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 1jxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.641 32.600 0.067 0.000 1.302 2 I N 4.695 125.326 120.570 0.101 0.000 2.389 2 I HA 0.552 4.716 4.170 -0.010 0.000 0.288 2 I C -0.791 175.444 176.117 0.196 0.000 0.999 2 I CA -0.905 60.502 61.300 0.178 0.000 1.129 2 I CB 1.964 40.047 38.000 0.137 0.000 1.288 2 I HN 0.356 nan 8.210 nan 0.000 0.444 3 V N 7.274 127.332 119.914 0.239 0.000 2.513 3 V HA 0.432 4.546 4.120 -0.010 0.000 0.299 3 V C -0.324 175.914 176.094 0.240 0.000 1.035 3 V CA -0.673 61.769 62.300 0.237 0.000 0.889 3 V CB 2.258 34.238 31.823 0.260 0.000 0.988 3 V HN 0.499 nan 8.190 nan 0.000 0.440 4 L N 5.242 126.597 121.223 0.219 0.000 2.316 4 L HA 0.596 4.930 4.340 -0.010 0.000 0.280 4 L C -1.233 175.744 176.870 0.178 0.000 1.006 4 L CA -0.459 54.479 54.840 0.163 0.000 0.836 4 L CB 1.035 43.147 42.059 0.089 0.000 1.221 4 L HN 0.652 nan 8.230 nan 0.000 0.418 5 F N 5.833 125.768 119.950 -0.024 0.000 2.420 5 F HA 0.632 5.153 4.527 -0.011 0.000 0.342 5 F C -0.914 174.770 175.800 -0.194 0.000 1.113 5 F CA -0.547 57.336 58.000 -0.195 0.000 1.059 5 F CB 1.465 40.324 39.000 -0.235 0.000 1.128 5 F HN 0.071 nan 8.300 nan 0.000 0.475 6 V N 5.749 125.099 119.914 -0.940 0.000 2.448 6 V HA 0.324 4.438 4.120 -0.010 0.000 0.295 6 V C -1.048 174.394 176.094 -1.086 0.000 1.025 6 V CA -0.763 61.101 62.300 -0.727 0.000 0.859 6 V CB 1.539 33.174 31.823 -0.313 0.000 0.988 6 V HN 0.697 nan 8.190 nan 0.000 0.431 7 D N 4.329 124.269 120.400 -0.766 0.000 2.505 7 D HA 0.362 4.995 4.640 -0.010 0.000 0.250 7 D C -0.835 175.344 176.300 -0.202 0.000 1.164 7 D CA -0.422 53.206 54.000 -0.621 0.000 0.870 7 D CB 1.227 41.785 40.800 -0.403 0.000 1.160 7 D HN 0.176 nan 8.370 nan 0.000 0.549 8 F N 1.938 121.691 119.950 -0.328 0.000 2.538 8 F HA 0.158 4.678 4.527 -0.013 0.000 0.371 8 F C 1.271 177.007 175.800 -0.106 0.000 1.087 8 F CA -0.752 57.101 58.000 -0.245 0.000 1.250 8 F CB 0.065 38.808 39.000 -0.428 0.000 1.110 8 F HN 0.127 nan 8.300 nan 0.000 0.570 9 D N 3.342 123.808 120.400 0.110 0.000 2.425 9 D HA -0.039 4.595 4.640 -0.010 0.000 0.247 9 D C 0.642 176.916 176.300 -0.044 0.000 1.147 9 D CA 0.105 54.180 54.000 0.126 0.000 0.879 9 D CB 0.069 40.990 40.800 0.202 0.000 1.179 9 D HN 0.693 nan 8.370 nan 0.000 0.456 10 Y N 0.101 120.471 120.300 0.118 0.000 2.935 10 Y HA -0.373 4.172 4.550 -0.009 0.000 0.218 10 Y C 0.892 176.808 175.900 0.027 0.000 1.121 10 Y CA -0.351 57.742 58.100 -0.011 0.000 1.022 10 Y CB -2.431 35.974 38.460 -0.091 0.000 1.179 10 Y HN 0.280 nan 8.280 nan 0.000 0.541 11 F N 1.091 120.927 119.950 -0.189 0.000 2.064 11 F HA -0.413 4.109 4.527 -0.009 0.000 0.292 11 F C 2.221 177.944 175.800 -0.129 0.000 1.107 11 F CA 2.409 60.326 58.000 -0.140 0.000 1.243 11 F CB -0.933 38.077 39.000 0.018 0.000 0.949 11 F HN 0.380 nan 8.300 nan 0.000 0.506 12 Y N -0.147 119.823 120.300 -0.550 0.000 2.145 12 Y HA -0.105 4.439 4.550 -0.011 0.000 0.286 12 Y C 2.646 178.135 175.900 -0.685 0.000 1.145 12 Y CA 0.764 58.209 58.100 -1.091 0.000 1.148 12 Y CB -1.909 36.005 38.460 -0.910 0.000 0.981 12 Y HN 0.166 nan 8.280 nan 0.000 0.507 13 A N -0.215 122.531 122.820 -0.124 0.000 1.898 13 A HA -0.231 4.083 4.320 -0.010 0.000 0.216 13 A C 2.311 179.923 177.584 0.048 0.000 1.181 13 A CA 1.665 53.722 52.037 0.033 0.000 0.620 13 A CB -0.840 18.277 19.000 0.195 0.000 0.819 13 A HN 0.505 nan 8.150 nan 0.000 0.442 14 Q N -0.304 119.432 119.800 -0.107 0.000 2.084 14 Q HA -0.135 4.199 4.340 -0.010 0.000 0.202 14 Q C 2.019 177.906 176.000 -0.189 0.000 0.978 14 Q CA 1.891 57.531 55.803 -0.272 0.000 0.844 14 Q CB -0.203 28.076 28.738 -0.765 0.000 0.898 14 Q HN 0.441 nan 8.270 nan 0.000 0.426 15 V N 1.429 121.156 119.914 -0.312 0.000 2.392 15 V HA -0.236 3.878 4.120 -0.010 0.000 0.249 15 V C 2.147 178.211 176.094 -0.050 0.000 1.059 15 V CA 1.793 63.964 62.300 -0.214 0.000 1.051 15 V CB -0.497 31.149 31.823 -0.295 0.000 0.658 15 V HN 0.358 nan 8.190 nan 0.000 0.455 16 E N -0.047 120.141 120.200 -0.020 0.000 2.150 16 E HA -0.203 4.141 4.350 -0.010 0.000 0.193 16 E C 2.190 178.811 176.600 0.035 0.000 0.985 16 E CA 1.013 57.442 56.400 0.050 0.000 0.814 16 E CB -0.117 29.624 29.700 0.068 0.000 0.752 16 E HN 0.707 nan 8.360 nan 0.000 0.466 17 E N 0.347 120.567 120.200 0.034 0.000 2.051 17 E HA -0.119 4.225 4.350 -0.010 0.000 0.192 17 E C 2.212 178.829 176.600 0.029 0.000 0.991 17 E CA 1.049 57.479 56.400 0.050 0.000 0.799 17 E CB 0.046 29.804 29.700 0.097 0.000 0.748 17 E HN 0.010 nan 8.360 nan 0.000 0.449 18 V N 1.086 121.004 119.914 0.007 0.000 2.490 18 V HA -0.226 3.888 4.120 -0.010 0.000 0.250 18 V C 2.054 178.153 176.094 0.008 0.000 1.061 18 V CA 1.242 63.542 62.300 0.001 0.000 1.064 18 V CB -0.240 31.572 31.823 -0.017 0.000 0.670 18 V HN 0.200 nan 8.190 nan 0.000 0.461 19 L N -0.088 121.143 121.223 0.013 0.000 2.418 19 L HA 0.169 4.503 4.340 -0.010 0.000 0.218 19 L C 0.970 177.852 176.870 0.019 0.000 1.125 19 L CA 1.110 55.960 54.840 0.016 0.000 0.835 19 L CB -0.292 41.779 42.059 0.021 0.000 0.953 19 