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 2irw_1_A DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYSTSYN MDRF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.655 176.600 0.091 0.000 1.382 26 E CA 0.000 56.443 56.400 0.072 0.000 0.976 26 E CB 0.000 29.732 29.700 0.053 0.000 0.812 27 F N 2.792 122.738 119.950 -0.005 0.000 2.506 27 F HA 0.388 4.915 4.527 -0.000 0.000 0.351 27 F C -0.144 175.653 175.800 -0.005 0.000 1.136 27 F CA 0.573 58.568 58.000 -0.008 0.000 1.298 27 F CB 0.537 39.528 39.000 -0.015 0.000 1.145 27 F HN 0.320 nan 8.300 nan 0.000 0.593 28 R N 5.768 125.650 120.500 -1.030 0.000 2.564 28 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 28 R C -2.142 173.510 176.300 -1.080 0.000 1.031 28 R CA -1.616 54.030 56.100 -0.757 0.000 0.904 28 R CB 1.800 31.891 30.300 -0.349 0.000 1.199 28 R HN 0.318 nan 8.270 nan 0.000 0.443 29 P HA -0.209 nan 4.420 nan 0.000 0.217 29 P C 0.268 177.458 177.300 -0.183 0.000 1.148 29 P CA 1.292 64.258 63.100 -0.224 0.000 0.834 29 P CB 0.399 32.092 31.700 -0.012 0.000 0.783 30 E N -1.228 118.854 120.200 -0.197 0.000 2.171 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 30 E C 1.882 178.412 176.600 -0.117 0.000 0.997 30 E CA 1.154 57.480 56.400 -0.124 0.000 0.810 30 E CB -0.909 28.724 29.700 -0.110 0.000 0.738 30 E HN 0.304 nan 8.360 nan 0.000 0.467 31 M N -0.354 119.129 119.600 -0.196 0.000 2.267 31 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 31 M C 1.090 177.375 176.300 -0.026 0.000 1.063 31 M CA 0.895 56.121 55.300 -0.124 0.000 1.090 31 M CB 0.060 32.551 32.600 -0.181 0.000 1.392 31 M HN 0.114 nan 8.290 nan 0.000 0.422 32 L N -0.611 120.612 121.223 -0.000 0.000 2.567 32 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 32 L C 1.032 177.924 176.870 0.037 0.000 1.119 32 L CA 0.528 55.400 54.840 0.053 0.000 0.871 32 L CB -0.770 41.351 42.059 0.104 0.000 1.036 32 L HN 0.256 nan 8.230 nan 0.000 0.459 33 Q N 0.863 120.668 119.800 0.009 0.000 2.239 33 Q HA 0.139 4.479 4.340 -0.000 0.000 0.286 33 Q C 1.118 177.134 176.000 0.027 0.000 1.102 33 Q CA 1.124 56.930 55.803 0.004 0.000 0.936 33 Q CB 0.454 29.185 28.738 -0.012 0.000 1.127 33 Q HN 0.548 nan 8.270 nan 0.000 0.380 34 G N 3.995 112.815 108.800 0.033 0.000 2.179 34 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 34 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 34 G C 0.104 175.135 174.900 0.217 0.000 0.977 34 G CA 0.170 45.340 45.100 0.117 0.000 0.641 34 G HN 0.508 nan 8.290 nan 0.000 0.533 35 K N 0.612 121.093 120.400 0.135 0.000 2.319 35 K HA 0.363 4.683 4.320 -0.000 0.000 0.265 35 K C 0.399 177.099 176.600 0.167 0.000 1.000 35 K CA 0.119 56.479 56.287 0.121 0.000 0.943 35 K CB 0.654 33.202 32.500 0.080 0.000 0.950 35 K HN 0.352 nan 8.250 nan 0.000 0.485 36 K N 1.434 121.898 120.400 0.106 0.000 2.334 36 K HA 0.326 4.646 4.320 -0.000 0.000 0.265 36 K C -0.768 175.871 176.600 0.066 0.000 1.039 36 K CA -0.481 55.861 56.287 0.091 0.000 0.920 36 K CB 1.212 33.706 32.500 -0.010 0.000 1.160 36 K HN 0.164 nan 8.250 nan 0.000 0.451 37 V N 4.584 124.552 119.914 0.091 0.000 2.604 37 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 37 V C -0.223 175.921 176.094 0.082 0.000 1.043 37 V CA -0.928 61.416 62.300 0.073 0.000 0.888 37 V CB 1.824 33.694 31.823 0.079 0.000 0.995 37 V HN 0.639 nan 8.190 nan 0.000 0.429 38 I N 3.976 124.589 120.570 0.072 0.000 2.377 38 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 38 I C -0.790 175.396 176.117 0.115 0.000 0.987 38 I CA -0.718 60.654 61.300 0.120 0.000 1.185 38 I CB 1.971 40.040 38.000 0.116 0.000 1.341 38 I HN 0.306 nan 8.210 nan 0.000 0.455 39 V N 4.518 124.515 119.914 0.138 0.000 2.487 39 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 39 V C 0.228 176.374 176.094 0.087 0.000 1.028 39 V CA -0.636 61.715 62.300 0.084 0.000 0.860 39 V CB 1.778 33.635 31.823 0.057 0.000 0.991 39 V HN 0.844 nan 8.190 nan 0.000 0.427 40 T N 0.383 114.973 114.554 0.060 0.000 2.934 40 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 40 T C 0.866 175.613 174.700 0.080 0.000 1.005 40 T CA 0.130 62.267 62.100 0.061 0.000 1.041 40 T CB 1.499 70.481 68.868 0.190 0.000 1.042 40 T HN 1.953 nan 8.240 nan 0.000 0.505 41 G N 0.604 109.446 108.800 0.070 0.000 2.386 41 G HA2 0.057 4.017 3.960 -0.000 0.000 0.295 41 G HA3 0.057 4.017 3.960 -0.000 0.000 0.295 41 G C 0.506 175.422 174.900 0.026 0.000 0.979 41 G CA -0.034 45.109 45.100 0.072 0.000 1.193 41 G HN 1.577 nan 8.290 nan 0.000 0.508 42 A N 0.020 122.840 122.820 0.000 0.000 2.574 42 A HA 0.643 4.963 4.320 -0.000 0.000 0.283 42 A C 1.973 179.522 177.584 -0.060 0.000 1.270 42 A CA 1.201 53.219 52.037 -0.031 0.000 0.945 42 A CB -0.021 18.972 19.000 -0.012 0.000 1.127 42 A HN 1.594 nan 8.150 nan 0.000 0.522 43 S N 0.327 115.998 115.700 -0.047 0.000 2.470 43 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 43 S C 0.731 175.292 174.600 -0.065 0.000 1.006 43 S CA 0.614 58.779 58.200 -0.059 0.000 0.934 43 S CB -0.259 62.909 63.200 -0.054 0.000 0.778 43 S HN 0.710 nan 8.310 nan 0.000 0.517 44 K N -1.547 118.817 120.400 -0.060 0.000 2.571 44 K HA 0.588 4.908 4.320 -0.000 0.000 0.289 44 K C 0.591 177.161 176.600 -0.049 0.000 1.028 44 K CA -0.647 55.607 56.287 -0.056 0.000 0.895 44 K CB 0.347 32.828 32.500 -0.032 0.000 1.534 44 K HN 0.361 nan 8.250 nan 0.000 0.421 45 G N 1.130 109.907 108.800 -0.038 0.000 2.596 45 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.295 45 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.295 45 G C 0.814 175.697 174.900 -0.029 0.000 1.240 45 G CA 0.495 45.583 45.100 -0.020 0.000 0.985 45 G HN 0.674 nan 8.290 nan 0.000 0.555 46 I N 1.982 122.546 120.570 -0.009 0.000 2.286 46 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 46 I C 3.057 179.158 176.117 -0.028 0.000 1.115 46 I CA 1.764 63.058 61.300 -0.009 0.000 1.392 46 I CB -0.790 37.212 38.000 0.004 0.000 1.065 46 I HN 0.638 nan 8.210 nan 0.000 0.418 47 G N 0.770 109.552 108.800 -0.030 0.000 2.453 47 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 47 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 47 G C 1.755 176.596 174.900 -0.097 0.000 1.201 47 G CA 0.802 45.879 45.100 -0.039 0.000 0.784 47 G HN 0.281 nan 8.290 nan 0.000 0.545 48 R N 0.200 120.603 120.500 -0.161 0.000 2.091 48 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 48 R C 2.427 178.417 176.300 -0.516 0.000 1.136 48 R CA 1.625 57.508 56.100 -0.361 0.000 0.959 48 R CB -0.201 29.885 30.300 -0.356 0.000 0.856 48 R HN 0.241 nan 8.270 nan 0.000 0.437 49 E N 0.460 120.508 120.200 -0.255 0.000 2.085 49 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 49 E C 2.024 178.662 176.600 0.063 0.000 0.994 49 E CA 1.503 57.848 56.400 -0.091 0.000 0.801 49 E CB -0.218 29.506 29.700 0.040 0.000 0.743 49 E HN 0.490 nan 8.360 nan 0.000 0.453 50 M N 0.089 119.717 119.600 0.047 0.000 2.086 50 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 50 M C 2.413 178.769 176.300 0.092 0.000 1.067 50 M CA 1.540 56.898 55.300 0.096 0.000 1.116 50 M CB -0.357 32.254 32.600 0.019 0.000 1.348 50 M HN 0.059 nan 8.290 nan 0.000 0.407 51 A N -0.197 122.624 122.820 0.002 0.000 1.940 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 51 A C 1.799 179.485 177.584 0.170 0.000 1.176 51 A CA 1.611 53.674 52.037 0.045 0.000 0.631 51 A CB -0.953 18.034 19.000 -0.022 0.000 0.814 51 A HN 0.467 nan 8.150 nan 0.000 0.446 52 Y N -0.536 119.795 120.300 0.051 0.000 2.220 52 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 52 Y C 2.597 178.473 175.900 -0.040 0.000 1.129 52 Y CA 0.739 58.839 58.100 -0.001 0.000 1.161 52 Y CB -1.184 37.266 38.460 -0.017 0.000 0.997 52 Y HN 0.462 nan 8.280 nan 0.000 0.522 53 H N -0.149 119.030 119.070 0.180 0.000 2.319 53 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 53 H C 2.365 177.747 175.328 0.091 0.000 1.092 53 H CA 1.826 57.938 56.048 0.106 0.000 1.302 53 H CB -0.496 29.302 29.762 0.060 0.000 1.373 53 H HN 0.294 nan 8.280 nan 0.000 0.497 54 L N 0.103 121.454 121.223 0.214 0.000 2.083 54 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 54 L C 2.959 179.889 176.870 0.100 0.000 1.083 54 L CA 0.896 55.821 54.840 0.142 0.000 0.752 54 L CB -0.485 41.646 42.059 0.120 0.000 0.899 54 L HN 0.198 nan 8.230 nan 0.000 0.433 55 A N 0.155 123.037 122.820 0.102 0.000 1.908 55 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 55 A C 2.342 179.932 177.584 0.009 0.000 1.181 55 A CA 1.836 53.902 52.037 0.048 0.000 0.627 55 A CB -0.378 18.655 19.000 0.056 0.000 0.818 55 A HN 0.320 nan 8.150 nan 0.000 0.445 56 K N -1.181 119.234 120.400 0.025 0.000 2.148 56 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 56 K C 1.606 178.224 176.600 0.029 0.000 1.050 56 K CA 1.442 57.735 56.287 0.010 0.000 0.942 56 K CB -0.181 32.333 32.500 0.024 0.000 0.724 56 K HN 0.496 nan 8.250 nan 0.000 0.446 57 M N -0.257 119.380 119.600 0.060 0.000 2.618 57 M HA 0.079 4.559 4.480 -0.000 0.000 0.240 57 M C 0.493 176.802 176.300 0.015 0.000 1.123 57 M CA 0.392 55.724 55.300 0.053 0.000 1.060 57 M CB 0.668 33.326 32.600 0.096 0.000 1.535 57 M HN 0.310 nan 8.290 nan 0.000 0.507 58 G N 1.281 110.076 108.800 -0.007 0.000 2.272 58 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 58 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 58 G C -0.001 174.855 174.900 -0.072 0.000 1.067 58 G CA 0.117 45.188 45.100 -0.048 0.000 0.902 58 G HN 0.681 nan 8.290 nan 0.000 0.500 59 A N 0.035 122.831 122.820 -0.040 0.000 2.269 59 A HA 0.770 5.090 4.320 -0.000 0.000 0.319 59 A C 