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 2otb_1_A DATA FIRST_RESID 6 DATA SEQUENCE GVIKPDMKIK LKMEGNVNGH AFVIEGEGEG KPYDGTNTIN LEVKEGAPLP DATA SEQUENCE FSYDILTNAF XXXNRAFTKY PDDIPNYFKQ SFPEGYSWER TMTFEDKGIV DATA SEQUENCE KVKSDISMEE DSFIYEIHLK GENFPPNGPV MQKKTLKWEP STEILYVRDG DATA SEQUENCE VLVGDIKHKL LLEGGGHHRV DFKTIYRAKK AVKLPDYHFV DHRIEILNHD DATA SEQUENCE KDYNKVTVYE SAVARY 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 6 G C 0.000 174.930 174.900 0.050 0.000 0.946 6 G CA 0.000 45.124 45.100 0.040 0.000 0.502 7 V N 0.077 120.028 119.914 0.061 0.000 2.407 7 V HA 0.024 4.144 4.120 0.001 0.000 0.248 7 V C 1.344 177.452 176.094 0.023 0.000 1.055 7 V CA 1.328 63.658 62.300 0.050 0.000 1.049 7 V CB -0.554 31.318 31.823 0.082 0.000 0.662 7 V HN 0.448 nan 8.190 nan 0.000 0.455 8 I N 1.383 121.991 120.570 0.063 0.000 2.304 8 I HA 0.239 4.409 4.170 0.001 0.000 0.291 8 I C 0.180 176.366 176.117 0.115 0.000 1.018 8 I CA -0.463 60.844 61.300 0.012 0.000 1.260 8 I CB 0.844 38.849 38.000 0.008 0.000 1.390 8 I HN 0.053 nan 8.210 nan 0.000 0.475 9 K N 7.576 127.994 120.400 0.029 0.000 2.138 9 K HA 0.268 4.588 4.320 0.001 0.000 0.251 9 K C -1.723 174.990 176.600 0.188 0.000 1.015 9 K CA -2.034 54.306 56.287 0.088 0.000 0.917 9 K CB 0.267 32.778 32.500 0.018 0.000 1.021 9 K HN 0.172 nan 8.250 nan 0.000 0.485 10 P HA -0.022 nan 4.420 nan 0.000 0.226 10 P C -0.512 176.915 177.300 0.212 0.000 1.153 10 P CA 1.186 64.450 63.100 0.273 0.000 0.777 10 P CB 0.467 32.268 31.700 0.168 0.000 0.794 11 D N -0.381 120.107 120.400 0.147 0.000 2.686 11 D HA 0.272 4.912 4.640 0.001 0.000 0.249 11 D C -0.586 175.776 176.300 0.104 0.000 1.260 11 D CA -0.202 53.882 54.000 0.141 0.000 0.910 11 D CB 1.218 42.078 40.800 0.099 0.000 1.323 11 D HN -0.163 nan 8.370 nan 0.000 0.561 12 M N 1.758 121.459 119.600 0.169 0.000 2.465 12 M HA 0.360 4.841 4.480 0.001 0.000 0.316 12 M C 0.155 176.551 176.300 0.160 0.000 1.121 12 M CA -0.616 54.727 55.300 0.072 0.000 0.934 12 M CB 2.421 34.988 32.600 -0.055 0.000 1.692 12 M HN -0.003 nan 8.290 nan 0.000 0.444 13 K N 1.563 121.993 120.400 0.050 0.000 2.102 13 K HA 0.736 5.057 4.320 0.001 0.000 0.244 13 K C -0.774 175.901 176.600 0.124 0.000 1.021 13 K CA -0.378 55.949 56.287 0.067 0.000 0.913 13 K CB 1.192 33.697 32.500 0.009 0.000 1.062 13 K HN 0.542 nan 8.250 nan 0.000 0.485 14 I N 0.553 121.171 120.570 0.079 0.000 2.569 14 I HA 0.213 4.383 4.170 0.001 0.000 0.290 14 I C -0.953 175.111 176.117 -0.089 0.000 1.088 14 I CA -0.745 60.567 61.300 0.021 0.000 1.047 14 I CB 2.196 40.221 38.000 0.043 0.000 1.237 14 I HN 0.211 nan 8.210 nan 0.000 0.421 15 K N 6.762 127.050 120.400 -0.186 0.000 2.482 15 K HA 0.884 5.204 4.320 0.001 0.000 0.251 15 K C -1.548 174.932 176.600 -0.199 0.000 0.936 15 K CA -0.506 55.701 56.287 -0.133 0.000 0.791 15 K CB 1.924 34.387 32.500 -0.062 0.000 1.213 15 K HN 0.579 nan 8.250 nan 0.000 0.428 16 L N -0.310 120.857 121.223 -0.093 0.000 2.600 16 L HA 0.764 5.104 4.340 0.001 0.000 0.257 16 L C -0.989 175.923 176.870 0.070 0.000 1.048 16 L CA -0.803 54.040 54.840 0.006 0.000 0.869 16 L CB 2.099 44.237 42.059 0.132 0.000 1.482 16 L HN 0.686 nan 8.230 nan 0.000 0.408 17 K N 1.361 121.826 120.400 0.108 0.000 2.513 17 K HA 0.716 5.036 4.320 0.001 0.000 0.251 17 K C -1.888 174.760 176.600 0.080 0.000 0.939 17 K CA -0.643 55.695 56.287 0.085 0.000 0.793 17 K CB 2.064 34.582 32.500 0.031 0.000 1.241 17 K HN 0.956 nan 8.250 nan 0.000 0.431 18 M N 2.819 122.496 119.600 0.128 0.000 2.253 18 M HA 0.296 4.777 4.480 0.001 0.000 0.314 18 M C -1.497 174.777 176.300 -0.043 0.000 1.019 18 M CA -0.329 55.016 55.300 0.075 0.000 0.932 18 M CB 2.110 34.901 32.600 0.320 0.000 1.606 18 M HN 0.440 nan 8.290 nan 0.000 0.430 19 E N 2.776 122.839 120.200 -0.228 0.000 2.113 19 E HA 0.738 5.088 4.350 0.001 0.000 0.273 19 E C -0.249 176.150 176.600 -0.334 0.000 0.924 19 E CA -0.404 55.847 56.400 -0.248 0.000 0.764 19 E CB 1.940 31.516 29.700 -0.206 0.000 1.104 19 E HN 0.929 nan 8.360 nan 0.000 0.406 20 G N 1.741 110.130 108.800 -0.684 0.000 2.658 20 G HA2 0.558 4.519 3.960 0.001 0.000 0.292 20 G HA3 0.558 4.519 3.960 0.001 0.000 0.292 20 G C -0.915 173.446 174.900 -0.899 0.000 1.320 20 G CA -0.657 43.925 45.100 -0.864 0.000 0.933 20 G HN 0.425 nan 8.290 nan 0.000 0.476 21 N N -0.176 118.301 118.700 -0.372 0.000 2.542 21 N HA 0.369 5.110 4.740 0.001 0.000 0.288 21 N C -1.846 173.694 175.510 0.049 0.000 1.115 21 N CA -0.218 52.785 53.050 -0.079 0.000 0.924 21 N CB 2.286 40.730 38.487 -0.073 0.000 1.526 21 N HN 0.261 nan 8.380 nan 0.000 0.515 22 V N 3.741 123.747 119.914 0.154 0.000 2.444 22 V HA 0.372 4.492 4.120 0.001 0.000 0.294 22 V C 0.197 176.313 176.094 0.036 0.000 1.022 22 V CA -0.660 61.609 62.300 -0.051 0.000 0.850 22 V CB 1.239 32.688 31.823 -0.624 0.000 0.992 22 V HN 0.806 nan 8.190 nan 0.000 0.426 23 N N 3.913 122.643 118.700 0.050 0.000 2.727 23 N HA -0.213 4.528 4.740 0.001 0.000 0.249 23 N C 1.154 176.721 175.510 0.095 0.000 1.048 23 N CA 1.842 54.935 53.050 0.073 0.000 0.714 23 N CB -0.989 37.554 38.487 0.094 0.000 0.959 23 N HN 1.488 nan 8.380 nan 0.000 0.544 24 G N -1.542 107.308 108.800 0.083 0.000 2.234 24 G HA2 -0.383 3.577 3.960 0.001 0.000 0.260 24 G HA3 -0.383 3.577 3.960 0.001 0.000 0.260 24 G C -0.061 174.913 174.900 0.124 0.000 0.987 24 G CA 0.609 45.756 45.100 0.079 0.000 0.625 24 G HN 0.857 nan 8.290 nan 0.000 0.532 25 H N 1.373 120.516 119.070 0.122 0.000 2.846 25 H HA 0.673 5.230 4.556 0.001 0.000 0.278 25 H C 0.743 176.241 175.328 0.284 0.000 1.117 25 H CA 0.379 56.547 56.048 0.200 0.000 1.406 25 H CB 0.397 30.319 29.762 0.266 0.000 1.445 25 H HN 0.591 nan 8.280 nan 0.000 0.469 26 A N 4.865 127.637 122.820 -0.080 0.000 2.386 26 A HA 0.506 4.827 4.320 0.001 0.000 0.248 26 A C -0.856 176.832 177.584 0.174 0.000 1.082 26 A CA 0.049 52.071 52.037 -0.024 0.000 0.789 26 A CB -0.130 18.815 19.000 -0.092 0.000 1.025 26 A HN 0.776 nan 8.150 nan 0.000 0.490 27 F N -1.679 118.332 119.950 0.102 0.000 2.769 27 F HA 0.608 5.136 4.527 0.001 0.000 0.313 27 F C -1.486 174.389 175.800 0.126 0.000 1.146 27 F CA -1.219 56.873 58.000 0.153 0.000 0.934 27 F CB 0.835 40.010 39.000 0.291 0.000 1.283 27 F HN 0.394 nan 8.300 nan 0.000 0.443 28 V N 2.814 122.918 119.914 0.316 0.000 2.709 28 V HA 0.633 4.753 4.120 0.001 0.000 0.308 28 V C -0.620 175.661 176.094 0.310 0.000 1.062 28 V CA -0.671 61.749 62.300 0.201 0.000 0.901 28 V CB 1.953 33.836 31.823 0.100 0.000 1.003 28 V HN 0.757 nan 8.190 nan 0.000 0.425 29 I N 3.325 124.083 120.570 0.312 0.000 2.498 29 I HA 0.517 4.688 4.170 0.001 0.000 0.290 29 I C -0.310 175.913 176.117 0.177 0.000 1.032 29 I CA -0.413 61.056 61.300 0.283 0.000 1.073 29 I CB 2.410 40.659 38.000 0.414 0.000 1.251 29 I HN 0.595 nan 8.210 nan 0.000 0.426 30 E N 2.894 123.152 120.200 0.097 0.000 2.207 30 E HA 0.751 5.102 4.350 0.001 0.000 0.270 30 E C -0.568 176.026 176.600 -0.010 0.000 0.927 30 E CA -0.705 55.725 56.400 0.051 0.000 0.799 30 E CB 2.448 32.173 29.700 0.041 0.000 1.172 30 E HN 0.758 nan 8.360 nan 0.000 0.404 31 G N 1.678 110.463 108.800 -0.025 0.000 2.667 31 G HA2 0.485 4.446 3.960 0.001 0.000 0.298 31 G HA3 0.485 4.446 3.960 0.001 0.000 0.298 31 G C -1.226 173.646 174.900 -0.046 0.000 1.377 31 G CA -0.424 44.635 45.100 -0.068 