L HN 0.390 nan 8.230 nan 0.000 0.454 20 N N -1.170 117.544 118.700 0.024 0.000 2.707 20 N HA 0.220 4.954 4.740 -0.010 0.000 0.249 20 N C -2.270 173.257 175.510 0.027 0.000 1.299 20 N CA -1.595 51.469 53.050 0.025 0.000 0.769 20 N CB 1.165 39.670 38.487 0.029 0.000 1.236 20 N HN -0.212 nan 8.380 nan 0.000 0.524 21 P HA -0.104 nan 4.420 nan 0.000 0.223 21 P C 1.142 178.458 177.300 0.027 0.000 1.144 21 P CA 1.015 64.130 63.100 0.026 0.000 0.783 21 P CB 0.220 31.932 31.700 0.021 0.000 0.771 22 S N -1.182 114.532 115.700 0.024 0.000 2.507 22 S HA -0.067 4.397 4.470 -0.010 0.000 0.235 22 S C 1.730 176.345 174.600 0.025 0.000 0.988 22 S CA 0.689 58.903 58.200 0.023 0.000 0.944 22 S CB -1.429 61.783 63.200 0.020 0.000 0.762 22 S HN 0.130 nan 8.310 nan 0.000 0.526 23 L N 0.174 121.414 121.223 0.029 0.000 2.376 23 L HA 0.126 4.460 4.340 -0.010 0.000 0.219 23 L C 1.100 177.990 176.870 0.034 0.000 1.133 23 L CA 0.455 55.313 54.840 0.029 0.000 0.816 23 L CB -0.406 41.673 42.059 0.034 0.000 0.933 23 L HN 0.195 nan 8.230 nan 0.000 0.449 24 K N 0.317 120.741 120.400 0.040 0.000 2.491 24 K HA 0.086 4.400 4.320 -0.010 0.000 0.279 24 K C 1.124 177.744 176.600 0.033 0.000 1.026 24 K CA 0.864 57.179 56.287 0.046 0.000 1.070 24 K CB 0.263 32.790 32.500 0.045 0.000 0.887 24 K HN 0.264 nan 8.250 nan 0.000 0.481 25 G N 2.794 111.613 108.800 0.030 0.000 2.268 25 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.240 25 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.240 25 G C -0.233 174.679 174.900 0.019 0.000 1.010 25 G CA -0.083 45.031 45.100 0.022 0.000 0.618 25 G HN 0.529 nan 8.290 nan 0.000 0.516 26 K N 2.137 122.546 120.400 0.015 0.000 2.144 26 K HA 0.472 4.786 4.320 -0.010 0.000 0.270 26 K C -2.481 174.111 176.600 -0.013 0.000 1.005 26 K CA -1.730 54.562 56.287 0.007 0.000 0.932 26 K CB 1.513 34.015 32.500 0.004 0.000 1.021 26 K HN 0.071 nan 8.250 nan 0.000 0.462 27 P HA 0.028 nan 4.420 nan 0.000 0.271 27 P C -0.726 176.509 177.300 -0.108 0.000 1.233 27 P CA -0.103 62.971 63.100 -0.043 0.000 0.764 27 P CB 0.632 32.332 31.700 0.000 0.000 0.825 28 V N 5.326 125.168 119.914 -0.121 0.000 2.448 28 V HA 0.291 4.405 4.120 -0.010 0.000 0.295 28 V C 0.145 176.136 176.094 -0.171 0.000 1.025 28 V CA -0.673 61.547 62.300 -0.134 0.000 0.859 28 V CB 2.356 34.154 31.823 -0.042 0.000 0.988 28 V HN 0.239 nan 8.190 nan 0.000 0.431 29 V N 5.649 125.405 119.914 -0.263 0.000 2.376 29 V HA 0.414 4.528 4.120 -0.010 0.000 0.287 29 V C -0.184 175.853 176.094 -0.095 0.000 1.015 29 V CA -0.681 61.480 62.300 -0.232 0.000 0.834 29 V CB 1.792 33.332 31.823 -0.471 0.000 1.001 29 V HN 0.575 nan 8.190 nan 0.000 0.428 30 V N 4.346 124.249 119.914 -0.018 0.000 2.406 30 V HA 0.365 4.479 4.120 -0.010 0.000 0.272 30 V C 0.156 176.269 176.094 0.033 0.000 1.043 30 V CA -0.134 62.200 62.300 0.057 0.000 0.915 30 V CB 1.096 32.981 31.823 0.104 0.000 0.988 30 V HN 1.024 nan 8.190 nan 0.000 0.466 31 C N 4.328 123.621 119.300 -0.012 0.000 2.562 31 C HA 0.700 5.154 4.460 -0.010 0.000 0.332 31 C C 0.135 174.995 174.990 -0.218 0.000 1.201 31 C CA -0.903 57.983 59.018 -0.220 0.000 1.803 31 C CB 1.655 29.012 27.740 -0.640 0.000 2.328 31 C HN 0.565 nan 8.230 nan 0.000 0.500 32 V N 2.297 122.069 119.914 -0.236 0.000 2.275 32 V HA 0.300 4.414 4.120 -0.010 0.000 0.272 32 V C -0.727 175.263 176.094 -0.173 0.000 1.028 32 V CA -0.023 62.218 62.300 -0.098 0.000 0.810 32 V CB -0.287 31.522 31.823 -0.023 0.000 1.043 32 V HN 0.674 nan 8.190 nan 0.000 0.453 33 F N 3.045 123.003 119.950 0.012 0.000 2.424 33 F HA 0.241 4.762 4.527 -0.010 0.000 0.356 33 F C 1.727 177.507 175.800 -0.033 0.000 1.110 33 F CA -0.025 57.960 58.000 -0.024 0.000 1.161 33 F CB 1.669 40.662 39.000 -0.013 0.000 1.115 33 F HN 0.573 nan 8.300 nan 0.000 0.507 34 S N 1.382 117.130 115.700 0.080 0.000 2.446 34 S HA 0.231 4.695 4.470 -0.010 0.000 0.225 34 S C 1.606 176.228 174.600 0.037 0.000 1.016 34 S CA 0.408 58.625 58.200 0.029 0.000 0.943 34 S CB -0.075 63.101 63.200 -0.041 0.000 0.786 34 S HN 1.225 nan 8.310 nan 0.000 0.508 35 G N 1.322 110.143 108.800 0.034 0.000 2.134 35 G HA2 -0.193 3.760 3.960 -0.010 0.000 0.209 35 G HA3 -0.193 3.760 3.960 -0.010 0.000 0.209 35 G C 0.778 175.697 174.900 0.032 0.000 0.993 35 G CA 0.149 45.272 45.100 0.038 0.000 0.669 35 G HN 0.474 nan 8.290 nan 0.000 0.519 36 R N -0.936 119.558 120.500 -0.010 0.000 2.237 36 R HA 0.472 4.806 4.340 -0.010 0.000 0.195 36 R C 0.700 177.122 176.300 0.204 0.000 0.956 36 R CA 1.340 57.468 56.100 0.046 0.000 1.029 36 R CB 0.363 30.669 30.300 0.009 0.000 0.972 36 R HN 0.909 nan 8.270 nan 0.000 0.493 37 F N -2.279 117.694 119.950 0.039 0.000 2.829 37 F HA 0.246 4.768 4.527 -0.010 0.000 0.319 37 F C -1.176 174.647 175.800 0.039 0.000 1.153 37 F CA -1.525 56.493 58.000 0.029 0.000 0.912 37 F CB 0.789 39.801 39.000 0.020 0.000 1.292 37 F HN -0.312 nan 8.300 nan 0.000 0.447 38 E N 1.662 122.074 120.200 0.354 0.000 2.606 38 E HA 0.048 4.392 4.350 -0.010 0.000 0.248 38 E C -0.594 176.134 176.600 0.213 0.000 1.005 38 E CA 1.165 57.689 56.400 0.206 0.000 0.946 