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 3bkj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVNLGEQAS IScRSSSNGH TYLEWYLQRP GQSPKLLIYQ DATA SEQUENCE VSTRFSGVPD RFSGSGSGTD FTLRISRVEA EDLGVYYcFQ ASLVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 2 V N 0.755 120.652 119.914 -0.029 0.000 2.364 2 V HA 0.355 4.466 4.120 -0.015 0.000 0.272 2 V C 0.119 176.202 176.094 -0.017 0.000 1.036 2 V CA -0.782 61.502 62.300 -0.027 0.000 0.880 2 V CB 0.717 32.508 31.823 -0.053 0.000 0.991 2 V HN 0.529 nan 8.190 nan 0.000 0.460 3 L N 6.875 128.100 121.223 0.004 0.000 2.305 3 L HA 0.517 4.848 4.340 -0.015 0.000 0.281 3 L C -0.101 176.786 176.870 0.028 0.000 1.085 3 L CA 0.354 55.206 54.840 0.021 0.000 0.813 3 L CB 1.019 43.095 42.059 0.027 0.000 1.157 3 L HN 0.498 nan 8.230 nan 0.000 0.436 4 M N 4.694 124.318 119.600 0.040 0.000 2.072 4 M HA 0.323 4.795 4.480 -0.015 0.000 0.331 4 M C -0.510 175.835 176.300 0.076 0.000 1.004 4 M CA -0.178 55.151 55.300 0.048 0.000 0.952 4 M CB 0.849 33.466 32.600 0.028 0.000 1.511 4 M HN 0.526 nan 8.290 nan 0.000 0.422 5 T N 3.936 118.538 114.554 0.080 0.000 2.770 5 T HA 0.437 4.778 4.350 -0.015 0.000 0.297 5 T C 0.108 174.872 174.700 0.106 0.000 0.997 5 T CA -0.493 61.657 62.100 0.084 0.000 0.949 5 T CB 1.034 69.942 68.868 0.066 0.000 0.941 5 T HN 0.488 nan 8.240 nan 0.000 0.457 6 Q N 1.960 121.830 119.800 0.116 0.000 2.241 6 Q HA 0.579 4.910 4.340 -0.015 0.000 0.254 6 Q C -0.484 175.584 176.000 0.114 0.000 0.917 6 Q CA -0.639 55.253 55.803 0.147 0.000 0.919 6 Q CB 1.530 30.369 28.738 0.169 0.000 1.237 6 Q HN 0.497 nan 8.270 nan 0.000 0.434 7 T N 3.435 118.061 114.554 0.120 0.000 2.921 7 T HA 0.455 4.796 4.350 -0.015 0.000 0.297 7 T C -2.485 172.260 174.700 0.075 0.000 1.013 7 T CA -1.207 60.941 62.100 0.080 0.000 0.990 7 T CB 1.715 70.621 68.868 0.064 0.000 1.023 7 T HN 0.422 nan 8.240 nan 0.000 0.447 8 P HA 0.422 nan 4.420 nan 0.000 0.282 8 P C 0.386 177.714 177.300 0.046 0.000 1.287 8 P CA -0.667 62.457 63.100 0.039 0.000 0.792 8 P CB 1.368 33.082 31.700 0.024 0.000 1.163 9 L N -1.258 119.982 121.223 0.029 0.000 2.307 9 L HA 0.105 4.437 4.340 -0.015 0.000 0.211 9 L C 1.445 178.323 176.870 0.013 0.000 1.099 9 L CA 0.934 55.787 54.840 0.021 0.000 0.816 9 L CB -0.145 41.918 42.059 0.006 0.000 0.952 9 L HN 0.375 nan 8.230 nan 0.000 0.455 10 S N 0.284 115.990 115.700 0.009 0.000 2.532 10 S HA 0.552 5.014 4.470 -0.015 0.000 0.299 10 S C -1.118 173.501 174.600 0.030 0.000 1.105 10 S CA -0.521 57.689 58.200 0.016 0.000 1.018 10 S CB 1.672 64.861 63.200 -0.017 0.000 1.021 10 S HN 0.032 nan 8.310 nan 0.000 0.483 11 L N 7.159 128.412 121.223 0.051 0.000 2.454 11 L HA 0.607 4.938 4.340 -0.015 0.000 0.258 11 L C -2.619 174.294 176.870 0.072 0.000 1.025 11 L CA -1.824 53.044 54.840 0.046 0.000 0.901 11 L CB 1.746 43.817 42.059 0.020 0.000 1.210 11 L HN 0.434 nan 8.230 nan 0.000 0.457 12 P HA 0.381 nan 4.420 nan 0.000 0.280 12 P C -1.027 176.322 177.300 0.082 0.000 1.244 12 P CA -0.086 63.093 63.100 0.133 0.000 0.784 12 P CB 1.704 33.534 31.700 0.216 0.000 0.913 13 V N 0.084 120.037 119.914 0.066 0.000 3.114 13 V HA 0.568 4.679 4.120 -0.015 0.000 0.308 13 V C -0.536 175.569 176.094 0.018 0.000 1.168 13 V CA -1.143 61.174 62.300 0.029 0.000 1.015 13 V CB 2.137 33.964 31.823 0.006 0.000 1.050 13 V HN 0.335 nan 8.190 nan 0.000 0.433 14 N N 1.895 120.596 118.700 0.001 0.000 2.499 14 N HA 0.459 5.190 4.740 -0.015 0.000 0.281 14 N C -0.489 175.013 175.510 -0.014 0.000 1.098 14 N CA -0.378 52.667 53.050 -0.009 0.000 0.979 14 N CB 1.464 39.943 38.487 -0.014 0.000 1.121 14 N HN 0.628 nan 8.380 nan 0.000 0.466 15 L N 1.322 122.537 121.223 -0.012 0.000 2.559 15 L HA 0.055 4.387 4.340 -0.015 0.000 0.282 15 L C 1.715 178.571 176.870 -0.023 0.000 1.232 15 L CA 1.273 56.104 54.840 -0.014 0.000 0.885 15 L CB -0.637 41.416 42.059 -0.009 0.000 1.131 15 L HN 0.938 nan 8.230 nan 0.000 0.498 16 G N 1.910 110.691 108.800 -0.032 0.000 2.234 16 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.235 16 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.235 16 G C 0.409 175.282 174.900 -0.045 0.000 0.997 16 G CA 0.093 45.171 45.100 -0.037 0.000 0.623 16 G HN 0.550 nan 8.290 nan 0.000 0.514 17 E N 0.589 120.762 120.200 -0.045 0.000 2.312 17 E HA 0.510 4.851 4.350 -0.015 0.000 0.259 17 E C 0.380 176.937 176.600 -0.072 0.000 1.122 17 E CA -0.543 55.827 56.400 -0.049 0.000 0.922 17 E CB 0.541 30.219 29.700 -0.037 0.000 1.109 17 E HN 0.511 nan 8.360 nan 0.000 0.442 18 Q N -0.109 119.646 119.800 -0.074 0.000 2.368 18 Q HA 0.487 4.818 4.340 -0.015 0.000 0.237 18 Q C -0.879 175.060 176.000 -0.101 0.000 0.987 18 Q CA -0.383 55.361 55.803 -0.098 0.000 0.896 18 Q CB 1.274 29.961 28.738 -0.085 0.000 1.241 18 Q HN 0.493 nan 8.270 nan 0.000 0.485 19 A N 0.894 123.632 122.820 -0.138 0.000 2.498 19 A HA 0.715 5.027 4.320 -0.015 0.000 0.298 19 A C -1.212 176.273 177.584 -0.165 0.000 1.075 19 A CA -0.564 51.388 52.037 -0.142 0.000 0.714 19 A CB 2.254 21.150 19.000 -0.174 0.000 1.299 19 A HN 0.459 nan 8.150 nan 0.000 0.407 20 S N 0.758 116.375 115.700 -0.139 0.000 2.575 20 S HA 0.724 5.185 4.470 -0.015 0.000 0.278 20 S C -1.328 173.203 174.600 -0.116 0.000 1.139 20 S CA -0.419 57.702 58.200 -0.133 0.000 0.954 20 S CB 0.398 63.551 63.200 -0.078 0.000 1.054 20 S HN 0.574 nan 8.310 nan 0.000 0.483 21 I N 3.277 123.760 120.570 -0.146 0.000 2.466 21 I HA 0.393 4.554 4.170 -0.015 0.000 0.289 21 I C -0.099 176.076 176.117 0.097 0.000 1.026 21 I CA -0.521 60.754 61.300 -0.043 0.000 1.078 21 I CB 2.333 40.283 38.000 -0.084 0.000 1.249 21 I HN 0.443 nan 8.210 nan 0.000 0.429 22 S N 4.172 119.976 115.700 0.174 0.000 2.541 22 S HA 0.471 4.932 4.470 -0.015 0.000 0.283 22 S C -0.834 173.968 174.600 0.336 0.000 1.196 22 S CA -0.518 57.823 58.200 0.235 0.000 1.062 22 S CB 1.568 64.847 63.200 0.133 0.000 1.009 22 S HN 0.723 nan 8.310 nan 0.000 0.502 23 c N 3.865 122.697 118.600 0.386 0.000 2.431 23 c HA 0.772 5.333 4.570 -0.015 0.000 0.321 23 c C -0.676 173.576 174.090 0.271 0.000 1.202 23 c CA -0.676 55.837 56.329 0.305 0.000 1.398 23 c CB 0.655 43.292 42.510 0.211 0.000 2.047 23 c HN 0.988 nan 8.230 nan 0.000 0.465 24 R N 3.604 124.209 120.500 0.175 0.000 2.437 24 R HA 0.655 4.986 4.340 -0.015 0.000 0.310 24 R C -0.106 176.269 176.300 0.125 0.000 0.955 24 R CA 0.088 56.262 56.100 0.123 0.000 0.851 24 R CB 1.472 31.811 30.300 0.065 0.000 1.161 24 R HN 0.908 nan 8.270 nan 0.000 0.446 25 S N 1.981 117.772 115.700 0.152 0.000 2.616 25 S HA 0.190 4.652 4.470 -0.015 0.000 0.277 25 S C 0.794 175.431 174.600 0.060 0.000 1.234 25 S CA -0.146 58.120 58.200 0.111 0.000 1.028 25 S CB 1.644 64.939 63.200 0.158 0.000 0.988 25 S HN 0.733 nan 8.310 nan 0.000 0.522 26 S N 0.878 116.601 115.700 0.039 0.000 2.461 26 S HA -0.010 4.452 4.470 -0.015 0.000 0.228 26 S C 1.318 175.929 174.600 0.019 0.000 1.005 26 S CA 0.653 58.867 58.200 0.024 0.000 0.942 26 S CB -0.593 62.618 63.200 0.018 0.000 0.776 26 S HN 1.197 nan 8.310 nan 0.000 0.514 27 S N 1.179 116.931 115.700 0.088 0.000 2.590 27 S HA 0.056 4.517 4.470 -0.015 0.000 0.281 27 S C 1.236 175.876 174.600 0.068 0.000 1.068 27 S CA 0.210 58.446 58.200 0.061 0.000 1.193 27 S CB -0.886 62.341 63.200 0.046 0.000 1.040 27 S HN 0.517 nan 8.310 nan 0.000 0.544 28 N N 2.535 121.303 118.700 0.113 0.000 2.550 28 N HA 0.245 