0.000 0.964 31 G HN 0.411 nan 8.290 nan 0.000 0.493 32 E N -0.263 119.912 120.200 -0.041 0.000 2.275 32 E HA 0.650 5.001 4.350 0.001 0.000 0.270 32 E C -0.114 176.474 176.600 -0.020 0.000 0.882 32 E CA -0.747 55.634 56.400 -0.031 0.000 0.758 32 E CB 2.602 32.290 29.700 -0.019 0.000 1.195 32 E HN 0.804 nan 8.360 nan 0.000 0.419 33 G N 0.988 109.781 108.800 -0.012 0.000 2.731 33 G HA2 0.590 4.550 3.960 0.001 0.000 0.309 33 G HA3 0.590 4.550 3.960 0.001 0.000 0.309 33 G C -1.166 173.743 174.900 0.015 0.000 1.273 33 G CA -0.362 44.738 45.100 0.000 0.000 0.798 33 G HN 0.309 nan 8.290 nan 0.000 0.509 34 E N -2.355 117.846 120.200 0.003 0.000 2.423 34 E HA 0.757 5.108 4.350 0.001 0.000 0.280 34 E C -0.302 176.265 176.600 -0.054 0.000 1.030 34 E CA -0.311 56.109 56.400 0.033 0.000 0.812 34 E CB 1.797 31.526 29.700 0.048 0.000 1.313 34 E HN 1.843 nan 8.360 nan 0.000 0.456 35 G N 0.073 108.885 108.800 0.019 0.000 2.608 35 G HA2 0.598 4.559 3.960 0.001 0.000 0.291 35 G HA3 0.598 4.559 3.960 0.001 0.000 0.291 35 G C -1.611 173.480 174.900 0.317 0.000 1.425 35 G CA -0.897 44.153 45.100 -0.084 0.000 0.787 35 G HN 0.252 nan 8.290 nan 0.000 0.484 36 K N 1.533 122.119 120.400 0.310 0.000 2.419 36 K HA 0.447 4.768 4.320 0.001 0.000 0.244 36 K C -1.906 174.923 176.600 0.382 0.000 1.045 36 K CA -2.161 54.319 56.287 0.321 0.000 1.004 36 K CB 2.275 34.907 32.500 0.221 0.000 1.376 36 K HN 0.069 nan 8.250 nan 0.000 0.460 37 P HA -0.193 nan 4.420 nan 0.000 0.216 37 P C 0.406 177.601 177.300 -0.175 0.000 1.153 37 P CA 1.354 64.427 63.100 -0.045 0.000 0.858 37 P CB 0.079 31.526 31.700 -0.423 0.000 0.789 38 Y N -1.006 119.381 120.300 0.145 0.000 2.516 38 Y HA -0.042 4.508 4.550 0.001 0.000 0.291 38 Y C 1.732 177.704 175.900 0.120 0.000 1.131 38 Y CA 0.867 59.038 58.100 0.118 0.000 1.281 38 Y CB -0.762 37.750 38.460 0.088 0.000 1.013 38 Y HN -0.027 nan 8.280 nan 0.000 0.554 39 D N -1.151 119.388 120.400 0.232 0.000 2.354 39 D HA 0.128 4.769 4.640 0.001 0.000 0.209 39 D C 1.606 177.989 176.300 0.138 0.000 1.015 39 D CA 1.014 55.119 54.000 0.175 0.000 0.867 39 D CB 0.050 40.950 40.800 0.167 0.000 0.933 39 D HN 0.264 nan 8.370 nan 0.000 0.520 40 G N 1.591 110.481 108.800 0.150 0.000 2.256 40 G HA2 -0.214 3.746 3.960 0.001 0.000 0.272 40 G HA3 -0.214 3.746 3.960 0.001 0.000 0.272 40 G C 0.304 175.245 174.900 0.070 0.000 1.076 40 G CA 0.677 45.846 45.100 0.114 0.000 0.882 40 G HN 0.455 nan 8.290 nan 0.000 0.497 41 T N -2.440 112.169 114.554 0.091 0.000 2.900 41 T HA 0.746 5.096 4.350 0.001 0.000 0.295 41 T C -0.602 173.987 174.700 -0.186 0.000 1.044 41 T CA -0.226 61.844 62.100 -0.050 0.000 0.995 41 T CB 2.373 71.302 68.868 0.102 0.000 1.072 41 T HN 1.334 nan 8.240 nan 0.000 0.473 42 N N -0.354 118.126 118.700 -0.368 0.000 2.504 42 N HA 0.621 5.362 4.740 0.001 0.000 0.268 42 N C -1.662 173.720 175.510 -0.213 0.000 1.184 42 N CA -1.048 51.722 53.050 -0.466 0.000 0.875 42 N CB 2.315 40.189 38.487 -1.023 0.000 1.630 42 N HN 0.598 nan 8.380 nan 0.000 0.486 43 T N 1.129 115.634 114.554 -0.083 0.000 2.916 43 T HA 0.587 4.937 4.350 0.001 0.000 0.298 43 T C -1.103 173.612 174.700 0.026 0.000 1.031 43 T CA -0.401 61.741 62.100 0.069 0.000 0.993 43 T CB 0.884 69.841 68.868 0.148 0.000 1.045 43 T HN 0.460 nan 8.240 nan 0.000 0.454 44 I N 2.516 123.119 120.570 0.055 0.000 2.533 44 I HA 0.384 4.555 4.170 0.001 0.000 0.290 44 I C -0.313 175.808 176.117 0.006 0.000 1.056 44 I CA -0.666 60.651 61.300 0.027 0.000 1.057 44 I CB 1.987 40.016 38.000 0.048 0.000 1.240 44 I HN 0.505 nan 8.210 nan 0.000 0.423 45 N N 5.950 124.639 118.700 -0.018 0.000 2.426 45 N HA 0.739 5.480 4.740 0.001 0.000 0.275 45 N C -1.368 174.104 175.510 -0.064 0.000 1.019 45 N CA -0.526 52.505 53.050 -0.031 0.000 0.941 45 N CB 1.200 39.673 38.487 -0.023 0.000 1.123 45 N HN 0.376 nan 8.380 nan 0.000 0.486 46 L N 1.236 122.413 121.223 -0.077 0.000 2.386 46 L HA 0.504 4.845 4.340 0.001 0.000 0.271 46 L C -0.333 176.523 176.870 -0.023 0.000 0.993 46 L CA -0.641 54.136 54.840 -0.104 0.000 0.819 46 L CB 2.081 44.009 42.059 -0.218 0.000 1.294 46 L HN 0.529 nan 8.230 nan 0.000 0.414 47 E N 1.672 121.877 120.200 0.008 0.000 2.248 47 E HA 0.498 4.849 4.350 0.001 0.000 0.267 47 E C -1.527 175.135 176.600 0.103 0.000 0.877 47 E CA -0.796 55.633 56.400 0.048 0.000 0.759 47 E CB 2.411 32.129 29.700 0.030 0.000 1.182 47 E HN 0.321 nan 8.360 nan 0.000 0.418 48 V N 5.842 125.835 119.914 0.132 0.000 2.427 48 V HA 0.074 4.194 4.120 0.001 0.000 0.268 48 V C 0.890 177.065 176.094 0.135 0.000 1.046 48 V CA -0.099 62.304 62.300 0.172 0.000 0.970 48 V CB 0.958 32.879 31.823 0.164 0.000 1.001 48 V HN 0.686 nan 8.190 nan 0.000 0.476 49 K N 3.063 123.551 120.400 0.146 0.000 2.284 49 K HA 0.275 4.595 4.320 0.001 0.000 0.198 49 K C 0.390 177.059 176.600 0.114 0.000 1.048 49 K CA 0.515 56.867 56.287 0.108 0.000 0.987 49 K CB 0.642 33.197 32.500 0.091 0.000 0.800 49 K HN 0.712 nan 8.250 nan 0.000 0.486 50 E N -1.134 119.161 120.200 0.158 0.000 2.366 50 E HA 0.416 4.767 4.350 0.001 0.000 0.278 50 E C -0.343 176.398 176.600 0.235 0.000 0.923 50 E CA -0.282 56.208 56.400 0.151 0.000 0.761 50 E CB 2.158 31.927 29.700 0.115 0.000 1.231 50 E HN 0.136 nan 8.360 nan 0.000 0.443 51 G N 0.813 109.741 108.800 0.213 0.000 2.157 51 G HA2 -0.235 3.726 3.960 0.001 0.000 0.239 51 G HA3 -0.235 3.726 3.960 0.001 0.000 0.239 51 G C 0.230 175.355 174.900 0.374 0.000 0.982 51 G CA -0.037 45.272 45.100 0.349 0.000 0.650 51 G HN 0.719 nan 8.290 nan 0.000 0.527 52 A N 0.817 123.756 122.820 0.197 0.000 2.371 52 A HA 0.731 5.051 4.320 0.001 0.000 0.257 52 A C -0.927 176.710 177.584 0.088 0.000 1.089 52 A CA -0.474 51.627 52.037 0.106 0.000 0.794 52 A CB 0.327 19.375 19.000 0.081 0.000 1.029 52 A HN 0.418 nan 8.150 nan 0.000 0.488 53 P HA 0.409 nan 4.420 nan 0.000 0.288 53 P C -0.793 176.410 177.300 -0.161 0.000 1.267 53 P CA -0.445 62.633 63.100 -0.037 0.000 0.815 53 P CB 0.763 32.440 31.700 -0.038 0.000 0.989 54 L N 4.769 125.818 121.223 -0.291 0.000 2.499 54 L HA 0.087 4.427 4.340 0.001 0.000 0.273 54 L C -1.068 175.407 176.870 -0.659 0.000 1.195 54 L CA -1.072 53.374 54.840 -0.656 0.000 0.882 54 L CB -0.055 41.385 42.059 -1.032 0.000 1.133 54 L HN 0.330 nan 8.230 nan 0.000 0.483 55 P HA 0.116 nan 4.420 nan 0.000 0.249 55 P C -0.808 176.361 177.300 -0.218 0.000 1.583 55 P CA 0.130 63.028 63.100 -0.337 0.000 0.988 55 P CB -0.174 31.390 31.700 -0.227 0.000 1.530 56 F N -3.426 116.324 119.950 -0.334 0.000 2.715 56 F HA 0.609 5.136 4.527 0.001 0.000 0.318 56 F C -0.175 175.394 175.800 -0.385 0.000 1.141 56 F CA -1.887 55.898 58.000 -0.359 0.000 0.950 56 F CB 0.375 39.136 39.000 -0.399 0.000 1.374 56 F HN -0.334 nan 8.300 nan 0.000 0.477 57 S N 0.645 116.245 115.700 -0.166 0.000 2.525 57 S HA 0.015 4.486 4.470 0.001 0.000 0.285 57 S C 0.590 175.076 174.600 -0.189 0.000 1.283 57 S CA -0.187 57.853 58.200 -0.267 0.000 1.072 57 S CB -0.210 62.836 63.200 -0.257 0.000 0.867 57 S HN 0.730 nan 8.310 nan 0.000 0.492 58 Y N 3.817 123.823 120.300 -0.491 0.000 2.421 58 Y HA -0.099 4.452 4.550 0.001 0.000 0.292 58 Y C 1.820 177.706 175.900 -0.023 0.000 1.136 58 Y CA 1.846 59.768 58.100 -0.296 0.000 1.255 58 Y CB 0.058 38.246 38.460 -0.453 0.000 0.991 58 Y HN 0.742 nan 8.280 nan 0.000 0.552 59 D N 0.490 120.923 120.400 