38 E CB -0.114 29.674 29.700 0.147 0.000 0.928 38 E HN 0.657 nan 8.360 nan 0.000 0.494 39 D N 2.248 122.715 120.400 0.111 0.000 2.800 39 D HA -0.163 4.471 4.640 -0.010 0.000 0.232 39 D C -0.606 175.633 176.300 -0.101 0.000 1.137 39 D CA 1.301 55.375 54.000 0.124 0.000 0.718 39 D CB -1.506 39.359 40.800 0.107 0.000 1.084 39 D HN 0.432 nan 8.370 nan 0.000 0.432 40 S N -0.866 114.605 115.700 -0.381 0.000 2.565 40 S HA 0.719 5.183 4.470 -0.010 0.000 0.274 40 S C 0.774 175.185 174.600 -0.314 0.000 1.309 40 S CA 0.399 58.119 58.200 -0.801 0.000 1.043 40 S CB 2.562 65.039 63.200 -1.206 0.000 0.939 40 S HN 0.944 nan 8.310 nan 0.000 0.504 41 G N 0.385 109.019 108.800 -0.277 0.000 2.361 41 G HA2 0.540 4.494 3.960 -0.010 0.000 0.331 41 G HA3 0.540 4.494 3.960 -0.010 0.000 0.331 41 G C -0.979 173.819 174.900 -0.171 0.000 1.324 41 G CA -0.429 44.557 45.100 -0.189 0.000 0.984 41 G HN 1.539 nan 8.290 nan 0.000 0.586 42 A N -1.154 121.574 122.820 -0.154 0.000 2.430 42 A HA 0.878 5.192 4.320 -0.010 0.000 0.300 42 A C -0.262 177.252 177.584 -0.117 0.000 1.124 42 A CA -0.469 51.504 52.037 -0.107 0.000 0.766 42 A CB 1.897 20.863 19.000 -0.057 0.000 1.328 42 A HN 1.800 nan 8.150 nan 0.000 0.424 43 V N 1.932 121.807 119.914 -0.066 0.000 2.455 43 V HA 0.355 4.469 4.120 -0.010 0.000 0.273 43 V C 1.360 177.441 176.094 -0.023 0.000 1.045 43 V CA 0.718 62.992 62.300 -0.043 0.000 0.976 43 V CB 0.508 32.323 31.823 -0.013 0.000 0.993 43 V HN 1.146 nan 8.190 nan 0.000 0.475 44 A N 4.512 127.335 122.820 0.005 0.000 1.855 44 A HA 0.184 4.498 4.320 -0.010 0.000 0.213 44 A C 1.149 178.733 177.584 0.001 0.000 1.195 44 A CA 1.531 53.603 52.037 0.059 0.000 0.610 44 A CB 0.134 19.254 19.000 0.199 0.000 0.837 44 A HN 0.731 nan 8.150 nan 0.000 0.444 45 T N -3.241 111.309 114.554 -0.008 0.000 2.786 45 T HA 0.572 4.916 4.350 -0.010 0.000 0.316 45 T C -1.695 172.965 174.700 -0.066 0.000 1.503 45 T CA 0.139 62.195 62.100 -0.073 0.000 1.019 45 T CB 1.397 70.169 68.868 -0.160 0.000 1.415 45 T HN 1.199 nan 8.240 nan 0.000 0.496 46 A N 2.365 125.123 122.820 -0.104 0.000 2.556 46 A HA 0.808 5.122 4.320 -0.010 0.000 0.294 46 A C -0.359 177.106 177.584 -0.198 0.000 1.091 46 A CA -0.873 51.088 52.037 -0.126 0.000 0.704 46 A CB 1.367 20.288 19.000 -0.131 0.000 1.300 46 A HN 0.985 nan 8.150 nan 0.000 0.406 47 N N -0.286 118.275 118.700 -0.233 0.000 2.322 47 N HA 0.201 4.935 4.740 -0.010 0.000 0.270 47 N C 0.453 175.594 175.510 -0.614 0.000 1.286 47 N CA 0.020 52.742 53.050 -0.547 0.000 0.948 47 N CB -0.290 37.860 38.487 -0.561 0.000 1.164 47 N HN 0.575 nan 8.380 nan 0.000 0.551 48 Y N -0.666 119.312 120.300 -0.537 0.000 2.181 48 Y HA -0.124 4.420 4.550 -0.011 0.000 0.288 48 Y C 2.194 177.962 175.900 -0.220 0.000 1.146 48 Y CA 1.573 59.483 58.100 -0.316 0.000 1.164 48 Y CB -0.150 38.127 38.460 -0.306 0.000 0.982 48 Y HN 0.463 nan 8.280 nan 0.000 0.515 49 E N 0.035 120.185 120.200 -0.083 0.000 2.097 49 E HA -0.251 4.093 4.350 -0.010 0.000 0.196 49 E C 2.395 179.010 176.600 0.026 0.000 1.000 49 E CA 1.319 57.706 56.400 -0.021 0.000 0.804 49 E CB -0.730 28.974 29.700 0.006 0.000 0.740 49 E HN 0.486 nan 8.360 nan 0.000 0.454 50 A N 1.308 124.107 122.820 -0.034 0.000 1.897 50 A HA -0.118 4.196 4.320 -0.010 0.000 0.215 50 A C 2.167 179.748 177.584 -0.005 0.000 1.181 50 A CA 1.056 53.103 52.037 0.016 0.000 0.620 50 A CB -0.308 18.648 19.000 -0.075 0.000 0.821 50 A HN 0.075 nan 8.150 nan 0.000 0.443 51 R N -0.103 120.318 120.500 -0.130 0.000 2.120 51 R HA -0.083 4.251 4.340 -0.010 0.000 0.234 51 R C 1.974 178.199 176.300 -0.124 0.000 1.123 51 R CA 1.264 57.281 56.100 -0.139 0.000 0.975 51 R CB -0.324 29.824 30.300 -0.253 0.000 0.866 51 R HN 0.492 nan 8.270 nan 0.000 0.446 52 K N -0.149 120.132 120.400 -0.199 0.000 2.173 52 K HA -0.158 4.156 4.320 -0.010 0.000 0.207 52 K C 1.129 177.440 176.600 -0.482 0.000 1.046 52 K CA 1.417 57.469 56.287 -0.391 0.000 0.929 52 K CB -0.068 32.019 32.500 -0.687 0.000 0.720 52 K HN 0.126 nan 8.250 nan 0.000 0.453 53 F N -1.045 118.894 119.950 -0.018 0.000 2.664 53 F HA 0.218 4.739 4.527 -0.010 0.000 0.303 53 F C 1.330 177.125 175.800 -0.007 0.000 1.092 53 F CA 0.311 58.306 58.000 -0.009 0.000 1.305 53 F CB 1.103 40.100 39.000 -0.004 0.000 1.054 53 F HN 0.134 nan 8.300 nan 0.000 0.565 54 G N -0.096 108.761 108.800 0.096 0.000 2.184 54 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.206 54 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.206 54 G C -0.133 174.795 174.900 0.048 0.000 0.995 54 G CA -0.164 44.973 45.100 0.061 0.000 0.651 54 G HN 0.063 nan 8.290 nan 0.000 0.511 55 V N 2.662 122.610 119.914 0.057 0.000 2.408 55 V HA 0.589 4.703 4.120 -0.010 0.000 0.267 55 V C 0.527 176.609 176.094 -0.019 0.000 1.047 55 V CA 0.784 63.105 62.300 0.035 0.000 0.937 55 V CB 0.823 32.677 31.823 0.051 0.000 0.999 55 V HN 0.689 nan 8.190 nan 0.000 0.472 56 K N 3.785 124.172 120.400 -0.021 0.000 2.522 56 K HA 0.872 5.186 4.320 -0.010 0.000 0.275 56 K C -0.532 176.045 176.600 -0.038 0.000 1.006 56 K CA -0.957 55.300 56.287 -0.050 0.000 0.890 56 K CB 