 28.319 28.738 0.002 0.000 0.902 216 Q HN 0.495 nan 8.270 nan 0.000 0.421 217 V N 1.266 121.295 119.914 0.193 0.000 2.255 217 V HA -0.309 3.812 4.120 0.002 0.000 0.247 217 V C 2.182 178.394 176.094 0.196 0.000 1.051 217 V CA 1.881 64.328 62.300 0.245 0.000 1.018 217 V CB -0.602 31.307 31.823 0.144 0.000 0.641 217 V HN 0.383 nan 8.190 nan 0.000 0.445 218 I N -0.429 120.214 120.570 0.122 0.000 2.151 218 I HA -0.301 3.870 4.170 0.002 0.000 0.243 218 I C 2.343 178.635 176.117 0.291 0.000 1.080 218 I CA 1.782 63.170 61.300 0.146 0.000 1.339 218 I CB -0.433 37.602 38.000 0.058 0.000 1.039 218 I HN 0.278 nan 8.210 nan 0.000 0.409 219 L N -0.019 121.340 121.223 0.227 0.000 2.109 219 L HA -0.157 4.184 4.340 0.002 0.000 0.207 219 L C 2.728 179.704 176.870 0.178 0.000 1.086 219 L CA 0.852 55.830 54.840 0.230 0.000 0.760 219 L CB -0.510 41.709 42.059 0.268 0.000 0.910 219 L HN 0.156 nan 8.230 nan 0.000 0.437 220 R N -0.077 120.490 120.500 0.112 0.000 2.096 220 R HA -0.242 4.099 4.340 0.002 0.000 0.235 220 R C 2.045 178.337 176.300 -0.012 0.000 1.127 220 R CA 1.638 57.683 56.100 -0.091 0.000 0.968 220 R CB -0.819 29.288 30.300 -0.322 0.000 0.861 220 R HN 0.435 nan 8.270 nan 0.000 0.440 221 W N 1.549 122.805 121.300 -0.073 0.000 2.335 221 W HA -0.187 4.474 4.660 0.002 0.000 0.311 221 W C 1.303 177.854 176.519 0.053 0.000 1.213 221 W CA 1.984 59.294 57.345 -0.058 0.000 1.274 221 W CB -0.324 29.137 29.460 0.002 0.000 1.148 221 W HN 0.144 nan 8.180 nan 0.000 0.498 222 D N 0.510 121.068 120.400 0.263 0.000 2.126 222 D HA -0.264 4.377 4.640 0.002 0.000 0.190 222 D C 2.276 178.593 176.300 0.028 0.000 1.001 222 D CA 2.419 56.544 54.000 0.207 0.000 0.841 222 D CB -1.017 39.966 40.800 0.304 0.000 0.949 222 D HN 0.271 nan 8.370 nan 0.000 0.446 223 L N 0.308 121.513 121.223 -0.028 0.000 2.083 223 L HA -0.163 4.178 4.340 0.002 0.000 0.209 223 L C 2.455 179.141 176.870 -0.306 0.000 1.083 223 L CA 1.052 55.778 54.840 -0.191 0.000 0.752 223 L CB -0.392 41.545 42.059 -0.203 0.000 0.899 223 L HN 0.040 nan 8.230 nan 0.000 0.433 224 Q N -1.193 118.436 119.800 -0.286 0.000 2.311 224 Q HA -0.102 4.239 4.340 0.002 0.000 0.203 224 Q C 1.652 177.452 176.000 -0.333 0.000 0.954 224 Q CA 0.559 56.170 55.803 -0.321 0.000 0.885 224 Q CB 0.127 28.674 28.738 -0.319 0.000 0.963 224 Q HN 0.554 nan 8.270 nan 0.000 0.471 225 H N -0.611 118.290 119.070 -0.281 0.000 2.547 225 H HA 0.098 4.655 4.556 0.002 0.000 0.266 225 H C 1.049 176.268 175.328 -0.181 0.000 0.988 225 H CA 0.867 56.755 56.048 -0.266 0.000 1.147 225 H CB 0.359 29.887 29.762 -0.389 0.000 1.365 225 H HN 0.408 nan 8.280 nan 0.000 0.589 226 G N 0.927 109.693 108.800 -0.057 0.000 2.198 226 G HA2 -0.249 3.712 3.960 0.002 0.000 0.257 226 G HA3 -0.249 3.712 3.960 0.002 0.000 0.257 226 G C -0.121 