0.055 0.000 2.218 59 D HA -0.201 4.439 4.640 0.001 0.000 0.204 59 D C 2.092 178.563 176.300 0.285 0.000 0.976 59 D CA 1.716 55.775 54.000 0.100 0.000 0.853 59 D CB -0.420 40.205 40.800 -0.292 0.000 0.939 59 D HN 0.666 nan 8.370 nan 0.000 0.481 60 I N -2.044 118.633 120.570 0.180 0.000 2.916 60 I HA -0.114 4.057 4.170 0.001 0.000 0.267 60 I C 1.729 178.015 176.117 0.281 0.000 1.263 60 I CA 0.845 62.349 61.300 0.341 0.000 1.471 60 I CB -0.216 37.868 38.000 0.140 0.000 1.089 60 I HN -0.093 nan 8.210 nan 0.000 0.468 61 L N 1.018 122.328 121.223 0.144 0.000 2.408 61 L HA 0.024 4.365 4.340 0.001 0.000 0.215 61 L C 2.816 179.619 176.870 -0.111 0.000 1.081 61 L CA 1.015 55.814 54.840 -0.070 0.000 0.840 61 L CB -0.774 41.133 42.059 -0.254 0.000 1.002 61 L HN 0.370 nan 8.230 nan 0.000 0.468 62 T N -2.128 112.584 114.554 0.264 0.000 2.699 62 T HA -0.210 4.140 4.350 0.001 0.000 0.268 62 T C 1.515 176.360 174.700 0.241 0.000 1.036 62 T CA 1.690 64.038 62.100 0.414 0.000 1.147 62 T CB -0.581 68.623 68.868 0.560 0.000 0.862 62 T HN 0.368 nan 8.240 nan 0.000 0.446 63 N N 2.122 120.899 118.700 0.128 0.000 2.453 63 N HA 0.081 4.821 4.740 0.001 0.000 0.183 63 N C 2.126 177.667 175.510 0.053 0.000 1.041 63 N CA 0.999 54.055 53.050 0.011 0.000 0.900 63 N CB -0.298 38.145 38.487 -0.074 0.000 0.961 63 N HN 0.655 nan 8.380 nan 0.000 0.443 64 A N 1.045 123.877 122.820 0.020 0.000 1.970 64 A HA 0.079 4.400 4.320 0.001 0.000 0.216 64 A C 0.809 178.489 177.584 0.160 0.000 1.170 64 A CA 0.486 52.591 52.037 0.114 0.000 0.645 64 A CB -0.228 18.715 19.000 -0.096 0.000 0.816 64 A HN 0.016 nan 8.150 nan 0.000 0.447 70 R N 1.590 121.932 120.500 -0.263 0.000 2.377 70 R HA 0.021 4.362 4.340 0.001 0.000 0.207 70 R C 1.354 177.334 176.300 -0.533 0.000 1.075 70 R CA 0.916 56.583 56.100 -0.723 0.000 1.035 70 R CB -0.401 28.701 30.300 -1.997 0.000 0.857 70 R HN 0.608 nan 8.270 nan 0.000 0.475 71 A N 0.434 123.057 122.820 -0.329 0.000 2.015 71 A HA -0.080 4.241 4.320 0.001 0.000 0.219 71 A C 0.689 178.021 177.584 -0.420 0.000 1.163 71 A CA 0.648 52.469 52.037 -0.360 0.000 0.646 71 A CB -0.257 18.302 19.000 -0.735 0.000 0.806 71 A HN 0.130 nan 8.150 nan 0.000 0.448 72 F N 1.523 121.378 119.950 -0.158 0.000 2.626 72 F HA 0.334 4.861 4.527 0.001 0.000 0.353 72 F C 0.175 175.921 175.800 -0.090 0.000 1.230 72 F CA 0.375 58.324 58.000 -0.086 0.000 1.298 72 F CB -0.106 38.871 39.000 -0.038 0.000 1.670 72 F HN -0.151 nan 8.300 nan 0.000 0.633 73 T N 0.806 115.400 114.554 0.066 0.000 2.971 73 T HA 0.193 4.544 4.350 0.001 0.000 0.304 73 T C -0.652 174.144 174.700 0.159 0.000 1.038 73 T CA -1.069 61.079 62.100 0.080 0.000 1.007 73 T CB 2.066 71.014 68.868 0.133 0.000 1.055 73 T HN 0.188 nan 8.240 nan 0.000 0.451 74 K N 2.857 123.306 120.400 0.082 0.000 2.312 74 K HA 0.359 4.679 4.320 0.001 0.000 0.287 74 K C -1.415 175.231 176.600 0.077 0.000 1.062 74 K CA -0.218 56.136 56.287 0.112 0.000 0.934 74 K CB 0.384 32.924 32.500 0.066 0.000 1.027 74 K HN 0.583 nan 8.250 nan 0.000 0.478 75 Y N 3.966 124.298 120.300 0.054 0.000 2.485 75 Y HA 0.359 4.910 4.550 0.001 0.000 0.345 75 Y C -1.766 174.151 175.900 0.028 0.000 0.998 75 Y CA -1.891 56.227 58.100 0.030 0.000 1.059 75 Y CB 1.627 40.102 38.460 0.026 0.000 1.234 75 Y HN 0.640 nan 8.280 nan 0.000 0.461 76 P HA 0.224 nan 4.420 nan 0.000 0.277 76 P C 0.165 177.528 177.300 0.105 0.000 1.240 76 P CA 0.228 63.380 63.100 0.087 0.000 0.798 76 P CB 0.801 32.518 31.700 0.028 0.000 0.979 77 D N 0.649 121.088 120.400 0.066 0.000 2.218 77 D HA -0.202 4.438 4.640 0.001 0.000 0.204 77 D C 1.304 177.616 176.300 0.020 0.000 0.976 77 D CA 1.223 55.250 54.000 0.045 0.000 0.853 77 D CB -0.579 40.238 40.800 0.028 0.000 0.939 77 D HN 0.398 nan 8.370 nan 0.000 0.481 78 D N -1.163 119.243 120.400 0.011 0.000 2.363 78 D HA 0.104 4.745 4.640 0.001 0.000 0.226 78 D C -0.017 176.265 176.300 -0.031 0.000 1.020 78 D CA 0.032 54.025 54.000 -0.012 0.000 0.892 78 D CB -0.103 40.688 40.800 -0.015 0.000 0.900 78 D HN 0.514 nan 8.370 nan 0.000 0.531 79 I N 1.369 121.927 120.570 -0.019 0.000 2.382 79 I HA 0.259 4.429 4.170 0.001 0.000 0.285 79 I C -2.216 173.861 176.117 -0.067 0.000 1.007 79 I CA -2.346 58.911 61.300 -0.072 0.000 1.142 79 I CB 1.890 39.807 38.000 -0.139 0.000 1.289 79 I HN -0.290 nan 8.210 nan 0.000 0.453 80 P HA -0.079 nan 4.420 nan 0.000 0.263 80 P C -0.527 176.614 177.300 -0.264 0.000 1.175 80 P CA 0.096 63.116 63.100 -0.135 0.000 0.761 80 P CB 0.344 31.988 31.700 -0.093 0.000 0.794 81 N N 2.712 121.196 118.700 -0.359 0.000 2.645 81 N HA 0.016 4.757 4.740 0.001 0.000 0.233 81 N C 0.740 175.972 175.510 -0.463 0.000 1.058 81 N CA -0.141 52.522 53.050 -0.646 0.000 0.942 81 N CB -0.307 37.840 38.487 -0.567 0.000 1.210 81 N HN 0.391 nan 8.380 nan 0.000 0.512 82 Y N 3.963 123.848 120.300 -0.692 0.000 2.114 82 Y HA -0.306 4.244 4.550 0.001 0.000 0.282 82 Y C 0.970 176.404 175.900 -0.777 0.000 1.165 82 Y CA 2.034 59.681 58.100 -0.756 0.000 1.148 82 Y CB -0.066 37.782 38.460 -1.019 0.000 0.972 82 Y HN 0.458 nan 8.280 nan 0.000 0.504 83 F N 0.220 119.977 119.950 -0.322 0.000 2.084 83 F HA -0.147 4.381 4.527 0.001 0.000 0.296 83 F C 2.321 178.015 175.800 -0.178 0.000 1.111 83 F CA 1.639 59.374 58.000 -0.440 0.000 1.224 83 F CB -0.899 37.847 39.000 -0.423 0.000 0.991 83 F HN -0.157 nan 8.300 nan 0.000 0.471 84 K N 0.167 120.586 120.400 0.031 0.000 2.148 84 K HA -0.168 4.152 4.320 0.001 0.000 0.204 84 K C 1.984 178.656 176.600 0.120 0.000 1.050 84 K CA 1.322 57.684 56.287 0.125 0.000 0.942 84 K CB -0.384 32.114 32.500 -0.002 0.000 0.724 84 K HN 0.424 nan 8.250 nan 0.000 0.446 85 Q N 0.316 120.072 119.800 -0.073 0.000 2.291 85 Q HA -0.101 4.240 4.340 0.001 0.000 0.205 85 Q C 2.081 178.001 176.000 -0.133 0.000 0.970 85 Q CA 1.466 57.210 55.803 -0.100 0.000 0.876 85 Q CB -0.021 28.603 28.738 -0.191 0.000 0.935 85 Q HN 0.315 nan 8.270 nan 0.000 0.455 86 S N -0.274 115.282 115.700 -0.240 0.000 2.474 86 S HA -0.067 4.404 4.470 0.001 0.000 0.235 86 S C 0.446 174.833 174.600 -0.356 0.000 0.997 86 S CA 0.102 58.082 58.200 -0.367 0.000 0.949 86 S CB -0.192 62.697 63.200 -0.517 0.000 0.766 86 S HN 0.110 nan 8.310 nan 0.000 0.517 87 F N 2.565 122.536 119.950 0.036 0.000 2.382 87 F HA 0.407 4.934 4.527 0.001 0.000 0.331 87 F C -1.073 174.757 175.800 0.049 0.000 1.121 87 F CA -2.224 55.829 58.000 0.088 0.000 1.183 87 F CB 0.640 39.733 39.000 0.155 0.000 1.207 87 F HN -0.057 nan 8.300 nan 0.000 0.555 88 P HA -0.014 nan 4.420 nan 0.000 0.245 88 P C 0.568 178.001 177.300 0.222 0.000 1.212 88 P CA 0.759 64.063 63.100 0.339 0.000 0.774 88 P CB 0.252 32.072 31.700 0.199 0.000 0.999 89 E N 0.610 120.832 120.200 0.037 0.000 2.085 89 E HA 0.087 4.438 4.350 0.001 0.000 0.194 89 E C 1.430 177.965 176.600 -0.109 0.000 0.994 89 E CA 1.619 58.002 56.400 -0.028 0.000 0.801 89 E CB -0.763 28.898 29.700 -0.065 0.000 0.743 89 E HN 0.363 nan 8.360 nan 0.000 0.453 90 G N -1.078 107.453 108.800 -0.448 0.000 2.582 90 G HA2 -0.065 3.896 3.960 0.001 0.000 0.222 90 G HA3 -0.065 3.896 3.960 0.001 0.000 0.222 90 G C -0.912 173.831 174.900 -0.262 0.000 1.311 90 G CA -0.443 44.269 45.100 -0.646 0.000 0.915 90 G HN 0.417 nan 8.290 nan 0.000 0.528 91 Y N -2.246 117.915 120.300 -0.231 0.000 2.750 91 Y HA 0.818 5.369 4.550 0.001 0.000 0.335 91 Y C -0.110 