1.864 34.335 32.500 -0.050 0.000 1.475 56 K HN 0.523 nan 8.250 nan 0.000 0.441 57 A N 0.241 123.030 122.820 -0.051 0.000 2.587 57 A HA 0.382 4.696 4.320 -0.010 0.000 0.235 57 A C 1.280 178.848 177.584 -0.026 0.000 1.044 57 A CA 1.389 53.401 52.037 -0.041 0.000 0.754 57 A CB -1.262 17.706 19.000 -0.053 0.000 0.968 57 A HN 1.455 nan 8.150 nan 0.000 0.509 58 G N 1.200 109.988 108.800 -0.020 0.000 2.279 58 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.223 58 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.223 58 G C 0.468 175.361 174.900 -0.011 0.000 1.015 58 G CA 0.201 45.293 45.100 -0.014 0.000 0.621 58 G HN 1.971 nan 8.290 nan 0.000 0.506 59 I N 0.371 120.936 120.570 -0.008 0.000 2.662 59 I HA 0.675 4.839 4.170 -0.010 0.000 0.291 59 I C -2.274 173.840 176.117 -0.006 0.000 1.046 59 I CA -2.323 58.977 61.300 0.001 0.000 1.361 59 I CB 1.055 39.062 38.000 0.012 0.000 1.429 59 I HN -0.064 nan 8.210 nan 0.000 0.558 60 P HA 0.237 nan 4.420 nan 0.000 0.271 60 P C 0.656 177.945 177.300 -0.018 0.000 1.218 60 P CA -0.128 62.962 63.100 -0.017 0.000 0.780 60 P CB 0.775 32.482 31.700 0.012 0.000 0.901 61 I N 1.648 122.181 120.570 -0.062 0.000 2.208 61 I HA -0.254 3.910 4.170 -0.010 0.000 0.245 61 I C 2.103 178.190 176.117 -0.051 0.000 1.097 61 I CA 1.433 62.692 61.300 -0.068 0.000 1.363 61 I CB -0.483 37.422 38.000 -0.159 0.000 1.051 61 I HN 0.169 nan 8.210 nan 0.000 0.413 62 V N 0.650 120.555 119.914 -0.015 0.000 2.332 62 V HA -0.263 3.851 4.120 -0.010 0.000 0.248 62 V C 2.522 178.627 176.094 0.018 0.000 1.055 62 V CA 1.816 64.129 62.300 0.021 0.000 1.038 62 V CB -0.593 31.299 31.823 0.115 0.000 0.651 62 V HN 0.422 nan 8.190 nan 0.000 0.450 63 E N 0.092 120.309 120.200 0.029 0.000 2.107 63 E HA -0.088 4.256 4.350 -0.010 0.000 0.191 63 E C 2.372 178.997 176.600 0.043 0.000 0.982 63 E CA 1.328 57.748 56.400 0.033 0.000 0.809 63 E CB -0.532 29.189 29.700 0.035 0.000 0.756 63 E HN 0.570 nan 8.360 nan 0.000 0.459 64 A N 1.615 124.471 122.820 0.059 0.000 1.940 64 A HA -0.201 4.112 4.320 -0.010 0.000 0.219 64 A C 2.065 179.732 177.584 0.138 0.000 1.176 64 A CA 1.541 53.653 52.037 0.125 0.000 0.631 64 A CB -0.326 18.802 19.000 0.212 0.000 0.814 64 A HN 0.106 nan 8.150 nan 0.000 0.446 65 K N -0.392 120.017 120.400 0.014 0.000 2.217 65 K HA -0.058 4.256 4.320 -0.010 0.000 0.202 65 K C 1.905 178.507 176.600 0.004 0.000 1.051 65 K CA 1.224 57.478 56.287 -0.055 0.000 0.952 65 K CB -0.080 32.294 32.500 -0.209 0.000 0.736 65 K HN 0.425 nan 8.250 nan 0.000 0.453 66 K N 0.475 120.882 120.400 0.011 0.000 2.148 66 K HA -0.038 4.276 4.320 -0.010 0.000 0.204 66 K C 1.919 178.529 176.600 0.017 0.000 1.050 66 K CA 0.966 57.261 56.287 0.012 0.000 0.942 66 K CB 0.068 32.577 32.500 0.015 0.000 0.724 66 K HN 0.118 nan 8.250 nan 0.000 0.446 67 I N 0.277 120.869 120.570 0.036 0.000 2.400 67 I HA -0.107 4.057 4.170 -0.010 0.000 0.248 67 I C 0.786 176.900 176.117 -0.006 0.000 1.109 67 I CA 0.821 62.137 61.300 0.026 0.000 1.425 67 I CB 0.303 38.339 38.000 0.060 0.000 1.094 67 I HN -0.024 nan 8.210 nan 0.000 0.425 68 L N 2.329 123.582 121.223 0.051 0.000 2.488 68 L HA 0.272 4.606 4.340 -0.010 0.000 0.250 68 L C -1.751 175.210 176.870 0.151 0.000 1.280 68 L CA -1.101 53.766 54.840 0.045 0.000 0.929 68 L CB 1.088 43.177 42.059 0.051 0.000 1.200 68 L HN -0.090 nan 8.230 nan 0.000 0.495 69 P HA -0.105 nan 4.420 nan 0.000 0.222 69 P C 0.421 177.806 177.300 0.141 0.000 1.147 69 P CA 1.130 64.283 63.100 0.089 0.000 0.790 69 P CB 0.321 32.036 31.700 0.025 0.000 0.780 70 N N -0.513 118.254 118.700 0.112 0.000 2.235 70 N HA 0.188 4.922 4.740 -0.010 0.000 0.209 70 N C 0.669 176.238 175.510 0.098 0.000 1.122 70 N CA -0.090 53.020 53.050 0.099 0.000 0.845 70 N CB 0.344 38.853 38.487 0.037 0.000 1.004 70 N HN 0.111 nan 8.380 nan 0.000 0.499 71 A N 0.352 123.252 122.820 0.132 0.000 2.313 71 A HA 0.393 4.707 4.320 -0.010 0.000 0.261 71 A C 0.384 177.900 177.584 -0.113 0.000 1.090 71 A CA -0.279 51.721 52.037 -0.062 0.000 0.807 71 A CB 0.576 19.433 19.000 -0.239 0.000 1.055 71 A HN 0.003 nan 8.150 nan 0.000 0.492 72 V N 1.345 121.143 119.914 -0.193 0.000 2.408 72 V HA 0.172 4.286 4.120 -0.010 0.000 0.267 72 V C -0.990 174.931 176.094 -0.289 0.000 1.047 72 V CA 0.204 62.438 62.300 -0.110 0.000 0.937 72 V CB -0.361 31.434 31.823 -0.046 0.000 0.999 72 V HN 0.628 nan 8.190 nan 0.000 0.472 73 Y N 5.737 126.091 120.300 0.089 0.000 2.353 73 Y HA 0.604 5.148 4.550 -0.010 0.000 0.340 73 Y C 0.141 176.147 175.900 0.176 0.000 0.972 73 Y CA -0.397 57.780 58.100 0.129 0.000 1.157 73 Y CB 1.121 39.686 38.460 0.175 0.000 1.157 73 Y HN 0.434 nan 8.280 nan 0.000 0.495 74 L N 6.556 127.916 121.223 0.227 0.000 2.346 74 L HA 0.580 4.914 4.340 -0.010 0.000 0.274 74 L C -2.438 174.613 176.870 0.301 0.000 1.007 74 L CA -2.343 52.637 54.840 0.233 0.000 0.818 74 L CB 2.469 44.615 42.059 0.145 0.000 1.284 74 L HN 0.364 nan 8.230 nan 0.000 0.424 75 P HA 0.131 nan 4.420 nan 0.000 0.278 75 P C -0.603 176.829 177.300 0.219 0.000 1.238 75 P CA -0.549 62.768 63.100 0.362 0.000 0.794 75 P CB 0.989 