0.381 177.913 177.584 -0.086 0.000 1.110 59 A CA -0.651 51.373 52.037 -0.022 0.000 0.847 59 A CB 0.590 19.624 19.000 0.055 0.000 1.161 59 A HN 0.484 nan 8.150 nan 0.000 0.497 60 H N -0.209 118.892 119.070 0.051 0.000 2.548 60 H HA 0.445 5.001 4.556 -0.000 0.000 0.331 60 H C -0.986 174.388 175.328 0.077 0.000 1.093 60 H CA 0.164 56.251 56.048 0.065 0.000 1.367 60 H CB 1.206 31.000 29.762 0.054 0.000 1.455 60 H HN 0.270 nan 8.280 nan 0.000 0.519 61 V N 4.555 124.591 119.914 0.204 0.000 2.569 61 V HA 0.136 4.256 4.120 -0.000 0.000 0.301 61 V C -0.317 175.898 176.094 0.203 0.000 1.044 61 V CA -0.749 61.653 62.300 0.169 0.000 0.874 61 V CB 2.182 34.086 31.823 0.135 0.000 1.002 61 V HN 0.447 nan 8.190 nan 0.000 0.424 62 V N 5.877 125.906 119.914 0.191 0.000 2.384 62 V HA 0.578 4.698 4.120 -0.000 0.000 0.287 62 V C -0.052 176.207 176.094 0.276 0.000 1.020 62 V CA -0.592 61.851 62.300 0.238 0.000 0.850 62 V CB 1.837 33.763 31.823 0.173 0.000 0.987 62 V HN 0.731 nan 8.190 nan 0.000 0.436 63 V N 2.096 122.179 119.914 0.282 0.000 2.850 63 V HA 0.976 5.096 4.120 -0.000 0.000 0.315 63 V C -0.208 176.022 176.094 0.227 0.000 1.064 63 V CA -0.302 62.131 62.300 0.222 0.000 0.979 63 V CB 1.898 33.813 31.823 0.154 0.000 1.039 63 V HN 0.852 nan 8.190 nan 0.000 0.452 64 T N 0.959 115.560 114.554 0.079 0.000 2.853 64 T HA 0.883 5.233 4.350 -0.000 0.000 0.311 64 T C -0.606 174.060 174.700 -0.057 0.000 1.307 64 T CA 0.454 62.530 62.100 -0.040 0.000 1.019 64 T CB 1.601 70.186 68.868 -0.472 0.000 1.264 64 T HN 2.307 nan 8.240 nan 0.000 0.497 65 A N 2.560 125.346 122.820 -0.056 0.000 2.775 65 A HA 0.615 4.935 4.320 -0.000 0.000 0.305 65 A C 0.229 177.762 177.584 -0.086 0.000 1.082 65 A CA -0.438 51.559 52.037 -0.067 0.000 0.591 65 A CB 0.171 19.145 19.000 -0.044 0.000 1.472 65 A HN 0.747 nan 8.150 nan 0.000 0.636 66 R N -0.078 120.370 120.500 -0.087 0.000 2.128 66 R HA 0.195 4.535 4.340 -0.000 0.000 0.211 66 R C 0.685 176.936 176.300 -0.083 0.000 1.067 66 R CA 1.047 57.083 56.100 -0.108 0.000 1.010 66 R CB 0.122 30.365 30.300 -0.095 0.000 0.922 66 R HN 0.502 nan 8.270 nan 0.000 0.457 67 S N 1.645 117.301 115.700 -0.073 0.000 2.400 67 S HA 0.070 4.540 4.470 -0.000 0.000 0.295 67 S C 0.987 175.517 174.600 -0.117 0.000 1.113 67 S CA -0.521 57.633 58.200 -0.077 0.000 1.064 67 S CB 0.700 63.861 63.200 -0.065 0.000 0.990 67 S HN 0.292 nan 8.310 nan 0.000 0.502 68 K N 3.612 123.945 120.400 -0.112 0.000 2.288 68 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 68 K C 1.261 177.696 176.600 -0.274 0.000 1.048 68 K CA 1.169 57.329 56.287 -0.211 0.000 0.956 68 K CB -0.019 32.469 32.500 -0.020 0.000 0.746 68 K HN 0.435 nan 8.250 nan 0.000 0.461 69 E N 1.014 121.126 120.200 -0.147 0.000 2.028 69 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 69 E C 1.941 178.461 176.600 -0.132 0.000 0.988 69 E CA 2.336 58.667 56.400 -0.116 0.000 0.799 69 E CB -0.393 29.269 29.700 -0.064 0.000 0.755 69 E HN 0.553 nan 8.360 nan 0.000 0.447 70 T N -0.134 114.349 114.554 -0.118 0.000 2.962 70 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 70 T C 1.905 176.527 174.700 -0.129 0.000 1.088 70 T CA 0.694 62.736 62.100 -0.096 0.000 1.127 70 T CB -0.152 68.674 68.868 -0.071 0.000 0.883 70 T HN 0.018 nan 8.240 nan 0.000 0.493 71 L N 0.220 121.300 121.223 -0.238 0.000 2.095 71 L HA -0.019 4.321 4.340 -0.000 0.000 0.204 71 L C 3.072 179.711 176.870 -0.384 0.000 1.080 71 L CA 1.077 55.723 54.840 -0.323 0.000 0.759 71 L CB -0.470 41.300 42.059 -0.482 0.000 0.914 71 L HN 0.229 nan 8.230 nan 0.000 0.439 72 Q N 0.045 119.547 119.800 -0.496 0.000 2.077 72 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 72 Q C 2.213 178.188 176.000 -0.042 0.000 0.989 72 Q CA 1.828 57.500 55.803 -0.218 0.000 0.853 72 Q CB -0.044 28.618 28.738 -0.127 0.000 0.907 72 Q HN 0.361 nan 8.270 nan 0.000 0.418 73 K N -0.247 120.127 120.400 -0.043 0.000 2.057 73 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 73 K C 2.044 178.705 176.600 0.101 0.000 1.049 73 K CA 1.373 57.673 56.287 0.022 0.000 0.931 73 K CB -0.074 32.427 32.500 0.003 0.000 0.714 73 K HN 0.047 nan 8.250 nan 0.000 0.440 74 V N 0.849 120.824 119.914 0.102 0.000 2.407 74 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 74 V C 2.214 178.457 176.094 0.248 0.000 1.055 74 V CA 1.410 63.845 62.300 0.225 0.000 1.049 74 V CB -0.277 31.596 31.823 0.082 0.000 0.662 74 V HN 0.096 nan 8.190 nan 0.000 0.455 75 V N -0.124 119.883 119.914 0.156 0.000 2.343 75 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 75 V C 2.564 178.725 176.094 0.111 0.000 1.051 75 V CA 2.324 64.713 62.300 0.148 0.000 1.036 75 V CB -0.639 31.296 31.823 0.186 0.000 0.654 75 V HN 0.568 nan 8.190 nan 0.000 0.451 76 S N -0.931 114.831 115.700 0.104 0.000 2.359 76 S HA -0.281 4.189 4.470 -0.000 0.000 0.224 76 S C 1.995 176.639 174.600 0.072 0.000 1.035 76 S CA 2.013 60.257 58.200 0.073 0.000 1.018 76 S CB -0.470 62.770 63.200 0.068 0.000 0.876 76 S HN 0.765 nan 8.310 nan 0.000 0.448 77 H N 0.127 119.193 119.070 -0.006 0.000 2.423 77 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 77 H C 2.141 177.409 175.328 -0.099 0.000 1.075 77 H CA 1.066 57.048 56.048 -0.110 0.000 1.342 77 H CB -0.555 29.060 29.762 -0.244 0.000 1.395 77 H HN 0.355 nan 8.280 nan 0.000 0.530 78 C N -0.290 119.043 119.300 0.054 0.000 2.429 78 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 78 C C 2.848 177.807 174.990 -0.051 0.000 1.262 78 C CA 0.853 59.893 59.018 0.038 0.000 1.733 78 C CB -1.058 26.767 27.740 0.142 0.000 2.010 78 C HN 0.542 nan 8.230 nan 0.000 0.483 79 L N 0.294 121.491 121.223 -0.042 0.000 2.046 79 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 79 L C 2.627 179.439 176.870 -0.098 0.000 1.077 79 L CA 1.548 56.352 54.840 -0.061 0.000 0.747 79 L CB -0.761 41.272 42.059 -0.043 0.000 0.896 79 L HN 0.423 nan 8.230 nan 0.000 0.432 80 E N 0.256 120.374 120.200 -0.138 0.000 2.058 80 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 80 E C 2.229 178.692 176.600 -0.228 0.000 0.997 80 E CA 1.243 57.533 56.400 -0.183 0.000 0.801 80 E CB -0.171 29.385 29.700 -0.241 0.000 0.746 80 E HN 0.465 nan 8.360 nan 0.000 0.450 81 L N -0.728 120.305 121.223 -0.317 0.000 2.465 81 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 81 L C 1.212 177.996 176.870 -0.143 0.000 1.145 81 L CA 0.606 55.286 54.840 -0.268 0.000 0.834 81 L CB -0.023 41.841 42.059 -0.324 0.000 0.944 81 L HN 0.331 nan 8.230 nan 0.000 0.451 82 G N -0.148 108.583 108.800 -0.116 0.000 2.226 82 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.176 82 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.176 82 G C 0.175 175.030 174.900 -0.074 0.000 1.042 82 G CA -0.288 44.762 45.100 -0.082 0.000 0.732 82 G HN 0.418 nan 8.290 nan 0.000 0.494 83 A N -0.051 122.726 122.820 -0.072 0.000 2.445 83 A HA 0.821 5.141 4.320 -0.000 0.000 0.242 83 A C 1.780 179.289 177.584 -0.124 0.000 1.075 83 A CA 0.915 52.907 52.037 -0.075 0.000 0.777 83 A CB 0.510 19.488 19.000 -0.037 0.000 1.013 83 A HN 1.843 nan 8.150 nan 0.000 0.493 84 A N 1.679 124.360 122.820 -0.232 0.000 1.933 84 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 84 A C 1.241 178.660 177.584 -0.275 0.000 1.175 84 A CA 1.934 53.740 52.037 -0.384 0.000 0.628 84 A CB -0.603 17.873 19.000 -0.873 0.000 0.814 84 A HN 2.109 nan 8.150 nan 0.000 0.444 85 S N -3.824 111.772 115.700 -0.174 0.000 2.587 85 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 85 S C -0.877 173.762 174.600 0.065 0.000 1.154 85 S CA -0.149 58.082 58.200 0.051 0.000 0.824 85 S CB 1.188 64.581 63.200 0.321 0.000 1.118 85 S HN 1.686 nan 8.310 nan 0.000 0.462 86 A N 1.613 124.410 122.820 -0.038 0.000 2.459 86 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 86 A C -1.188 176.249 177.584 -0.245 0.000 1.039 86 A CA -0.598 51.430 52.037 -0.015 0.000 0.698 86 A CB 1.038 20.047 19.000 0.014 0.000 1.261 86 A HN 0.878 nan 8.150 nan 0.000 0.405 87 H N 0.447 119.599 119.070 0.135 0.000 2.980 87 H HA 0.565 5.121 4.556 -0.000 0.000 0.367 87 H C -1.555 173.895 175.328 0.204 0.000 1.206 87 H CA -0.179 55.940 56.048 0.118 0.000 1.126 87 H CB 2.236 32.025 29.762 0.045 0.000 1.838 87 H HN 0.833 nan 8.280 nan 0.000 0.552 88 Y N -0.412 120.031 120.300 0.238 0.000 2.570 88 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 88 Y C -1.350 174.686 175.900 0.227 0.000 1.014 88 Y CA -1.148 57.074 58.100 0.204 0.000 1.063 88 Y CB 1.394 39.932 38.460 0.130 0.000 1.272 88 Y HN 0.400 nan 8.280 nan 0.000 0.477 89 I N 2.754 123.551 120.570 0.379 0.000 2.534 89 I HA 0.699 4.869 4.170 -0.000 0.000 0.288 89 I C -0.705 175.646 176.117 0.391 0.000 1.077 89 I CA -1.256 60.250 61.300 0.343 0.000 1.051 89 I CB 2.081 40.371 38.000 0.484 0.000 1.234 89 I HN 0.935 nan 8.210 nan 0.000 0.425 90 A N 4.318 127.329 122.820 0.317 0.000 2.312 90 A HA 1.000 5.320 4.320 -0.000 0.000 0.328 90 A C 0.056 177.497 177.584 -0.238 0.000 1.158 90 A CA -0.254 51.850 52.037 0.111 0.000 0.821 90 A CB 1.285 20.363 19.000 0.130 0.000 1.170 90 A HN 1.021 nan 8.150 nan 0.000 0.490 91 G N -0.681 107.808 108.800 -0.517 0.000 2.347 91 G HA2 0.474 4.434 3.960 -0.000 0.000 0.303 91 G HA3 0.474 4.434 3.960 -0.000 0.000 0.303 91 G C -0.628 173.803 174.900 -0.783 0.000 1.481 91 G CA 0.044 44.479 45.100 -1.108 0.000 0.914 91 G HN 1.114 nan 8.290 nan 0.000 0.638 92 T N 0.746 114.970 114.554 -0.549 0.000 2.889 92 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 92 T C 1.502 176.167 174.700 -0.058 0.000 0.995 92 T CA -0.458 61.509 62.100 -0.223 0.000 1.092 92 