175.838 175.900 0.080 0.000 1.252 91 Y CA -0.299 57.772 58.100 -0.048 0.000 1.064 91 Y CB 0.914 39.381 38.460 0.011 0.000 1.321 91 Y HN 1.871 nan 8.280 nan 0.000 0.451 92 S N 0.904 116.677 115.700 0.122 0.000 2.632 92 S HA 0.838 5.308 4.470 0.001 0.000 0.289 92 S C -1.566 173.187 174.600 0.254 0.000 1.115 92 S CA -0.630 57.552 58.200 -0.030 0.000 0.889 92 S CB 2.253 65.430 63.200 -0.039 0.000 1.116 92 S HN 1.435 nan 8.310 nan 0.000 0.486 93 W N -0.164 121.163 121.300 0.044 0.000 3.167 93 W HA 0.744 5.405 4.660 0.001 0.000 0.324 93 W C -1.671 174.813 176.519 -0.059 0.000 1.230 93 W CA -0.712 56.644 57.345 0.019 0.000 1.184 93 W CB 0.885 30.364 29.460 0.031 0.000 1.414 93 W HN 0.740 nan 8.180 nan 0.000 0.551 94 E N 2.096 122.459 120.200 0.272 0.000 2.272 94 E HA 0.503 4.853 4.350 0.001 0.000 0.269 94 E C -1.200 175.520 176.600 0.198 0.000 0.877 94 E CA -0.988 55.509 56.400 0.161 0.000 0.755 94 E CB 3.670 33.396 29.700 0.043 0.000 1.192 94 E HN 0.405 nan 8.360 nan 0.000 0.422 95 R N 1.361 121.992 120.500 0.219 0.000 2.725 95 R HA 0.511 4.852 4.340 0.001 0.000 0.277 95 R C -1.438 174.877 176.300 0.026 0.000 0.987 95 R CA -0.355 55.810 56.100 0.109 0.000 0.901 95 R CB 2.137 32.544 30.300 0.179 0.000 1.207 95 R HN 0.443 nan 8.270 nan 0.000 0.463 96 T N 4.371 118.899 114.554 -0.042 0.000 2.840 96 T HA 0.416 4.766 4.350 0.001 0.000 0.287 96 T C -0.621 173.983 174.700 -0.160 0.000 0.991 96 T CA -0.535 61.527 62.100 -0.063 0.000 0.964 96 T CB 1.115 69.963 68.868 -0.034 0.000 0.954 96 T HN 0.439 nan 8.240 nan 0.000 0.438 97 M N 2.834 122.321 119.600 -0.189 0.000 2.114 97 M HA 0.349 4.830 4.480 0.001 0.000 0.332 97 M C -0.246 176.021 176.300 -0.054 0.000 1.014 97 M CA -0.484 54.596 55.300 -0.367 0.000 0.956 97 M CB 1.508 33.775 32.600 -0.555 0.000 1.551 97 M HN 0.382 nan 8.290 nan 0.000 0.427 98 T N 4.006 118.516 114.554 -0.073 0.000 2.753 98 T HA 0.515 4.866 4.350 0.001 0.000 0.297 98 T C -0.388 174.356 174.700 0.074 0.000 0.981 98 T CA -0.293 61.847 62.100 0.067 0.000 0.956 98 T CB 0.147 69.031 68.868 0.027 0.000 0.936 98 T HN 0.283 nan 8.240 nan 0.000 0.463 99 F N 1.438 121.418 119.950 0.051 0.000 2.382 99 F HA 0.230 4.758 4.527 0.001 0.000 0.331 99 F C 2.029 177.847 175.800 0.031 0.000 1.121 99 F CA -0.703 57.379 58.000 0.136 0.000 1.183 99 F CB 0.775 39.969 39.000 0.323 0.000 1.207 99 F HN 0.625 nan 8.300 nan 0.000 0.555 100 E N 1.031 121.254 120.200 0.040 0.000 2.147 100 E HA -0.283 4.068 4.350 0.001 0.000 0.199 100 E C 0.519 177.109 176.600 -0.017 0.000 1.005 100 E CA 1.803 58.114 56.400 -0.149 0.000 0.810 100 E CB -0.089 29.267 29.700 -0.572 0.000 0.736 100 E HN 0.705 nan 8.360 nan 0.000 0.460 101 D N -1.468 119.011 120.400 0.130 0.000 2.755 101 D HA 0.168 4.808 4.640 0.001 0.000 0.257 101 D C 0.610 176.970 176.300 0.099 0.000 1.291 101 D CA 0.651 54.737 54.000 0.144 0.000 0.836 101 D CB 0.388 41.332 40.800 0.240 0.000 1.059 101 D HN 0.274 nan 8.370 nan 0.000 0.486 102 K N -0.880 119.557 120.400 0.061 0.000 3.615 102 K HA -0.081 4.240 4.320 0.001 0.000 0.269 102 K C 1.015 177.521 176.600 -0.156 0.000 1.107 102 K CA 1.062 57.334 56.287 -0.024 0.000 1.059 102 K CB -2.571 29.908 32.500 -0.036 0.000 1.317 102 K HN 0.887 nan 8.250 nan 0.000 0.494 103 G N -0.392 108.260 108.800 -0.247 0.000 2.544 103 G HA2 0.534 4.494 3.960 0.001 0.000 0.242 103 G HA3 0.534 4.494 3.960 0.001 0.000 0.242 103 G C 0.130 174.641 174.900 -0.648 0.000 1.247 103 G CA 0.442 44.948 45.100 -0.990 0.000 0.840 103 G HN 1.449 nan 8.290 nan 0.000 0.578 104 I N 0.691 120.794 120.570 -0.779 0.000 2.722 104 I HA 0.560 4.730 4.170 0.001 0.000 0.295 104 I C -1.164 174.843 176.117 -0.183 0.000 1.161 104 I CA -0.831 60.328 61.300 -0.236 0.000 1.032 104 I CB 2.334 40.250 38.000 -0.140 0.000 1.244 104 I HN 0.332 nan 8.210 nan 0.000 0.421 105 V N 6.805 126.759 119.914 0.066 0.000 2.588 105 V HA 0.533 4.653 4.120 0.001 0.000 0.304 105 V C -0.638 175.476 176.094 0.033 0.000 1.042 105 V CA -0.727 61.621 62.300 0.081 0.000 0.877 105 V CB 2.022 33.974 31.823 0.215 0.000 0.996 105 V HN 0.604 nan 8.190 nan 0.000 0.425 106 K N 3.401 123.809 120.400 0.012 0.000 2.345 106 K HA 0.838 5.159 4.320 0.001 0.000 0.255 106 K C -1.520 175.093 176.600 0.021 0.000 0.934 106 K CA -0.610 55.681 56.287 0.007 0.000 0.801 106 K CB 2.505 34.997 32.500 -0.013 0.000 1.137 106 K HN 0.471 nan 8.250 nan 0.000 0.424 107 V N 0.930 120.876 119.914 0.052 0.000 2.925 107 V HA 0.526 4.646 4.120 0.001 0.000 0.311 107 V C -0.851 175.232 176.094 -0.017 0.000 1.104 107 V CA -1.120 61.209 62.300 0.047 0.000 0.954 107 V CB 1.771 33.698 31.823 0.173 0.000 1.022 107 V HN 0.751 nan 8.190 nan 0.000 0.427 108 K N 0.097 120.390 120.400 -0.179 0.000 2.464 108 K HA 0.892 5.212 4.320 0.001 0.000 0.253 108 K C -0.895 175.354 176.600 -0.585 0.000 0.933 108 K CA -0.600 55.486 56.287 -0.336 0.000 0.801 108 K CB 1.697 34.098 32.500 -0.164 0.000 1.271 108 K HN 1.040 nan 8.250 nan 0.000 0.430 109 S N 0.618 115.720 115.700 -0.997 0.000 2.547 109 S HA 0.386 4.857 4.470 0.001 0.000 0.281 109 S C -1.846 172.366 174.600 -0.647 0.000 1.118 109 S CA -0.595 57.035 58.200 -0.950 0.000 0.947 109 S CB 1.364 63.612 63.200 -1.587 0.000 1.053 109 S HN 0.857 nan 8.310 nan 0.000 0.482 110 D N 4.497 124.706 120.400 -0.317 0.000 2.344 110 D HA 0.332 4.972 4.640 0.001 0.000 0.239 110 D C -0.750 175.488 176.300 -0.104 0.000 1.064 110 D CA -0.395 53.489 54.000 -0.193 0.000 0.829 110 D CB 0.782 41.538 40.800 -0.073 0.000 1.129 110 D HN 0.426 nan 8.370 nan 0.000 0.506 111 I N 3.351 123.817 120.570 -0.174 0.000 2.339 111 I HA 0.195 4.365 4.170 0.001 0.000 0.290 111 I C 0.689 176.925 176.117 0.198 0.000 0.994 111 I CA -0.568 60.749 61.300 0.029 0.000 1.191 111 I CB 0.810 38.663 38.000 -0.245 0.000 1.343 111 I HN 0.320 nan 8.210 nan 0.000 0.458 112 S N 6.502 122.412 115.700 0.351 0.000 2.745 112 S HA 0.819 5.290 4.470 0.001 0.000 0.306 112 S C -0.573 174.320 174.600 0.489 0.000 1.137 112 S CA -0.879 57.544 58.200 0.371 0.000 0.900 112 S CB 3.059 66.383 63.200 0.207 0.000 1.176 112 S HN 0.605 nan 8.310 nan 0.000 0.520 113 M N 1.035 120.870 119.600 0.392 0.000 2.530 113 M HA 0.560 5.040 4.480 0.001 0.000 0.307 113 M C -1.771 174.596 176.300 0.111 0.000 1.161 113 M CA -0.231 55.211 55.300 0.237 0.000 0.903 113 M CB 2.066 34.808 32.600 0.237 0.000 1.711 113 M HN 1.025 nan 8.290 nan 0.000 0.451 114 E N 3.650 123.864 120.200 0.024 0.000 2.343 114 E HA 0.315 4.666 4.350 0.001 0.000 0.260 114 E C -0.648 175.932 176.600 -0.034 0.000 0.908 114 E CA -0.160 56.247 56.400 0.011 0.000 0.814 114 E CB 1.159 30.872 29.700 0.021 0.000 1.302 114 E HN 0.890 nan 8.360 nan 0.000 0.408 115 E N 1.953 122.135 120.200 -0.029 0.000 3.304 115 E HA -0.294 4.057 4.350 0.001 0.000 0.365 115 E C -0.345 176.193 176.600 -0.103 0.000 1.512 115 E CA 1.844 58.216 56.400 -0.047 0.000 1.642 115 E CB -0.673 29.008 29.700 -0.031 0.000 1.738 115 E HN 0.821 nan 8.360 nan 0.000 0.483 116 D N 1.024 121.361 120.400 -0.106 0.000 2.538 116 D HA 0.199 4.840 4.640 0.001 0.000 0.234 116 D C -0.557 175.615 176.300 -0.215 0.000 1.191 116 D CA 0.101 54.006 54.000 -0.158 0.000 0.828 116 D CB 0.293 41.040 40.800 -0.089 0.000 0.981 116 D HN 0.113 nan 8.370 nan 0.000 0.490 117 S N -0.399 115.156 115.700 -0.242 0.000 2.570 117 S HA 0.584 5.055 4.470 0.001 