32.876 31.700 0.311 0.000 0.955 76 M N 3.151 122.864 119.600 0.189 0.000 2.260 76 M HA -0.022 4.452 4.480 -0.010 0.000 0.348 76 M C 0.921 177.227 176.300 0.010 0.000 1.342 76 M CA 1.210 56.608 55.300 0.163 0.000 1.040 76 M CB -0.178 32.496 32.600 0.123 0.000 1.810 76 M HN 0.282 nan 8.290 nan 0.000 0.453 77 R N 2.750 123.113 120.500 -0.228 0.000 2.748 77 R HA 0.111 4.445 4.340 -0.010 0.000 0.283 77 R C 0.650 176.307 176.300 -1.070 0.000 1.507 77 R CA -0.382 55.399 56.100 -0.532 0.000 1.666 77 R CB 0.596 30.627 30.300 -0.449 0.000 1.237 77 R HN 0.516 nan 8.270 nan 0.000 0.633 78 K N 1.651 121.705 120.400 -0.576 0.000 2.074 78 K HA -0.221 4.093 4.320 -0.010 0.000 0.209 78 K C 1.071 177.474 176.600 -0.329 0.000 1.048 78 K CA 2.031 58.061 56.287 -0.428 0.000 0.926 78 K CB 0.353 32.769 32.500 -0.140 0.000 0.713 78 K HN 0.268 nan 8.250 nan 0.000 0.444 79 E N -0.242 119.814 120.200 -0.239 0.000 2.085 79 E HA -0.145 4.199 4.350 -0.010 0.000 0.194 79 E C 2.018 178.517 176.600 -0.167 0.000 0.994 79 E CA 1.396 57.719 56.400 -0.127 0.000 0.801 79 E CB -0.606 29.063 29.700 -0.051 0.000 0.743 79 E HN 0.109 nan 8.360 nan 0.000 0.453 80 V N 0.584 120.302 119.914 -0.326 0.000 2.358 80 V HA -0.251 3.863 4.120 -0.010 0.000 0.246 80 V C 1.866 177.867 176.094 -0.155 0.000 1.047 80 V CA 1.702 63.851 62.300 -0.252 0.000 1.035 80 V CB -0.678 30.957 31.823 -0.314 0.000 0.658 80 V HN 0.227 nan 8.190 nan 0.000 0.452 81 Y N 0.241 120.477 120.300 -0.107 0.000 2.293 81 Y HA -0.183 4.361 4.550 -0.011 0.000 0.291 81 Y C 2.564 178.576 175.900 0.188 0.000 1.137 81 Y CA 1.114 59.157 58.100 -0.095 0.000 1.202 81 Y CB -1.122 37.177 38.460 -0.269 0.000 0.990 81 Y HN 0.273 nan 8.280 nan 0.000 0.537 82 Q N 0.759 120.679 119.800 0.201 0.000 2.084 82 Q HA -0.178 4.156 4.340 -0.010 0.000 0.202 82 Q C 1.992 178.095 176.000 0.170 0.000 0.978 82 Q CA 1.808 57.735 55.803 0.207 0.000 0.844 82 Q CB -0.290 28.511 28.738 0.104 0.000 0.898 82 Q HN 0.575 nan 8.270 nan 0.000 0.426 83 Q N -1.008 118.854 119.800 0.104 0.000 2.079 83 Q HA -0.093 4.241 4.340 -0.010 0.000 0.200 83 Q C 2.096 178.170 176.000 0.123 0.000 0.974 83 Q CA 1.646 57.499 55.803 0.084 0.000 0.840 83 Q CB 0.035 28.796 28.738 0.038 0.000 0.898 83 Q HN 0.271 nan 8.270 nan 0.000 0.430 84 V N 0.378 120.392 119.914 0.166 0.000 2.343 84 V HA -0.263 3.851 4.120 -0.010 0.000 0.247 84 V C 2.347 178.605 176.094 0.274 0.000 1.051 84 V CA 1.897 64.315 62.300 0.197 0.000 1.036 84 V CB -0.621 31.329 31.823 0.213 0.000 0.654 84 V HN 0.366 nan 8.190 nan 0.000 0.451 85 S N -0.146 115.814 115.700 0.433 0.000 2.356 85 S HA -0.217 4.247 4.470 -0.010 0.000 0.223 85 S C 2.221 176.938 174.600 0.195 0.000 1.032 85 S CA 2.112 60.515 58.200 0.338 0.000 1.005 85 S CB -0.344 63.085 63.200 0.383 0.000 0.867 85 S HN 0.609 nan 8.310 nan 0.000 0.449 86 S N 1.338 117.134 115.700 0.160 0.000 2.400 86 S HA -0.036 4.428 4.470 -0.010 0.000 0.232 86 S C 1.941 176.587 174.600 0.077 0.000 1.025 86 S CA 1.027 59.289 58.200 0.103 0.000 0.993 86 S CB -0.303 62.943 63.200 0.078 0.000 0.808 86 S HN 0.546 nan 8.310 nan 0.000 0.478 87 R N 0.476 121.018 120.500 0.070 0.000 2.090 87 R HA 0.122 4.456 4.340 -0.010 0.000 0.228 87 R C 2.091 178.406 176.300 0.024 0.000 1.110 87 R CA 1.023 57.148 56.100 0.041 0.000 0.973 87 R CB -0.424 29.895 30.300 0.032 0.000 0.869 87 R HN 0.413 nan 8.270 nan 0.000 0.440 88 I N 0.605 121.175 120.570 0.000 0.000 2.315 88 I HA -0.230 3.934 4.170 -0.010 0.000 0.248 88 I C 2.212 178.361 176.117 0.053 0.000 1.117 88 I CA 0.886 62.152 61.300 -0.057 0.000 1.404 88 I CB -0.152 37.646 38.000 -0.336 0.000 1.071 88 I HN 0.092 nan 8.210 nan 0.000 0.419 89 M N 0.250 119.916 119.600 0.109 0.000 2.159 89 M HA -0.151 4.323 4.480 -0.010 0.000 0.263 89 M C 1.921 178.269 176.300 0.080 0.000 1.063 89 M CA 1.530 56.897 55.300 0.111 0.000 1.110 89 M CB -1.551 31.107 32.600 0.096 0.000 1.374 89 M HN 0.250 nan 8.290 nan 0.000 0.411 90 N N 0.866 119.603 118.700 0.062 0.000 2.223 90 N HA -0.069 4.665 4.740 -0.010 0.000 0.185 90 N C 1.874 177.417 175.510 0.054 0.000 1.016 90 N CA 1.058 54.137 53.050 0.049 0.000 0.863 90 N CB -0.387 38.121 38.487 0.034 0.000 0.983 90 N HN 0.403 nan 8.380 nan 0.000 0.429 91 L N 0.299 121.560 121.223 0.064 0.000 2.141 91 L HA -0.046 4.288 4.340 -0.010 0.000 0.209 91 L C 2.021 179.003 176.870 0.186 0.000 1.094 91 L CA 0.624 55.521 54.840 0.095 0.000 0.763 91 L CB -0.347 41.763 42.059 0.084 0.000 0.908 91 L HN 0.106 nan 8.230 nan 0.000 0.437 92 L N -0.620 120.703 121.223 0.168 0.000 2.291 92 L HA -0.106 4.228 4.340 -0.010 0.000 0.214 92 L C 2.599 179.598 176.870 0.214 0.000 1.120 92 L CA 0.758 55.734 54.840 0.226 0.000 0.799 92 L CB -0.439 41.694 42.059 0.123 0.000 0.925 92 L HN 0.198 nan 8.230 nan 0.000 0.446 93 R N -0.089 120.484 120.500 0.122 0.000 2.241 93 R HA -0.116 4.218 4.340 -0.010 0.000 0.224 93 R C 1.791 178.113 176.300 0.037 0.000 1.101 93 R CA 0.614 56.761 56.100 0.079 0.000 0.995 93 R CB -0.134 30.195 30.300 0.048 0.000 0.870 93 R HN 0.316 nan 8.270 nan 0.000 0.463 94 E N -0.130 120.061 120.200 -0.015 