4.976 4.740 -0.015 0.000 0.186 28 N C 1.410 176.955 175.510 0.057 0.000 1.110 28 N CA 1.553 54.675 53.050 0.119 0.000 0.912 28 N CB -0.529 38.080 38.487 0.204 0.000 0.968 28 N HN 0.951 nan 8.380 nan 0.000 0.448 29 G N -1.449 107.363 108.800 0.021 0.000 2.238 29 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.217 29 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.217 29 G C -0.282 174.518 174.900 -0.168 0.000 0.996 29 G CA -0.088 44.958 45.100 -0.089 0.000 0.632 29 G HN 0.544 nan 8.290 nan 0.000 0.503 30 H N 0.890 119.919 119.070 -0.067 0.000 2.505 30 H HA 0.523 5.071 4.556 -0.014 0.000 0.351 30 H C -0.316 174.853 175.328 -0.265 0.000 1.151 30 H CA 0.755 56.647 56.048 -0.260 0.000 1.339 30 H CB 1.306 30.699 29.762 -0.615 0.000 1.483 30 H HN 0.088 nan 8.280 nan 0.000 0.558 31 T N 3.806 118.283 114.554 -0.128 0.000 2.801 31 T HA 0.144 4.485 4.350 -0.015 0.000 0.306 31 T C -0.021 174.560 174.700 -0.198 0.000 1.020 31 T CA -0.494 61.563 62.100 -0.072 0.000 0.948 31 T CB -0.399 68.496 68.868 0.044 0.000 0.962 31 T HN 0.355 nan 8.240 nan 0.000 0.465 32 Y N 3.447 123.737 120.300 -0.016 0.000 2.667 32 Y HA 0.393 4.934 4.550 -0.015 0.000 0.340 32 Y C 0.129 175.924 175.900 -0.174 0.000 1.303 32 Y CA -0.798 57.265 58.100 -0.062 0.000 1.769 32 Y CB -0.098 38.321 38.460 -0.069 0.000 1.804 32 Y HN 0.450 nan 8.280 nan 0.000 0.451 33 L N 2.334 123.465 121.223 -0.153 0.000 2.287 33 L HA 0.500 4.831 4.340 -0.015 0.000 0.287 33 L C -0.727 176.024 176.870 -0.198 0.000 1.022 33 L CA -0.283 54.342 54.840 -0.358 0.000 0.814 33 L CB 1.048 42.606 42.059 -0.836 0.000 1.217 33 L HN 0.330 nan 8.230 nan 0.000 0.420 34 E N 3.370 123.477 120.200 -0.154 0.000 2.277 34 E HA 0.453 4.795 4.350 -0.015 0.000 0.266 34 E C -1.855 174.601 176.600 -0.240 0.000 0.901 34 E CA -0.345 56.002 56.400 -0.089 0.000 0.782 34 E CB 1.573 31.314 29.700 0.067 0.000 1.228 34 E HN 0.472 nan 8.360 nan 0.000 0.424 35 W N 1.486 122.674 121.300 -0.186 0.000 2.587 35 W HA 0.446 5.097 4.660 -0.015 0.000 0.324 35 W C -1.031 175.294 176.519 -0.324 0.000 1.040 35 W CA -0.413 56.899 57.345 -0.055 0.000 1.222 35 W CB 1.020 30.512 29.460 0.053 0.000 1.381 35 W HN 0.447 nan 8.180 nan 0.000 0.483 36 Y N 3.142 123.687 120.300 0.409 0.000 2.485 36 Y HA 0.615 5.156 4.550 -0.014 0.000 0.345 36 Y C -0.496 175.529 175.900 0.207 0.000 0.998 36 Y CA -1.366 56.874 58.100 0.233 0.000 1.059 36 Y CB 1.715 40.275 38.460 0.166 0.000 1.234 36 Y HN 0.158 nan 8.280 nan 0.000 0.461 37 L N 3.160 124.461 121.223 0.130 0.000 2.333 37 L HA 0.508 4.839 4.340 -0.015 0.000 0.280 37 L C -0.937 175.911 176.870 -0.037 0.000 1.004 37 L CA -0.620 54.115 54.840 -0.176 0.000 0.820 37 L CB 1.804 43.636 42.059 -0.379 0.000 1.247 37 L HN 0.729 nan 8.230 nan 0.000 0.416 38 Q N 4.982 124.773 119.800 -0.015 0.000 2.394 38 Q HA 0.443 4.774 4.340 -0.015 0.000 0.259 38 Q C -0.730 175.256 176.000 -0.022 0.000 1.021 38 Q CA -0.597 55.217 55.803 0.019 0.000 0.805 38 Q CB 0.870 29.671 28.738 0.105 0.000 1.226 38 Q HN 0.679 nan 8.270 nan 0.000 0.476 39 R N 3.492 123.978 120.500 -0.024 0.000 2.641 39 R HA 0.267 4.598 4.340 -0.015 0.000 0.269 39 R C -2.256 174.052 176.300 0.012 0.000 1.074 39 R CA -1.647 54.449 56.100 -0.007 0.000 1.133 39 R CB 0.070 30.372 30.300 0.005 0.000 1.029 39 R HN 0.483 nan 8.270 nan 0.000 0.488 40 P HA -0.050 nan 4.420 nan 0.000 0.262 40 P C 0.288 177.600 177.300 0.020 0.000 1.182 40 P CA 0.935 64.052 63.100 0.028 0.000 0.761 40 P CB 0.441 32.161 31.700 0.033 0.000 0.795 41 G N 1.224 110.035 108.800 0.019 0.000 2.179 41 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.257 41 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.257 41 G C -0.007 174.896 174.900 0.005 0.000 1.010 41 G CA -0.122 44.986 45.100 0.012 0.000 0.736 41 G HN 0.534 nan 8.290 nan 0.000 0.513 42 Q N -0.693 119.108 119.800 0.002 0.000 2.528 42 Q HA 0.644 4.976 4.340 -0.015 0.000 0.289 42 Q C -0.058 175.933 176.000 -0.016 0.000 1.091 42 Q CA -0.613 55.188 55.803 -0.004 0.000 0.797 42 Q CB 1.463 30.202 28.738 0.002 0.000 1.466 42 Q HN 0.186 nan 8.270 nan 0.000 0.436 43 S N 1.862 117.549 115.700 -0.022 0.000 2.592 43 S HA 0.398 4.859 4.470 -0.015 0.000 0.271 43 S C -2.213 172.364 174.600 -0.038 0.000 1.326 43 S CA -0.719 57.456 58.200 -0.043 0.000 1.024 43 S CB 0.175 63.349 63.200 -0.044 0.000 0.921 43 S HN 0.294 nan 8.310 nan 0.000 0.527 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.758 176.552 177.300 0.016 0.000 1.209 44 P CA -0.184 62.892 63.100 -0.039 0.000 0.776 44 P CB 0.249 31.853 31.700 -0.160 0.000 0.876 45 K N 1.745 122.200 120.400 0.090 0.000 2.426 45 K HA 0.571 4.883 4.320 -0.015 0.000 0.251 45 K C -1.101 175.594 176.600 0.159 0.000 0.941 45 K CA -1.269 55.079 56.287 0.102 0.000 0.808 45 K CB 1.289 33.826 32.500 0.062 0.000 1.265 45 K HN 0.128 nan 8.250 nan 0.000 0.432 46 L N 3.603 124.858 121.223 0.053 0.000 2.410 46 L HA 0.134 4.466 4.340 -0.015 0.000 0.273 46 L C 0.079 176.889 176.870 -0.101 0.000 1.152 46 L CA 0.204 54.925 54.840 -0.199 0.000 0.855 46 L CB 0.231 41.982 42.059 -0.514 0.000 1.129 46 L HN 0.913 nan 8.230 nan 0.000 0.463 47 L N 4.993 126.136 121.223 -0.133 0.000 2.435 47 L HA 0.314 4.645 4.340 -0.015 0.000 0.195 47 L C -0.027 176.868 176.870 0.042 0.000 1.072 47 L CA 0.079 54.884 54.840 -0.058 0.000 0.833 47 L CB 0.179 42.157 42.059 -0.135 0.000 1.081 47 L HN 0.436 nan 8.230 nan 0.000 0.485 48 I N -0.441 120.162 120.570 0.056 0.000 2.619 48 I HA 0.290 4.451 4.170 -0.015 0.000 0.292 48 I C -1.182 175.007 176.117 0.120 0.000 1.100 48 I CA -0.591 60.768 61.300 0.098 0.000 1.043 48 I CB 1.931 40.052 38.000 0.201 0.000 1.239 48 I HN 0.030 nan 8.210 nan 0.000 0.420 49 Y N 2.858 123.186 120.300 0.046 0.000 2.605 49 Y HA 0.529 5.070 4.550 -0.015 0.000 0.343 49 Y C 0.110 176.027 175.900 0.028 0.000 1.036 49 Y CA -1.095 57.015 58.100 0.016 0.000 1.065 49 Y CB 0.977 39.446 38.460 0.014 0.000 1.288 49 Y HN 0.535 nan 8.280 nan 0.000 0.481 50 Q N 1.414 121.313 119.800 0.165 0.000 2.435 50 Q HA -0.220 4.111 4.340 -0.015 0.000 0.312 50 Q C 0.874 176.873 176.000 -0.001 0.000 1.333 50 Q CA 1.111 56.933 55.803 0.033 0.000 0.883 50 Q CB -1.930 26.855 28.738 0.077 0.000 1.170 50 Q HN 1.225 nan 8.270 nan 0.000 0.443 51 V N -3.164 116.751 119.914 0.002 0.000 0.421 51 V HA -0.447 3.664 4.120 -0.015 0.000 0.092 51 V C 1.129 177.298 176.094 0.124 0.000 2.633 51 V CA 2.946 65.290 62.300 0.072 0.000 3.758 51 V CB -1.803 30.103 31.823 0.138 0.000 1.024 51 V HN 0.882 nan 8.190 nan 0.000 1.077 52 S N -2.669 113.049 115.700 0.030 0.000 2.893 52 S HA 0.285 4.746 4.470 -0.015 0.000 0.258 52 S C 0.139 174.691 174.600 -0.081 0.000 1.034 52 S CA 0.507 58.714 58.200 0.012 0.000 1.167 52 S CB 1.091 64.309 63.200 0.032 0.000 1.137 52 S HN 0.629 nan 8.310 nan 0.000 0.650 53 T N 3.475 117.888 114.554 -0.235 0.000 2.744 53 T HA 0.425 4.766 4.350 -0.015 0.000 0.291 53 T C -0.142 174.311 174.700 -0.411 0.000 0.957 53 T CA -0.430 61.426 62.100 -0.407 0.000 1.002 53 T CB 0.887 69.291 68.868 -0.772 0.000 0.919 53 T HN 0.263 nan 8.240 nan 0.000 0.468 54 R N 1.900 122.303 120.500 -0.162 0.000 2.491 54 R HA 0.263 4.595 4.340 -0.015 0.000 0.283 54 R C -0.008 176.355 176.300 0.105 0.000 1.072 54 R CA -0.500 55.592 56.100 -0.013 0.000 1.048 54 R CB 0.412 30.732 30.300 0.035 0.000 0.983 54 R HN 0.508 nan 8.270 nan 0.000 0.450 55 F N 1.929 