0.000 0.286 117 S C -0.973 173.460 174.600 -0.278 0.000 1.099 117 S CA -0.746 57.327 58.200 -0.212 0.000 0.913 117 S CB 1.216 64.370 63.200 -0.076 0.000 1.085 117 S HN 0.063 nan 8.310 nan 0.000 0.480 118 F N 1.348 121.312 119.950 0.024 0.000 2.450 118 F HA 0.646 5.173 4.527 0.001 0.000 0.332 118 F C 0.117 175.903 175.800 -0.024 0.000 1.093 118 F CA -0.876 57.168 58.000 0.074 0.000 1.003 118 F CB 1.304 40.439 39.000 0.226 0.000 1.151 118 F HN 0.217 nan 8.300 nan 0.000 0.474 119 I N 3.010 123.734 120.570 0.257 0.000 2.465 119 I HA 0.476 4.646 4.170 0.001 0.000 0.291 119 I C -1.073 175.201 176.117 0.262 0.000 1.014 119 I CA -1.164 60.191 61.300 0.091 0.000 1.093 119 I CB 1.222 39.287 38.000 0.108 0.000 1.267 119 I HN 0.323 nan 8.210 nan 0.000 0.431 120 Y N 1.882 122.263 120.300 0.135 0.000 2.429 120 Y HA 0.652 5.202 4.550 0.001 0.000 0.342 120 Y C 0.252 176.173 175.900 0.035 0.000 1.004 120 Y CA -2.123 56.025 58.100 0.080 0.000 1.075 120 Y CB 1.260 39.790 38.460 0.117 0.000 1.214 120 Y HN 0.698 nan 8.280 nan 0.000 0.455 121 E N 3.689 123.975 120.200 0.143 0.000 2.145 121 E HA 0.590 4.940 4.350 0.001 0.000 0.262 121 E C -1.554 175.020 176.600 -0.044 0.000 0.883 121 E CA -0.275 56.150 56.400 0.040 0.000 0.748 121 E CB 0.661 30.396 29.700 0.057 0.000 1.140 121 E HN 0.676 nan 8.360 nan 0.000 0.417 122 I N 3.754 124.252 120.570 -0.119 0.000 2.493 122 I HA 0.358 4.529 4.170 0.001 0.000 0.298 122 I C -0.254 175.624 176.117 -0.398 0.000 0.998 122 I CA -0.875 60.316 61.300 -0.181 0.000 1.137 122 I CB 1.574 39.547 38.000 -0.045 0.000 1.310 122 I HN 0.471 nan 8.210 nan 0.000 0.445 123 H N 6.342 125.337 119.070 -0.125 0.000 2.744 123 H HA 0.535 5.091 4.556 0.001 0.000 0.339 123 H C -1.304 173.959 175.328 -0.109 0.000 1.004 123 H CA -0.591 55.391 56.048 -0.111 0.000 1.257 123 H CB 2.831 32.527 29.762 -0.109 0.000 1.552 123 H HN 0.403 nan 8.280 nan 0.000 0.522 124 L N 2.937 124.144 121.223 -0.027 0.000 2.386 124 L HA 0.464 4.805 4.340 0.001 0.000 0.271 124 L C -1.016 175.830 176.870 -0.040 0.000 0.993 124 L CA -0.609 54.218 54.840 -0.022 0.000 0.819 124 L CB 2.010 44.066 42.059 -0.004 0.000 1.294 124 L HN 0.430 nan 8.230 nan 0.000 0.414 125 K N 3.473 123.861 120.400 -0.018 0.000 2.507 125 K HA 0.668 4.989 4.320 0.001 0.000 0.252 125 K C -0.965 175.625 176.600 -0.017 0.000 0.943 125 K CA -0.552 55.718 56.287 -0.029 0.000 0.808 125 K CB 1.849 34.328 32.500 -0.035 0.000 1.142 125 K HN 0.776 nan 8.250 nan 0.000 0.426 126 G N 1.495 110.288 108.800 -0.012 0.000 2.452 126 G HA2 0.678 4.638 3.960 0.001 0.000 0.324 126 G HA3 0.678 4.638 3.960 0.001 0.000 0.324 126 G C -1.190 173.680 174.900 -0.049 0.000 1.214 126 G CA -0.259 44.849 45.100 0.014 0.000 0.947 126 G HN 0.681 nan 8.290 nan 0.000 0.478 127 E N 0.404 120.469 120.200 -0.225 0.000 2.412 127 E HA 0.595 4.945 4.350 0.001 0.000 0.279 127 E C 0.295 176.648 176.600 -0.412 0.000 0.984 127 E CA -0.613 55.654 56.400 -0.222 0.000 0.788 127 E CB 0.902 30.515 29.700 -0.145 0.000 1.277 127 E HN 0.678 nan 8.360 nan 0.000 0.455 128 N N -1.000 117.556 118.700 -0.241 0.000 2.782 128 N HA -0.125 4.616 4.740 0.001 0.000 0.251 128 N C -0.688 174.651 175.510 -0.285 0.000 1.101 128 N CA 0.884 53.794 53.050 -0.233 0.000 0.764 128 N CB -1.696 36.650 38.487 -0.235 0.000 1.122 128 N HN 0.506 nan 8.380 nan 0.000 0.561 129 F N 1.422 121.293 119.950 -0.131 0.000 2.456 129 F HA 0.288 4.816 4.527 0.001 0.000 0.358 129 F C -1.411 174.337 175.800 -0.086 0.000 1.095 129 F CA -1.728 56.182 58.000 -0.150 0.000 1.216 129 F CB 0.283 39.150 39.000 -0.223 0.000 1.125 129 F HN -0.166 nan 8.300 nan 0.000 0.549 130 P HA 0.089 nan 4.420 nan 0.000 0.271 130 P C -2.075 175.261 177.300 0.059 0.000 1.216 130 P CA -0.927 62.216 63.100 0.072 0.000 0.771 130 P CB 0.488 32.233 31.700 0.076 0.000 0.864 131 P HA -0.151 nan 4.420 nan 0.000 0.216 131 P C 0.388 177.692 177.300 0.007 0.000 1.150 131 P CA 1.378 64.490 63.100 0.021 0.000 0.837 131 P CB 0.171 31.882 31.700 0.018 0.000 0.786 132 N N -0.518 118.189 118.700 0.011 0.000 2.761 132 N HA 0.407 5.147 4.740 0.001 0.000 0.317 132 N C 0.177 175.690 175.510 0.005 0.000 1.546 132 N CA 0.017 53.069 53.050 0.002 0.000 1.015 132 N CB 0.544 39.034 38.487 0.006 0.000 1.343 132 N HN 0.133 nan 8.380 nan 0.000 0.504 133 G N 0.284 109.082 108.800 -0.003 0.000 2.511 133 G HA2 0.435 4.395 3.960 0.001 0.000 0.318 133 G HA3 0.435 4.395 3.960 0.001 0.000 0.318 133 G C -1.553 173.293 174.900 -0.089 0.000 1.210 133 G CA -1.403 43.691 45.100 -0.009 0.000 0.969 133 G HN 0.029 nan 8.290 nan 0.000 0.484 134 P HA -0.114 nan 4.420 nan 0.000 0.219 134 P C 1.910 179.058 177.300 -0.253 0.000 1.146 134 P CA 0.630 63.607 63.100 -0.205 0.000 0.808 134 P CB 0.265 31.806 31.700 -0.265 0.000 0.779 135 V N -0.024 119.698 119.914 -0.319 0.000 2.270 135 V HA -0.215 3.905 4.120 0.001 0.000 0.245 135 V C 2.683 178.590 176.094 -0.312 0.000 1.043 135 V CA 1.867 63.913 62.300 -0.424 0.000 1.014 135 V CB -1.080 30.233 31.823 -0.849 0.000 0.645 135 V HN 0.026 nan 8.190 nan 0.000 0.447 136 M N -0.657 118.804 119.600 -0.232 0.000 2.296 136 M HA -0.106 4.374 4.480 0.001 0.000 0.265 136 M C 2.058 178.291 176.300 -0.112 0.000 1.064 136 M CA 1.378 56.600 55.300 -0.130 0.000 1.109 136 M CB -1.197 31.367 32.600 -0.060 0.000 1.396 136 M HN 0.409 nan 8.290 nan 0.000 0.430 137 Q N 0.177 119.907 119.800 -0.117 0.000 2.451 137 Q HA 0.019 4.359 4.340 0.001 0.000 0.206 137 Q C -0.141 175.785 176.000 -0.124 0.000 0.947 137 Q CA 0.017 55.760 55.803 -0.099 0.000 0.937 137 Q CB 0.163 28.852 28.738 -0.082 0.000 1.025 137 Q HN 0.367 nan 8.270 nan 0.000 0.511 138 K N 0.228 120.528 120.400 -0.168 0.000 3.150 138 K HA -0.215 4.105 4.320 0.001 0.000 0.267 138 K C -0.383 176.118 176.600 -0.165 0.000 1.028 138 K CA 0.526 56.694 56.287 -0.199 0.000 0.753 138 K CB -0.972 31.407 32.500 -0.202 0.000 1.288 138 K HN 0.167 nan 8.250 nan 0.000 0.473 139 K N 0.451 120.754 120.400 -0.161 0.000 2.440 139 K HA 0.017 4.337 4.320 0.001 0.000 0.206 139 K C 0.481 176.992 176.600 -0.148 0.000 1.025 139 K CA 0.290 56.499 56.287 -0.131 0.000 1.135 139 K CB 0.744 33.180 32.500 -0.107 0.000 0.856 139 K HN 0.413 nan 8.250 nan 0.000 0.502 140 T N -1.847 112.594 114.554 -0.188 0.000 2.909 140 T HA 0.232 4.582 4.350 0.001 0.000 0.289 140 T C 0.778 175.380 174.700 -0.162 0.000 1.005 140 T CA -0.721 61.255 62.100 -0.208 0.000 1.084 140 T CB 1.262 69.959 68.868 -0.285 0.000 0.975 140 T HN -0.146 nan 8.240 nan 0.000 0.509 141 L N 1.040 122.176 121.223 -0.145 0.000 2.349 141 L HA 0.494 4.834 4.340 0.001 0.000 0.200 141 L C 0.836 177.668 176.870 -0.063 0.000 1.064 141 L CA 1.451 56.242 54.840 -0.081 0.000 0.821 141 L CB -0.535 41.486 42.059 -0.063 0.000 1.027 141 L HN 1.044 nan 8.230 nan 0.000 0.476 142 K N -3.662 116.674 120.400 -0.107 0.000 2.809 142 K HA 0.137 4.458 4.320 0.001 0.000 0.293 142 K C -1.751 174.783 176.600 -0.110 0.000 1.061 142 K CA -0.859 55.395 56.287 -0.055 0.000 0.837 142 K CB -0.005 32.542 32.500 0.079 0.000 1.524 142 K HN -0.185 nan 8.250 nan 0.000 0.370 143 W N 1.596 122.940 121.300 0.073 0.000 2.316 143 W HA 0.281 4.942 4.660 0.001 0.000 0.321 143 W C 0.491 177.100 176.519 0.149 0.000 1.203 143 W CA -0.223 57.149 57.345 0.045 0.000 1.214 143 W CB 1.005 30.463 29.460 -0.003 0.000 1.169 143 W HN 0.314 nan 8.180 nan 