0.000 2.274 94 E HA -0.131 4.213 4.350 -0.010 0.000 0.194 94 E C 1.023 177.437 176.600 -0.312 0.000 0.996 94 E CA 1.102 57.378 56.400 -0.207 0.000 0.840 94 E CB 0.017 29.494 29.700 -0.373 0.000 0.772 94 E HN 0.506 nan 8.360 nan 0.000 0.491 95 Y N -0.609 119.702 120.300 0.018 0.000 2.478 95 Y HA 0.248 4.803 4.550 0.008 0.000 0.261 95 Y C 0.786 176.704 175.900 0.030 0.000 1.127 95 Y CA 0.004 58.117 58.100 0.022 0.000 1.288 95 Y CB 0.944 39.415 38.460 0.020 0.000 1.084 95 Y HN -0.233 nan 8.280 nan 0.000 0.530 96 S N -0.796 114.988 115.700 0.140 0.000 2.579 96 S HA 0.199 4.663 4.470 -0.010 0.000 0.290 96 S C -0.345 174.300 174.600 0.075 0.000 1.123 96 S CA -0.710 57.551 58.200 0.101 0.000 0.894 96 S CB 0.635 63.907 63.200 0.121 0.000 1.095 96 S HN 0.214 nan 8.310 nan 0.000 0.450 97 E N 2.194 122.426 120.200 0.055 0.000 2.358 97 E HA 0.134 4.478 4.350 -0.010 0.000 0.195 97 E C -0.157 176.475 176.600 0.053 0.000 1.010 97 E CA 0.624 57.051 56.400 0.045 0.000 0.856 97 E CB 0.008 29.727 29.700 0.032 0.000 0.795 97 E HN 0.403 nan 8.360 nan 0.000 0.504 98 K N 1.272 121.709 120.400 0.063 0.000 2.257 98 K HA 0.411 4.725 4.320 -0.010 0.000 0.270 98 K C -0.841 175.813 176.600 0.090 0.000 1.098 98 K CA -0.143 56.184 56.287 0.068 0.000 0.943 98 K CB 0.868 33.407 32.500 0.064 0.000 1.316 98 K HN 0.067 nan 8.250 nan 0.000 0.447 99 I N 1.277 121.901 120.570 0.090 0.000 2.569 99 I HA 0.225 4.389 4.170 -0.010 0.000 0.290 99 I C -1.391 174.795 176.117 0.114 0.000 1.088 99 I CA -0.589 60.777 61.300 0.110 0.000 1.047 99 I CB 1.789 39.847 38.000 0.097 0.000 1.237 99 I HN 0.536 nan 8.210 nan 0.000 0.421 100 E N 8.155 128.453 120.200 0.163 0.000 2.102 100 E HA 0.411 4.755 4.350 -0.010 0.000 0.263 100 E C -1.281 175.433 176.600 0.190 0.000 0.894 100 E CA -0.640 55.864 56.400 0.173 0.000 0.746 100 E CB 1.165 30.984 29.700 0.200 0.000 1.129 100 E HN 0.589 nan 8.360 nan 0.000 0.416 101 I N 4.824 125.464 120.570 0.116 0.000 2.281 101 I HA 0.159 4.323 4.170 -0.010 0.000 0.293 101 I C 1.020 177.188 176.117 0.085 0.000 1.085 101 I CA -0.101 61.240 61.300 0.068 0.000 1.257 101 I CB 1.233 39.259 38.000 0.044 0.000 1.430 101 I HN 0.667 nan 8.210 nan 0.000 0.489 102 A N 4.749 127.635 122.820 0.110 0.000 2.021 102 A HA 0.108 4.422 4.320 -0.010 0.000 0.216 102 A C 1.027 178.647 177.584 0.059 0.000 1.163 102 A CA 1.129 53.246 52.037 0.135 0.000 0.676 102 A CB 0.006 19.175 19.000 0.281 0.000 0.818 102 A HN 0.716 nan 8.150 nan 0.000 0.453 103 S N -2.848 112.848 115.700 -0.008 0.000 2.683 103 S HA 0.372 4.836 4.470 -0.010 0.000 0.269 103 S C 0.564 175.126 174.600 -0.064 0.000 1.165 103 S CA 0.101 58.294 58.200 -0.011 0.000 0.840 103 S CB -0.151 63.041 63.200 -0.014 0.000 1.169 103 S HN 0.362 nan 8.310 nan 0.000 0.490 104 I N 1.084 121.656 120.570 0.003 0.000 2.454 104 I HA -0.082 4.082 4.170 -0.010 0.000 0.254 104 I C 0.746 176.730 176.117 -0.221 0.000 1.156 104 I CA 2.203 63.530 61.300 0.046 0.000 1.433 104 I CB -0.146 38.024 38.000 0.283 0.000 1.082 104 I HN 0.803 nan 8.210 nan 0.000 0.432 105 D N -0.417 119.731 120.400 -0.420 0.000 2.599 105 D HA 0.161 4.795 4.640 -0.010 0.000 0.249 105 D C -0.265 175.266 176.300 -1.281 0.000 1.313 105 D CA -0.191 53.161 54.000 -1.080 0.000 0.815 105 D CB 0.072 40.498 40.800 -0.623 0.000 1.077 105 D HN 0.340 nan 8.370 nan 0.000 0.492 106 E N -0.093 119.609 120.200 -0.830 0.000 2.308 106 E HA 0.710 5.054 4.350 -0.010 0.000 0.275 106 E C -1.481 174.841 176.600 -0.463 0.000 0.890 106 E CA -1.107 54.885 56.400 -0.680 0.000 0.754 106 E CB 2.503 32.049 29.700 -0.257 0.000 1.207 106 E HN 0.213 nan 8.360 nan 0.000 0.426 107 A N 2.395 124.889 122.820 -0.542 0.000 2.547 107 A HA 0.640 4.954 4.320 -0.010 0.000 0.297 107 A C -1.982 175.478 177.584 -0.208 0.000 1.056 107 A CA -0.594 51.308 52.037 -0.225 0.000 0.688 107 A CB 0.812 19.726 19.000 -0.143 0.000 1.282 107 A HN 0.542 nan 8.150 nan 0.000 0.400 108 Y N 0.693 121.077 120.300 0.140 0.000 2.387 108 Y HA 0.663 5.206 4.550 -0.012 0.000 0.336 108 Y C -0.315 175.655 175.900 0.118 0.000 1.067 108 Y CA -0.683 57.539 58.100 0.203 0.000 1.114 108 Y CB 1.884 40.470 38.460 0.209 0.000 1.208 108 Y HN 0.507 nan 8.280 nan 0.000 0.458 109 L N 3.206 124.587 121.223 0.263 0.000 2.356 109 L HA 0.301 4.635 4.340 -0.010 0.000 0.277 109 L C -0.613 176.367 176.870 0.183 0.000 0.996 109 L CA -0.591 54.359 54.840 0.183 0.000 0.822 109 L CB 1.501 43.637 42.059 0.129 0.000 1.256 109 L HN 0.564 nan 8.230 nan 0.000 0.413 110 D N 4.081 124.571 120.400 0.150 0.000 2.365 110 D HA 0.202 4.836 4.640 -0.010 0.000 0.237 110 D C 0.505 176.873 176.300 0.113 0.000 1.190 110 D CA -0.122 53.955 54.000 0.128 0.000 0.867 110 D CB 0.811 41.669 40.800 0.096 0.000 1.050 110 D HN 0.529 nan 8.370 nan 0.000 0.491 111 I N 0.703 121.343 120.570 0.118 0.000 3.856 111 I HA 0.165 4.329 4.170 -0.010 0.000 0.333 111 I C 1.178 177.346 176.117 0.084 0.000 1.525 111 I CA -0.589 60.774 61.300 0.105 0.000 1.173 111 I CB 0.364 38.433 38.000 0.114 0.000 1.175 111 I HN -0.036 nan 8.210 nan 0.000 0.424 112 S N 1.596 117.340 115.700 0.072 0.000 