121.932 119.950 0.088 0.000 2.450 55 F HA 0.017 4.535 4.527 -0.014 0.000 0.339 55 F C 0.526 176.391 175.800 0.109 0.000 1.146 55 F CA -0.428 57.703 58.000 0.219 0.000 1.267 55 F CB 0.744 39.853 39.000 0.182 0.000 1.178 55 F HN 0.549 nan 8.300 nan 0.000 0.585 56 S N 2.955 118.252 115.700 -0.673 0.000 2.546 56 S HA 0.404 4.865 4.470 -0.015 0.000 0.290 56 S C 0.942 175.294 174.600 -0.412 0.000 1.290 56 S CA -0.051 57.847 58.200 -0.502 0.000 1.069 56 S CB 0.392 63.271 63.200 -0.535 0.000 0.846 56 S HN 1.892 nan 8.310 nan 0.000 0.495 57 G N 1.448 110.146 108.800 -0.170 0.000 2.217 57 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.246 57 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.246 57 G C 0.047 174.944 174.900 -0.004 0.000 0.990 57 G CA -0.111 44.945 45.100 -0.074 0.000 0.627 57 G HN 1.247 nan 8.290 nan 0.000 0.522 58 V N 3.495 123.415 119.914 0.009 0.000 2.455 58 V HA 0.426 4.537 4.120 -0.015 0.000 0.273 58 V C -1.226 174.932 176.094 0.107 0.000 1.045 58 V CA -1.194 61.128 62.300 0.037 0.000 0.976 58 V CB 1.095 32.924 31.823 0.010 0.000 0.993 58 V HN 0.205 nan 8.190 nan 0.000 0.475 59 P HA 0.106 nan 4.420 nan 0.000 0.269 59 P C 0.214 177.652 177.300 0.230 0.000 1.215 59 P CA -0.247 62.977 63.100 0.207 0.000 0.780 59 P CB 0.498 32.341 31.700 0.239 0.000 0.898 60 D N 1.771 122.241 120.400 0.117 0.000 2.378 60 D HA -0.147 4.484 4.640 -0.015 0.000 0.227 60 D C 1.350 177.674 176.300 0.039 0.000 1.012 60 D CA 0.576 54.624 54.000 0.079 0.000 0.905 60 D CB -0.518 40.304 40.800 0.037 0.000 0.895 60 D HN 0.459 nan 8.370 nan 0.000 0.532 61 R N -0.216 120.285 120.500 0.001 0.000 2.237 61 R HA -0.026 4.306 4.340 -0.015 0.000 0.219 61 R C -0.048 176.096 176.300 -0.261 0.000 1.080 61 R CA 0.271 56.283 56.100 -0.148 0.000 0.995 61 R CB -0.675 29.488 30.300 -0.229 0.000 0.875 61 R HN 0.061 nan 8.270 nan 0.000 0.462 62 F N 2.099 122.030 119.950 -0.032 0.000 2.396 62 F HA 0.246 4.764 4.527 -0.015 0.000 0.343 62 F C 0.426 176.185 175.800 -0.070 0.000 1.104 62 F CA -0.235 57.730 58.000 -0.059 0.000 1.161 62 F CB 1.577 40.564 39.000 -0.022 0.000 1.146 62 F HN 0.070 nan 8.300 nan 0.000 0.522 63 S N 1.379 117.108 115.700 0.050 0.000 2.548 63 S HA 0.819 5.280 4.470 -0.015 0.000 0.276 63 S C -0.670 173.904 174.600 -0.044 0.000 1.129 63 S CA -0.886 57.318 58.200 0.006 0.000 0.931 63 S CB 1.489 64.678 63.200 -0.018 0.000 1.068 63 S HN 0.926 nan 8.310 nan 0.000 0.480 64 G N 1.076 109.873 108.800 -0.006 0.000 2.416 64 G HA2 0.700 4.651 3.960 -0.015 0.000 0.329 64 G HA3 0.700 4.651 3.960 -0.015 0.000 0.329 64 G C -0.472 174.486 174.900 0.097 0.000 1.173 64 G CA -0.558 44.563 45.100 0.034 0.000 0.929 64 G HN 1.464 nan 8.290 nan 0.000 0.475 65 S N -0.094 115.703 115.700 0.162 0.000 2.638 65 S HA 0.973 5.435 4.470 -0.015 0.000 0.274 65 S C -0.019 174.742 174.600 0.269 0.000 1.157 65 S CA -0.074 58.224 58.200 0.163 0.000 0.826 65 S CB 1.844 65.094 63.200 0.084 0.000 1.139 65 S HN 2.492 nan 8.310 nan 0.000 0.474 66 G N 0.030 108.946 108.800 0.193 0.000 2.343 66 G HA2 0.463 4.415 3.960 -0.015 0.000 0.465 66 G HA3 0.463 4.415 3.960 -0.015 0.000 0.465 66 G C -0.746 174.209 174.900 0.092 0.000 1.282 66 G CA -0.029 45.139 45.100 0.113 0.000 0.996 66 G HN 2.328 nan 8.290 nan 0.000 0.521 67 S N -1.580 114.012 115.700 -0.179 0.000 2.543 67 S HA 0.862 5.323 4.470 -0.015 0.000 0.274 67 S C 0.999 175.427 174.600 -0.286 0.000 1.149 67 S CA 0.751 58.907 58.200 -0.074 0.000 0.866 67 S CB 1.348 64.535 63.200 -0.022 0.000 1.111 67 S HN 3.034 nan 8.310 nan 0.000 0.457 68 G N 2.137 110.916 108.800 -0.035 0.000 5.206 68 G HA2 -0.385 3.566 3.960 -0.015 0.000 0.328 68 G HA3 -0.385 3.566 3.960 -0.015 0.000 0.328 68 G C 0.948 175.833 174.900 -0.025 0.000 1.382 68 G CA 1.532 46.622 45.100 -0.016 0.000 0.994 68 G HN 2.269 nan 8.290 nan 0.000 0.800 69 T N -2.473 111.921 114.554 -0.266 0.000 3.004 69 T HA 0.446 4.788 4.350 -0.015 0.000 0.266 69 T C 0.093 174.455 174.700 -0.563 0.000 0.986 69 T CA 1.189 63.161 62.100 -0.214 0.000 0.902 69 T CB 0.874 69.693 68.868 -0.081 0.000 1.118 69 T HN 0.624 nan 8.240 nan 0.000 0.522 70 D N 0.725 120.527 120.400 -0.997 0.000 2.453 70 D HA 0.507 5.138 4.640 -0.015 0.000 0.238 70 D C -1.453 174.380 176.300 -0.779 0.000 1.088 70 D CA -0.809 52.821 54.000 -0.617 0.000 0.854 70 D CB 0.293 40.901 40.800 -0.320 0.000 1.076 70 D HN 0.179 nan 8.370 nan 0.000 0.533 71 F N 1.125 121.150 119.950 0.125 0.000 2.563 71 F HA 0.566 5.084 4.527 -0.015 0.000 0.316 71 F C 0.353 176.332 175.800 0.299 0.000 1.076 71 F CA -0.743 57.385 58.000 0.213 0.000 0.921 71 F CB 2.537 41.678 39.000 0.235 0.000 1.209 71 F HN -0.053 nan 8.300 nan 0.000 0.462 72 T N 3.197 118.027 114.554 0.460 0.000 2.921 72 T HA 0.538 4.879 4.350 -0.015 0.000 0.297 72 T C -1.581 173.133 174.700 0.022 0.000 1.013 72 T CA -0.471 61.770 62.100 0.235 0.000 0.990 72 T CB 1.843 70.766 68.868 0.092 0.000 1.023 72 T HN 0.461 nan 8.240 nan 0.000 0.447 73 L N 3.454 124.451 121.223 -0.377 0.000 2.296 73 L HA 0.652 4.983 4.340 -0.015 0.000 0.286 73 L C -0.377 176.255 176.870 -0.396 0.000 1.023 73 L CA -0.258 54.153 54.840 -0.715 0.000 0.812 73 L CB 0.719 41.835 42.059 -1.573 0.000 1.223 73 L HN 0.527 nan 8.230 nan 0.000 0.421 74 R N 5.568 125.906 120.500 -0.270 0.000 2.637 74 R HA 0.669 5.000 4.340 -0.015 0.000 0.291 74 R C -1.242 174.904 176.300 -0.257 0.000 0.963 74 R CA -0.758 55.211 56.100 -0.219 0.000 0.901 74 R CB 1.937 32.151 30.300 -0.143 0.000 1.160 74 R HN 0.610 nan 8.270 nan 0.000 0.457 75 I N 1.601 121.984 120.570 -0.312 0.000 2.389 75 I HA 0.092 4.253 4.170 -0.015 0.000 0.288 75 I C 1.326 177.265 176.117 -0.298 0.000 0.999 75 I CA -0.283 60.752 61.300 -0.443 0.000 1.129 75 I CB 2.132 39.799 38.000 -0.554 0.000 1.288 75 I HN 0.744 nan 8.210 nan 0.000 0.444 76 S N 5.237 120.778 115.700 -0.264 0.000 2.387 76 S HA -0.033 4.428 4.470 -0.015 0.000 0.226 76 S C 1.028 175.542 174.600 -0.145 0.000 1.026 76 S CA 0.546 58.645 58.200 -0.167 0.000 0.972 76 S CB 0.070 63.192 63.200 -0.130 0.000 0.814 76 S HN 0.738 nan 8.310 nan 0.000 0.477 77 R N 0.741 121.140 120.500 -0.168 0.000 2.810 77 R HA 0.419 4.750 4.340 -0.015 0.000 0.280 77 R C -1.870 174.348 176.300 -0.136 0.000 1.517 77 R CA -0.358 55.668 56.100 -0.122 0.000 1.063 77 R CB 1.415 31.661 30.300 -0.090 0.000 1.275 77 R HN 0.152 nan 8.270 nan 0.000 0.464 78 V N 4.086 123.928 119.914 -0.120 0.000 2.585 78 V HA 0.095 4.207 4.120 -0.015 0.000 0.296 78 V C 0.472 176.538 176.094 -0.046 0.000 1.035 78 V CA 0.503 62.743 62.300 -0.100 0.000 1.084 78 V CB 1.081 32.864 31.823 -0.067 0.000 0.953 78 V HN 0.728 nan 8.190 nan 0.000 0.483 79 E N 2.597 122.786 120.200 -0.017 0.000 2.264 79 E HA 0.593 4.934 4.350 -0.015 0.000 0.260 79 E C 0.959 177.587 176.600 0.047 0.000 0.961 79 E CA -0.364 56.045 56.400 0.015 0.000 0.834 79 E CB 1.760 31.475 29.700 0.026 0.000 1.230 79 E HN 0.603 nan 8.360 nan 0.000 0.412 80 A N 1.315 124.160 122.820 0.042 0.000 1.940 80 A HA -0.241 4.070 4.320 -0.015 0.000 0.219 80 A C 1.797 179.423 177.584 0.071 0.000 1.176 80 A CA 2.024 54.090 52.037 0.048 0.000 0.631 80 A CB -0.745 18.274 19.000 0.031 0.000 0.814 80 A HN 0.751 nan 8.150 nan 0.000 0.446 81 E N -0.435 119.815 120.200 0.082 0.000 2.478 81 E HA -0.144 4.197 4.350 -0.015 0.000 0.198 81 E C 0.288 176.981 176.600 0.155 0.000 1.046 81 E CA 0.993 57.453 56.400 0.101 0.000 