174.946 174.900 0.278 0.000 1.042 226 G CA 0.447 45.593 45.100 0.075 0.000 0.791 226 G HN 0.239 nan 8.290 nan 0.000 0.502 227 V N 0.595 120.610 119.914 0.169 0.000 2.384 227 V HA 0.488 4.610 4.120 0.002 0.000 0.287 227 V C 1.032 177.288 176.094 0.269 0.000 1.020 227 V CA -0.920 61.422 62.300 0.070 0.000 0.850 227 V CB 1.786 33.442 31.823 -0.278 0.000 0.987 227 V HN 0.265 nan 8.190 nan 0.000 0.436 228 V N 4.253 124.297 119.914 0.217 0.000 2.740 228 V HA 0.265 4.386 4.120 0.002 0.000 0.303 228 V C 0.609 176.778 176.094 0.124 0.000 1.054 228 V CA 0.602 63.019 62.300 0.194 0.000 1.106 228 V CB 1.441 33.222 31.823 -0.069 0.000 0.957 228 V HN 0.982 nan 8.190 nan 0.000 0.486 229 T N 5.068 119.673 114.554 0.084 0.000 2.916 229 T HA 0.678 5.030 4.350 0.002 0.000 0.298 229 T C -0.691 173.896 174.700 -0.189 0.000 1.031 229 T CA -0.540 61.550 62.100 -0.017 0.000 0.993 229 T CB 0.895 69.763 68.868 -0.000 0.000 1.045 229 T HN 0.599 nan 8.240 nan 0.000 0.454 230 I N 2.926 123.441 120.570 -0.092 0.000 2.871 230 I HA 0.464 4.636 4.170 0.002 0.000 0.284 230 I C -2.744 173.373 176.117 0.001 0.000 1.390 230 I CA -2.336 58.937 61.300 -0.045 0.000 0.958 230 I CB 1.285 39.348 38.000 0.104 0.000 1.618 230 I HN 0.268 nan 8.210 nan 0.000 0.595 231 P HA 0.036 nan 4.420 nan 0.000 0.268 231 P C -0.595 176.732 177.300 0.045 0.000 1.205 231 P CA -0.036 63.064 63.100 -0.001 0.000 0.771 231 P CB 1.013 32.705 31.700 -0.013 0.000 0.858 232 K N 2.000 122.406 120.400 0.011 0.000 2.234 232 K HA 0.393 4.715 4.320 0.002 0.000 0.282 232 K C -0.803 175.723 176.600 -0.124 0.000 1.039 232 K CA -0.132 56.068 56.287 -0.144 0.000 0.928 232 K CB 0.272 32.447 32.500 -0.541 0.000 1.039 232 K HN 0.360 nan 8.250 nan 0.000 0.470 233 S N 3.406 119.035 115.700 -0.118 0.000 2.533 233 S HA 0.272 4.743 4.470 0.002 0.000 0.271 233 S C 0.581 175.097 174.600 -0.141 0.000 1.143 233 S CA -0.822 57.308 58.200 -0.118 0.000 0.891 233 S CB 1.135 64.296 63.200 -0.065 0.000 1.105 233 S HN 0.734 nan 8.310 nan 0.000 0.468 234 I N 0.206 120.690 120.570 -0.144 0.000 2.729 234 I HA 0.393 4.564 4.170 0.002 0.000 0.256 234 I C 0.246 176.292 176.117 -0.118 0.000 1.115 234 I CA 0.108 61.332 61.300 -0.127 0.000 1.446 234 I CB -0.089 37.844 38.000 -0.112 0.000 1.176 234 I HN 0.236 nan 8.210 nan 0.000 0.446 235 K N 2.145 122.458 120.400 -0.146 0.000 2.249 235 K HA 0.104 4.425 4.320 0.002 0.000 0.280 235 K C 0.762 177.253 176.600 -0.180 0.000 1.033 235 K CA -0.091 56.113 56.287 -0.137 0.000 0.946 235 K CB 1.695 34.104 32.500 -0.152 0.000 1.005 235 K HN 0.160 nan 8.250 nan 0.000 0.469 236 E N 2.450 122.603 120.200 -0.079 0.000 2.130 236 E HA -0.292 4.059 4.350 0.002 0.000 0.196 236 E C 1.670 178.249 176.600 -0.035 0.000 0.998 236 E CA 1.458 57.828 56.400 -0.050 0.000 0.806 236 E CB 0.084 29.786 