2.383 112 S HA -0.158 4.306 4.470 -0.010 0.000 0.229 112 S C 1.231 175.852 174.600 0.035 0.000 1.030 112 S CA 1.795 60.023 58.200 0.047 0.000 1.002 112 S CB -0.272 62.952 63.200 0.039 0.000 0.829 112 S HN 0.591 nan 8.310 nan 0.000 0.467 113 D N 0.339 120.763 120.400 0.041 0.000 2.340 113 D HA 0.083 4.717 4.640 -0.010 0.000 0.220 113 D C 1.345 177.668 176.300 0.039 0.000 1.039 113 D CA 0.422 54.442 54.000 0.034 0.000 0.866 113 D CB 0.182 41.001 40.800 0.032 0.000 0.913 113 D HN 0.280 nan 8.370 nan 0.000 0.523 114 K N 0.025 120.457 120.400 0.052 0.000 2.399 114 K HA 0.148 4.461 4.320 -0.010 0.000 0.196 114 K C 0.853 177.488 176.600 0.058 0.000 1.103 114 K CA 0.260 56.583 56.287 0.061 0.000 0.986 114 K CB 1.580 34.132 32.500 0.087 0.000 0.952 114 K HN 0.094 nan 8.250 nan 0.000 0.541 115 V N -1.769 118.177 119.914 0.053 0.000 3.040 115 V HA 0.474 4.588 4.120 -0.010 0.000 0.312 115 V C 0.655 176.760 176.094 0.018 0.000 1.115 115 V CA -1.055 61.273 62.300 0.047 0.000 0.998 115 V CB 2.437 34.302 31.823 0.070 0.000 1.042 115 V HN -0.067 nan 8.190 nan 0.000 0.433 116 R N 0.825 121.329 120.500 0.007 0.000 2.105 116 R HA 0.283 4.617 4.340 -0.010 0.000 0.214 116 R C -0.201 176.060 176.300 -0.064 0.000 1.091 116 R CA 1.077 57.163 56.100 -0.022 0.000 1.007 116 R CB 0.080 30.372 30.300 -0.012 0.000 0.912 116 R HN 0.987 nan 8.270 nan 0.000 0.450 117 D N -2.662 117.709 120.400 -0.049 0.000 2.732 117 D HA 0.057 4.691 4.640 -0.010 0.000 0.292 117 D C 0.133 176.426 176.300 -0.011 0.000 1.135 117 D CA -0.788 53.147 54.000 -0.108 0.000 1.071 117 D CB -0.079 40.689 40.800 -0.054 0.000 1.457 117 D HN -0.243 nan 8.370 nan 0.000 0.547 118 Y N -0.469 119.858 120.300 0.045 0.000 2.439 118 Y HA 0.103 4.646 4.550 -0.011 0.000 0.292 118 Y C 2.429 178.379 175.900 0.084 0.000 1.130 118 Y CA 0.716 58.855 58.100 0.065 0.000 1.254 118 Y CB -0.310 38.180 38.460 0.051 0.000 1.000 118 Y HN 0.382 nan 8.280 nan 0.000 0.554 119 R N 0.510 121.128 120.500 0.197 0.000 2.090 119 R HA -0.128 4.206 4.340 -0.010 0.000 0.228 119 R C 1.727 178.121 176.300 0.157 0.000 1.110 119 R CA 1.461 57.640 56.100 0.132 0.000 0.973 119 R CB 0.010 30.349 30.300 0.065 0.000 0.869 119 R HN 0.390 nan 8.270 nan 0.000 0.440 120 E N -0.471 119.808 120.200 0.131 0.000 2.216 120 E HA -0.076 4.268 4.350 -0.010 0.000 0.192 120 E C 1.779 178.462 176.600 0.139 0.000 0.988 120 E CA 0.751 57.220 56.400 0.115 0.000 0.834 120 E CB 0.124 29.870 29.700 0.078 0.000 0.772 120 E HN 0.379 nan 8.360 nan 0.000 0.479 121 A N 0.780 123.709 122.820 0.182 0.000 1.897 121 A HA -0.179 4.135 4.320 -0.010 0.000 0.215 121 A C 1.969 179.656 177.584 0.171 0.000 1.181 121 A CA 0.945 53.094 52.037 0.187 0.000 0.620 121 A CB -0.705 18.464 19.000 0.282 0.000 0.821 121 A HN 0.364 nan 8.150 nan 0.000 0.443 122 Y N 1.554 121.904 120.300 0.083 0.000 2.274 122 Y HA -0.235 4.310 4.550 -0.010 0.000 0.290 122 Y C 2.056 177.969 175.900 0.023 0.000 1.145 122 Y CA 2.069 60.194 58.100 0.041 0.000 1.203 122 Y CB -0.082 38.400 38.460 0.037 0.000 0.984 122 Y HN 0.351 nan 8.280 nan 0.000 0.533 123 N N 0.095 118.913 118.700 0.197 0.000 2.216 123 N HA -0.138 4.596 4.740 -0.010 0.000 0.183 123 N C 1.768 177.282 175.510 0.006 0.000 1.017 123 N CA 1.137 54.249 53.050 0.105 0.000 0.861 123 N CB -0.697 37.863 38.487 0.122 0.000 0.986 123 N HN 0.369 nan 8.380 nan 0.000 0.428 124 L N 1.229 122.463 121.223 0.019 0.000 2.131 124 L HA 0.026 4.360 4.340 -0.010 0.000 0.210 124 L C 1.971 178.761 176.870 -0.134 0.000 1.092 124 L CA 1.498 56.326 54.840 -0.020 0.000 0.759 124 L CB -1.044 41.030 42.059 0.025 0.000 0.903 124 L HN 0.156 nan 8.230 nan 0.000 0.435 125 G N -0.632 108.080 108.800 -0.147 0.000 2.402 125 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.216 125 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.216 125 G C 1.587 176.337 174.900 -0.250 0.000 1.162 125 G CA 0.949 45.916 45.100 -0.222 0.000 0.777 125 G HN 0.427 nan 8.290 nan 0.000 0.539 126 L N 0.036 121.106 121.223 -0.254 0.000 2.083 126 L HA -0.052 4.282 4.340 -0.010 0.000 0.209 126 L C 2.750 179.539 176.870 -0.135 0.000 1.083 126 L CA 1.368 56.091 54.840 -0.195 0.000 0.752 126 L CB -0.372 41.600 42.059 -0.145 0.000 0.899 126 L HN 0.324 nan 8.230 nan 0.000 0.433 127 E N 0.659 120.788 120.200 -0.118 0.000 2.110 127 E HA -0.214 4.130 4.350 -0.010 0.000 0.193 127 E C 2.299 178.802 176.600 -0.162 0.000 0.988 127 E CA 1.051 57.402 56.400 -0.082 0.000 0.804 127 E CB 0.053 29.746 29.700 -0.012 0.000 0.745 127 E HN 0.480 nan 8.360 nan 0.000 0.458 128 I N 0.578 120.946 120.570 -0.336 0.000 2.286 128 I HA -0.218 3.946 4.170 -0.010 0.000 0.245 128 I C 2.476 178.457 176.117 -0.226 0.000 1.104 128 I CA 0.812 61.838 61.300 -0.457 0.000 1.397 128 I CB -0.117 37.548 38.000 -0.558 0.000 1.072 128 I HN 0.003 nan 8.210 nan 0.000 0.417 129 K N 1.503 121.788 120.400 -0.191 0.000 2.032 129 K HA -0.199 4.115 4.320 -0.010 0.000 0.209 129 K C 1.784 178.325 176.600 -0.099 0.000 1.048 129 K CA 1.812 58.016 56.287 -0.139 0.000 0.927 129 K CB -0.242 32.173 32.500 -0.141 0.000 0.712 129 K HN 0.208 