0.870 81 E CB -0.230 29.528 29.700 0.096 0.000 0.818 81 E HN 0.504 nan 8.360 nan 0.000 0.527 82 D N 1.080 121.600 120.400 0.200 0.000 2.333 82 D HA 0.066 4.697 4.640 -0.015 0.000 0.208 82 D C 0.649 177.138 176.300 0.315 0.000 0.984 82 D CA 0.241 54.443 54.000 0.338 0.000 0.873 82 D CB 0.104 41.099 40.800 0.325 0.000 0.935 82 D HN 0.230 nan 8.370 nan 0.000 0.521 83 L N 0.583 121.922 121.223 0.195 0.000 2.453 83 L HA 0.399 4.730 4.340 -0.015 0.000 0.272 83 L C 1.248 178.194 176.870 0.126 0.000 1.182 83 L CA 0.278 55.222 54.840 0.175 0.000 0.858 83 L CB 0.608 42.735 42.059 0.112 0.000 1.120 83 L HN 0.093 nan 8.230 nan 0.000 0.474 84 G N 1.986 110.863 108.800 0.128 0.000 2.350 84 G HA2 0.216 4.167 3.960 -0.015 0.000 0.276 84 G HA3 0.216 4.167 3.960 -0.015 0.000 0.276 84 G C -1.769 173.147 174.900 0.025 0.000 1.313 84 G CA -0.824 44.295 45.100 0.032 0.000 0.903 84 G HN 0.328 nan 8.290 nan 0.000 0.490 85 V N 0.662 120.538 119.914 -0.063 0.000 2.398 85 V HA 0.591 4.703 4.120 -0.015 0.000 0.286 85 V C -0.936 175.027 176.094 -0.218 0.000 1.026 85 V CA -0.538 61.708 62.300 -0.091 0.000 0.868 85 V CB 1.053 32.798 31.823 -0.130 0.000 0.982 85 V HN 0.570 nan 8.190 nan 0.000 0.443 86 Y N 3.903 124.160 120.300 -0.072 0.000 2.330 86 Y HA 0.603 5.144 4.550 -0.014 0.000 0.336 86 Y C -0.496 175.418 175.900 0.024 0.000 1.036 86 Y CA -0.376 57.796 58.100 0.120 0.000 1.125 86 Y CB 1.457 40.046 38.460 0.214 0.000 1.194 86 Y HN 0.540 nan 8.280 nan 0.000 0.469 87 Y N 2.140 122.738 120.300 0.497 0.000 2.350 87 Y HA 0.442 4.982 4.550 -0.016 0.000 0.338 87 Y C 0.168 176.281 175.900 0.354 0.000 0.961 87 Y CA -1.466 56.888 58.100 0.423 0.000 1.100 87 Y CB 1.085 39.790 38.460 0.408 0.000 1.179 87 Y HN 0.726 nan 8.280 nan 0.000 0.454 88 c N 1.922 120.581 118.600 0.098 0.000 2.520 88 c HA 0.799 5.360 4.570 -0.015 0.000 0.376 88 c C -0.602 173.507 174.090 0.030 0.000 1.268 88 c CA -0.969 55.087 56.329 -0.455 0.000 2.414 88 c CB 0.142 42.010 42.510 -1.070 0.000 2.521 88 c HN 0.788 nan 8.230 nan 0.000 0.618 89 F N 2.533 122.299 119.950 -0.307 0.000 2.604 89 F HA 0.545 5.064 4.527 -0.015 0.000 0.316 89 F C -1.026 174.584 175.800 -0.317 0.000 1.136 89 F CA -0.412 57.388 58.000 -0.334 0.000 0.989 89 F CB 1.619 40.435 39.000 -0.307 0.000 1.258 89 F HN 0.869 nan 8.300 nan 0.000 0.451 90 Q N 4.610 123.821 119.800 -0.983 0.000 2.316 90 Q HA 0.781 5.112 4.340 -0.015 0.000 0.264 90 Q C -1.287 174.104 176.000 -1.015 0.000 0.987 90 Q CA -0.489 54.876 55.803 -0.730 0.000 0.852 90 Q CB 1.996 30.486 28.738 -0.414 0.000 1.287 90 Q HN 0.777 nan 8.270 nan 0.000 0.448 91 A N 2.265 124.755 122.820 -0.551 0.000 2.676 91 A HA 0.363 4.674 4.320 -0.015 0.000 0.297 91 A C 0.516 177.929 177.584 -0.285 0.000 1.132 91 A CA -0.318 51.466 52.037 -0.423 0.000 0.972 91 A CB 0.022 18.899 19.000 -0.205 0.000 1.197 91 A HN 0.684 nan 8.150 nan 0.000 0.524 92 S N -0.306 115.294 115.700 -0.167 0.000 2.441 92 S HA 0.318 4.779 4.470 -0.015 0.000 0.224 92 S C 0.473 175.017 174.600 -0.094 0.000 1.043 92 S CA 0.568 58.733 58.200 -0.060 0.000 0.948 92 S CB -0.049 63.187 63.200 0.061 0.000 0.810 92 S HN 0.525 nan 8.310 nan 0.000 0.504 93 L N 1.246 122.395 121.223 -0.123 0.000 2.370 93 L HA 0.552 4.883 4.340 -0.015 0.000 0.266 93 L C -1.008 175.791 176.870 -0.118 0.000 1.002 93 L CA -0.809 53.973 54.840 -0.097 0.000 0.818 93 L CB 2.095 44.112 42.059 -0.069 0.000 1.325 93 L HN -0.131 nan 8.230 nan 0.000 0.418 94 V N 2.668 122.532 119.914 -0.085 0.000 2.465 94 V HA 0.333 4.444 4.120 -0.015 0.000 0.279 94 V C -1.697 174.365 176.094 -0.054 0.000 1.045 94 V CA -1.235 61.022 62.300 -0.072 0.000 0.938 94 V CB 1.024 32.814 31.823 -0.055 0.000 0.986 94 V HN 0.656 nan 8.190 nan 0.000 0.467 95 P HA 0.308 nan 4.420 nan 0.000 0.275 95 P C -0.547 176.694 177.300 -0.099 0.000 1.227 95 P CA -0.446 62.625 63.100 -0.049 0.000 0.781 95 P CB 0.771 32.461 31.700 -0.017 0.000 0.906 96 L N 2.367 123.518 121.223 -0.120 0.000 2.485 96 L HA 0.228 4.559 4.340 -0.015 0.000 0.275 96 L C 0.992 177.728 176.870 -0.225 0.000 1.207 96 L CA 0.317 54.989 54.840 -0.280 0.000 0.855 96 L CB -0.264 41.675 42.059 -0.200 0.000 1.114 96 L HN 0.563 nan 8.230 nan 0.000 0.485 97 T N -0.851 113.434 114.554 -0.448 0.000 2.916 97 T HA 0.606 4.947 4.350 -0.015 0.000 0.298 97 T C -0.639 173.932 174.700 -0.214 0.000 1.031 97 T CA -0.724 61.270 62.100 -0.177 0.000 0.993 97 T CB 1.271 70.085 68.868 -0.090 0.000 1.045 97 T HN 0.151 nan 8.240 nan 0.000 0.454 98 F N 1.156 121.228 119.950 0.202 0.000 2.377 98 F HA 0.646 5.165 4.527 -0.013 0.000 0.328 98 F C 1.534 177.435 175.800 0.169 0.000 1.094 98 F CA -0.238 57.917 58.000 0.258 0.000 1.093 98 F CB 1.023 40.138 39.000 0.192 0.000 1.214 98 F HN 0.992 nan 8.300 nan 0.000 0.518 99 G N 0.336 109.364 108.800 0.379 0.000 2.684 99 G HA2 0.336 4.288 3.960 -0.015 0.000 0.255 99 G HA3 0.336 4.288 3.960 -0.015 0.000 0.255 99 G C 0.727 175.844 174.900 0.361 0.000 1.219 99 G CA -0.073 45.199 45.100 0.288 0.000 0.901 99 G HN 0.894 nan 8.290 nan 0.000 0.548 100 A N -0.903 122.052 122.820 0.225 0.000 2.119 100 A HA 0.501 4.812 4.320 -0.015 0.000 0.217 100 A C 1.509 179.183 177.584 0.150 0.000 1.153 100 A CA 1.562 53.713 52.037 0.190 0.000 0.692 100 A CB -0.806 18.257 19.000 0.106 0.000 0.799 100 A HN 2.592 nan 8.150 nan 0.000 0.458 101 G N -2.271 106.534 108.800 0.008 0.000 2.911 101 G HA2 0.113 4.064 3.960 -0.015 0.000 0.686 101 G HA3 0.113 4.064 3.960 -0.015 0.000 0.686 101 G C -0.516 174.296 174.900 -0.146 0.000 1.136 101 G CA -0.349 44.499 45.100 -0.420 0.000 0.764 101 G HN 0.565 nan 8.290 nan 0.000 0.626 102 T N 2.513 117.020 114.554 -0.078 0.000 2.791 102 T HA 0.472 4.814 4.350 -0.015 0.000 0.288 102 T C 0.401 175.151 174.700 0.084 0.000 0.999 102 T CA -0.522 61.608 62.100 0.050 0.000 0.952 102 T CB 1.431 70.378 68.868 0.131 0.000 0.938 102 T HN 0.647 nan 8.240 nan 0.000 0.444 103 K N 3.718 124.154 120.400 0.060 0.000 2.310 103 K HA 0.315 4.626 4.320 -0.015 0.000 0.290 103 K C -0.539 176.143 176.600 0.136 0.000 1.077 103 K CA -0.678 55.665 56.287 0.093 0.000 0.922 103 K CB 0.259 32.797 32.500 0.063 0.000 1.057 103 K HN 0.351 nan 8.250 nan 0.000 0.479 104 L N 5.018 126.367 121.223 0.210 0.000 2.278 104 L HA 0.189 4.520 4.340 -0.015 0.000 0.287 104 L C -0.265 176.703 176.870 0.163 0.000 1.072 104 L CA 0.846 55.796 54.840 0.184 0.000 0.819 104 L CB 0.625 42.836 42.059 0.254 0.000 1.176 104 L HN 0.798 nan 8.230 nan 0.000 0.435 105 E N 3.395 123.679 120.200 0.140 0.000 4.498 105 E HA 0.433 4.774 4.350 -0.015 0.000 0.200 105 E C -0.956 175.721 176.600 0.128 0.000 1.108 105 E CA -0.960 55.531 56.400 0.151 0.000 0.970 105 E CB 0.822 30.651 29.700 0.216 0.000 2.109 105 E HN 0.380 nan 8.360 nan 0.000 0.453 106 K N 0.529 120.949 120.400 0.032 0.000 2.508 106 K HA 0.482 4.793 4.320 -0.015 0.000 0.260 106 K C -1.552 174.922 176.600 -0.210 0.000 0.949 106 K CA -0.484 55.805 56.287 0.003 0.000 0.834 106 K CB 2.178 34.700 32.500 0.037 0.000 1.365 106 K HN 0.451 nan 8.250 nan 0.000 0.437 107 R N 0.484 120.692 120.500 -0.487 0.000 2.747 107 R HA 0.634 4.965 4.340 -0.015 0.000 0.272 107 R C -1.371 174.692 176.300 -0.394 0.000 1.032 107 R CA -1.091 54.729 56.100 -0.466 0.000 0.896 107 R CB 0.620 30.597 30.300 -0.538 0.000 1.253 107 R HN 0.506 nan 8.270 nan 0.000 0.461 108 A N 0.975 123.685 122.820 -0.185 0.000 2.425 108 A HA 0.231 