T CB 0.544 69.337 68.868 -0.125 0.000 0.954 92 T HN 0.360 nan 8.240 nan 0.000 0.506 93 M N 3.415 122.993 119.600 -0.037 0.000 2.628 93 M HA 0.137 4.617 4.480 -0.000 0.000 0.232 93 M C 1.605 177.942 176.300 0.061 0.000 1.128 93 M CA 0.583 55.883 55.300 -0.001 0.000 1.040 93 M CB -0.777 31.645 32.600 -0.296 0.000 1.608 93 M HN 0.755 nan 8.290 nan 0.000 0.507 94 E N 0.152 120.380 120.200 0.047 0.000 2.208 94 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 94 E C 0.452 177.090 176.600 0.062 0.000 0.988 94 E CA 0.487 56.919 56.400 0.053 0.000 0.828 94 E CB 0.153 29.875 29.700 0.037 0.000 0.763 94 E HN 0.301 nan 8.360 nan 0.000 0.478 95 D N 0.319 120.768 120.400 0.081 0.000 2.411 95 D HA 0.022 4.662 4.640 -0.000 0.000 0.225 95 D C 0.831 177.215 176.300 0.140 0.000 1.156 95 D CA -0.084 53.978 54.000 0.103 0.000 0.874 95 D CB 0.779 41.641 40.800 0.103 0.000 1.034 95 D HN -0.101 nan 8.370 nan 0.000 0.502 96 M N 2.173 121.827 119.600 0.091 0.000 2.394 96 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 96 M C 1.653 177.993 176.300 0.068 0.000 1.073 96 M CA 0.800 56.142 55.300 0.070 0.000 1.111 96 M CB -0.942 31.681 32.600 0.039 0.000 1.401 96 M HN 0.297 nan 8.290 nan 0.000 0.448 97 T N 0.558 115.163 114.554 0.086 0.000 2.777 97 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 97 T C 1.560 176.327 174.700 0.112 0.000 1.040 97 T CA 1.136 63.285 62.100 0.082 0.000 1.141 97 T CB -0.530 68.388 68.868 0.084 0.000 0.868 97 T HN 0.324 nan 8.240 nan 0.000 0.444 98 F N 2.568 122.537 119.950 0.030 0.000 2.134 98 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 98 F C 2.454 178.303 175.800 0.082 0.000 1.097 98 F CA 0.828 58.855 58.000 0.044 0.000 1.264 98 F CB -0.745 38.263 39.000 0.014 0.000 1.001 98 F HN 0.144 nan 8.300 nan 0.000 0.479 99 A N -0.122 122.626 122.820 -0.121 0.000 1.933 99 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 99 A C 2.295 179.814 177.584 -0.109 0.000 1.175 99 A CA 1.847 53.781 52.037 -0.171 0.000 0.628 99 A CB -0.942 18.056 19.000 -0.003 0.000 0.814 99 A HN 0.581 nan 8.150 nan 0.000 0.444 100 E N -0.626 119.534 120.200 -0.068 0.000 2.046 100 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 100 E C 2.277 178.825 176.600 -0.086 0.000 0.982 100 E CA 1.198 57.566 56.400 -0.052 0.000 0.800 100 E CB -0.115 29.572 29.700 -0.022 0.000 0.756 100 E HN 0.757 nan 8.360 nan 0.000 0.449 101 Q N -0.303 119.444 119.800 -0.089 0.000 2.084 101 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 101 Q C 2.040 177.955 176.000 -0.141 0.000 0.978 101 Q CA 1.514 57.268 55.803 -0.081 0.000 0.844 101 Q CB -0.262 28.473 28.738 -0.005 0.000 0.898 101 Q HN 0.284 nan 8.270 nan 0.000 0.426 102 F N 0.844 120.532 119.950 -0.436 0.000 2.065 102 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 102 F C 1.935 177.590 175.800 -0.241 0.000 1.112 102 F CA 1.438 59.166 58.000 -0.453 0.000 1.212 102 F CB -0.597 37.885 39.000 -0.864 0.000 0.975 102 F HN -0.186 nan 8.300 nan 0.000 0.476 103 V N 0.986 120.588 119.914 -0.521 0.000 2.332 103 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 103 V C 2.833 178.688 176.094 -0.398 0.000 1.055 103 V CA 1.959 63.937 62.300 -0.537 0.000 1.038 103 V CB -1.779 29.914 31.823 -0.218 0.000 0.651 103 V HN 0.582 nan 8.190 nan 0.000 0.450 104 A N -0.680 121.983 122.820 -0.261 0.000 1.865 104 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 104 A C 2.180 179.641 177.584 -0.204 0.000 1.191 104 A CA 2.150 54.075 52.037 -0.187 0.000 0.623 104 A CB -0.552 18.374 19.000 -0.123 0.000 0.826 104 A HN 0.635 nan 8.150 nan 0.000 0.444 105 Q N -0.688 118.981 119.800 -0.218 0.000 2.084 105 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 105 Q C 2.402 178.259 176.000 -0.240 0.000 0.978 105 Q CA 1.447 57.139 55.803 -0.184 0.000 0.844 105 Q CB -0.412 28.255 28.738 -0.118 0.000 0.898 105 Q HN 0.687 nan 8.270 nan 0.000 0.426 106 A N 0.938 123.527 122.820 -0.385 0.000 1.933 106 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 106 A C 2.279 179.704 177.584 -0.265 0.000 1.175 106 A CA 1.553 53.365 52.037 -0.375 0.000 0.628 106 A CB -1.132 17.473 19.000 -0.658 0.000 0.814 106 A HN 0.478 nan 8.150 nan 0.000 0.444 107 G N -0.301 108.345 108.800 -0.257 0.000 2.421 107 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 107 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 107 G C 1.654 176.460 174.900 -0.158 0.000 1.171 107 G CA 1.241 46.231 45.100 -0.183 0.000 0.775 107 G HN 0.576 nan 8.290 nan 0.000 0.543 108 K N -0.568 119.739 120.400 -0.156 0.000 2.057 108 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 108 K C 2.446 178.954 176.600 -0.154 0.000 1.049 108 K CA 0.694 56.900 56.287 -0.135 0.000 0.931 108 K CB -0.230 32.199 32.500 -0.118 0.000 0.714 108 K HN 0.179 nan 8.250 nan 0.000 0.440 109 L N 0.808 121.914 121.223 -0.194 0.000 2.012 109 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 109 L C 2.130 178.876 176.870 -0.205 0.000 1.073 109 L CA 1.828 56.514 54.840 -0.257 0.000 0.748 109 L CB -0.326 41.520 42.059 -0.356 0.000 0.891 109 L HN 0.309 nan 8.230 nan 0.000 0.431 110 M N -1.810 117.686 119.600 -0.173 0.000 2.441 110 M HA 0.253 4.733 4.480 -0.000 0.000 0.244 110 M C 0.989 177.165 176.300 -0.207 0.000 1.122 110 M CA 0.558 55.744 55.300 -0.189 0.000 1.041 110 M CB 0.080 32.597 32.600 -0.139 0.000 1.438 110 M HN 0.337 nan 8.290 nan 0.000 0.484 111 G N 2.142 110.847 108.800 -0.157 0.000 2.351 111 G HA2 0.021 3.981 3.960 -0.000 0.000 0.297 111 G HA3 0.021 3.981 3.960 -0.000 0.000 0.297 111 G C 0.300 175.129 174.900 -0.117 0.000 1.054 111 G CA 0.165 45.188 45.100 -0.128 0.000 1.123 111 G HN 0.900 nan 8.290 nan 0.000 0.512 112 G N -1.710 107.024 108.800 -0.111 0.000 2.423 112 G HA2 0.456 4.416 3.960 -0.000 0.000 0.684 112 G HA3 0.456 4.416 3.960 -0.000 0.000 0.684 112 G C -1.119 173.728 174.900 -0.088 0.000 1.309 112 G CA -0.150 44.896 45.100 -0.091 0.000 0.950 112 G HN 1.864 nan 8.290 nan 0.000 0.587 113 L N -0.104 121.080 121.223 -0.065 0.000 2.493 113 L HA 0.754 5.094 4.340 -0.000 0.000 0.265 113 L C -0.009 176.847 176.870 -0.023 0.000 0.954 113 L CA -0.464 54.347 54.840 -0.049 0.000 0.844 113 L CB 1.992 44.015 42.059 -0.061 0.000 1.302 113 L HN 0.657 nan 8.230 nan 0.000 0.405 114 D N 3.678 124.076 120.400 -0.004 0.000 2.431 114 D HA 0.198 4.838 4.640 -0.000 0.000 0.227 114 D C -0.076 176.236 176.300 0.019 0.000 1.030 114 D CA 0.671 54.677 54.000 0.011 0.000 0.897 114 D CB 0.915 41.730 40.800 0.024 0.000 1.058 114 D HN 0.452 nan 8.370 nan 0.000 0.500 115 M N 1.217 120.830 119.600 0.021 0.000 2.322 115 M HA 0.302 4.782 4.480 -0.000 0.000 0.286 115 M C -2.212 174.098 176.300 0.017 0.000 1.111 115 M CA -0.764 54.550 55.300 0.022 0.000 0.941 115 M CB 2.767 35.385 32.600 0.030 0.000 1.671 115 M HN -0.186 nan 8.290 nan 0.000 0.470 116 L N 6.774 128.001 121.223 0.008 0.000 2.324 116 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 116 L C -1.570 175.279 176.870 -0.034 0.000 1.012 116 L CA -0.064 54.776 54.840 0.000 0.000 0.859 116 L CB 0.951 43.013 42.059 0.006 0.000 1.224 116 L HN 0.662 nan 8.230 nan 0.000 0.429 117 I N 6.256 126.809 120.570 -0.029 0.000 2.297 117 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 117 I C -0.522 175.524 176.117 -0.119 0.000 1.033 117 I CA -0.291 60.969 61.300 -0.067 0.000 1.253 117 I CB 0.736 38.715 38.000 -0.035 0.000 1.396 117 I HN 0.436 nan 8.210 nan 0.000 0.476 118 L N 7.142 128.220 121.223 -0.241 0.000 2.262 118 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 118 L C 0.890 177.513 176.870 -0.412 0.000 1.035 118 L CA -0.019 54.514 54.840 -0.512 0.000 0.820 118 L CB 0.720 42.221 42.059 -0.929 0.000 1.204 118 L HN 0.687 nan 8.230 nan 0.000 0.424 119 N N 1.035 119.573 118.700 -0.270 0.000 2.272 119 N HA -0.040 4.700 4.740 -0.000 0.000 0.228 119 N C 0.345 175.881 175.510 0.044 0.000 1.206 119 N CA -0.228 52.795 53.050 -0.045 0.000 0.855 119 N CB 0.610 39.090 38.487 -0.012 0.000 1.248 119 N HN 0.779 nan 8.380 nan 0.000 0.476 120 H N 1.339 120.468 119.070 0.097 0.000 2.852 120 H HA 0.437 4.993 4.556 -0.000 0.000 0.362 120 H C 0.386 175.854 175.328 0.233 0.000 1.122 120 H CA -0.049 56.080 56.048 0.136 0.000 1.419 120 H CB 0.458 30.272 29.762 0.088 0.000 1.401 120 H HN 0.162 nan 8.280 nan 0.000 0.609 121 I N -1.797 118.933 120.570 0.267 0.000 2.913 121 I HA 0.425 4.595 4.170 -0.000 0.000 0.302 121 I C -0.255 175.993 176.117 0.218 0.000 1.246 121 I CA -1.292 60.142 61.300 0.224 0.000 1.010 121 I CB 2.375 40.504 38.000 0.214 0.000 1.259 121 I HN 0.713 nan 8.210 nan 0.000 0.434 122 T N 1.901 116.574 114.554 0.198 0.000 2.899 122 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 122 T C 0.193 174.995 174.700 0.170 0.000 1.033 122 T CA -0.318 61.885 62.100 0.170 0.000 1.084 122 T CB 0.020 68.980 68.868 0.154 0.000 0.979 122 T HN 0.668 nan 8.240 nan 0.000 0.532 123 N N 3.091 121.871 118.700 0.134 0.000 2.301 123 N HA 0.109 4.849 4.740 -0.000 0.000 0.267 123 N C -0.144 175.446 175.510 0.133 0.000 1.304 123 N CA 0.406 53.514 53.050 0.098 0.000 0.851 123 N CB 0.358 38.880 38.487 0.058 0.000 1.070 123 N HN 0.640 nan 8.380 nan 0.000 0.483 124 T N -0.598 114.009 114.554 0.088 0.000 2.916 124 T HA 0.670 5.020 4.350 -0.000 0.000 0.305 124 T C -0.952 173.733 174.700 -0.025 0.000 1.119 124 T CA -0.719 61.434 62.100 0.088 0.000 1.008 124 T CB 0.751 69.725 68.868 0.177 0.000 1.129 124 T HN 0.471 nan 8.240 nan 0.000 0.480 125 S N 3.532 119.205 115.700 -0.045 0.000 2.595 125 S HA 0.677 5.147 4.470 -0.000 0.000 0.281 125 S C -0.726 173.844 174.600 -0.050 0.000 1.117 125 S CA -1.115 57.046 58.200 -0.065 0.000 0.873 125 S CB 0.977 64.139 63.200 -0.064 0.000 1.108 125 S HN 0.816 nan 8.310 nan 0.000 0.477 126 L N 2.691 123.878 121.223 -0.060 0.000 2.433 126 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 126 L C -0.005 176.854 176.870 -0.018 0.000 1.128 126 L CA -0.032 54.783 54.840 -0.040 0.000 0.875 126 L CB -0.687 41.340 42.059 -0.053 0.000 1.171 126 L HN 0.637 nan 8.230 nan 0.000 0.463 127 N N 3.182 121.884 118.700 0.003 0.000 2.598 127 N HA 0.436 5.176 4.740 -0.000 0.000 0.263 127 N C -0.845 174.661 175.510 -0.008 0.000 1.254 127 N CA -0.681 52.369 53.050 0.000 0.000 0.863 127 N CB 2.453 40.939 38.487 -0.002 0.000 1.586 127 N HN 0.356 nan 8.380 nan 0.000 0.491 128 L N 1.166 122.351 121.223 -0.063 0.000 2.461 128 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 128 L C 0.380 177.072 176.870 -0.296 0.000 1.197 128 L CA -0.159 54.584 54.840 -0.162 0.000 0.836 128 L CB 0.132 42.054 42.059 -0.228 0.000 1.105 128 L HN 0.470 nan 8.230 nan 0.000 0.477 129 F N 2.717 122.482 119.950 -0.309 0.000 2.438 129 F HA 0.192 4.719 4.527 -0.000 0.000 0.356 129 F C 0.916 176.492 175.800 -0.373 0.000 1.099 129 F CA 0.166 58.022 58.000 -0.240 0.000 1.185 129 F CB 0.263 39.211 39.000 -0.087 0.000 1.115 129 F HN 0.426 nan 8.300 nan 0.000 0.526 130 H N 3.317 121.953 119.070 -0.723 0.000 2.451 130 H HA 0.156 4.712 4.556 -0.000 0.000 0.240 130 H C 0.291 175.146 175.328 -0.789 0.000 1.071 130 H CA 0.827 56.550 56.048 -0.542 0.000 1.477 130 H CB 0.100 29.705 29.762 -0.261 0.000 1.376 130 H HN 0.643 nan 8.280 nan 0.000 0.549 131 D N -0.329 119.778 120.400 -0.489 0.000 2.651 131 D HA -0.002 4.638 4.640 -0.000 0.000 0.280 131 D C -0.339 175.841 176.300 -0.200 0.000 1.496 131 D CA -0.165 53.635 54.000 -0.334 0.000 0.792 131 D CB -0.239 40.491 40.800 -0.116 0.000 1.144 131 D HN -0.050 nan 8.370 nan 0.000 0.470 132 D N 1.092 121.328 120.400 -0.274 0.000 2.688 132 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 132 D C 1.222 177.667 176.300 0.242 0.000 1.116 132 D CA -0.144 53.878 54.000 0.037 0.000 1.023 132 D CB -0.108 40.740 40.800 0.080 0.000 1.100 132 D HN 0.272 nan 8.370 nan 0.000 0.487 133 I N 0.817 121.518 120.570 0.217 0.000 2.226 133 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 133 I C 2.442 178.687 176.117 0.213 0.000 1.100 133 I CA 0.734 62.181 61.300 0.245 0.000 1.374 133 I CB -0.264 37.844 38.000 0.180 0.000 1.057 133 I HN 0.472 nan 8.210 nan 0.000 0.413 134 H N 0.003 119.150 119.070 0.127 0.000 2.394 134 H HA -0.317 4.239 4.556 -0.000 0.000 0.297 134 H C 2.246 177.673 175.328 0.164 0.000 1.113 134 H CA 2.446 58.565 56.048 0.118 0.000 1.277 134 H CB -0.035 29.784 29.762 0.094 0.000 1.370 134 H HN 0.435 nan 8.280 nan 0.000 0.506 135 H N 0.183 119.315 119.070 0.104 0.000 2.363 135 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 135 H C 2.485 177.838 175.328 0.042 0.000 1.074 135 H CA 1.651 57.735 56.048 0.061 0.000 1.354 135 H CB -0.301 29.543 29.762 0.137 0.000 1.397 135 H HN 0.121 nan 8.280 nan 0.000 0.516 136 V N 0.960 120.883 119.914 0.015 0.000 2.287 136 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 136 V C 2.701 178.734 176.094 -0.103 0.000 1.053 136 V CA 2.274 64.528 62.300 -0.076 0.000 1.027 136 V CB -0.619 31.214 31.823 0.017 0.000 0.646 136 V HN 0.368 nan 8.190 nan 0.000 0.447 137 R N 0.304 120.768 120.500 -0.060 0.000 2.082 137 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 137 R C 2.533 178.776 176.300 -0.095 0.000 1.136 137 R CA 2.224 58.286 56.100 -0.065 0.000 0.935 137 R CB -0.365 29.905 30.300 -0.050 0.000 0.842 137 R HN 0.441 nan 8.270 nan 0.000 0.430 138 K N -0.127 120.178 120.400 -0.158 0.000 2.103 138 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 138 K C 2.001 178.557 176.600 -0.074 0.000 1.048 138 K CA 1.808 58.020 56.287 -0.125 0.000 0.930 138 K CB -0.011 32.389 32.500 -0.167 0.000 0.716 138 K HN 0.139 nan 8.250 nan 0.000 0.444 139 S N 0.591 116.203 115.700 -0.147 0.000 2.368 139 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 139 S C 1.842 176.406 174.600 -0.060 0.000 1.030 139 S CA 1.297 59.416 58.200 -0.135 0.000 0.999 139 S CB -0.096 62.941 63.200 -0.272 0.000 0.844 139 S HN 0.284 nan 8.310 nan 0.000 0.459 140 M N 1.295 120.867 119.600 -0.048 0.000 2.132 140 M HA 0.019 4.499 4.480 -0.000 0.000 0.263 140 M C 2.043 178.393 176.300 0.084 0.000 1.065 140 M CA 1.182 56.503 55.300 0.034 0.000 1.122 140 M CB -1.437 31.177 32.600 0.024 0.000 1.365 140 M HN 0.203 nan 8.290 nan 0.000 0.411 141 E N 0.014 120.235 120.200 0.035 0.000 2.085 141 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 141 E C 2.287 178.926 176.600 0.065 0.000 0.994 141 E CA 1.373 57.795 56.400 0.037 0.000 0.801 141 E CB -0.305 29.406 29.700 0.017 0.000 0.743 141 E HN 0.345 nan 8.360 nan 0.000 0.453 142 V N 1.620 121.582 119.914 0.079 0.000 2.436 142 V HA -0.093 4.027 4.120 -0.000 0.000 0.240 142 V C 1.680 177.875 176.094 0.168 0.000 1.040 142 V CA 1.146 63.546 62.300 0.166 0.000 1.052 142 V CB -0.405 31.517 31.823 0.165 0.000 0.707 142 V HN 0.109 nan 8.190 nan 0.000 0.469 143 N N -0.291 118.423 118.700 0.023 0.000 2.309 143 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 143 N C 1.313 176.539 175.510 -0.474 0.000 1.018 143 N CA 1.373 54.304 53.050 -0.197 0.000 0.876 143 N CB -0.107 38.280 38.487 -0.166 0.000 0.972 143 N HN 0.580 nan 8.380 nan 0.000 0.434 144 F N -0.357 119.393 119.950 -0.333 0.000 2.532 144 F HA 0.285 4.812 4.527 -0.000 0.000 0.276 144 F C 1.744 177.475 175.800 -0.116 0.000 0.911 144 F CA -0.278 57.542 58.000 -0.300 0.000 1.196 144 F CB -0.664 38.206 39.000 -0.215 0.000 1.087 144 F HN -0.169 nan 8.300 nan 0.000 0.775 145 L N 1.096 122.116 121.223 -0.340 0.000 2.046 145 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 145 L C 2.629 179.355 176.870 -0.240 0.000 1.077 145 L CA 2.467 57.039 54.840 -0.445 0.000 0.747 145 L CB -0.971 41.007 42.059 -0.135 0.000 0.896 145 L HN 0.437 nan 8.230 nan 0.000 0.432 146 S N -2.212 113.490 115.700 0.003 0.000 2.402 146 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 146 S C 2.027 176.758 174.600 0.217 0.000 1.021 146 S CA 0.843 59.126 58.200 0.138 0.000 0.974 146 S CB -0.989 62.371 63.200 0.268 0.000 0.800 146 S HN 0.433 nan 8.310 nan 0.000 0.484 147 Y N 2.218 122.499 120.300 -0.031 0.000 2.207 147 Y HA -0.060 4.490 4.550 -0.000 0.000 0.287 147 Y C 2.711 178.640 175.900 0.049 0.000 1.156 147 Y CA 0.275 58.388 58.100 0.022 0.000 1.182 147 Y CB -1.014 37.463 38.460 0.029 0.000 0.979 147 Y HN 0.152 nan 8.280 nan 0.000 0.521 148 V N -1.427 118.444 119.914 -0.072 0.000 2.283 148 V HA -0.240 3.880 4.120 -0.000 0.000 0.243 148 V C 2.354 178.402 176.094 -0.076 0.000 1.039 148 V CA 1.474 63.623 62.300 -0.252 0.000 1.016 148 V CB -1.101 30.262 31.823 -0.767 0.000 0.650 148 V HN 0.177 nan 8.190 nan 0.000 0.449 149 V N 0.113 119.981 119.914 -0.078 0.000 2.282 149 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 149 V C 2.360 178.468 176.094 0.022 0.000 1.057 149 V CA 2.301 64.588 62.300 -0.021 0.000 1.032 149 V CB -0.620 31.195 31.823 -0.012 0.000 0.645 149 V HN 0.453 nan 8.190 nan 0.000 0.447 150 L N -0.680 120.576 121.223 0.055 0.000 2.083 150 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 150 L C 2.588 179.505 176.870 0.079 0.000 1.083 150 L CA 1.916 56.796 54.840 0.068 0.000 0.752 150 L CB -0.950 41.160 42.059 0.084 0.000 0.899 150 L HN 0.351 nan 8.230 nan 0.000 0.433 151 T N -0.613 114.020 114.554 0.131 0.000 2.737 151 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 151 T C 2.043 176.822 174.700 0.131 0.000 1.038 151 T CA 1.348 63.559 62.100 0.186 0.000 1.144 151 T CB -0.252 68.822 68.868 0.342 0.000 0.866 151 T HN 0.035 nan 8.240 nan 0.000 0.434 152 V N 1.948 121.921 119.914 0.098 0.000 2.282 152 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 152 V C 2.908 179.024 176.094 0.036 0.000 1.057 152 V CA 1.947 64.287 62.300 0.068 0.000 1.032 152 V CB -1.267 30.581 31.823 0.042 0.000 0.645 152 V HN 0.558 nan 8.190 nan 0.000 0.447 153 A N -0.356 122.476 122.820 0.019 0.000 1.933 153 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 153 A C 2.280 179.852 177.584 -0.021 0.000 1.175 153 A CA 2.034 54.065 52.037 -0.011 0.000 0.628 153 A CB -0.616 18.367 19.000 -0.028 0.000 0.814 153 A HN 0.620 nan 8.150 nan 0.000 0.444 154 A N -1.365 121.454 122.820 -0.002 0.000 2.132 154 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 154 A C 1.915 179.499 177.584 -0.000 0.000 1.154 154 A CA 0.944 52.974 52.037 -0.012 0.000 0.753 154 A CB -0.372 18.630 19.000 0.004 0.000 0.826 154 A HN 0.428 nan 8.150 nan 0.000 0.469 155 L N 0.512 121.746 121.223 0.018 0.000 2.017 155 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 155 L C -0.718 176.133 176.870 -0.033 0.000 1.073 155 L CA 2.258 57.101 54.840 0.006 0.000 0.745 155 L CB -1.021 41.048 42.059 0.017 0.000 0.894 155 L HN 0.147 nan 8.230 nan 0.000 0.432 156 P HA -0.223 nan 4.420 nan 0.000 0.215 156 P C 2.006 179.280 177.300 -0.044 0.000 1.163 156 P CA 1.907 64.981 63.100 -0.043 0.000 0.894 156 P CB -0.096 31.581 31.700 -0.038 0.000 0.791 157 M N -1.928 117.646 119.600 -0.044 0.000 2.159 157 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 157 M C 2.059 178.337 176.300 -0.036 0.000 1.063 157 M CA 1.615 56.888 55.300 -0.045 0.000 1.110 157 M CB -0.762 31.804 32.600 -0.056 0.000 1.374 157 M HN -0.071 nan 8.290 nan 0.000 0.411 158 L N -0.420 120.786 121.223 -0.028 0.000 2.217 158 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 