29.700 0.003 0.000 0.738 236 E HN 0.749 nan 8.360 nan 0.000 0.459 237 H N -0.798 118.277 119.070 0.008 0.000 2.428 237 H HA -0.039 4.518 4.556 0.002 0.000 0.296 237 H C 2.088 177.435 175.328 0.032 0.000 1.062 237 H CA 1.314 57.372 56.048 0.018 0.000 1.350 237 H CB -0.135 29.633 29.762 0.009 0.000 1.403 237 H HN -0.002 nan 8.280 nan 0.000 0.533 238 R N 1.420 121.557 120.500 -0.605 0.000 2.080 238 R HA 0.112 4.453 4.340 0.002 0.000 0.222 238 R C 2.636 178.892 176.300 -0.073 0.000 1.107 238 R CA 1.019 56.917 56.100 -0.337 0.000 0.980 238 R CB -0.734 29.293 30.300 -0.456 0.000 0.879 238 R HN 0.384 nan 8.270 nan 0.000 0.439 239 I N 0.342 120.867 120.570 -0.075 0.000 2.145 239 I HA -0.349 3.823 4.170 0.002 0.000 0.244 239 I C 2.070 178.309 176.117 0.204 0.000 1.075 239 I CA 1.675 62.999 61.300 0.040 0.000 1.332 239 I CB -0.345 37.580 38.000 -0.126 0.000 1.033 239 I HN 0.161 nan 8.210 nan 0.000 0.410 240 I N 0.281 120.927 120.570 0.126 0.000 2.179 240 I HA -0.290 3.881 4.170 0.002 0.000 0.242 240 I C 2.735 178.928 176.117 0.127 0.000 1.088 240 I CA 1.484 62.875 61.300 0.150 0.000 1.357 240 I CB -0.547 37.517 38.000 0.107 0.000 1.051 240 I HN 0.336 nan 8.210 nan 0.000 0.409 241 E N 1.470 121.733 120.200 0.104 0.000 2.058 241 E HA -0.264 4.087 4.350 0.002 0.000 0.194 241 E C 1.814 178.470 176.600 0.093 0.000 0.997 241 E CA 1.540 57.991 56.400 0.085 0.000 0.801 241 E CB -0.080 29.673 29.700 0.089 0.000 0.746 241 E HN 0.433 nan 8.360 nan 0.000 0.450 242 N N 0.533 119.323 118.700 0.151 0.000 2.205 242 N HA -0.137 4.604 4.740 0.002 0.000 0.186 242 N C 1.381 177.016 175.510 0.208 0.000 1.015 242 N CA 1.344 54.535 53.050 0.235 0.000 0.862 242 N CB -0.308 38.385 38.487 0.343 0.000 0.986 242 N HN 0.262 nan 8.380 nan 0.000 0.429 243 A N -0.336 122.508 122.820 0.039 0.000 2.218 243 A HA 0.015 4.337 4.320 0.002 0.000 0.209 243 A C 0.640 178.074 177.584 -0.250 0.000 1.168 243 A CA 0.043 51.818 52.037 -0.437 0.000 0.804 243 A CB 0.074 18.834 19.000 -0.401 0.000 0.834 243 A HN 0.037 nan 8.150 nan 0.000 0.482 244 D N 1.004 121.353 120.400 -0.085 0.000 2.741 244 D HA 0.240 4.882 4.640 0.002 0.000 0.233 244 D C 0.568 176.827 176.300 -0.068 0.000 1.160 244 D CA -0.159 53.829 54.000 -0.020 0.000 1.003 244 D CB -0.478 40.334 40.800 0.020 0.000 1.064 244 D HN 0.545 nan 8.370 nan 0.000 0.503 245 I N -2.382 117.999 120.570 -0.315 0.000 3.966 245 I HA 0.337 4.509 4.170 0.002 0.000 0.324 245 I C -0.261 175.532 176.117 -0.540 0.000 1.517 245 I CA -0.474 60.657 61.300 -0.282 0.000 1.117 245 I CB -0.119 37.700 38.000 -0.302 0.000 1.190 245 I HN -0.122 nan 8.210 nan 0.000 0.466 246 F N 2.123 122.094 119.950 0.034 0.000 2.639 246 F HA 0.223 4.752 4.527 0.002 0.000 0.302 246 F C 1.030 176.833 175.800 0.005 0.000 1.097 246 F CA -0.315 57.662 