4.542 4.320 -0.015 0.000 0.242 108 A C -0.567 177.074 177.584 0.095 0.000 1.077 108 A CA -0.118 51.907 52.037 -0.021 0.000 0.781 108 A CB -0.138 18.864 19.000 0.004 0.000 1.020 108 A HN 0.644 nan 8.150 nan 0.000 0.494 109 D N 0.247 120.784 120.400 0.228 0.000 2.423 109 D HA 0.455 5.086 4.640 -0.015 0.000 0.238 109 D C 0.128 176.598 176.300 0.283 0.000 1.142 109 D CA 1.428 55.642 54.000 0.356 0.000 0.884 109 D CB 0.902 41.856 40.800 0.256 0.000 1.199 109 D HN 0.771 nan 8.370 nan 0.000 0.438 110 A N 0.710 123.752 122.820 0.370 0.000 2.455 110 A HA 0.691 5.002 4.320 -0.015 0.000 0.300 110 A C -0.629 177.124 177.584 0.282 0.000 1.040 110 A CA -0.710 51.487 52.037 0.268 0.000 0.697 110 A CB 1.514 20.649 19.000 0.225 0.000 1.265 110 A HN 0.543 nan 8.150 nan 0.000 0.407 111 A N 3.512 126.442 122.820 0.183 0.000 2.388 111 A HA 0.722 5.034 4.320 -0.015 0.000 0.257 111 A C -2.288 175.335 177.584 0.066 0.000 1.095 111 A CA -1.378 50.722 52.037 0.105 0.000 0.791 111 A CB -0.337 18.718 19.000 0.092 0.000 1.029 111 A HN 0.589 nan 8.150 nan 0.000 0.489 112 P HA 0.137 nan 4.420 nan 0.000 0.271 112 P C -0.366 176.966 177.300 0.053 0.000 1.216 112 P CA 0.160 63.289 63.100 0.048 0.000 0.776 112 P CB 0.445 32.051 31.700 -0.158 0.000 0.881 113 T N 2.456 117.069 114.554 0.099 0.000 2.729 113 T HA 0.270 4.611 4.350 -0.015 0.000 0.296 113 T C 0.214 174.971 174.700 0.095 0.000 0.928 113 T CA -0.207 61.942 62.100 0.081 0.000 1.045 113 T CB 0.081 69.000 68.868 0.085 0.000 0.902 113 T HN 0.082 nan 8.240 nan 0.000 0.500 114 V N 3.770 123.718 119.914 0.056 0.000 2.427 114 V HA 0.608 4.719 4.120 -0.015 0.000 0.286 114 V C 0.088 176.216 176.094 0.057 0.000 1.034 114 V CA -0.621 61.710 62.300 0.050 0.000 0.893 114 V CB 1.777 33.587 31.823 -0.021 0.000 0.982 114 V HN 0.913 nan 8.190 nan 0.000 0.452 115 S N 4.742 120.506 115.700 0.108 0.000 2.575 115 S HA 0.673 5.134 4.470 -0.015 0.000 0.278 115 S C -0.730 173.832 174.600 -0.064 0.000 1.139 115 S CA -0.398 57.814 58.200 0.021 0.000 0.954 115 S CB 1.927 65.241 63.200 0.190 0.000 1.054 115 S HN 0.680 nan 8.310 nan 0.000 0.483 116 I N 2.538 122.920 120.570 -0.314 0.000 2.603 116 I HA 0.694 4.855 4.170 -0.015 0.000 0.300 116 I C -1.900 173.872 176.117 -0.575 0.000 1.017 116 I CA -1.124 60.077 61.300 -0.164 0.000 1.098 116 I CB 1.123 39.191 38.000 0.113 0.000 1.279 116 I HN 0.594 nan 8.210 nan 0.000 0.437 117 F N 6.465 126.472 119.950 0.094 0.000 2.562 117 F HA 0.503 5.024 4.527 -0.011 0.000 0.319 117 F C -2.335 173.344 175.800 -0.202 0.000 1.154 117 F CA -2.001 55.951 58.000 -0.079 0.000 0.931 117 F CB 1.425 40.399 39.000 -0.043 0.000 1.198 117 F HN 0.242 nan 8.300 nan 0.000 0.444 118 P HA 0.192 nan 4.420 nan 0.000 0.273 118 P C -2.566 174.567 177.300 -0.279 0.000 1.250 118 P CA -1.161 61.594 63.100 -0.575 0.000 0.793 118 P CB -0.014 31.178 31.700 -0.846 0.000 1.011 119 P HA 0.008 nan 4.420 nan 0.000 0.266 119 P C -0.076 177.087 177.300 -0.228 0.000 1.195 119 P CA 0.231 63.117 63.100 -0.358 0.000 0.768 119 P CB 0.051 31.378 31.700 -0.621 0.000 0.838 120 S N 1.063 116.669 115.700 -0.157 0.000 2.585 120 S HA 0.103 4.564 4.470 -0.015 0.000 0.273 120 S C 1.292 175.837 174.600 -0.091 0.000 1.339 120 S CA -0.201 57.938 58.200 -0.102 0.000 1.028 120 S CB 0.428 63.581 63.200 -0.078 0.000 0.906 120 S HN 0.322 nan 8.310 nan 0.000 0.528 121 S N 1.938 117.603 115.700 -0.058 0.000 2.374 121 S HA -0.156 4.305 4.470 -0.015 0.000 0.227 121 S C 1.728 176.305 174.600 -0.038 0.000 1.037 121 S CA 1.893 60.071 58.200 -0.038 0.000 1.024 121 S CB -0.605 62.582 63.200 -0.021 0.000 0.861 121 S HN 0.872 nan 8.310 nan 0.000 0.456 122 E N 1.139 121.315 120.200 -0.040 0.000 2.051 122 E HA -0.179 4.163 4.350 -0.015 0.000 0.192 122 E C 2.202 178.776 176.600 -0.044 0.000 0.991 122 E CA 1.084 57.462 56.400 -0.036 0.000 0.799 122 E CB -0.193 29.486 29.700 -0.035 0.000 0.748 122 E HN 0.528 nan 8.360 nan 0.000 0.449 123 Q N 0.341 120.104 119.800 -0.063 0.000 2.079 123 Q HA -0.141 4.190 4.340 -0.015 0.000 0.200 123 Q C 2.143 178.103 176.000 -0.067 0.000 0.974 123 Q CA 0.962 56.722 55.803 -0.072 0.000 0.840 123 Q CB -0.026 28.651 28.738 -0.101 0.000 0.898 123 Q HN 0.298 nan 8.270 nan 0.000 0.430 124 L N 0.400 121.579 121.223 -0.073 0.000 2.042 124 L HA -0.205 4.126 4.340 -0.015 0.000 0.210 124 L C 2.752 179.612 176.870 -0.018 0.000 1.076 124 L CA 1.802 56.613 54.840 -0.048 0.000 0.749 124 L CB -0.915 41.124 42.059 -0.034 0.000 0.893 124 L HN 0.448 nan 8.230 nan 0.000 0.432 125 T N -3.503 111.041 114.554 -0.017 0.000 2.833 125 T HA -0.179 4.162 4.350 -0.015 0.000 0.269 125 T C 1.924 176.618 174.700 -0.010 0.000 1.054 125 T CA 1.321 63.416 62.100 -0.009 0.000 1.135 125 T CB -0.524 68.338 68.868 -0.009 0.000 0.869 125 T HN 0.452 nan 8.240 nan 0.000 0.466 126 S N 0.607 116.297 115.700 -0.018 0.000 2.522 126 S HA 0.388 4.849 4.470 -0.015 0.000 0.227 126 S C 1.926 176.518 174.600 -0.014 0.000 0.986 126 S CA 0.612 58.802 58.200 -0.017 0.000 0.929 126 S CB -0.611 62.575 63.200 -0.024 0.000 0.769 126 S HN 1.341 nan 8.310 nan 0.000 0.529 127 G N -0.449 108.344 108.800 -0.013 0.000 2.184 127 G HA2 0.021 3.972 3.960 -0.015 0.000 0.206 127 G HA3 0.021 3.972 3.960 -0.015 0.000 0.206 127 G C 0.276 175.171 174.900 -0.010 0.000 0.995 127 G CA -0.267 44.831 45.100 -0.004 0.000 0.651 127 G HN 1.082 nan 8.290 nan 0.000 0.511 128 G N -0.779 108.002 108.800 -0.031 0.000 2.537 128 G HA2 0.879 4.831 3.960 -0.015 0.000 0.323 128 G HA3 0.879 4.831 3.960 -0.015 0.000 0.323 128 G C -0.386 174.460 174.900 -0.091 0.000 1.207 128 G CA -0.147 44.924 45.100 -0.048 0.000 0.976 128 G HN 1.654 nan 8.290 nan 0.000 0.487 129 A N 0.409 123.156 122.820 -0.122 0.000 2.611 129 A HA 0.670 4.981 4.320 -0.015 0.000 0.282 129 A C -0.332 177.107 177.584 -0.242 0.000 1.114 129 A CA -0.419 51.469 52.037 -0.248 0.000 0.800 129 A CB 0.981 19.810 19.000 -0.284 0.000 1.325 129 A HN 0.683 nan 8.150 nan 0.000 0.411 130 S N 0.821 116.375 115.700 -0.243 0.000 2.462 130 S HA 0.624 5.085 4.470 -0.015 0.000 0.294 130 S C -0.037 174.421 174.600 -0.236 0.000 1.144 130 S CA -0.472 57.598 58.200 -0.217 0.000 1.088 130 S CB 1.451 64.555 63.200 -0.160 0.000 1.009 130 S HN 0.659 nan 8.310 nan 0.000 0.484 131 V N 3.735 123.496 119.914 -0.254 0.000 2.459 131 V HA 0.538 4.650 4.120 -0.015 0.000 0.295 131 V C -0.316 175.753 176.094 -0.043 0.000 1.029 131 V CA -0.675 61.543 62.300 -0.137 0.000 0.874 131 V CB 1.538 33.267 31.823 -0.157 0.000 0.985 131 V HN 0.650 nan 8.190 nan 0.000 0.438 132 V N 3.364 123.389 119.914 0.185 0.000 2.555 132 V HA 0.490 4.601 4.120 -0.015 0.000 0.302 132 V C -0.364 175.911 176.094 0.301 0.000 1.038 132 V CA -0.499 61.890 62.300 0.149 0.000 0.887 132 V CB 1.910 33.639 31.823 -0.156 0.000 0.991 132 V HN 1.012 nan 8.190 nan 0.000 0.434 133 c N 5.851 124.538 118.600 0.144 0.000 2.364 133 c HA 0.747 5.308 4.570 -0.015 0.000 0.324 133 c C -0.787 173.191 174.090 -0.186 0.000 1.234 133 c CA -0.655 55.661 56.329 -0.021 0.000 1.417 133 c CB -0.202 42.162 42.510 -0.243 0.000 2.101 133 c HN 0.684 nan 8.230 nan 0.000 0.466 134 F N 5.728 125.799 119.950 0.202 0.000 2.421 134 F HA 0.703 5.220 4.527 -0.017 0.000 0.337 134 F C -0.054 175.804 175.800 0.095 0.000 1.105 134 F CA -0.815 57.272 58.000 0.144 0.000 1.049 134 F CB 1.318 40.429 39.000 0.186 0.000 1.139 134 F HN 0.277 nan 8.300 nan 0.000 0.479 135 