158 L C 2.333 179.186 176.870 -0.028 0.000 1.107 158 L CA 1.045 55.876 54.840 -0.016 0.000 0.783 158 L CB -0.388 41.676 42.059 0.008 0.000 0.919 158 L HN 0.228 nan 8.230 nan 0.000 0.442 159 K N -0.389 119.981 120.400 -0.050 0.000 2.097 159 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 159 K C 2.138 178.712 176.600 -0.044 0.000 1.050 159 K CA 1.193 57.442 56.287 -0.064 0.000 0.938 159 K CB -0.034 32.416 32.500 -0.084 0.000 0.718 159 K HN 0.117 nan 8.250 nan 0.000 0.442 160 Q N 0.657 120.433 119.800 -0.039 0.000 2.096 160 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 160 Q C 1.584 177.569 176.000 -0.025 0.000 0.982 160 Q CA 2.131 57.914 55.803 -0.033 0.000 0.850 160 Q CB 0.125 28.842 28.738 -0.035 0.000 0.901 160 Q HN 0.302 nan 8.270 nan 0.000 0.422 161 S N -1.241 114.445 115.700 -0.022 0.000 2.540 161 S HA 0.166 4.636 4.470 -0.000 0.000 0.218 161 S C 0.093 174.689 174.600 -0.007 0.000 0.977 161 S CA -0.044 58.147 58.200 -0.014 0.000 0.918 161 S CB 0.110 63.302 63.200 -0.013 0.000 0.806 161 S HN 0.422 nan 8.310 nan 0.000 0.496 162 N N 1.953 120.648 118.700 -0.009 0.000 2.725 162 N HA -0.118 4.622 4.740 -0.000 0.000 0.251 162 N C 0.561 176.078 175.510 0.011 0.000 1.031 162 N CA 0.798 53.847 53.050 -0.001 0.000 0.720 162 N CB -1.481 37.007 38.487 0.001 0.000 0.930 162 N HN 0.693 nan 8.380 nan 0.000 0.543 163 G N -0.621 108.186 108.800 0.012 0.000 2.580 163 G HA2 0.528 4.488 3.960 -0.000 0.000 0.225 163 G HA3 0.528 4.488 3.960 -0.000 0.000 0.225 163 G C -0.204 174.718 174.900 0.036 0.000 1.521 163 G CA 0.081 45.194 45.100 0.022 0.000 1.068 163 G HN 0.247 nan 8.290 nan 0.000 0.564 164 S N -1.252 114.471 115.700 0.038 0.000 2.536 164 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 164 S C -0.918 173.705 174.600 0.039 0.000 1.134 164 S CA -0.358 57.867 58.200 0.043 0.000 0.897 164 S CB 1.752 64.970 63.200 0.030 0.000 1.094 164 S HN 0.468 nan 8.310 nan 0.000 0.473 165 I N 1.960 122.558 120.570 0.046 0.000 2.404 165 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 165 I C -0.985 175.099 176.117 -0.056 0.000 0.992 165 I CA -0.933 60.374 61.300 0.011 0.000 1.149 165 I CB 1.758 39.803 38.000 0.075 0.000 1.315 165 I HN 0.254 nan 8.210 nan 0.000 0.446 166 V N 6.937 126.791 119.914 -0.102 0.000 2.407 166 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 166 V C -0.218 175.763 176.094 -0.188 0.000 1.018 166 V CA -0.668 61.556 62.300 -0.126 0.000 0.842 166 V CB 1.899 33.668 31.823 -0.091 0.000 0.996 166 V HN 0.406 nan 8.190 nan 0.000 0.426 167 V N 5.637 125.422 119.914 -0.214 0.000 2.384 167 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 167 V C -0.031 176.009 176.094 -0.089 0.000 1.020 167 V CA -0.682 61.493 62.300 -0.207 0.000 0.850 167 V CB 1.919 33.505 31.823 -0.394 0.000 0.987 167 V HN 0.603 nan 8.190 nan 0.000 0.436 168 V N 4.538 124.452 119.914 0.000 0.000 2.368 168 V HA 0.408 4.528 4.120 -0.000 0.000 0.266 168 V C 0.513 176.614 176.094 0.013 0.000 1.045 168 V CA 0.421 62.723 62.300 0.002 0.000 0.899 168 V CB 1.040 32.870 31.823 0.012 0.000 1.006 168 V HN 0.940 nan 8.190 nan 0.000 0.470 169 S N 3.504 119.188 115.700 -0.027 0.000 2.795 169 S HA 0.826 5.296 4.470 -0.000 0.000 0.308 169 S C -0.155 174.444 174.600 -0.001 0.000 1.098 169 S CA -0.160 58.009 58.200 -0.051 0.000 0.934 169 S CB 1.995 65.147 63.200 -0.080 0.000 1.300 169 S HN 0.816 nan 8.310 nan 0.000 0.566 170 S N -0.637 115.065 115.700 0.003 0.000 2.651 170 S HA 0.486 4.956 4.470 -0.000 0.000 0.279 170 S C 0.838 175.504 174.600 0.110 0.000 1.148 170 S CA -0.712 57.541 58.200 0.089 0.000 0.837 170 S CB 0.616 63.924 63.200 0.181 0.000 1.138 170 S HN 0.635 nan 8.310 nan 0.000 0.478 171 L N 1.837 123.161 121.223 0.169 0.000 2.129 171 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 171 L C 2.718 179.800 176.870 0.354 0.000 1.087 171 L CA 1.766 56.761 54.840 0.257 0.000 0.757 171 L CB -0.748 41.515 42.059 0.339 0.000 0.896 171 L HN 0.860 nan 8.230 nan 0.000 0.434 172 A N -0.118 122.914 122.820 0.353 0.000 2.216 172 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 172 A C 1.924 179.714 177.584 0.344 0.000 1.160 172 A CA 1.300 53.613 52.037 0.459 0.000 0.725 172 A CB -0.664 18.584 19.000 0.413 0.000 0.784 172 A HN 0.453 nan 8.150 nan 0.000 0.472 173 G N -1.893 106.962 108.800 0.091 0.000 3.605 173 G HA2 0.345 4.305 3.960 -0.000 0.000 0.277 173 G HA3 0.345 4.305 3.960 -0.000 0.000 0.277 173 G C 0.923 175.447 174.900 -0.627 0.000 1.093 173 G CA -0.039 44.939 45.100 -0.204 0.000 0.821 173 G HN 0.230 nan 8.290 nan 0.000 0.532 174 K N -0.580 119.591 120.400 -0.382 0.000 2.658 174 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 174 K C 0.323 176.901 176.600 -0.037 0.000 1.563 174 K CA 0.471 56.553 56.287 -0.342 0.000 1.129 174 K CB 1.289 33.747 32.500 -0.070 0.000 1.507 174 K HN 0.324 nan 8.250 nan 0.000 0.581 175 V N -1.603 118.423 119.914 0.186 0.000 3.102 175 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 175 V C -0.821 175.435 176.094 0.270 0.000 1.135 175 V CA -1.385 61.043 62.300 0.213 0.000 1.022 175 V CB 1.789 33.629 31.823 0.029 0.000 1.056 175 V HN 0.053 nan 8.190 nan 0.000 0.436 176 A N 1.888 124.766 122.820 0.098 0.000 2.331 176 A HA 0.812 5.132 4.320 -0.000 0.000 0.283 176 A C -1.121 176.410 177.584 -0.088 0.000 1.142 176 A CA -0.301 51.763 52.037 0.045 0.000 0.812 176 A CB 0.129 19.106 19.000 -0.038 0.000 1.074 176 A HN 0.928 nan 8.150 nan 0.000 0.497 177 Y N 2.226 122.572 120.300 0.075 0.000 2.446 177 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 177 Y C -1.805 174.117 175.900 0.037 0.000 0.984 177 Y CA -1.831 56.306 58.100 0.063 0.000 1.058 177 Y CB 1.913 40.426 38.460 0.088 0.000 1.220 177 Y HN 0.567 nan 8.280 nan 0.000 0.455 178 P HA 0.273 nan 4.420 nan 0.000 0.277 178 P C -0.219 177.149 177.300 0.114 0.000 1.240 178 P CA -0.165 63.001 63.100 0.110 0.000 0.798 178 P CB 1.234 32.978 31.700 0.074 0.000 0.979 179 M N -1.054 118.593 119.600 0.078 0.000 2.979 179 M HA -0.183 4.297 4.480 -0.000 0.000 0.202 179 M C 0.326 176.665 176.300 0.066 0.000 0.602 179 M CA 1.196 56.531 55.300 0.058 0.000 0.774 179 M CB -2.041 30.579 32.600 0.033 0.000 2.769 179 M HN 0.246 nan 8.290 nan 0.000 0.294 180 V N -3.262 116.712 119.914 0.099 0.000 2.838 180 V HA 0.745 4.865 4.120 -0.000 0.000 0.363 180 V C 1.400 177.596 176.094 0.171 0.000 1.324 180 V CA 0.229 62.608 62.300 0.132 0.000 1.220 180 V CB 0.058 31.947 31.823 0.110 0.000 1.328 180 V HN 0.356 nan 8.190 nan 0.000 0.595 181 A N 1.663 124.541 122.820 0.096 0.000 1.865 181 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 181 A C 2.424 179.982 177.584 -0.043 0.000 1.191 181 A CA 2.656 54.688 52.037 -0.007 0.000 0.623 181 A CB -0.802 18.141 19.000 -0.095 0.000 0.826 181 A HN 1.196 nan 8.150 nan 0.000 0.444 182 A N -1.784 121.029 122.820 -0.011 0.000 1.902 182 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 182 A C 2.162 179.727 177.584 -0.031 0.000 1.181 182 A CA 1.744 53.735 52.037 -0.077 0.000 0.623 182 A CB -0.833 18.090 19.000 -0.129 0.000 0.818 182 A HN 0.781 nan 8.150 nan 0.000 0.443 183 Y N 0.668 120.932 120.300 -0.061 0.000 2.114 183 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 183 Y C 2.915 178.814 175.900 -0.002 0.000 1.143 183 Y CA 1.961 60.044 58.100 -0.029 0.000 1.135 183 Y CB -0.651 37.819 38.460 0.017 0.000 0.980 183 Y HN 0.305 nan 8.280 nan 0.000 0.499 184 S N 0.074 115.834 115.700 0.100 0.000 2.365 184 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 184 S C 2.273 176.889 174.600 0.027 0.000 1.039 184 S CA 1.565 59.818 58.200 0.087 0.000 1.033 184 S CB -0.999 62.292 63.200 0.152 0.000 0.887 184 S HN 0.683 nan 8.310 nan 0.000 0.447 185 A N 1.329 124.091 122.820 -0.096 0.000 1.873 185 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 185 A C 2.506 180.008 177.584 -0.137 0.000 1.193 185 A CA 2.719 54.664 52.037 -0.153 0.000 0.629 185 A CB -1.498 17.386 19.000 -0.194 0.000 0.826 185 A HN 0.891 nan 8.150 nan 0.000 0.447 186 S N -0.707 114.890 115.700 -0.172 0.000 2.399 186 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 186 S C 1.794 176.269 174.600 -0.208 0.000 1.022 186 S CA 1.442 59.519 58.200 -0.205 0.000 0.983 186 S CB -0.233 62.862 63.200 -0.175 0.000 0.803 186 S HN 0.465 nan 8.310 nan 0.000 0.480 187 K N 0.206 120.474 120.400 -0.219 0.000 2.228 187 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 187 K C 1.586 178.135 176.600 -0.086 0.000 1.051 187 K CA 0.503 56.664 56.287 -0.211 0.000 0.960 187 K CB -0.516 31.778 32.500 -0.342 0.000 0.743 187 K HN 0.500 nan 8.250 nan 0.000 0.458 188 F N 1.485 121.330 119.950 -0.175 0.000 2.128 188 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 188 F C 2.430 178.139 175.800 -0.151 0.000 1.100 188 F CA 1.131 59.056 58.000 -0.125 0.000 1.260 188 F CB -0.307 38.622 39.000 -0.120 0.000 1.009 188 F HN -0.011 nan 8.300 nan 0.000 0.476 189 A N 0.141 122.901 122.820 -0.100 0.000 1.986 189 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 189 A C 2.164 179.648 177.584 -0.168 0.000 1.171 189 A CA 1.584 53.384 52.037 -0.395 0.000 0.640 189 A CB -1.120 17.246 19.000 -1.057 0.000 0.811 189 A HN 0.441 nan 8.150 nan 0.000 0.451 190 L N -0.848 120.401 121.223 0.044 0.000 2.056 190 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 190 L C 2.457 179.540 176.870 0.356 0.000 1.078 190 L CA 1.541 56.606 54.840 0.375 0.000 0.749 190 L CB -0.475 41.695 42.059 0.184 0.000 0.901 190 L HN 0.393 nan 8.230 nan 0.000 0.433 191 D N 0.099 120.570 120.400 0.118 0.000 2.084 191 