58.000 -0.038 0.000 1.294 246 F CB 0.337 39.293 39.000 -0.074 0.000 1.027 246 F HN 0.239 nan 8.300 nan 0.000 0.550 247 D N -0.068 120.443 120.400 0.184 0.000 2.563 247 D HA 0.116 4.757 4.640 0.002 0.000 0.237 247 D C -0.100 176.349 176.300 0.248 0.000 1.282 247 D CA -0.112 53.993 54.000 0.175 0.000 0.816 247 D CB -0.617 40.268 40.800 0.142 0.000 1.066 247 D HN 0.275 nan 8.370 nan 0.000 0.501 248 F N -0.417 119.493 119.950 -0.067 0.000 2.711 248 F HA 0.711 5.239 4.527 0.002 0.000 0.313 248 F C -1.703 174.005 175.800 -0.154 0.000 1.141 248 F CA -1.201 56.742 58.000 -0.095 0.000 0.941 248 F CB 1.494 40.417 39.000 -0.127 0.000 1.349 248 F HN -0.112 nan 8.300 nan 0.000 0.464 249 E N 2.095 122.056 120.200 -0.399 0.000 2.340 249 E HA 0.570 4.921 4.350 0.002 0.000 0.273 249 E C -1.996 174.354 176.600 -0.418 0.000 0.891 249 E CA -1.106 54.972 56.400 -0.536 0.000 0.757 249 E CB 2.793 32.342 29.700 -0.252 0.000 1.231 249 E HN 0.806 nan 8.360 nan 0.000 0.439 250 L N 2.557 123.551 121.223 -0.381 0.000 2.305 250 L HA 0.274 4.616 4.340 0.002 0.000 0.281 250 L C 0.670 177.532 176.870 -0.013 0.000 1.085 250 L CA -0.659 54.114 54.840 -0.113 0.000 0.813 250 L CB 1.193 43.212 42.059 -0.067 0.000 1.157 250 L HN 0.728 nan 8.230 nan 0.000 0.436 251 S N 1.362 117.116 115.700 0.091 0.000 2.606 251 S HA -0.003 4.468 4.470 0.002 0.000 0.257 251 S C 0.760 175.387 174.600 0.045 0.000 1.327 251 S CA -0.427 57.810 58.200 0.063 0.000 0.984 251 S CB 1.031 64.282 63.200 0.085 0.000 0.941 251 S HN 0.654 nan 8.310 nan 0.000 0.576 252 Q N 0.572 120.392 119.800 0.033 0.000 2.096 252 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 252 Q C 2.001 178.036 176.000 0.060 0.000 0.982 252 Q CA 2.247 58.073 55.803 0.038 0.000 0.850 252 Q CB -0.556 28.201 28.738 0.031 0.000 0.901 252 Q HN 0.858 nan 8.270 nan 0.000 0.422 253 E N -0.144 120.091 120.200 0.058 0.000 2.049 253 E HA -0.221 4.131 4.350 0.002 0.000 0.198 253 E C 1.684 178.330 176.600 0.077 0.000 1.007 253 E CA 1.390 57.827 56.400 0.061 0.000 0.809 253 E CB -0.175 29.555 29.700 0.050 0.000 0.749 253 E HN 0.478 nan 8.360 nan 0.000 0.450 254 D N 0.133 120.590 120.400 0.094 0.000 2.133 254 D HA -0.186 4.455 4.640 0.002 0.000 0.195 254 D C 1.923 178.299 176.300 0.127 0.000 0.997 254 D CA 1.110 55.178 54.000 0.114 0.000 0.840 254 D CB -0.158 40.742 40.800 0.167 0.000 0.947 254 D HN 0.158 nan 8.370 nan 0.000 0.452 255 M N 0.628 120.314 119.600 0.143 0.000 2.132 255 M HA -0.108 4.373 4.480 0.002 0.000 0.263 255 M C 1.499 177.959 176.300 0.268 0.000 1.065 255 M CA 1.155 56.591 55.300 0.226 0.000 1.122 255 M CB -0.707 31.948 32.600 0.092 0.000 1.365 255 M HN -0.059 nan 8.290 nan 0.000 0.411 256 D N 0.402 120.905 120.400 0.172 0.000 2.117 256 D HA -0.097 4.545 4.640 0.002 0.000 0.198 256 D C 2.061 178.436 