0.000 0.561 144 E N 2.724 123.213 120.200 0.483 0.000 2.371 144 E HA 0.174 4.524 4.350 0.001 0.000 0.257 144 E C -2.018 174.797 176.600 0.359 0.000 1.134 144 E CA -1.561 55.058 56.400 0.366 0.000 0.919 144 E CB -0.138 29.760 29.700 0.330 0.000 1.025 144 E HN -0.021 nan 8.360 nan 0.000 0.438 145 P HA -0.023 nan 4.420 nan 0.000 0.268 145 P C -0.607 176.715 177.300 0.036 0.000 1.208 145 P CA 0.326 63.505 63.100 0.131 0.000 0.777 145 P CB 0.607 32.360 31.700 0.087 0.000 0.875 146 S N 0.100 115.756 115.700 -0.073 0.000 2.661 146 S HA 0.736 5.206 4.470 0.001 0.000 0.285 146 S C -1.010 173.514 174.600 -0.127 0.000 1.138 146 S CA -0.598 57.435 58.200 -0.278 0.000 0.855 146 S CB 1.367 64.028 63.200 -0.897 0.000 1.136 146 S HN 0.224 nan 8.310 nan 0.000 0.484 147 T N 1.425 115.895 114.554 -0.139 0.000 2.847 147 T HA 0.460 4.811 4.350 0.001 0.000 0.291 147 T C -1.065 173.633 174.700 -0.003 0.000 0.998 147 T CA -0.430 61.651 62.100 -0.032 0.000 0.967 147 T CB 1.178 70.026 68.868 -0.034 0.000 0.954 147 T HN 0.738 nan 8.240 nan 0.000 0.441 148 E N 3.450 123.689 120.200 0.065 0.000 2.197 148 E HA 0.460 4.810 4.350 0.001 0.000 0.281 148 E C -0.894 175.754 176.600 0.081 0.000 0.995 148 E CA -0.724 55.705 56.400 0.048 0.000 0.808 148 E CB 0.646 30.409 29.700 0.105 0.000 1.093 148 E HN 0.449 nan 8.360 nan 0.000 0.394 149 I N 5.471 126.098 120.570 0.095 0.000 2.304 149 I HA 0.212 4.382 4.170 0.001 0.000 0.291 149 I C -0.509 175.610 176.117 0.004 0.000 1.018 149 I CA -0.118 61.223 61.300 0.068 0.000 1.260 149 I CB 0.847 38.957 38.000 0.184 0.000 1.390 149 I HN 0.414 nan 8.210 nan 0.000 0.475 150 L N 8.111 129.201 121.223 -0.222 0.000 2.329 150 L HA 0.657 4.997 4.340 0.001 0.000 0.279 150 L C -0.944 175.840 176.870 -0.144 0.000 1.014 150 L CA -0.819 53.853 54.840 -0.281 0.000 0.814 150 L CB 1.223 42.976 42.059 -0.511 0.000 1.257 150 L HN 0.578 nan 8.230 nan 0.000 0.424 151 Y N 0.203 120.407 120.300 -0.160 0.000 2.641 151 Y HA 0.613 5.163 4.550 0.001 0.000 0.333 151 Y C -1.112 174.735 175.900 -0.089 0.000 1.174 151 Y CA -1.470 56.578 58.100 -0.087 0.000 1.057 151 Y CB 0.709 39.144 38.460 -0.043 0.000 1.322 151 Y HN 0.103 nan 8.280 nan 0.000 0.457 152 V N 2.757 122.699 119.914 0.047 0.000 2.583 152 V HA 0.527 4.647 4.120 0.001 0.000 0.287 152 V C -0.148 175.990 176.094 0.073 0.000 1.051 152 V CA -0.173 62.107 62.300 -0.034 0.000 1.010 152 V CB 1.092 32.917 31.823 0.004 0.000 0.988 152 V HN 0.786 nan 8.190 nan 0.000 0.478 153 R N 3.110 123.603 120.500 -0.012 0.000 2.510 153 R HA 0.377 4.718 4.340 0.001 0.000 0.287 153 R C -0.917 175.391 176.300 0.013 0.000 1.084 153 R CA -0.418 55.710 56.100 0.047 0.000 0.934 153 R CB 0.972 31.324 30.300 0.087 0.000 1.201 153 R HN 0.742 nan 8.270 nan 0.000 0.431 154 D N 3.768 124.184 120.400 0.028 0.000 2.708 154 D HA -0.180 4.460 4.640 0.001 0.000 0.236 154 D C 0.762 177.074 176.300 0.020 0.000 1.146 154 D CA 2.135 56.148 54.000 0.022 0.000 0.662 154 D CB -1.111 39.701 40.800 0.020 0.000 1.059 154 D HN 1.092 nan 8.370 nan 0.000 0.428 155 G N -2.441 106.371 108.800 0.020 0.000 2.184 155 G HA2 -0.221 3.739 3.960 0.001 0.000 0.264 155 G HA3 -0.221 3.739 3.960 0.001 0.000 0.264 155 G C 0.485 175.411 174.900 0.044 0.000 0.975 155 G CA 1.225 46.344 45.100 0.031 0.000 0.642 155 G HN 1.332 nan 8.290 nan 0.000 0.536 156 V N -2.891 117.025 119.914 0.003 0.000 3.164 156 V HA 0.925 5.045 4.120 0.001 0.000 0.313 156 V C 0.111 176.070 176.094 -0.226 0.000 1.188 156 V CA -1.475 60.813 62.300 -0.020 0.000 1.058 156 V CB 2.015 33.867 31.823 0.049 0.000 1.110 156 V HN 0.641 nan 8.190 nan 0.000 0.453 157 L N 1.121 122.079 121.223 -0.442 0.000 2.295 157 L HA 0.753 5.093 4.340 0.001 0.000 0.285 157 L C -0.414 176.327 176.870 -0.216 0.000 1.035 157 L CA 0.012 54.542 54.840 -0.516 0.000 0.806 157 L CB 1.539 42.988 42.059 -1.017 0.000 1.214 157 L HN 0.661 nan 8.230 nan 0.000 0.426 158 V N 3.584 123.263 119.914 -0.391 0.000 2.581 158 V HA 0.823 4.944 4.120 0.001 0.000 0.303 158 V C 0.325 176.185 176.094 -0.389 0.000 1.041 158 V CA -0.446 61.599 62.300 -0.426 0.000 0.907 158 V CB 1.627 33.002 31.823 -0.747 0.000 0.994 158 V HN 0.871 nan 8.190 nan 0.000 0.442 159 G N 1.898 110.633 108.800 -0.107 0.000 2.590 159 G HA2 0.660 4.621 3.960 0.001 0.000 0.310 159 G HA3 0.660 4.621 3.960 0.001 0.000 0.310 159 G C -1.592 173.322 174.900 0.023 0.000 1.347 159 G CA -0.379 44.733 45.100 0.021 0.000 0.963 159 G HN 0.548 nan 8.290 nan 0.000 0.494 160 D N 0.994 121.440 120.400 0.076 0.000 2.362 160 D HA 0.602 5.242 4.640 0.001 0.000 0.247 160 D C -0.222 176.110 176.300 0.054 0.000 1.050 160 D CA -0.014 54.047 54.000 0.101 0.000 0.839 160 D CB 2.442 43.342 40.800 0.167 0.000 1.283 160 D HN 0.291 nan 8.370 nan 0.000 0.477 161 I N 0.858 121.452 120.570 0.039 0.000 2.569 161 I HA 0.236 4.406 4.170 0.001 0.000 0.290 161 I C -0.217 175.909 176.117 0.014 0.000 1.088 161 I CA -0.903 60.355 61.300 -0.071 0.000 1.047 161 I CB 2.346 40.133 38.000 -0.357 0.000 1.237 161 I HN -0.092 nan 8.210 nan 0.000 0.421 162 K N 4.753 125.146 120.400 -0.010 0.000 2.231 162 K HA 0.289 4.610 4.320 0.001 0.000 0.255 162 K C -0.416 176.217 176.600 0.055 0.000 1.108 162 K CA -0.233 56.081 56.287 0.044 0.000 0.997 162 K CB -0.063 32.448 32.500 0.019 0.000 1.549 162 K HN 0.392 nan 8.250 nan 0.000 0.419 163 H N 1.890 120.984 119.070 0.041 0.000 2.517 163 H HA 0.562 5.119 4.556 0.001 0.000 0.346 163 H C -0.681 174.769 175.328 0.204 0.000 1.222 163 H CA -0.344 55.744 56.048 0.066 0.000 1.314 163 H CB 1.087 30.817 29.762 -0.054 0.000 1.609 163 H HN 0.385 nan 8.280 nan 0.000 0.571 164 K N 1.863 122.650 120.400 0.645 0.000 2.543 164 K HA 0.323 4.644 4.320 0.001 0.000 0.255 164 K C -1.100 175.727 176.600 0.379 0.000 0.934 164 K CA -0.618 55.918 56.287 0.416 0.000 0.810 164 K CB 2.449 35.128 32.500 0.298 0.000 1.315 164 K HN 0.317 nan 8.250 nan 0.000 0.433 165 L N 3.198 124.516 121.223 0.158 0.000 2.289 165 L HA 0.378 4.719 4.340 0.001 0.000 0.285 165 L C -0.476 176.394 176.870 0.001 0.000 1.049 165 L CA -1.066 53.691 54.840 -0.139 0.000 0.804 165 L CB 0.989 42.834 42.059 -0.358 0.000 1.195 165 L HN 0.387 nan 8.230 nan 0.000 0.428 166 L N 4.863 126.042 121.223 -0.073 0.000 2.305 166 L HA 0.439 4.780 4.340 0.001 0.000 0.281 166 L C -0.576 176.158 176.870 -0.227 0.000 1.085 166 L CA 0.328 55.007 54.840 -0.269 0.000 0.813 166 L CB 0.717 42.694 42.059 -0.137 0.000 1.157 166 L HN 0.391 nan 8.230 nan 0.000 0.436 167 L N 3.060 124.133 121.223 -0.249 0.000 2.352 167 L HA 0.447 4.787 4.340 0.001 0.000 0.269 167 L C 0.386 177.181 176.870 -0.126 0.000 1.034 167 L CA -1.036 53.707 54.840 -0.161 0.000 0.806 167 L CB 1.437 43.424 42.059 -0.119 0.000 1.244 167 L HN 0.440 nan 8.230 nan 0.000 0.447 168 E N 0.423 120.566 120.200 -0.095 0.000 2.415 168 E HA 0.299 4.650 4.350 0.001 0.000 0.263 168 E C 0.796 177.362 176.600 -0.057 0.000 0.995 168 E CA 0.863 57.224 56.400 -0.065 0.000 0.915 168 E CB 0.742 30.410 29.700 -0.054 0.000 0.951 168 E HN 0.946 nan 8.360 nan 0.000 0.449 169 G N 1.483 110.257 108.800 -0.045 0.000 2.259 169 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 169 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 169 G C 1.079 175.957 174.900 -0.036 0.000 1.001 169 G CA 0.349 45.429 45.100 -0.033 0.000 0.627 169 G HN 1.782 nan 8.290 nan 