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 191 D C 2.091 178.448 176.300 0.096 0.000 0.990 191 D CA 1.544 55.581 54.000 0.062 0.000 0.826 191 D CB -0.167 40.579 40.800 -0.090 0.000 0.971 191 D HN 0.201 nan 8.370 nan 0.000 0.453 192 G N -0.438 108.407 108.800 0.075 0.000 2.459 192 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 192 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 192 G C 1.700 176.653 174.900 0.088 0.000 1.183 192 G CA 0.819 45.956 45.100 0.062 0.000 0.776 192 G HN 0.370 nan 8.290 nan 0.000 0.552 193 F N 0.256 120.227 119.950 0.035 0.000 2.060 193 F HA 0.134 4.661 4.527 -0.000 0.000 0.295 193 F C 2.373 178.079 175.800 -0.156 0.000 1.120 193 F CA 1.347 59.323 58.000 -0.039 0.000 1.205 193 F CB -0.103 38.945 39.000 0.080 0.000 0.986 193 F HN 0.108 nan 8.300 nan 0.000 0.470 194 F N -0.081 119.983 119.950 0.191 0.000 2.259 194 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 194 F C 2.553 178.292 175.800 -0.102 0.000 1.088 194 F CA 1.308 59.327 58.000 0.031 0.000 1.358 194 F CB -0.743 38.333 39.000 0.126 0.000 1.040 194 F HN -0.130 nan 8.300 nan 0.000 0.505 195 S N -1.097 114.653 115.700 0.083 0.000 2.428 195 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 195 S C 2.214 176.762 174.600 -0.086 0.000 1.014 195 S CA 1.117 59.320 58.200 0.006 0.000 0.957 195 S CB -0.317 62.896 63.200 0.021 0.000 0.784 195 S HN 0.374 nan 8.310 nan 0.000 0.499 196 S N 2.285 117.884 115.700 -0.169 0.000 2.348 196 S HA -0.022 4.448 4.470 -0.000 0.000 0.219 196 S C 1.967 176.349 174.600 -0.362 0.000 1.033 196 S CA 1.131 59.179 58.200 -0.254 0.000 0.974 196 S CB -0.479 62.542 63.200 -0.300 0.000 0.868 196 S HN 0.624 nan 8.310 nan 0.000 0.459 197 I N -0.210 120.023 120.570 -0.561 0.000 2.614 197 I HA 0.008 4.178 4.170 -0.000 0.000 0.258 197 I C 2.442 178.126 176.117 -0.722 0.000 1.189 197 I CA 1.131 62.004 61.300 -0.713 0.000 1.462 197 I CB -0.410 37.009 38.000 -0.968 0.000 1.092 197 I HN 0.208 nan 8.210 nan 0.000 0.442 198 R N 1.995 122.245 120.500 -0.416 0.000 2.083 198 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 198 R C 2.225 178.462 176.300 -0.106 0.000 1.137 198 R CA 1.815 57.785 56.100 -0.216 0.000 0.951 198 R CB -0.119 30.140 30.300 -0.069 0.000 0.851 198 R HN 0.438 nan 8.270 nan 0.000 0.434 199 K N 0.172 120.510 120.400 -0.103 0.000 2.097 199 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 199 K C 2.037 178.629 176.600 -0.014 0.000 1.050 199 K CA 1.637 57.909 56.287 -0.026 0.000 0.938 199 K CB -0.053 32.432 32.500 -0.025 0.000 0.718 199 K HN 0.373 nan 8.250 nan 0.000 0.442 200 E N 0.093 120.240 120.200 -0.088 0.000 2.038 200 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 200 E C 2.009 178.713 176.600 0.174 0.000 1.000 200 E CA 1.313 57.704 56.400 -0.015 0.000 0.803 200 E CB -0.177 29.471 29.700 -0.087 0.000 0.750 200 E HN 0.296 nan 8.360 nan 0.000 0.448 201 Y N 0.949 121.228 120.300 -0.035 0.000 2.181 201 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 201 Y C 2.819 178.725 175.900 0.010 0.000 1.146 201 Y CA 0.900 58.995 58.100 -0.009 0.000 1.164 201 Y CB -1.249 37.211 38.460 0.001 0.000 0.982 201 Y HN 0.027 nan 8.280 nan 0.000 0.515 202 S N 0.091 115.901 115.700 0.183 0.000 2.372 202 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 202 S C 2.133 176.794 174.600 0.101 0.000 1.044 202 S CA 2.365 60.636 58.200 0.119 0.000 1.050 202 S CB -0.830 62.428 63.200 0.097 0.000 0.901 202 S HN 0.315 nan 8.310 nan 0.000 0.447 203 V N -0.945 119.032 119.914 0.104 0.000 3.052 203 V HA 0.258 4.378 4.120 -0.000 0.000 0.254 203 V C 1.868 178.013 176.094 0.086 0.000 1.100 203 V CA 1.444 63.802 62.300 0.096 0.000 1.112 203 V CB -0.512 31.378 31.823 0.111 0.000 0.738 203 V HN 0.417 nan 8.190 nan 0.000 0.469 204 S N 0.059 115.811 115.700 0.087 0.000 2.607 204 S HA 0.201 4.671 4.470 -0.000 0.000 0.224 204 S C 0.928 175.549 174.600 0.036 0.000 0.969 204 S CA 0.139 58.377 58.200 0.063 0.000 0.927 204 S CB -0.452 62.783 63.200 0.058 0.000 0.772 204 S HN 0.686 nan 8.310 nan 0.000 0.533 205 R N 0.612 121.139 120.500 0.045 0.000 3.405 205 R HA -0.140 4.200 4.340 -0.000 0.000 0.258 205 R C -0.968 175.326 176.300 -0.011 0.000 1.030 205 R CA 0.119 56.235 56.100 0.026 0.000 0.691 205 R CB -2.192 28.122 30.300 0.023 0.000 1.093 205 R HN 0.189 nan 8.270 nan 0.000 0.448 206 V N 1.576 121.466 119.914 -0.040 0.000 2.427 206 V HA 0.034 4.154 4.120 -0.000 0.000 0.268 206 V C 1.205 177.256 176.094 -0.072 0.000 1.046 206 V CA -0.093 62.116 62.300 -0.151 0.000 0.970 206 V CB 1.325 32.878 31.823 -0.450 0.000 1.001 206 V HN 0.243 nan 8.190 nan 0.000 0.476 207 N N 4.355 123.024 118.700 -0.052 0.000 2.575 207 N HA 0.136 4.876 4.740 -0.000 0.000 0.275 207 N C -0.618 174.904 175.510 0.020 0.000 1.202 207 N CA 0.074 53.126 53.050 0.003 0.000 0.945 207 N CB 0.662 39.149 38.487 -0.001 0.000 1.247 207 N HN 0.467 nan 8.380 nan 0.000 0.510 208 V N 1.198 121.139 119.914 0.045 0.000 2.370 208 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 208 V C 0.533 176.727 176.094 0.166 0.000 1.023 208 V CA -0.947 61.409 62.300 0.093 0.000 0.857 208 V CB 1.306 33.184 31.823 0.091 0.000 0.985 208 V HN 0.309 nan 8.190 nan 0.000 0.443 209 S N 5.655 121.423 115.700 0.112 0.000 2.601 209 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 209 S C -0.604 174.055 174.600 0.098 0.000 1.305 209 S CA -0.509 57.750 58.200 0.098 0.000 1.022 209 S CB 1.028 64.264 63.200 0.059 0.000 0.940 209 S HN 0.516 nan 8.310 nan 0.000 0.525 210 I N 1.981 122.597 120.570 0.077 0.000 2.439 210 I HA 0.263 4.433 4.170 -0.000 0.000 0.283 210 I C -0.566 175.551 176.117 -0.000 0.000 1.023 210 I CA -0.310 61.023 61.300 0.055 0.000 1.100 210 I CB 2.184 40.247 38.000 0.106 0.000 1.238 210 I HN 0.657 nan 8.210 nan 0.000 0.445 211 T N 6.970 121.498 114.554 -0.044 0.000 2.758 211 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 211 T C -0.485 174.144 174.700 -0.118 0.000 0.981 211 T CA -0.346 61.707 62.100 -0.078 0.000 0.965 211 T CB 1.228 70.048 68.868 -0.081 0.000 0.927 211 T HN 0.207 nan 8.240 nan 0.000 0.448 212 L N 4.544 125.693 121.223 -0.124 0.000 2.265 212 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 212 L C -0.692 176.066 176.870 -0.188 0.000 1.033 212 L CA -0.452 54.304 54.840 -0.140 0.000 0.814 212 L CB 0.051 42.049 42.059 -0.102 0.000 1.203 212 L HN 0.744 nan 8.230 nan 0.000 0.423 213 C N 4.976 124.183 119.300 -0.155 0.000 2.265 213 C HA 0.516 4.976 4.460 -0.000 0.000 0.332 213 C C 0.230 175.156 174.990 -0.107 0.000 1.248 213 C CA -1.132 57.794 59.018 -0.154 0.000 1.727 213 C CB 0.209 27.882 27.740 -0.111 0.000 2.348 213 C HN 0.536 nan 8.230 nan 0.000 0.519 214 V N 6.055 125.894 119.914 -0.126 0.000 2.318 214 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 214 V C 0.069 176.227 176.094 0.107 0.000 1.030 214 V CA 0.006 62.313 62.300 0.011 0.000 0.844 214 V CB 0.472 32.360 31.823 0.109 0.000 1.015 214 V HN 0.701 nan 8.190 nan 0.000 0.460 215 L N 4.360 125.649 121.223 0.110 0.000 2.317 215 L HA 0.755 5.095 4.340 -0.000 0.000 0.281 215 L C 0.990 177.941 176.870 0.134 0.000 1.024 215 L CA -0.331 54.599 54.840 0.150 0.000 0.810 215 L CB 1.641 43.782 42.059 0.136 0.000 1.240 215 L HN 0.679 nan 8.230 nan 0.000 0.427 216 G N 1.509 110.380 108.800 0.118 0.000 2.509 216 G HA2 0.403 4.363 3.960 -0.000 0.000 0.269 216 G HA3 0.403 4.363 3.960 -0.000 0.000 0.269 216 G C -0.682 174.250 174.900 0.053 0.000 1.416 216 G CA -0.751 44.394 45.100 0.076 0.000 1.052 216 G HN 0.386 nan 8.290 nan 0.000 0.542 217 L N 0.353 121.588 121.223 0.021 0.000 2.513 217 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 217 L C -0.370 176.523 176.870 0.037 0.000 1.187 217 L CA 0.162 55.008 54.840 0.009 0.000 0.895 217 L CB 0.144 42.200 42.059 -0.005 0.000 1.147 217 L HN 0.114 nan 8.230 nan 0.000 0.483 218 I N 4.062 124.660 120.570 0.048 0.000 2.509 218 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 218 I C 0.121 176.266 176.117 0.047 0.000 1.020 218 I CA -0.763 60.584 61.300 0.077 0.000 1.088 218 I CB 1.566 39.627 38.000 0.101 0.000 1.267 218 I HN 0.609 nan 8.210 nan 0.000 0.430 219 D N 2.305 122.737 120.400 0.053 0.000 2.644 219 D HA -0.040 4.600 4.640 -0.000 0.000 0.252 219 D C 0.666 176.983 176.300 0.028 0.000 1.254 219 D CA -0.268 53.754 54.000 0.036 0.000 0.884 219 D CB -0.657 40.166 40.800 0.040 0.000 1.034 219 D HN 0.578 nan 8.370 nan 0.000 0.473 220 T N -3.796 110.773 114.554 0.024 0.000 2.856 220 T HA 0.034 4.384 4.350 -0.000 0.000 0.306 220 T C 1.114 175.816 174.700 0.004 0.000 1.062 220 T CA -0.431 61.677 62.100 0.014 0.000 1.083 220 T CB 1.758 70.633 68.868 0.011 0.000 0.984 220 T HN 0.259 nan 8.240 nan 0.000 0.542 221 E N 0.913 121.113 120.200 0.001 0.000 2.047 221 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 221 E C 1.984 178.578 176.600 -0.011 0.000 0.987 221 E CA 1.533 57.930 56.400 -0.004 0.000 0.799 221 E CB -0.631 29.066 29.700 -0.004 0.000 0.752 221 E HN 0.805 nan 8.360 nan 0.000 0.449 222 T N 0.804 115.351 114.554 -0.011 0.000 2.699 222 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 222 T C 1.806 176.487 174.700 -0.031 0.000 1.036 222 T CA 1.462 63.551 62.100 -0.018 0.000 1.147 222 T CB -0.400 68.461 68.868 -0.012 0.000 0.862 222 T HN 0.391 nan 8.240 nan 0.000 0.446 223 A N 1.993 124.796 122.820 -0.030 0.000 1.841 223 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 223 A C 2.352 179.911 177.584 -0.042 0.000 1.195 223 A CA 1.463 53.473 52.037 -0.044 0.000 0.611 223 A CB -0.631 18.350 19.000 -0.030 0.000 0.835 223 A HN 