L N 4.459 125.861 121.223 0.298 0.000 2.377 135 L HA 0.456 4.787 4.340 -0.015 0.000 0.270 135 L C -0.757 176.357 176.870 0.405 0.000 0.991 135 L CA -0.386 54.587 54.840 0.221 0.000 0.851 135 L CB 0.892 42.965 42.059 0.023 0.000 1.218 135 L HN 0.427 nan 8.230 nan 0.000 0.420 136 N N 2.126 121.020 118.700 0.324 0.000 2.314 136 N HA 0.402 5.134 4.740 -0.015 0.000 0.304 136 N C -0.419 175.230 175.510 0.232 0.000 1.073 136 N CA -0.847 52.353 53.050 0.251 0.000 0.822 136 N CB 1.567 40.133 38.487 0.131 0.000 1.280 136 N HN 0.491 nan 8.380 nan 0.000 0.489 137 N N -0.197 118.572 118.700 0.115 0.000 2.746 137 N HA -0.203 4.528 4.740 -0.015 0.000 0.250 137 N C -1.267 174.330 175.510 0.144 0.000 1.055 137 N CA 0.550 53.634 53.050 0.057 0.000 0.699 137 N CB -1.590 36.930 38.487 0.055 0.000 0.919 137 N HN 0.491 nan 8.380 nan 0.000 0.548 138 F N -1.792 118.232 119.950 0.123 0.000 2.541 138 F HA 0.846 5.362 4.527 -0.018 0.000 0.331 138 F C -0.225 175.779 175.800 0.339 0.000 1.057 138 F CA -1.374 56.691 58.000 0.108 0.000 0.975 138 F CB 1.216 40.120 39.000 -0.160 0.000 1.246 138 F HN 0.013 nan 8.300 nan 0.000 0.484 139 Y N 2.182 122.771 120.300 0.481 0.000 2.480 139 Y HA 0.473 5.015 4.550 -0.015 0.000 0.329 139 Y C -2.946 173.259 175.900 0.508 0.000 1.127 139 Y CA -2.202 56.176 58.100 0.463 0.000 1.037 139 Y CB 2.420 41.041 38.460 0.269 0.000 1.320 139 Y HN 0.534 nan 8.280 nan 0.000 0.446 140 P HA 0.131 nan 4.420 nan 0.000 0.279 140 P C -0.379 176.867 177.300 -0.089 0.000 1.282 140 P CA -0.145 62.481 63.100 -0.789 0.000 0.788 140 P CB 1.041 32.390 31.700 -0.584 0.000 1.139 141 K N -0.731 119.431 120.400 -0.397 0.000 2.288 141 K HA -0.013 4.298 4.320 -0.015 0.000 0.201 141 K C -0.064 176.554 176.600 0.031 0.000 1.048 141 K CA 0.805 56.864 56.287 -0.381 0.000 0.956 141 K CB -0.490 31.363 32.500 -1.077 0.000 0.746 141 K HN 0.285 nan 8.250 nan 0.000 0.461 142 D N 1.956 122.329 120.400 -0.045 0.000 2.401 142 D HA 0.145 4.776 4.640 -0.015 0.000 0.254 142 D C -0.340 176.001 176.300 0.067 0.000 1.192 142 D CA 0.533 54.518 54.000 -0.026 0.000 0.885 142 D CB 1.006 41.750 40.800 -0.093 0.000 1.147 142 D HN 0.257 nan 8.370 nan 0.000 0.478 143 I N 1.766 122.375 120.570 0.064 0.000 2.787 143 I HA 0.140 4.301 4.170 -0.015 0.000 0.294 143 I C -1.560 174.574 176.117 0.027 0.000 1.365 143 I CA -0.692 60.627 61.300 0.031 0.000 1.029 143 I CB 2.430 40.330 38.000 -0.165 0.000 1.313 143 I HN 0.171 nan 8.210 nan 0.000 0.431 144 N N 6.264 124.961 118.700 -0.005 0.000 2.392 144 N HA 0.571 5.302 4.740 -0.015 0.000 0.283 144 N C -1.864 173.624 175.510 -0.037 0.000 1.003 144 N CA -0.339 52.713 53.050 0.003 0.000 0.892 144 N CB 2.123 40.607 38.487 -0.005 0.000 1.193 144 N HN 0.314 nan 8.380 nan 0.000 0.487 145 V N 3.232 123.130 119.914 -0.028 0.000 2.487 145 V HA 0.413 4.524 4.120 -0.015 0.000 0.298 145 V C -0.195 175.835 176.094 -0.106 0.000 1.028 145 V CA -0.741 61.491 62.300 -0.114 0.000 0.860 145 V CB 1.678 33.415 31.823 -0.142 0.000 0.991 145 V HN 0.603 nan 8.190 nan 0.000 0.427 146 K N 3.315 123.613 120.400 -0.170 0.000 2.324 146 K HA 0.496 4.807 4.320 -0.015 0.000 0.253 146 K C -1.716 174.766 176.600 -0.197 0.000 0.932 146 K CA -0.605 55.623 56.287 -0.098 0.000 0.799 146 K CB 1.660 34.129 32.500 -0.051 0.000 1.154 146 K HN 0.619 nan 8.250 nan 0.000 0.425 147 W N 3.325 124.617 121.300 -0.014 0.000 2.417 147 W HA 0.378 5.034 4.660 -0.007 0.000 0.317 147 W C -0.126 176.366 176.519 -0.045 0.000 1.121 147 W CA -0.454 56.880 57.345 -0.018 0.000 1.208 147 W CB 1.265 30.723 29.460 -0.003 0.000 1.253 147 W HN 0.211 nan 8.180 nan 0.000 0.533 148 K N 4.201 124.717 120.400 0.194 0.000 2.443 148 K HA 0.565 4.877 4.320 -0.015 0.000 0.252 148 K C -1.032 175.545 176.600 -0.039 0.000 0.933 148 K CA -0.839 55.474 56.287 0.044 0.000 0.792 148 K CB 2.191 34.682 32.500 -0.015 0.000 1.185 148 K HN 0.347 nan 8.250 nan 0.000 0.425 149 I N 2.656 123.128 120.570 -0.164 0.000 2.389 149 I HA 0.105 4.266 4.170 -0.015 0.000 0.288 149 I C -0.381 175.532 176.117 -0.339 0.000 0.999 149 I CA -0.492 60.564 61.300 -0.406 0.000 1.129 149 I CB 1.587 39.270 38.000 -0.528 0.000 1.288 149 I HN 0.683 nan 8.210 nan 0.000 0.444 150 D N 5.503 125.710 120.400 -0.322 0.000 2.701 150 D HA -0.212 4.419 4.640 -0.015 0.000 0.235 150 D C 1.161 177.394 176.300 -0.111 0.000 1.155 150 D CA 1.622 55.522 54.000 -0.166 0.000 0.649 150 D CB -0.755 40.009 40.800 -0.060 0.000 1.050 150 D HN 1.167 nan 8.370 nan 0.000 0.425 151 G N -1.511 107.222 108.800 -0.113 0.000 2.176 151 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.253 151 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.253 151 G C 0.352 175.217 174.900 -0.060 0.000 0.979 151 G CA 0.464 45.521 45.100 -0.072 0.000 0.641 151 G HN 0.536 nan 8.290 nan 0.000 0.530 152 S N 0.336 115.991 115.700 -0.076 0.000 2.451 152 S HA 0.509 4.970 4.470 -0.015 0.000 0.301 152 S C 0.047 174.620 174.600 -0.045 0.000 1.116 152 S CA -0.492 57.674 58.200 -0.056 0.000 1.093 152 S CB 2.012 65.173 63.200 -0.064 0.000 1.017 152 S HN 0.501 nan 8.310 nan 0.000 0.482 153 E N 1.705 121.896 120.200 -0.016 0.000 2.414 153 E HA 0.066 4.407 4.350 -0.015 0.000 0.263 153 E C -0.213 176.399 176.600 0.019 0.000 1.000 153 E CA -0.122 56.287 56.400 0.016 0.000 0.914 153 E CB 0.462 30.174 29.700 0.020 0.000 0.948 153 E HN 0.270 nan 8.360 nan 0.000 0.444 154 R N 3.220 123.758 120.500 0.063 0.000 2.320 154 R HA 0.130 4.462 4.340 -0.015 0.000 0.319 154 R C 0.052 176.404 176.300 0.086 0.000 0.969 154 R CA 0.003 56.128 56.100 0.043 0.000 0.857 154 R CB 0.744 31.049 30.300 0.008 0.000 1.160 154 R HN 0.646 nan 8.270 nan 0.000 0.491 155 Q N 1.500 121.333 119.800 0.055 0.000 2.339 155 Q HA 0.173 4.504 4.340 -0.015 0.000 0.205 155 Q C -0.306 175.724 176.000 0.051 0.000 0.925 155 Q CA 0.590 56.434 55.803 0.069 0.000 0.898 155 Q CB 0.442 29.211 28.738 0.051 0.000 1.013 155 Q HN 0.543 nan 8.270 nan 0.000 0.504 156 N N -0.934 117.778 118.700 0.020 0.000 2.466 156 N HA 0.432 5.164 4.740 -0.015 0.000 0.294 156 N C 0.068 175.563 175.510 -0.025 0.000 1.129 156 N CA 0.346 53.400 53.050 0.006 0.000 0.931 156 N CB 1.640 40.130 38.487 0.004 0.000 1.193 156 N HN 0.148 nan 8.380 nan 0.000 0.500 157 G N -0.785 107.999 108.800 -0.027 0.000 2.141 157 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.242 157 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.242 157 G C -0.365 174.484 174.900 -0.085 0.000 0.982 157 G CA -0.054 45.011 45.100 -0.058 0.000 0.662 157 G HN 0.401 nan 8.290 nan 0.000 0.527 158 V N 0.675 120.564 119.914 -0.041 0.000 2.539 158 V HA 0.778 4.889 4.120 -0.015 0.000 0.292 158 V C 0.419 176.517 176.094 0.007 0.000 1.045 158 V CA -0.598 61.690 62.300 -0.021 0.000 0.945 158 V CB 1.975 33.846 31.823 0.079 0.000 0.993 158 V HN 0.495 nan 8.190 nan 0.000 0.464 159 L N 4.527 125.748 121.223 -0.002 0.000 2.404 159 L HA 0.633 4.965 4.340 -0.015 0.000 0.272 159 L C -0.893 175.948 176.870 -0.049 0.000 0.980 159 L CA -0.256 54.578 54.840 -0.011 0.000 0.836 159 L CB 1.524 43.569 42.059 -0.023 0.000 1.238 159 L HN 0.591 nan 8.230 nan 0.000 0.408 160 N N 2.545 121.179 118.700 -0.111 0.000 2.361 160 N HA 0.538 5.269 4.740 -0.015 0.000 0.302 160 N C -1.331 173.876 175.510 -0.505 0.000 1.074 160 N CA -0.415 52.402 53.050 -0.389 0.000 0.850 160 N CB 2.217 40.347 38.487 -0.595 0.000 1.228 160 N HN 0.496 nan 