0.000 0.501 170 G N -0.852 107.907 108.800 -0.068 0.000 2.231 170 G HA2 0.281 4.242 3.960 0.001 0.000 0.206 170 G HA3 0.281 4.242 3.960 0.001 0.000 0.206 170 G C 1.473 176.298 174.900 -0.124 0.000 0.996 170 G CA 0.986 46.040 45.100 -0.076 0.000 0.645 170 G HN 2.043 nan 8.290 nan 0.000 0.498 171 G N -0.694 108.043 108.800 -0.106 0.000 2.653 171 G HA2 0.564 4.525 3.960 0.001 0.000 0.265 171 G HA3 0.564 4.525 3.960 0.001 0.000 0.265 171 G C -0.482 174.266 174.900 -0.253 0.000 1.237 171 G CA -0.020 45.041 45.100 -0.064 0.000 0.946 171 G HN 0.561 nan 8.290 nan 0.000 0.522 172 H N -2.545 116.565 119.070 0.066 0.000 2.865 172 H HA 0.549 5.106 4.556 0.001 0.000 0.372 172 H C -1.180 174.233 175.328 0.141 0.000 1.173 172 H CA -0.534 55.566 56.048 0.088 0.000 1.147 172 H CB 2.272 32.081 29.762 0.079 0.000 1.805 172 H HN 0.659 nan 8.280 nan 0.000 0.553 173 H N 0.674 119.837 119.070 0.154 0.000 2.823 173 H HA 0.400 4.956 4.556 0.001 0.000 0.332 173 H C -0.679 174.729 175.328 0.133 0.000 0.980 173 H CA -0.770 55.350 56.048 0.121 0.000 1.286 173 H CB 0.695 30.510 29.762 0.089 0.000 1.541 173 H HN 0.495 nan 8.280 nan 0.000 0.521 174 R N 2.977 123.457 120.500 -0.034 0.000 2.594 174 R HA 0.447 4.787 4.340 0.001 0.000 0.272 174 R C -0.846 175.464 176.300 0.016 0.000 1.074 174 R CA -0.504 55.616 56.100 0.032 0.000 1.105 174 R CB 0.979 31.277 30.300 -0.003 0.000 1.008 174 R HN 0.244 nan 8.270 nan 0.000 0.472 175 V N 1.643 121.616 119.914 0.098 0.000 2.655 175 V HA 0.092 4.213 4.120 0.001 0.000 0.301 175 V C -0.979 175.220 176.094 0.175 0.000 1.082 175 V CA -0.969 61.320 62.300 -0.018 0.000 0.899 175 V CB 1.849 33.594 31.823 -0.131 0.000 1.014 175 V HN 0.764 nan 8.190 nan 0.000 0.429 176 D N 3.571 124.017 120.400 0.077 0.000 2.232 176 D HA 0.546 5.186 4.640 0.001 0.000 0.242 176 D C -0.936 175.457 176.300 0.155 0.000 1.093 176 D CA 0.016 54.105 54.000 0.150 0.000 0.845 176 D CB 0.857 41.701 40.800 0.073 0.000 1.124 176 D HN 0.315 nan 8.370 nan 0.000 0.467 177 F N 2.701 122.623 119.950 -0.046 0.000 2.443 177 F HA 0.415 4.943 4.527 0.001 0.000 0.335 177 F C 0.508 176.274 175.800 -0.057 0.000 1.104 177 F CA -1.044 56.913 58.000 -0.071 0.000 1.013 177 F CB 1.763 40.689 39.000 -0.123 0.000 1.136 177 F HN 0.182 nan 8.300 nan 0.000 0.470 178 K N 2.118 122.567 120.400 0.082 0.000 2.541 178 K HA 0.512 4.833 4.320 0.001 0.000 0.250 178 K C -1.563 175.017 176.600 -0.034 0.000 0.950 178 K CA -0.369 55.937 56.287 0.031 0.000 0.805 178 K CB 1.686 34.196 32.500 0.017 0.000 1.166 178 K HN 0.621 nan 8.250 nan 0.000 0.430 179 T N 4.525 119.016 114.554 -0.105 0.000 2.861 179 T HA 0.497 4.847 4.350 0.001 0.000 0.287 179 T C -0.485 173.998 174.700 -0.362 0.000 1.003 179 T CA -0.619 61.312 62.100 -0.281 0.000 0.977 179 T CB 0.807 69.335 68.868 -0.568 0.000 0.996 179 T HN 0.438 nan 8.240 nan 0.000 0.448 180 I N 3.120 123.513 120.570 -0.295 0.000 2.362 180 I HA 0.385 4.556 4.170 0.001 0.000 0.289 180 I C -1.112 174.921 176.117 -0.139 0.000 0.994 180 I CA -0.934 60.258 61.300 -0.179 0.000 1.158 180 I CB 1.143 39.111 38.000 -0.053 0.000 1.315 180 I HN 0.601 nan 8.210 nan 0.000 0.451 181 Y N 5.347 125.738 120.300 0.151 0.000 2.331 181 Y HA 0.528 5.078 4.550 0.001 0.000 0.338 181 Y C 0.086 176.186 175.900 0.332 0.000 0.992 181 Y CA -0.736 57.572 58.100 0.347 0.000 1.121 181 Y CB 1.268 39.946 38.460 0.363 0.000 1.184 181 Y HN 0.356 nan 8.280 nan 0.000 0.469 182 R N 2.306 123.139 120.500 0.554 0.000 2.422 182 R HA 0.662 5.002 4.340 0.001 0.000 0.307 182 R C -0.578 175.922 176.300 0.334 0.000 1.004 182 R CA -0.799 55.536 56.100 0.392 0.000 0.882 182 R CB 1.435 31.868 30.300 0.221 0.000 1.164 182 R HN 0.783 nan 8.270 nan 0.000 0.489 183 A N 2.299 125.234 122.820 0.191 0.000 2.445 183 A HA 0.103 4.423 4.320 0.001 0.000 0.242 183 A C 0.420 177.981 177.584 -0.039 0.000 1.075 183 A CA -0.079 51.892 52.037 -0.110 0.000 0.777 183 A CB 0.349 19.003 19.000 -0.576 0.000 1.013 183 A HN 0.752 nan 8.150 nan 0.000 0.493 184 K N 0.684 121.043 120.400 -0.069 0.000 2.469 184 K HA 0.081 4.401 4.320 0.001 0.000 0.201 184 K C 0.153 176.714 176.600 -0.065 0.000 1.028 184 K CA 0.359 56.618 56.287 -0.047 0.000 1.170 184 K CB -0.143 32.331 32.500 -0.043 0.000 0.874 184 K HN 0.745 nan 8.250 nan 0.000 0.507 185 K N -1.661 118.681 120.400 -0.096 0.000 2.615 185 K HA 0.436 4.756 4.320 0.001 0.000 0.291 185 K C -1.637 174.903 176.600 -0.101 0.000 1.017 185 K CA -0.940 55.297 56.287 -0.085 0.000 0.882 185 K CB 0.984 33.430 32.500 -0.089 0.000 1.522 185 K HN -0.117 nan 8.250 nan 0.000 0.412 186 A N 1.133 123.909 122.820 -0.072 0.000 2.409 186 A HA 0.501 4.822 4.320 0.001 0.000 0.267 186 A C 0.162 177.687 177.584 -0.099 0.000 1.127 186 A CA -0.117 51.880 52.037 -0.066 0.000 0.795 186 A CB -0.125 18.853 19.000 -0.038 0.000 1.061 186 A HN 0.853 nan 8.150 nan 0.000 0.502 187 V N 0.279 120.120 119.914 -0.120 0.000 3.102 187 V HA 0.636 4.756 4.120 0.001 0.000 0.312 187 V C -0.182 175.862 176.094 -0.083 0.000 1.135 187 V CA -1.306 60.906 62.300 -0.147 0.000 1.022 187 V CB 1.528 33.172 31.823 -0.298 0.000 1.056 187 V HN 0.896 nan 8.190 nan 0.000 0.436 188 K N 1.643 121.996 120.400 -0.077 0.000 2.416 188 K HA 0.459 4.780 4.320 0.001 0.000 0.283 188 K C -0.741 175.850 176.600 -0.016 0.000 1.037 188 K CA -0.298 55.963 56.287 -0.043 0.000 0.995 188 K CB 0.292 32.762 32.500 -0.050 0.000 0.938 188 K HN 0.698 nan 8.250 nan 0.000 0.475 189 L N 7.104 128.335 121.223 0.014 0.000 2.312 189 L HA 0.432 4.773 4.340 0.001 0.000 0.281 189 L C -1.783 175.093 176.870 0.010 0.000 1.070 189 L CA -2.102 52.764 54.840 0.044 0.000 0.805 189 L CB 0.991 43.077 42.059 0.044 0.000 1.174 189 L HN 0.655 nan 8.230 nan 0.000 0.434 190 P HA 0.271 nan 4.420 nan 0.000 0.285 190 P C -1.254 176.069 177.300 0.038 0.000 1.269 190 P CA -0.661 62.443 63.100 0.007 0.000 0.844 190 P CB 1.312 33.035 31.700 0.039 0.000 1.094 191 D N 0.173 120.577 120.400 0.006 0.000 2.354 191 D HA 0.096 4.736 4.640 0.001 0.000 0.247 191 D C 0.138 176.461 176.300 0.039 0.000 1.138 191 D CA 0.161 54.154 54.000 -0.012 0.000 0.958 191 D CB 0.105 40.828 40.800 -0.130 0.000 1.144 191 D HN 0.394 nan 8.370 nan 0.000 0.458 192 Y N 0.269 120.599 120.300 0.050 0.000 2.805 192 Y HA 0.181 4.731 4.550 0.001 0.000 0.337 192 Y C 0.546 176.386 175.900 -0.099 0.000 1.252 192 Y CA 0.044 58.117 58.100 -0.044 0.000 1.515 192 Y CB 0.057 38.452 38.460 -0.108 0.000 1.305 192 Y HN 0.394 nan 8.280 nan 0.000 0.600 193 H N 1.022 119.896 119.070 -0.325 0.000 2.883 193 H HA 0.571 5.127 4.556 0.001 0.000 0.277 193 H C -2.106 172.697 175.328 -0.876 0.000 1.451 193 H CA -1.630 54.093 56.048 -0.540 0.000 1.157 193 H CB 0.687 30.324 29.762 -0.207 0.000 1.851 193 H HN 0.625 nan 8.280 nan 0.000 0.566 194 F N -0.399 119.597 119.950 0.078 0.000 2.577 194 F HA 0.587 5.114 4.527 0.001 0.000 0.318 194 F C -0.376 175.379 175.800 -0.075 0.000 1.065 194 F CA -1.088 56.892 58.000 -0.033 0.000 0.929 194 F CB 2.490 41.491 39.000 0.002 0.000 1.237 194 F HN 0.270 nan 8.300 nan 0.000 0.468 195 V N 1.680 121.609 119.914 0.026 0.000 2.443 195 V HA 0.314 4.434 4.120 0.001 0.000 0.293 195 V C -1.129 174.844 176.094 -0.203 0.000 1.021 195 V CA -0.830 61.374 62.300 -0.160 0.000 0.848 195 V CB 1.603 33.252 31.823 -0.290 0.000 0.998 195 V HN 0.596 nan 8.190 nan 0.000 0.424 196 