176.300 0.125 0.000 0.982 256 D CA 1.018 55.112 54.000 0.157 0.000 0.828 256 D CB -0.172 40.692 40.800 0.107 0.000 0.967 256 D HN 0.333 nan 8.370 nan 0.000 0.464 257 K N 0.293 120.746 120.400 0.088 0.000 2.063 257 K HA -0.100 4.221 4.320 0.002 0.000 0.208 257 K C 2.296 178.901 176.600 0.008 0.000 1.048 257 K CA 0.758 57.072 56.287 0.044 0.000 0.928 257 K CB -0.158 32.360 32.500 0.031 0.000 0.713 257 K HN 0.204 nan 8.250 nan 0.000 0.442 258 I N 1.319 121.882 120.570 -0.013 0.000 2.179 258 I HA -0.271 3.900 4.170 0.002 0.000 0.242 258 I C 1.724 177.775 176.117 -0.110 0.000 1.088 258 I CA 1.218 62.393 61.300 -0.208 0.000 1.357 258 I CB -0.362 37.307 38.000 -0.551 0.000 1.051 258 I HN 0.076 nan 8.210 nan 0.000 0.409 259 D N 1.293 121.815 120.400 0.204 0.000 2.158 259 D HA -0.176 4.465 4.640 0.002 0.000 0.197 259 D C 2.145 178.530 176.300 0.141 0.000 0.995 259 D CA 1.560 55.747 54.000 0.311 0.000 0.846 259 D CB -0.211 40.816 40.800 0.377 0.000 0.941 259 D HN 0.369 nan 8.370 nan 0.000 0.456 260 A N -0.003 122.869 122.820 0.087 0.000 2.216 260 A HA -0.017 4.304 4.320 0.002 0.000 0.214 260 A C 2.044 179.641 177.584 0.022 0.000 1.160 260 A CA 0.363 52.432 52.037 0.054 0.000 0.725 260 A CB -0.546 18.481 19.000 0.045 0.000 0.784 260 A HN 0.241 nan 8.150 nan 0.000 0.472 261 L N -0.423 120.793 121.223 -0.011 0.000 2.552 261 L HA -0.026 4.315 4.340 0.002 0.000 0.227 261 L C 0.838 177.705 176.870 -0.005 0.000 1.146 261 L CA -0.268 54.552 54.840 -0.034 0.000 0.858 261 L CB -0.664 41.334 42.059 -0.101 0.000 0.969 261 L HN 0.380 nan 8.230 nan 0.000 0.451 262 N N 1.503 120.220 118.700 0.028 0.000 2.292 262 N HA -0.117 4.625 4.740 0.002 0.000 0.258 262 N C 0.444 175.984 175.510 0.050 0.000 1.261 262 N CA 1.023 54.106 53.050 0.055 0.000 0.845 262 N CB 0.427 38.964 38.487 0.082 0.000 1.064 262 N HN 0.055 nan 8.380 nan 0.000 0.471 263 K N 1.564 122.001 120.400 0.062 0.000 2.533 263 K HA 0.070 4.391 4.320 0.002 0.000 0.202 263 K C -0.935 175.706 176.600 0.069 0.000 1.096 263 K CA -0.322 55.999 56.287 0.057 0.000 1.056 263 K CB 0.369 32.898 32.500 0.048 0.000 0.890 263 K HN 0.631 nan 8.250 nan 0.000 0.552 264 D N 2.916 123.363 120.400 0.079 0.000 2.755 264 D HA -0.214 4.428 4.640 0.002 0.000 0.227 264 D C -0.240 176.123 176.300 0.105 0.000 1.211 264 D CA 1.286 55.338 54.000 0.087 0.000 0.663 264 D CB -0.622 40.221 40.800 0.072 0.000 0.983 264 D HN 0.489 nan 8.370 nan 0.000 0.407 265 E N 0.751 121.036 120.200 0.141 0.000 2.165 265 E HA 0.378 4.729 4.350 0.002 0.000 0.266 265 E C -0.432 176.308 176.600 0.233 0.000 0.889 265 E CA -0.767 55.724 56.400 0.152 0.000 0.756 265 E CB 1.161 30.929 29.700 0.115 0.000 1.131 265 E HN 0.063 nan 8.360 nan 0.000 0.411 266 R N 2.608 123.230 120.500 0.204 0.000 2.460 266 R HA 0.234 4.575 4.340 