8.380 nan 0.000 0.491 161 S N 0.790 116.126 115.700 -0.606 0.000 2.549 161 S HA 0.695 5.156 4.470 -0.015 0.000 0.280 161 S C -1.737 172.611 174.600 -0.419 0.000 1.109 161 S CA -0.701 57.304 58.200 -0.326 0.000 0.905 161 S CB 0.849 64.011 63.200 -0.063 0.000 1.081 161 S HN 0.405 nan 8.310 nan 0.000 0.477 162 W N 2.446 123.824 121.300 0.130 0.000 2.819 162 W HA 0.364 5.019 4.660 -0.008 0.000 0.337 162 W C 0.116 176.710 176.519 0.125 0.000 1.077 162 W CA -0.759 56.675 57.345 0.148 0.000 1.226 162 W CB 1.573 31.117 29.460 0.141 0.000 1.419 162 W HN 0.776 nan 8.180 nan 0.000 0.502 163 T N -1.200 113.544 114.554 0.317 0.000 2.899 163 T HA 0.244 4.586 4.350 -0.015 0.000 0.284 163 T C -0.035 174.806 174.700 0.234 0.000 1.004 163 T CA -0.610 61.612 62.100 0.204 0.000 1.043 163 T CB 1.595 70.527 68.868 0.106 0.000 1.013 163 T HN 0.132 nan 8.240 nan 0.000 0.518 164 D N 0.814 121.304 120.400 0.149 0.000 2.358 164 D HA 0.113 4.745 4.640 -0.015 0.000 0.244 164 D C 0.409 176.711 176.300 0.003 0.000 1.163 164 D CA -0.262 53.818 54.000 0.134 0.000 0.945 164 D CB 0.483 41.334 40.800 0.083 0.000 1.152 164 D HN 0.716 nan 8.370 nan 0.000 0.451 165 Q N 0.935 120.676 119.800 -0.099 0.000 2.283 165 Q HA -0.086 4.245 4.340 -0.015 0.000 0.301 165 Q C -0.593 175.244 176.000 -0.270 0.000 1.063 165 Q CA 0.045 55.539 55.803 -0.514 0.000 0.952 165 Q CB 0.402 28.897 28.738 -0.406 0.000 1.166 165 Q HN 0.270 nan 8.270 nan 0.000 0.381 166 D N 1.533 121.757 120.400 -0.293 0.000 2.458 166 D HA -0.052 4.579 4.640 -0.015 0.000 0.243 166 D C 0.869 177.097 176.300 -0.120 0.000 1.146 166 D CA 0.720 54.624 54.000 -0.161 0.000 0.877 166 D CB 0.888 41.601 40.800 -0.145 0.000 1.176 166 D HN 0.603 nan 8.370 nan 0.000 0.461 167 S N 3.157 118.811 115.700 -0.076 0.000 2.423 167 S HA -0.124 4.338 4.470 -0.015 0.000 0.231 167 S C 1.355 175.924 174.600 -0.053 0.000 1.014 167 S CA 0.717 58.885 58.200 -0.054 0.000 0.965 167 S CB 0.008 63.188 63.200 -0.033 0.000 0.785 167 S HN 0.496 nan 8.310 nan 0.000 0.495 168 K N 1.136 121.502 120.400 -0.057 0.000 2.172 168 K HA 0.061 4.372 4.320 -0.015 0.000 0.203 168 K C 1.440 178.003 176.600 -0.061 0.000 1.040 168 K CA 1.123 57.380 56.287 -0.050 0.000 0.974 168 K CB -0.124 32.352 32.500 -0.041 0.000 0.857 168 K HN 0.515 nan 8.250 nan 0.000 0.464 169 D N -0.594 119.762 120.400 -0.073 0.000 2.369 169 D HA 0.041 4.672 4.640 -0.015 0.000 0.211 169 D C -0.021 176.209 176.300 -0.116 0.000 1.077 169 D CA 0.129 54.081 54.000 -0.081 0.000 0.842 169 D CB 0.484 41.248 40.800 -0.061 0.000 0.947 169 D HN -0.056 nan 8.370 nan 0.000 0.509 170 S N -1.048 114.565 115.700 -0.145 0.000 3.380 170 S HA -0.199 4.262 4.470 -0.015 0.000 0.300 170 S C 0.663 175.116 174.600 -0.245 0.000 1.255 170 S CA 1.087 59.169 58.200 -0.197 0.000 0.963 170 S CB -2.705 60.386 63.200 -0.182 0.000 1.106 170 S HN 0.856 nan 8.310 nan 0.000 0.629 171 T N -1.163 113.261 114.554 -0.217 0.000 2.824 171 T HA 0.703 5.044 4.350 -0.015 0.000 0.277 171 T C -0.154 174.255 174.700 -0.485 0.000 0.975 171 T CA -0.486 61.504 62.100 -0.182 0.000 0.966 171 T CB 0.770 69.599 68.868 -0.066 0.000 1.054 171 T HN 0.207 nan 8.240 nan 0.000 0.533 172 Y N -0.962 119.153 120.300 -0.308 0.000 2.562 172 Y HA 0.657 5.198 4.550 -0.016 0.000 0.343 172 Y C 0.453 175.925 175.900 -0.714 0.000 1.025 172 Y CA -0.907 56.900 58.100 -0.488 0.000 1.082 172 Y CB 2.589 40.674 38.460 -0.626 0.000 1.264 172 Y HN 0.776 nan 8.280 nan 0.000 0.478 173 S N 2.014 117.617 115.700 -0.162 0.000 2.595 173 S HA 0.711 5.173 4.470 -0.015 0.000 0.281 173 S C -1.370 173.403 174.600 0.290 0.000 1.117 173 S CA -0.915 57.324 58.200 0.064 0.000 0.873 173 S CB 2.112 65.358 63.200 0.076 0.000 1.108 173 S HN 0.652 nan 8.310 nan 0.000 0.477 174 M N 1.841 121.679 119.600 0.398 0.000 2.484 174 M HA 0.625 5.096 4.480 -0.015 0.000 0.289 174 M C -1.542 174.856 176.300 0.164 0.000 1.206 174 M CA -0.295 55.122 55.300 0.195 0.000 0.892 174 M CB 2.117 34.853 32.600 0.226 0.000 1.712 174 M HN 0.628 nan 8.290 nan 0.000 0.462 175 S N 1.945 117.649 115.700 0.007 0.000 2.532 175 S HA 0.702 5.163 4.470 -0.015 0.000 0.299 175 S C -1.505 173.014 174.600 -0.135 0.000 1.105 175 S CA -0.451 57.767 58.200 0.029 0.000 1.018 175 S CB 1.762 65.058 63.200 0.159 0.000 1.021 175 S HN 0.720 nan 8.310 nan 0.000 0.483 176 S N 3.009 118.660 115.700 -0.083 0.000 2.561 176 S HA 0.703 5.164 4.470 -0.015 0.000 0.303 176 S C -1.126 173.600 174.600 0.210 0.000 1.110 176 S CA -0.369 57.869 58.200 0.063 0.000 1.034 176 S CB 1.259 64.541 63.200 0.137 0.000 1.010 176 S HN 0.740 nan 8.310 nan 0.000 0.482 177 T N 5.013 119.631 114.554 0.106 0.000 2.809 177 T HA 0.447 4.788 4.350 -0.015 0.000 0.284 177 T C -1.103 173.495 174.700 -0.170 0.000 0.992 177 T CA -0.404 61.683 62.100 -0.022 0.000 0.957 177 T CB 1.061 69.883 68.868 -0.077 0.000 0.942 177 T HN 0.516 nan 8.240 nan 0.000 0.439 178 L N 4.101 125.023 121.223 -0.501 0.000 2.280 178 L HA 0.608 4.940 4.340 -0.015 0.000 0.287 178 L C -0.336 176.297 176.870 -0.396 0.000 1.023 178 L CA 0.159 54.611 54.840 -0.647 0.000 0.819 178 L CB 0.985 42.211 42.059 -1.389 0.000 1.212 178 L HN 0.545 nan 8.230 nan 0.000 0.420 179 T N 6.636 121.049 114.554 -0.236 0.000 2.770 179 T HA 0.641 4.982 4.350 -0.015 0.000 0.283 179 T C -0.129 174.507 174.700 -0.107 0.000 0.988 179 T CA -0.280 61.725 62.100 -0.159 0.000 0.957 179 T CB 0.729 69.529 68.868 -0.113 0.000 0.930 179 T HN 0.469 nan 8.240 nan 0.000 0.443 180 L N 1.952 123.128 121.223 -0.078 0.000 2.271 180 L HA 0.666 4.998 4.340 -0.015 0.000 0.265 180 L C 1.065 177.936 176.870 0.002 0.000 1.013 180 L CA -1.361 53.473 54.840 -0.011 0.000 0.820 180 L CB 1.477 43.576 42.059 0.066 0.000 1.352 180 L HN 0.608 nan 8.230 nan 0.000 0.443 181 T N -3.186 111.390 114.554 0.036 0.000 2.868 181 T HA 0.116 4.458 4.350 -0.015 0.000 0.292 181 T C 0.838 175.585 174.700 0.079 0.000 1.028 181 T CA -0.498 61.626 62.100 0.040 0.000 1.059 181 T CB 1.283 70.177 68.868 0.043 0.000 0.991 181 T HN 0.731 nan 8.240 nan 0.000 0.531 182 K N 0.578 121.016 120.400 0.063 0.000 2.063 182 K HA -0.195 4.117 4.320 -0.015 0.000 0.208 182 K C 1.388 178.078 176.600 0.150 0.000 1.048 182 K CA 1.936 58.287 56.287 0.106 0.000 0.928 182 K CB -0.327 32.211 32.500 0.063 0.000 0.713 182 K HN 0.646 nan 8.250 nan 0.000 0.442 183 D N 0.554 121.012 120.400 0.097 0.000 2.117 183 D HA -0.172 4.460 4.640 -0.015 0.000 0.197 183 D C 1.884 178.245 176.300 0.101 0.000 0.987 183 D CA 1.201 55.250 54.000 0.081 0.000 0.829 183 D CB -0.101 40.729 40.800 0.050 0.000 0.961 183 D HN 0.375 nan 8.370 nan 0.000 0.460 184 E N 0.102 120.381 120.200 0.132 0.000 2.047 184 E HA -0.211 4.130 4.350 -0.015 0.000 0.191 184 E C 2.094 178.867 176.600 0.289 0.000 0.987 184 E CA 0.838 57.350 56.400 0.186 0.000 0.799 184 E CB -0.550 29.252 29.700 0.169 0.000 0.752 184 E HN 0.352 nan 8.360 nan 0.000 0.449 185 Y N 1.409 121.809 120.300 0.166 0.000 2.165 185 Y HA -0.146 4.400 4.550 -0.007 0.000 0.286 185 Y C 1.677 177.709 175.900 0.219 0.000 1.155 185 Y CA 2.237 60.468 58.100 0.218 0.000 1.164 185 Y CB -0.064 38.438 38.460 0.070 0.000 0.978 185 Y HN 0.137 nan 8.280 nan 0.000 0.513 186 E N -0.391 119.855 120.200 0.077 0.000 2.418 186 E HA -0.107 4.234 4.350 -0.015 0.000 0.197 186 E C 2.037 178.592 176.600 -0.074 0.000 1.026 186 E CA 0.253 56.630 56.400 -0.039 0.000 0.862 186 E CB -0.025 