D N 3.645 123.931 120.400 -0.191 0.000 2.277 196 D HA 0.379 5.019 4.640 0.001 0.000 0.249 196 D C -0.146 176.013 176.300 -0.236 0.000 1.134 196 D CA 0.049 53.964 54.000 -0.141 0.000 0.863 196 D CB 0.690 41.446 40.800 -0.074 0.000 1.143 196 D HN 0.496 nan 8.370 nan 0.000 0.458 197 H N 1.610 120.617 119.070 -0.105 0.000 2.573 197 H HA 0.521 5.077 4.556 0.001 0.000 0.351 197 H C -0.135 175.166 175.328 -0.045 0.000 1.163 197 H CA -0.616 55.371 56.048 -0.101 0.000 1.205 197 H CB 2.444 32.106 29.762 -0.167 0.000 1.605 197 H HN 0.203 nan 8.280 nan 0.000 0.525 198 R N 2.666 123.243 120.500 0.128 0.000 2.518 198 R HA 0.346 4.686 4.340 0.001 0.000 0.296 198 R C -1.620 174.768 176.300 0.147 0.000 1.080 198 R CA -0.432 55.754 56.100 0.144 0.000 0.922 198 R CB 1.174 31.559 30.300 0.142 0.000 1.184 198 R HN 0.613 nan 8.270 nan 0.000 0.445 199 I N 2.767 123.447 120.570 0.184 0.000 2.530 199 I HA 0.452 4.622 4.170 0.001 0.000 0.297 199 I C -1.093 175.195 176.117 0.285 0.000 1.011 199 I CA -0.417 61.000 61.300 0.195 0.000 1.107 199 I CB 1.667 39.760 38.000 0.155 0.000 1.285 199 I HN 0.748 nan 8.210 nan 0.000 0.436 200 E N 7.333 127.714 120.200 0.302 0.000 2.356 200 E HA 0.380 4.730 4.350 0.001 0.000 0.275 200 E C -1.639 175.129 176.600 0.280 0.000 0.904 200 E CA -0.760 55.814 56.400 0.290 0.000 0.757 200 E CB 2.072 31.930 29.700 0.264 0.000 1.232 200 E HN 0.607 nan 8.360 nan 0.000 0.442 201 I N 6.030 126.749 120.570 0.249 0.000 2.294 201 I HA 0.060 4.231 4.170 0.001 0.000 0.295 201 I C 1.306 177.522 176.117 0.166 0.000 1.098 201 I CA -0.148 61.285 61.300 0.222 0.000 1.277 201 I CB 0.554 38.692 38.000 0.231 0.000 1.434 201 I HN 0.680 nan 8.210 nan 0.000 0.498 202 L N 5.034 126.338 121.223 0.134 0.000 2.083 202 L HA -0.100 4.241 4.340 0.001 0.000 0.209 202 L C 0.758 177.639 176.870 0.019 0.000 1.083 202 L CA 1.225 56.105 54.840 0.068 0.000 0.752 202 L CB -0.418 41.666 42.059 0.042 0.000 0.899 202 L HN 0.671 nan 8.230 nan 0.000 0.433 203 N N -1.731 116.971 118.700 0.003 0.000 2.859 203 N HA 0.308 5.048 4.740 0.001 0.000 0.250 203 N C -1.350 174.084 175.510 -0.126 0.000 1.341 203 N CA -0.640 52.349 53.050 -0.103 0.000 0.881 203 N CB 1.250 39.662 38.487 -0.126 0.000 1.516 203 N HN 0.204 nan 8.380 nan 0.000 0.503 204 H N -2.063 116.826 119.070 -0.302 0.000 3.003 204 H HA 0.488 5.044 4.556 0.001 0.000 0.327 204 H C -1.406 173.668 175.328 -0.424 0.000 1.353 204 H CA -0.966 54.798 56.048 -0.474 0.000 1.142 204 H CB 0.591 29.771 29.762 -0.970 0.000 1.864 204 H HN 0.450 nan 8.280 nan 0.000 0.529 205 D N -0.133 120.094 120.400 -0.289 0.000 2.466 205 D HA 0.100 4.741 4.640 0.001 0.000 0.262 205 D C 1.401 177.622 176.300 -0.133 0.000 1.177 205 D CA -0.437 53.432 54.000 -0.219 0.000 1.035 205 D CB 1.079 41.801 40.800 -0.131 0.000 1.105 205 D HN 0.502 nan 8.370 nan 0.000 0.551 206 K N -0.309 120.045 120.400 -0.077 0.000 2.052 206 K HA -0.203 4.117 4.320 0.001 0.000 0.215 206 K C 0.663 177.313 176.600 0.084 0.000 1.053 206 K CA 2.158 58.447 56.287 0.003 0.000 0.934 206 K CB -1.035 31.462 32.500 -0.005 0.000 0.717 206 K HN 0.609 nan 8.250 nan 0.000 0.450 207 D N -1.522 118.923 120.400 0.075 0.000 2.427 207 D HA 0.183 4.824 4.640 0.001 0.000 0.224 207 D C -0.461 175.983 176.300 0.239 0.000 1.157 207 D CA -0.128 53.958 54.000 0.142 0.000 0.828 207 D CB -0.092 40.735 40.800 0.045 0.000 0.974 207 D HN 0.550 nan 8.370 nan 0.000 0.498 208 Y N -0.018 120.235 120.300 -0.078 0.000 3.825 208 Y HA -0.295 4.256 4.550 0.000 0.000 0.221 208 Y C 1.404 177.237 175.900 -0.112 0.000 1.195 208 Y CA -0.047 57.944 58.100 -0.182 0.000 1.699 208 Y CB -2.143 36.128 38.460 -0.314 0.000 1.531 208 Y HN 0.115 nan 8.280 nan 0.000 0.640 209 N N 0.678 119.404 118.700 0.044 0.000 2.331 209 N HA -0.031 4.709 4.740 0.001 0.000 0.180 209 N C 0.303 175.825 175.510 0.021 0.000 1.019 209 N CA 1.234 54.314 53.050 0.051 0.000 0.881 209 N CB 0.133 38.638 38.487 0.030 0.000 0.972 209 N HN 0.462 nan 8.380 nan 0.000 0.435 210 K N 0.707 121.081 120.400 -0.043 0.000 2.502 210 K HA 0.509 4.829 4.320 0.001 0.000 0.254 210 K C -1.247 175.278 176.600 -0.126 0.000 0.947 210 K CA -0.377 55.872 56.287 -0.063 0.000 0.834 210 K CB 2.825 35.289 32.500 -0.061 0.000 1.112 210 K HN -0.279 nan 8.250 nan 0.000 0.427 211 V N 1.444 121.282 119.914 -0.127 0.000 3.007 211 V HA 0.437 4.557 4.120 0.001 0.000 0.311 211 V C -0.625 175.426 176.094 -0.071 0.000 1.120 211 V CA -0.801 61.401 62.300 -0.163 0.000 0.980 211 V CB 2.512 34.110 31.823 -0.375 0.000 1.033 211 V HN 0.721 nan 8.190 nan 0.000 0.429 212 T N 2.562 117.099 114.554 -0.029 0.000 2.809 212 T HA 0.638 4.988 4.350 0.001 0.000 0.284 212 T C -0.663 174.093 174.700 0.094 0.000 0.992 212 T CA -0.317 61.796 62.100 0.022 0.000 0.957 212 T CB 1.569 70.443 68.868 0.010 0.000 0.942 212 T HN 0.372 nan 8.240 nan 0.000 0.439 213 V N 3.921 123.919 119.914 0.140 0.000 2.667 213 V HA 0.621 4.742 4.120 0.001 0.000 0.308 213 V C -1.149 175.088 176.094 0.238 0.000 1.048 213 V CA -0.834 61.601 62.300 0.225 0.000 0.928 213 V CB 1.767 33.768 31.823 0.297 0.000 1.004 213 V HN 0.844 nan 8.190 nan 0.000 0.444 214 Y N 3.076 123.448 120.300 0.119 0.000 2.477 214 Y HA 0.689 5.240 4.550 0.001 0.000 0.347 214 Y C -0.570 175.391 175.900 0.102 0.000 0.981 214 Y CA -0.642 57.507 58.100 0.081 0.000 1.033 214 Y CB 1.787 40.286 38.460 0.064 0.000 1.245 214 Y HN 0.697 nan 8.280 nan 0.000 0.455 215 E N 3.179 122.906 120.200 -0.789 0.000 2.331 215 E HA 0.551 4.901 4.350 0.001 0.000 0.275 215 E C -1.826 174.339 176.600 -0.725 0.000 0.895 215 E CA -0.689 55.401 56.400 -0.518 0.000 0.753 215 E CB 1.979 31.587 29.700 -0.154 0.000 1.216 215 E HN 0.703 nan 8.360 nan 0.000 0.434 216 S N 1.540 117.028 115.700 -0.353 0.000 2.513 216 S HA 0.917 5.387 4.470 0.001 0.000 0.299 216 S C -0.884 173.658 174.600 -0.097 0.000 1.087 216 S CA -0.624 57.470 58.200 -0.177 0.000 1.012 216 S CB 1.848 65.052 63.200 0.007 0.000 1.044 216 S HN 0.627 nan 8.310 nan 0.000 0.485 217 A N 1.693 124.450 122.820 -0.105 0.000 2.459 217 A HA 0.761 5.082 4.320 0.001 0.000 0.296 217 A C -0.677 176.812 177.584 -0.158 0.000 1.039 217 A CA -0.666 51.246 52.037 -0.210 0.000 0.698 217 A CB 1.344 20.190 19.000 -0.257 0.000 1.261 217 A HN 2.004 nan 8.150 nan 0.000 0.405 218 V N -0.364 119.433 119.914 -0.195 0.000 2.686 218 V HA 0.935 5.056 4.120 0.001 0.000 0.306 218 V C 0.160 176.127 176.094 -0.213 0.000 1.065 218 V CA -0.385 61.825 62.300 -0.151 0.000 0.894 218 V CB 1.001 32.775 31.823 -0.082 0.000 1.004 218 V HN 1.917 nan 8.190 nan 0.000 0.424 219 A N 4.275 126.908 122.820 -0.313 0.000 2.316 219 A HA 1.006 5.326 4.320 0.001 0.000 0.284 219 A C 0.415 177.898 177.584 -0.169 0.000 1.115 219 A CA -0.198 51.609 52.037 -0.382 0.000 0.812 219 A CB 0.948 19.295 19.000 -1.089 0.000 1.064 219 A HN 1.912 nan 8.150 nan 0.000 0.489 220 R N -0.353 120.137 120.500 -0.016 0.000 2.710 220 R HA 0.677 5.018 4.340 0.001 0.000 0.270 220 R C -0.618 175.798 176.300 0.193 0.000 1.021 220 R CA -0.828 55.306 56.100 0.057 0.000 0.889 220 R CB -0.216 30.117 30.300 0.055 0.000 1.243 220 R HN 0.930 nan 8.270 nan 0.000 0.464 221 Y N 0.000 120.388 120.300 0.147 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 221 Y CA 0.000 58.212 58.100 0.187 0.000 1.940 221 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758