0.002 0.000 0.303 266 R C 0.961 177.404 176.300 0.239 0.000 0.968 266 R CA -0.357 55.903 56.100 0.265 0.000 0.889 266 R CB 1.707 32.148 30.300 0.234 0.000 1.123 266 R HN 0.525 nan 8.270 nan 0.000 0.455 267 V N -0.637 119.454 119.914 0.295 0.000 3.354 267 V HA 0.290 4.412 4.120 0.002 0.000 0.258 267 V C 0.797 177.092 176.094 0.334 0.000 1.159 267 V CA 0.653 63.096 62.300 0.237 0.000 1.125 267 V CB 0.123 32.030 31.823 0.140 0.000 0.774 267 V HN 0.700 nan 8.190 nan 0.000 0.464 268 G N 0.380 109.460 108.800 0.467 0.000 2.552 268 G HA2 0.648 4.609 3.960 0.002 0.000 0.318 268 G HA3 0.648 4.609 3.960 0.002 0.000 0.318 268 G C -2.973 172.097 174.900 0.283 0.000 1.240 268 G CA -1.763 43.588 45.100 0.419 0.000 1.002 268 G HN 0.253 nan 8.290 nan 0.000 0.493 269 P HA 0.037 nan 4.420 nan 0.000 0.268 269 P C -0.350 177.068 177.300 0.196 0.000 1.208 269 P CA -0.404 62.717 63.100 0.035 0.000 0.777 269 P CB 0.506 31.958 31.700 -0.413 0.000 0.875 270 N N 2.996 121.769 118.700 0.122 0.000 2.444 270 N HA 0.085 4.826 4.740 0.002 0.000 0.271 270 N C -1.530 174.096 175.510 0.193 0.000 1.069 270 N CA -2.220 50.935 53.050 0.174 0.000 0.965 270 N CB 0.557 39.109 38.487 0.109 0.000 1.092 270 N HN 0.204 nan 8.380 nan 0.000 0.476 271 P HA -0.061 nan 4.420 nan 0.000 0.226 271 P C 0.107 177.505 177.300 0.164 0.000 1.153 271 P CA 0.869 64.173 63.100 0.340 0.000 0.777 271 P CB 0.540 32.422 31.700 0.303 0.000 0.794 272 D N 0.180 120.682 120.400 0.170 0.000 2.312 272 D HA -0.068 4.574 4.640 0.002 0.000 0.211 272 D C 1.741 178.069 176.300 0.046 0.000 0.964 272 D CA 0.865 54.944 54.000 0.131 0.000 0.877 272 D CB 0.078 40.941 40.800 0.105 0.000 0.924 272 D HN 0.412 nan 8.370 nan 0.000 0.515 273 E N -0.315 119.900 120.200 0.026 0.000 2.290 273 E HA 0.044 4.395 4.350 0.002 0.000 0.197 273 E C 0.526 177.094 176.600 -0.053 0.000 0.948 273 E CA -0.224 56.169 56.400 -0.013 0.000 0.895 273 E CB 0.542 30.239 29.700 -0.006 0.000 0.865 273 E HN -0.008 nan 8.360 nan 0.000 0.486 274 L N 2.710 123.879 121.223 -0.090 0.000 2.384 274 L HA 0.171 4.512 4.340 0.002 0.000 0.258 274 L C -0.993 175.823 176.870 -0.091 0.000 1.266 274 L CA 0.297 55.047 54.840 -0.150 0.000 1.162 274 L CB -0.187 41.637 42.059 -0.392 0.000 1.375 274 L HN -0.037 nan 8.230 nan 0.000 0.420 275 L N 5.137 126.310 121.223 -0.082 0.000 2.262 275 L HA 0.440 4.782 4.340 0.002 0.000 0.288 275 L C -0.181 176.642 176.870 -0.077 0.000 1.035 275 L CA -0.572 54.173 54.840 -0.160 0.000 0.820 275 L CB 0.184 42.171 42.059 -0.120 0.000 1.204 275 L HN 0.417 nan 8.230 nan 0.000 0.424 276 F N 0.000 119.877 119.950 -0.122 0.000 2.286 276 F HA 0.000 4.528 4.527 0.002 0.000 0.279 276 F CA 0.000 57.931 58.000 -0.114 0.000 1.383 276 F CB 0.000 38.889 39.000 -0.185 0.000 1.145 276 F HN 0.000 nan 8.300 nan 0.000 0.574