0.296 nan 8.150 nan 0.000 0.443 224 M N -0.056 119.529 119.600 -0.024 0.000 2.144 224 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 224 M C 1.961 178.246 176.300 -0.025 0.000 1.067 224 M CA 1.624 56.913 55.300 -0.019 0.000 1.095 224 M CB -1.240 31.356 32.600 -0.006 0.000 1.365 224 M HN 0.411 nan 8.290 nan 0.000 0.406 225 K N -0.035 120.350 120.400 -0.025 0.000 2.026 225 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 225 K C 2.105 178.682 176.600 -0.038 0.000 1.048 225 K CA 1.547 57.819 56.287 -0.027 0.000 0.929 225 K CB -0.209 32.277 32.500 -0.023 0.000 0.713 225 K HN 0.313 nan 8.250 nan 0.000 0.439 226 A N 1.048 123.838 122.820 -0.049 0.000 1.930 226 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 226 A C 2.159 179.699 177.584 -0.073 0.000 1.175 226 A CA 1.681 53.680 52.037 -0.063 0.000 0.627 226 A CB -0.435 18.516 19.000 -0.081 0.000 0.815 226 A HN 0.231 nan 8.150 nan 0.000 0.443 227 V N -2.960 116.908 119.914 -0.077 0.000 3.608 227 V HA 0.195 4.315 4.120 -0.000 0.000 0.269 227 V C 1.019 177.052 176.094 -0.101 0.000 1.245 227 V CA 0.496 62.740 62.300 -0.094 0.000 1.138 227 V CB -0.905 30.862 31.823 -0.094 0.000 0.841 227 V HN 0.318 nan 8.190 nan 0.000 0.451 228 S N 1.334 116.992 115.700 -0.070 0.000 2.515 228 S HA 0.444 4.914 4.470 -0.000 0.000 0.285 228 S C 1.532 176.092 174.600 -0.068 0.000 1.265 228 S CA 0.943 59.109 58.200 -0.056 0.000 1.079 228 S CB -0.114 63.070 63.200 -0.027 0.000 0.877 228 S HN 1.834 nan 8.310 nan 0.000 0.493 229 G N 4.176 112.926 108.800 -0.084 0.000 2.234 229 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 229 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 229 G C 0.594 175.403 174.900 -0.152 0.000 0.987 229 G CA 0.613 45.675 45.100 -0.063 0.000 0.625 229 G HN 0.674 nan 8.290 nan 0.000 0.532 230 I N -0.308 120.129 120.570 -0.221 0.000 3.341 230 I HA 0.249 4.419 4.170 -0.000 0.000 0.243 230 I C 1.396 177.310 176.117 -0.339 0.000 1.094 230 I CA 0.194 61.373 61.300 -0.201 0.000 1.507 230 I CB -0.253 37.682 38.000 -0.108 0.000 1.441 230 I HN 0.030 nan 8.210 nan 0.000 0.465 231 V N 1.063 120.798 119.914 -0.299 0.000 2.997 231 V HA 0.170 4.290 4.120 -0.000 0.000 0.311 231 V C 0.707 176.553 176.094 -0.414 0.000 1.066 231 V CA -0.239 61.910 62.300 -0.253 0.000 1.039 231 V CB 1.194 32.952 31.823 -0.109 0.000 1.081 231 V HN 0.296 nan 8.190 nan 0.000 0.467 232 H N 0.171 119.254 119.070 0.022 0.000 2.545 232 H HA 0.295 4.851 4.556 -0.000 0.000 0.251 232 H C 0.645 175.985 175.328 0.019 0.000 0.934 232 H CA 0.176 56.236 56.048 0.019 0.000 1.116 232 H CB 0.219 29.993 29.762 0.021 0.000 1.439 232 H HN 0.405 nan 8.280 nan 0.000 0.445 233 M N 1.385 121.066 119.600 0.136 0.000 2.113 233 M HA 0.085 4.565 4.480 -0.000 0.000 0.288 233 M C 0.823 177.160 176.300 0.062 0.000 1.225 233 M CA -0.042 55.316 55.300 0.096 0.000 1.148 233 M CB -0.272 32.382 32.600 0.089 0.000 1.388 233 M HN 0.066 nan 8.290 nan 0.000 0.469 234 Q N 0.399 120.229 119.800 0.050 0.000 2.310 234 Q HA 0.267 4.607 4.340 -0.000 0.000 0.315 234 Q C -0.571 175.443 176.000 0.023 0.000 1.081 234 Q CA 0.318 56.141 55.803 0.033 0.000 0.981 234 Q CB 0.285 29.036 28.738 0.023 0.000 1.184 234 Q HN 0.726 nan 8.270 nan 0.000 0.389 235 A N 1.821 124.655 122.820 0.022 0.000 2.324 235 A HA 0.693 5.013 4.320 -0.000 0.000 0.330 235 A C -0.585 177.015 177.584 0.027 0.000 1.165 235 A CA -0.389 51.662 52.037 0.023 0.000 0.813 235 A CB 1.268 20.284 19.000 0.027 0.000 1.197 235 A HN 0.760 nan 8.150 nan 0.000 0.484 236 A N 3.315 126.154 122.820 0.032 0.000 2.302 236 A HA 0.730 5.050 4.320 -0.000 0.000 0.285 236 A C -2.451 175.219 177.584 0.143 0.000 1.105 236 A CA -1.702 50.374 52.037 0.064 0.000 0.816 236 A CB -0.129 18.864 19.000 -0.010 0.000 1.067 236 A HN 0.621 nan 8.150 nan 0.000 0.489 237 P HA 0.055 nan 4.420 nan 0.000 0.271 237 P C 0.361 177.740 177.300 0.132 0.000 1.220 237 P CA -0.174 63.003 63.100 0.128 0.000 0.768 237 P CB 0.801 32.572 31.700 0.117 0.000 0.848 238 K N 3.242 123.697 120.400 0.091 0.000 2.074 238 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 238 K C 1.647 178.288 176.600 0.069 0.000 1.048 238 K CA 1.683 58.012 56.287 0.069 0.000 0.926 238 K CB -0.457 32.072 32.500 0.048 0.000 0.713 238 K HN 0.391 nan 8.250 nan 0.000 0.444 239 E N 1.087 121.345 120.200 0.097 0.000 2.046 239 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 239 E C 2.198 178.895 176.600 0.161 0.000 0.982 239 E CA 0.950 57.449 56.400 0.166 0.000 0.800 239 E CB 0.076 29.865 29.700 0.149 0.000 0.756 239 E HN 0.481 nan 8.360 nan 0.000 0.449 240 E N 0.033 120.272 120.200 0.064 0.000 2.072 240 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 240 E C 2.207 178.610 176.600 -0.328 0.000 0.985 240 E CA 1.011 57.383 56.400 -0.047 0.000 0.801 240 E CB -0.179 29.560 29.700 0.065 0.000 0.750 240 E HN 0.365 nan 8.360 nan 0.000 0.452 241 C N 0.542 119.610 119.300 -0.387 0.000 2.398 241 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 241 C C 2.880 177.613 174.990 -0.427 0.000 1.222 241 C CA 1.515 60.119 59.018 -0.690 0.000 1.746 241 C CB -1.136 26.473 27.740 -0.218 0.000 2.039 241 C HN 0.572 nan 8.230 nan 0.000 0.470 242 A N -0.167 122.519 122.820 -0.224 0.000 1.908 242 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 242 A C 2.090 179.463 177.584 -0.352 0.000 1.181 242 A CA 1.962 53.896 52.037 -0.172 0.000 0.627 242 A CB -0.820 18.206 19.000 0.043 0.000 0.818 242 A HN 0.639 nan 8.150 nan 0.000 0.445 243 L N -0.403 120.475 121.223 -0.574 0.000 2.056 243 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 243 L C 2.222 178.789 176.870 -0.505 0.000 1.078 243 L CA 2.101 56.515 54.840 -0.709 0.000 0.749 243 L CB -0.612 41.012 42.059 -0.725 0.000 0.901 243 L HN 0.310 nan 8.230 nan 0.000 0.433 244 E N -0.018 119.903 120.200 -0.467 0.000 2.130 244 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 244 E C 2.298 178.696 176.600 -0.337 0.000 0.998 244 E CA 1.753 57.909 56.400 -0.407 0.000 0.806 244 E CB -0.377 29.026 29.700 -0.495 0.000 0.738 244 E HN 0.577 nan 8.360 nan 0.000 0.459 245 I N 0.523 120.905 120.570 -0.313 0.000 2.113 245 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 245 I C 2.458 178.446 176.117 -0.214 0.000 1.070 245 I CA 0.980 62.146 61.300 -0.224 0.000 1.332 245 I CB -0.325 37.569 38.000 -0.177 0.000 1.044 245 I HN 0.038 nan 8.210 nan 0.000 0.402 246 I N 0.628 121.058 120.570 -0.233 0.000 2.151 246 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 246 I C 2.574 178.528 176.117 -0.271 0.000 1.080 246 I CA 1.595 62.780 61.300 -0.193 0.000 1.339 246 I CB -0.465 37.435 38.000 -0.167 0.000 1.039 246 I HN 0.190 nan 8.210 nan 0.000 0.409 247 K N 0.585 120.671 120.400 -0.523 0.000 2.020 247 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 247 K C 2.178 178.600 176.600 -0.297 0.000 1.050 247 K CA 1.797 57.636 56.287 -0.747 0.000 0.929 247 K CB -0.662 31.358 32.500 -0.800 0.000 0.714 247 K HN 0.507 nan 8.250 nan 0.000 0.443 248 G N 0.369 109.038 108.800 -0.218 0.000 2.418 248 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 248 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 248 G C 1.547 176.405 174.900 -0.071 0.000 1.158 248 G CA 1.046 46.072 45.100 -0.122 0.000 0.771 248 G HN 0.446 nan 8.290 nan 0.000 0.545 249 G N 0.994 109.750 108.800 -0.073 0.000 2.402 249 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 249 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 249 G C 2.033 176.943 174.900 0.017 0.000 1.162 249 G CA 1.458 46.540 45.100 -0.031 0.000 0.777 249 G HN 0.624 nan 8.290 nan 0.000 0.539 250 A N 0.391 123.243 122.820 0.053 0.000 1.930 250 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 250 A C 2.159 179.817 177.584 0.123 0.000 1.175 250 A CA 0.760 52.874 52.037 0.128 0.000 0.627 250 A CB -0.258 18.913 19.000 0.285 0.000 0.815 250 A HN 0.333 nan 8.150 nan 0.000 0.443 251 L N -1.232 120.059 121.223 0.114 0.000 2.612 251 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 251 L C 0.439 177.337 176.870 0.047 0.000 1.140 251 L CA 0.052 54.946 54.840 0.091 0.000 0.896 251 L CB -0.331 41.784 42.059 0.094 0.000 1.065 251 L HN 0.436 nan 8.230 nan 0.000 0.447 252 R N -0.339 120.182 120.500 0.036 0.000 3.741 252 R HA -0.209 4.131 4.340 -0.000 0.000 0.292 252 R C 0.069 176.377 176.300 0.013 0.000 1.176 252 R CA 0.424 56.539 56.100 0.025 0.000 0.794 252 R CB -1.962 28.358 30.300 0.034 0.000 1.213 252 R HN 0.533 nan 8.270 nan 0.000 0.494 253 Q N 0.650 120.449 119.800 -0.001 0.000 2.395 253 Q HA -0.017 4.323 4.340 -0.000 0.000 0.271 253 Q C 1.020 177.004 176.000 -0.028 0.000 1.026 253 Q CA 0.225 56.020 55.803 -0.014 0.000 0.900 253 Q CB 0.544 29.263 28.738 -0.032 0.000 1.266 253 Q HN 0.282 nan 8.270 nan 0.000 0.430 254 E N 1.354 121.541 120.200 -0.022 0.000 2.158 254 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 254 E C -0.300 176.253 176.600 -0.078 0.000 0.982 254 E CA 0.889 57.273 56.400 -0.027 0.000 0.823 254 E CB 0.355 30.054 29.700 -0.001 0.000 0.766 254 E HN 0.512 nan 8.360 nan 0.000 0.468 255 E N 0.088 120.214 120.200 -0.123 0.000 2.331 255 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 255 E C -1.531 174.856 176.600 -0.355 0.000 0.895 255 E CA -0.488 55.737 56.400 -0.292 0.000 0.753 255 E CB 3.132 32.589 29.700 -0.404 0.000 1.216 255 E HN -0.187 nan 8.360 nan 0.000 0.434 256 V N 2.889 122.547 119.914 -0.427 0.000 2.448 256 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 256 V C -1.292 174.553 176.094 -0.417 0.000 1.025 256 V CA -0.754 61.362 62.300 -0.306 0.000 