29.701 29.700 0.045 0.000 0.799 186 E HN 0.523 nan 8.360 nan 0.000 0.518 187 R N -0.020 120.434 120.500 -0.076 0.000 2.193 187 R HA 0.034 4.365 4.340 -0.015 0.000 0.213 187 R C 0.665 176.693 176.300 -0.454 0.000 1.055 187 R CA 0.629 56.575 56.100 -0.258 0.000 0.995 187 R CB 0.193 30.299 30.300 -0.324 0.000 0.893 187 R HN 0.178 nan 8.270 nan 0.000 0.459 188 H N -1.171 117.857 119.070 -0.069 0.000 2.670 188 H HA 0.248 4.795 4.556 -0.015 0.000 0.361 188 H C 0.065 175.319 175.328 -0.124 0.000 1.169 188 H CA -0.550 55.420 56.048 -0.129 0.000 1.198 188 H CB 1.858 31.495 29.762 -0.209 0.000 1.700 188 H HN -0.002 nan 8.280 nan 0.000 0.542 189 N N -0.075 118.595 118.700 -0.050 0.000 2.607 189 N HA -0.038 4.693 4.740 -0.015 0.000 0.207 189 N C -0.077 175.396 175.510 -0.063 0.000 1.040 189 N CA 0.024 53.058 53.050 -0.026 0.000 0.947 189 N CB 0.425 38.891 38.487 -0.035 0.000 1.293 189 N HN 0.433 nan 8.380 nan 0.000 0.446 190 S N 0.076 115.634 115.700 -0.237 0.000 2.462 190 S HA 0.442 4.904 4.470 -0.015 0.000 0.294 190 S C -1.292 172.968 174.600 -0.566 0.000 1.144 190 S CA -0.688 57.356 58.200 -0.261 0.000 1.088 190 S CB 0.554 63.655 63.200 -0.165 0.000 1.009 190 S HN 0.129 nan 8.310 nan 0.000 0.484 191 Y N 0.932 120.966 120.300 -0.444 0.000 2.350 191 Y HA 0.564 5.106 4.550 -0.014 0.000 0.338 191 Y C 0.356 176.107 175.900 -0.249 0.000 0.961 191 Y CA -0.555 57.307 58.100 -0.397 0.000 1.100 191 Y CB 2.578 40.557 38.460 -0.801 0.000 1.179 191 Y HN 0.730 nan 8.280 nan 0.000 0.454 192 T N 2.391 116.989 114.554 0.073 0.000 2.886 192 T HA 0.303 4.645 4.350 -0.015 0.000 0.292 192 T C -1.426 173.248 174.700 -0.042 0.000 1.012 192 T CA -0.579 61.529 62.100 0.013 0.000 0.982 192 T CB 1.231 70.073 68.868 -0.044 0.000 1.018 192 T HN 0.723 nan 8.240 nan 0.000 0.451 193 c N 3.896 122.355 118.600 -0.236 0.000 2.281 193 c HA 0.597 5.159 4.570 -0.015 0.000 0.323 193 c C -0.255 173.638 174.090 -0.329 0.000 1.270 193 c CA -0.367 55.617 56.329 -0.574 0.000 1.559 193 c CB -0.823 41.292 42.510 -0.658 0.000 2.239 193 c HN 0.905 nan 8.230 nan 0.000 0.488 194 E N 3.617 123.636 120.200 -0.302 0.000 2.199 194 E HA 0.642 4.984 4.350 -0.015 0.000 0.265 194 E C -0.735 175.759 176.600 -0.177 0.000 0.882 194 E CA -0.257 56.035 56.400 -0.181 0.000 0.759 194 E CB 2.020 31.648 29.700 -0.121 0.000 1.148 194 E HN 0.845 nan 8.360 nan 0.000 0.412 195 A N 2.400 125.135 122.820 -0.141 0.000 2.350 195 A HA 0.651 4.962 4.320 -0.015 0.000 0.324 195 A C -0.512 177.027 177.584 -0.074 0.000 1.118 195 A CA -0.619 51.341 52.037 -0.128 0.000 0.783 195 A CB 1.547 20.447 19.000 -0.166 0.000 1.236 195 A HN 0.472 nan 8.150 nan 0.000 0.457 196 T N 2.568 117.090 114.554 -0.052 0.000 2.770 196 T HA 0.581 4.922 4.350 -0.015 0.000 0.283 196 T C -0.686 174.030 174.700 0.027 0.000 0.988 196 T CA -0.105 61.985 62.100 -0.017 0.000 0.957 196 T CB 0.306 69.159 68.868 -0.025 0.000 0.930 196 T HN 0.687 nan 8.240 nan 0.000 0.443 197 H N 1.986 121.005 119.070 -0.085 0.000 3.012 197 H HA 0.247 4.795 4.556 -0.014 0.000 0.367 197 H C 0.585 175.890 175.328 -0.037 0.000 1.211 197 H CA -0.749 55.249 56.048 -0.083 0.000 1.139 197 H CB 1.964 31.654 29.762 -0.121 0.000 1.838 197 H HN 0.652 nan 8.280 nan 0.000 0.550 198 K N 0.485 120.587 120.400 -0.496 0.000 2.362 198 K HA -0.077 4.234 4.320 -0.015 0.000 0.200 198 K C 1.045 177.595 176.600 -0.084 0.000 1.046 198 K CA 1.792 57.932 56.287 -0.244 0.000 0.952 198 K CB -0.076 32.272 32.500 -0.253 0.000 0.753 198 K HN 0.463 nan 8.250 nan 0.000 0.466 199 T N -2.213 112.367 114.554 0.042 0.000 3.118 199 T HA -0.001 4.340 4.350 -0.015 0.000 0.260 199 T C 0.749 175.512 174.700 0.105 0.000 1.139 199 T CA 0.107 62.299 62.100 0.154 0.000 1.085 199 T CB 0.133 69.185 68.868 0.307 0.000 0.934 199 T HN 0.142 nan 8.240 nan 0.000 0.518 200 S N 0.851 116.599 115.700 0.079 0.000 2.521 200 S HA 0.453 4.914 4.470 -0.015 0.000 0.295 200 S C 1.108 175.720 174.600 0.021 0.000 1.098 200 S CA -0.322 57.906 58.200 0.047 0.000 0.999 200 S CB 1.710 64.936 63.200 0.043 0.000 1.034 200 S HN 0.416 nan 8.310 nan 0.000 0.483 201 T N 0.763 115.326 114.554 0.014 0.000 3.085 201 T HA 0.147 4.489 4.350 -0.015 0.000 0.263 201 T C 0.784 175.484 174.700 0.000 0.000 1.127 201 T CA 0.616 62.718 62.100 0.004 0.000 1.103 201 T CB -0.419 68.452 68.868 0.005 0.000 0.921 201 T HN 0.673 nan 8.240 nan 0.000 0.510 202 S N 0.273 115.974 115.700 0.002 0.000 2.634 202 S HA 0.702 5.163 4.470 -0.015 0.000 0.296 202 S C -3.350 171.245 174.600 -0.008 0.000 1.104 202 S CA -1.908 56.290 58.200 -0.004 0.000 0.920 202 S CB 1.460 64.658 63.200 -0.004 0.000 1.111 202 S HN -0.051 nan 8.310 nan 0.000 0.493 203 P HA 0.231 nan 4.420 nan 0.000 0.264 203 P C -0.931 176.352 177.300 -0.028 0.000 1.183 203 P CA 0.103 63.188 63.100 -0.026 0.000 0.763 203 P CB 0.073 31.754 31.700 -0.033 0.000 0.807 204 I N 3.166 123.713 120.570 -0.038 0.000 2.301 204 I HA 0.182 4.343 4.170 -0.015 0.000 0.292 204 I C -0.177 175.901 176.117 -0.065 0.000 1.046 204 I CA -0.379 60.895 61.300 -0.044 0.000 1.282 204 I CB 0.746 38.716 38.000 -0.050 0.000 1.409 204 I HN -0.020 nan 8.210 nan 0.000 0.484 205 V N 7.094 126.977 119.914 -0.053 0.000 2.540 205 V HA 0.502 4.614 4.120 -0.015 0.000 0.302 205 V C -0.125 175.940 176.094 -0.049 0.000 1.035 205 V CA -0.822 61.441 62.300 -0.061 0.000 0.873 205 V CB 1.931 33.726 31.823 -0.046 0.000 0.992 205 V HN 0.521 nan 8.190 nan 0.000 0.428 206 K N 2.572 122.937 120.400 -0.060 0.000 2.378 206 K HA 0.803 5.115 4.320 -0.015 0.000 0.252 206 K C -0.947 175.655 176.600 0.002 0.000 0.931 206 K CA -0.431 55.840 56.287 -0.026 0.000 0.794 206 K CB 2.362 34.841 32.500 -0.034 0.000 1.181 206 K HN 0.713 nan 8.250 nan 0.000 0.425 207 S N 1.398 117.127 115.700 0.048 0.000 2.618 207 S HA 0.783 5.244 4.470 -0.015 0.000 0.277 207 S C -1.189 173.524 174.600 0.188 0.000 1.138 207 S CA -0.875 57.361 58.200 0.061 0.000 0.844 207 S CB 1.244 64.445 63.200 0.002 0.000 1.127 207 S HN 0.525 nan 8.310 nan 0.000 0.474 208 F N -0.436 119.587 119.950 0.122 0.000 2.645 208 F HA 0.661 5.177 4.527 -0.018 0.000 0.310 208 F C -1.055 174.848 175.800 0.172 0.000 1.102 208 F CA -0.930 57.139 58.000 0.115 0.000 0.952 208 F CB 1.168 40.225 39.000 0.096 0.000 1.326 208 F HN 0.468 nan 8.300 nan 0.000 0.456 209 N N 2.059 120.940 118.700 0.301 0.000 2.421 209 N HA 0.234 4.966 4.740 -0.015 0.000 0.285 209 N C 0.825 176.580 175.510 0.409 0.000 1.027 209 N CA -0.422 52.767 53.050 0.232 0.000 0.918 209 N CB 2.003 40.570 38.487 0.134 0.000 1.152 209 N HN 1.009 nan 8.380 nan 0.000 0.485 210 R N 3.182 123.901 120.500 0.366 0.000 2.139 210 R HA -0.107 4.224 4.340 -0.015 0.000 0.243 210 R C 0.431 176.847 176.300 0.193 0.000 1.145 210 R CA 1.571 57.858 56.100 0.312 0.000 0.976 210 R CB 0.077 30.395 30.300 0.031 0.000 0.866 210 R HN 0.553 nan 8.270 nan 0.000 0.449 211 N N 1.026 119.808 118.700 0.136 0.000 2.467 211 N HA -0.076 4.655 4.740 -0.015 0.000 0.184 211 N C 0.111 175.675 175.510 0.090 0.000 1.106 211 N CA 0.595 53.700 53.050 0.090 0.000 0.892 211 N CB 0.124 38.645 38.487 0.057 0.000 0.969 211 N HN 0.586 nan 8.380 nan 0.000 0.454 212 E N 0.000 120.271 120.200 0.119 0.000 2.725 212 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 212 E CA 0.000 56.456 56.400 0.093 0.000 0.976 212 E CB 0.000 29.767 29.700 0.111 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440