0.859 256 V CB 0.754 32.473 31.823 -0.173 0.000 0.988 256 V HN 0.580 nan 8.190 nan 0.000 0.431 257 Y N 4.070 124.398 120.300 0.047 0.000 2.335 257 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 257 Y C -0.652 175.333 175.900 0.141 0.000 0.977 257 Y CA -0.639 57.503 58.100 0.070 0.000 1.114 257 Y CB 1.760 40.243 38.460 0.039 0.000 1.182 257 Y HN 0.657 nan 8.280 nan 0.000 0.463 258 Y N 2.980 123.356 120.300 0.125 0.000 2.307 258 Y HA 0.445 4.995 4.550 -0.000 0.000 0.323 258 Y C -1.653 174.287 175.900 0.067 0.000 1.100 258 Y CA -0.769 57.370 58.100 0.065 0.000 1.140 258 Y CB 1.189 39.657 38.460 0.015 0.000 1.159 258 Y HN 0.753 nan 8.280 nan 0.000 0.436 259 D N 1.513 121.683 120.400 -0.382 0.000 2.602 259 D HA 0.374 5.014 4.640 -0.000 0.000 0.236 259 D C 0.111 176.203 176.300 -0.347 0.000 1.209 259 D CA -0.304 53.530 54.000 -0.277 0.000 0.831 259 D CB 2.339 43.104 40.800 -0.059 0.000 1.478 259 D HN 0.374 nan 8.370 nan 0.000 0.438 260 S N -0.132 115.440 115.700 -0.213 0.000 2.348 260 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 260 S C 1.024 175.566 174.600 -0.097 0.000 1.033 260 S CA 0.728 58.840 58.200 -0.147 0.000 1.010 260 S CB -0.300 62.863 63.200 -0.062 0.000 0.891 260 S HN 0.459 nan 8.310 nan 0.000 0.442 261 S N 0.842 116.519 115.700 -0.038 0.000 2.510 261 S HA 0.258 4.728 4.470 -0.000 0.000 0.279 261 S C 0.954 175.524 174.600 -0.050 0.000 1.284 261 S CA -0.459 57.744 58.200 0.005 0.000 1.059 261 S CB 0.123 63.386 63.200 0.105 0.000 0.901 261 S HN 0.317 nan 8.310 nan 0.000 0.491 262 L N 4.293 125.431 121.223 -0.143 0.000 2.240 262 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 262 L C 1.725 178.483 176.870 -0.187 0.000 1.106 262 L CA 0.653 55.364 54.840 -0.216 0.000 0.793 262 L CB -0.347 41.514 42.059 -0.330 0.000 0.927 262 L HN 0.750 nan 8.230 nan 0.000 0.446 263 W N 0.663 121.945 121.300 -0.030 0.000 2.325 263 W HA -0.220 4.440 4.660 -0.000 0.000 0.299 263 W C 2.619 179.115 176.519 -0.038 0.000 1.215 263 W CA 1.207 58.534 57.345 -0.030 0.000 1.244 263 W CB -0.681 28.766 29.460 -0.021 0.000 1.140 263 W HN 0.049 nan 8.180 nan 0.000 0.523 264 T N -0.303 114.354 114.554 0.170 0.000 2.614 264 T HA -0.258 4.092 4.350 -0.000 0.000 0.263 264 T C 1.826 176.528 174.700 0.003 0.000 1.055 264 T CA 2.597 64.745 62.100 0.080 0.000 1.162 264 T CB -1.146 67.763 68.868 0.067 0.000 0.863 264 T HN 0.284 nan 8.240 nan 0.000 0.414 265 T N 0.738 115.275 114.554 -0.028 0.000 2.869 265 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 265 T C 1.066 175.693 174.700 -0.121 0.000 1.082 265 T CA 0.839 62.888 62.100 -0.086 0.000 1.123 265 T CB -0.548 68.295 68.868 -0.041 0.000 0.856 265 T HN 0.274 nan 8.240 nan 0.000 0.499 266 L N 0.879 122.069 121.223 -0.054 0.000 2.828 266 L HA 0.539 4.879 4.340 -0.000 0.000 0.233 266 L C 0.546 177.436 176.870 0.033 0.000 1.250 266 L CA -0.125 54.700 54.840 -0.024 0.000 1.125 266 L CB 0.270 42.322 42.059 -0.012 0.000 1.432 266 L HN 0.276 nan 8.230 nan 0.000 0.444 267 L N -0.948 120.256 121.223 -0.032 0.000 4.496 267 L HA -0.024 4.316 4.340 -0.000 0.000 0.483 267 L C 1.241 178.070 176.870 -0.069 0.000 0.838 267 L CA 0.101 54.931 54.840 -0.017 0.000 2.078 267 L CB 0.173 42.252 42.059 0.035 0.000 2.403 267 L HN 0.230 nan 8.230 nan 0.000 0.565 268 I N 1.296 121.783 120.570 -0.138 0.000 2.439 268 I HA 0.000 4.170 4.170 -0.000 0.000 0.251 268 I C 1.544 177.500 176.117 -0.269 0.000 1.139 268 I CA 1.093 62.283 61.300 -0.182 0.000 1.438 268 I CB -0.116 37.761 38.000 -0.206 0.000 1.085 268 I HN 0.064 nan 8.210 nan 0.000 0.427 269 R N 1.088 121.368 120.500 -0.368 0.000 2.698 269 R HA -0.002 4.338 4.340 -0.000 0.000 0.266 269 R C 0.197 176.441 176.300 -0.093 0.000 1.026 269 R CA 0.539 56.480 56.100 -0.265 0.000 1.102 269 R CB -0.051 30.117 30.300 -0.219 0.000 0.978 269 R HN 0.299 nan 8.270 nan 0.000 0.436 270 N N 3.394 122.078 118.700 -0.027 0.000 2.762 270 N HA 0.184 4.924 4.740 -0.000 0.000 0.252 270 N C -1.949 173.573 175.510 0.020 0.000 1.269 270 N CA -1.430 51.622 53.050 0.004 0.000 0.799 270 N CB 1.035 39.534 38.487 0.021 0.000 1.173 270 N HN 0.388 nan 8.380 nan 0.000 0.516 271 P HA -0.030 nan 4.420 nan 0.000 0.221 271 P C 1.173 178.489 177.300 0.027 0.000 1.150 271 P CA 0.723 63.834 63.100 0.018 0.000 0.800 271 P CB 0.469 32.173 31.700 0.007 0.000 0.787 272 S N 0.460 116.175 115.700 0.025 0.000 2.359 272 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 272 S C 2.155 176.783 174.600 0.047 0.000 1.039 272 S CA 1.735 59.953 58.200 0.031 0.000 1.042 272 S CB -0.731 62.485 63.200 0.026 0.000 0.915 272 S HN 0.230 nan 8.310 nan 0.000 0.439 273 R N 1.083 121.615 120.500 0.053 0.000 2.083 273 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 273 R C 1.933 178.284 176.300 0.086 0.000 1.137 273 R CA 1.387 57.529 56.100 0.071 0.000 0.951 273 R CB -0.126 30.213 30.300 0.065 0.000 0.851 273 R HN 0.068 nan 8.270 nan 0.000 0.434 274 K N 0.726 121.170 120.400 0.074 0.000 2.103 274 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 274 K C 2.021 178.689 176.600 0.113 0.000 1.048 274 K CA 1.346 57.682 56.287 0.082 0.000 0.930 274 K CB -0.396 32.135 32.500 0.051 0.000 0.716 274 K HN 0.340 nan 8.250 nan 0.000 0.444 275 I N 0.493 121.121 120.570 0.098 0.000 2.163 275 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 275 I C 2.299 178.496 176.117 0.133 0.000 1.081 275 I CA 0.910 62.292 61.300 0.137 0.000 1.353 275 I CB -0.205 37.844 38.000 0.082 0.000 1.054 275 I HN 0.042 nan 8.210 nan 0.000 0.407 276 L N 0.344 121.607 121.223 0.067 0.000 2.012 276 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 276 L C 2.477 179.408 176.870 0.101 0.000 1.073 276 L CA 1.693 56.537 54.840 0.007 0.000 0.748 276 L CB -0.551 41.547 42.059 0.065 0.000 0.891 276 L HN 0.307 nan 8.230 nan 0.000 0.431 277 E N -0.974 119.340 120.200 0.190 0.000 2.265 277 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 277 E C 1.806 178.561 176.600 0.258 0.000 0.996 277 E CA 1.178 57.725 56.400 0.244 0.000 0.832 277 E CB -0.014 29.800 29.700 0.189 0.000 0.756 277 E HN 0.427 nan 8.360 nan 0.000 0.491 278 F N 0.648 120.630 119.950 0.053 0.000 2.220 278 F HA 0.033 4.560 4.527 -0.000 0.000 0.290 278 F C 1.734 177.518 175.800 -0.027 0.000 1.080 278 F CA 0.725 58.736 58.000 0.018 0.000 1.318 278 F CB -0.212 38.789 39.000 0.001 0.000 1.063 278 F HN -0.136 nan 8.300 nan 0.000 0.498 279 L N -0.642 120.366 121.223 -0.359 0.000 2.127 279 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 279 L C 2.165 178.795 176.870 -0.401 0.000 1.089 279 L CA 1.280 55.810 54.840 -0.517 0.000 0.757 279 L CB -0.940 40.878 42.059 -0.403 0.000 0.899 279 L HN 0.187 nan 8.230 nan 0.000 0.434 280 Y N -0.142 120.067 120.300 -0.151 0.000 2.457 280 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 280 Y C 2.971 178.709 175.900 -0.269 0.000 1.125 280 Y CA 0.633 58.667 58.100 -0.110 0.000 1.254 280 Y CB -0.726 37.763 38.460 0.049 0.000 1.012 280 Y HN 0.276 nan 8.280 nan 0.000 0.555 281 S N -0.573 115.047 115.700 -0.133 0.000 2.400 281 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 281 S C 1.090 175.321 174.600 -0.616 0.000 1.025 281 S CA 1.253 59.297 58.200 -0.260 0.000 0.993 281 S CB -1.165 62.035 63.200 0.001 0.000 0.808 281 S HN 0.384 nan 8.310 nan 0.000 0.478 282 T N -1.592 112.693 114.554 -0.449 0.000 2.947 282 T HA 0.766 5.116 4.350 -0.000 0.000 0.337 282 T C -0.010 174.504 174.700 -0.310 0.000 1.139 282 T CA -0.435 61.433 62.100 -0.386 0.000 0.992 282 T CB 1.246 69.976 68.868 -0.231 0.000 1.043 282 T HN 0.121 nan 8.240 nan 0.000 0.498 283 S N 1.257 116.743 115.700 -0.356 0.000 2.284 283 S HA 0.167 4.637 4.470 -0.000 0.000 0.213 283 S C -0.755 173.819 174.600 -0.043 0.000 0.861 283 S CA -0.549 57.571 58.200 -0.134 0.000 1.663 283 S CB -0.126 63.073 63.200 -0.003 0.000 1.253 283 S HN 0.868 nan 8.310 nan 0.000 0.584 284 Y N 0.498 120.810 120.300 0.020 0.000 2.662 284 Y HA 0.849 5.399 4.550 -0.000 0.000 0.335 284 Y C -0.534 175.384 175.900 0.030 0.000 1.066 284 Y CA -1.442 56.669 58.100 0.019 0.000 1.116 284 Y CB 0.631 39.095 38.460 0.006 0.000 1.308 284 Y HN -0.011 nan 8.280 nan 0.000 0.502 285 N N 1.583 120.449 118.700 0.278 0.000 2.533 285 N HA 0.198 4.938 4.740 -0.000 0.000 0.289 285 N C -0.258 175.389 175.510 0.229 0.000 1.103 285 N CA -0.362 52.803 53.050 0.191 0.000 0.877 285 N CB 1.416 39.967 38.487 0.107 0.000 1.419 285 N HN 0.860 nan 8.380 nan 0.000 0.517 286 M N 0.964 120.707 119.600 0.239 0.000 2.349 286 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 286 M C 0.649 177.095 176.300 0.244 0.000 1.076 286 M CA 0.653 56.100 55.300 0.246 0.000 1.126 286 M CB -0.442 32.276 32.600 0.195 0.000 1.392 286 M HN 0.461 nan 8.290 nan 0.000 0.440 287 D N 0.624 121.116 120.400 0.154 0.000 2.263 287 D HA -0.260 4.380 4.640 -0.000 0.000 0.193 287 D C 1.878 178.218 176.300 0.067 0.000 1.013 287 D CA 1.190 55.249 54.000 0.098 0.000 0.892 287 D CB -0.501 40.336 40.800 0.060 0.000 0.909 287 D HN 0.377 nan 8.370 nan 0.000 0.449 288 R N -0.481 120.048 120.500 0.049 0.000 2.249 288 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 288 R C 0.255 176.341 176.300 -0.355 0.000 1.121 288 R CA 0.570 56.576 56.100 -0.158 0.000 0.997 288 R CB 0.047 30.216 30.300 -0.219 0.000 0.867 288 R HN 0.111 nan 8.270 nan 0.000 0.465 289 F N 0.000 119.960 119.950 0.017 0.000 2.286 289 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 289 F CA 0.000 58.008 58.000 0.013 0.000 1.383 289 F CB 0.000 39.006 39.000 0.010 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574