nan 8.250 nan 0.000 0.441 130 N N 0.523 119.174 118.700 -0.082 0.000 2.142 130 N HA -0.142 4.592 4.740 -0.010 0.000 0.186 130 N C 1.563 177.057 175.510 -0.027 0.000 1.023 130 N CA 1.247 54.270 53.050 -0.045 0.000 0.852 130 N CB -0.349 38.121 38.487 -0.027 0.000 0.998 130 N HN 0.184 nan 8.380 nan 0.000 0.424 131 K N 1.461 121.851 120.400 -0.016 0.000 2.063 131 K HA 0.046 4.360 4.320 -0.010 0.000 0.208 131 K C 1.855 178.452 176.600 -0.005 0.000 1.048 131 K CA 0.958 57.260 56.287 0.026 0.000 0.928 131 K CB -0.359 32.212 32.500 0.118 0.000 0.713 131 K HN 0.158 nan 8.250 nan 0.000 0.442 132 I N 0.195 120.737 120.570 -0.048 0.000 2.353 132 I HA -0.184 3.980 4.170 -0.010 0.000 0.248 132 I C 2.094 178.164 176.117 -0.078 0.000 1.119 132 I CA 0.512 61.763 61.300 -0.082 0.000 1.417 132 I CB -0.200 37.712 38.000 -0.146 0.000 1.078 132 I HN 0.142 nan 8.210 nan 0.000 0.421 133 L N 0.941 122.125 121.223 -0.066 0.000 2.093 133 L HA -0.195 4.139 4.340 -0.010 0.000 0.208 133 L C 2.434 179.284 176.870 -0.033 0.000 1.085 133 L CA 1.815 56.625 54.840 -0.051 0.000 0.755 133 L CB -0.468 41.566 42.059 -0.042 0.000 0.904 133 L HN 0.229 nan 8.230 nan 0.000 0.435 134 E N -0.843 119.343 120.200 -0.024 0.000 2.028 134 E HA -0.211 4.133 4.350 -0.010 0.000 0.191 134 E C 1.946 178.540 176.600 -0.011 0.000 0.988 134 E CA 1.094 57.487 56.400 -0.011 0.000 0.799 134 E CB 0.077 29.776 29.700 -0.001 0.000 0.755 134 E HN 0.335 nan 8.360 nan 0.000 0.447 135 K N -0.100 120.292 120.400 -0.013 0.000 2.076 135 K HA -0.040 4.274 4.320 -0.010 0.000 0.204 135 K C 1.600 178.189 176.600 -0.019 0.000 1.051 135 K CA 0.921 57.201 56.287 -0.012 0.000 0.949 135 K CB 0.220 32.716 32.500 -0.006 0.000 0.726 135 K HN 0.158 nan 8.250 nan 0.000 0.443 136 E N 0.067 120.246 120.200 -0.035 0.000 2.562 136 E HA 0.070 4.414 4.350 -0.010 0.000 0.214 136 E C -0.312 176.265 176.600 -0.039 0.000 0.979 136 E CA -0.065 56.313 56.400 -0.037 0.000 1.002 136 E CB 0.807 30.473 29.700 -0.057 0.000 1.048 136 E HN 0.065 nan 8.360 nan 0.000 0.488 137 K N 0.822 121.198 120.400 -0.040 0.000 3.129 137 K HA -0.156 4.158 4.320 -0.010 0.000 0.273 137 K C -0.198 176.373 176.600 -0.049 0.000 1.123 137 K CA 0.547 56.814 56.287 -0.034 0.000 0.800 137 K CB -1.371 31.118 32.500 -0.018 0.000 1.238 137 K HN 0.147 nan 8.250 nan 0.000 0.492 138 I N 1.656 122.179 120.570 -0.078 0.000 2.378 138 I HA 0.115 4.279 4.170 -0.010 0.000 0.291 138 I C 1.203 177.253 176.117 -0.111 0.000 0.992 138 I CA -0.328 60.908 61.300 -0.105 0.000 1.154 138 I CB 1.624 39.537 38.000 -0.144 0.000 1.315 138 I HN 0.113 nan 8.210 nan 0.000 0.448 139 T N 4.528 119.029 114.554 -0.087 0.000 2.897 139 T HA 0.665 5.009 4.350 -0.010 0.000 0.294 139 T C -0.041 174.625 174.700 -0.057 0.000 1.004 139 T CA -0.530 61.535 62.100 -0.059 0.000 1.106 139 T CB 1.549 70.413 68.868 -0.007 0.000 0.949 139 T HN 0.485 nan 8.240 nan 0.000 0.520 140 V N -0.448 119.436 119.914 -0.049 0.000 3.130 140 V HA 0.858 4.972 4.120 -0.010 0.000 0.310 140 V C -0.440 175.629 176.094 -0.041 0.000 1.158 140 V CA -0.944 61.346 62.300 -0.015 0.000 1.029 140 V CB 1.869 33.690 31.823 -0.003 0.000 1.057 140 V HN 1.008 nan 8.190 nan 0.000 0.436 141 T N 1.901 116.425 114.554 -0.049 0.000 2.797 141 T HA 0.681 5.025 4.350 -0.010 0.000 0.279 141 T C -0.511 174.126 174.700 -0.106 0.000 0.991 141 T CA -0.332 61.734 62.100 -0.058 0.000 0.979 141 T CB 1.488 70.349 68.868 -0.013 0.000 0.943 141 T HN 0.738 nan 8.240 nan 0.000 0.444 142 V N 2.554 122.412 119.914 -0.093 0.000 2.435 142 V HA 0.787 4.900 4.120 -0.010 0.000 0.290 142 V C 0.590 176.680 176.094 -0.007 0.000 1.030 142 V CA -0.575 61.669 62.300 -0.094 0.000 0.881 142 V CB 1.748 33.490 31.823 -0.135 0.000 0.983 142 V HN 1.038 nan 8.190 nan 0.000 0.445 143 G N 4.646 113.493 108.800 0.079 0.000 2.530 143 G HA2 0.774 4.728 3.960 -0.010 0.000 0.316 143 G HA3 0.774 4.728 3.960 -0.010 0.000 0.316 143 G C -1.264 173.717 174.900 0.135 0.000 1.298 143 G CA -0.430 44.753 45.100 0.138 0.000 0.948 143 G HN 0.571 nan 8.290 nan 0.000 0.486 144 I N 1.276 121.891 120.570 0.075 0.000 2.545 144 I HA 0.720 4.884 4.170 -0.010 0.000 0.292 144 I C 0.156 176.258 176.117 -0.024 0.000 1.040 144 I CA -0.455 60.884 61.300 0.065 0.000 1.068 144 I CB 2.417 40.449 38.000 0.052 0.000 1.251 144 I HN 0.594 nan 8.210 nan 0.000 0.424 145 S N 2.615 118.362 115.700 0.079 0.000 2.714 145 S HA 0.291 4.755 4.470 -0.010 0.000 0.280 145 S C -0.108 174.666 174.600 0.290 0.000 1.200 145 S CA -0.569 57.674 58.200 0.071 0.000 0.900 145 S CB 1.009 64.285 63.200 0.126 0.000 1.235 145 S HN 0.708 nan 8.310 nan 0.000 0.512 146 K N 0.328 120.897 120.400 0.283 0.000 2.400 146 K HA 0.216 4.530 4.320 -0.010 0.000 0.194 146 K C 0.240 176.978 176.600 0.231 0.000 1.033 146 K CA 0.562 57.006 56.287 0.262 0.000 1.021 146 K CB -0.428 32.192 32.500 0.199 0.000 0.808 146 K HN 0.464 nan 8.250 nan 0.000 0.505 147 N N -0.487 118.372 118.700 0.266 0.000 2.732 147 N HA 0.165 4.899 4.740 -0.010 0.000 0.259 147 N C -0.355 175.292 175.510 0.229 0.000 1.402 147 N CA -1.117 52.104 53.050 0.285 0.000 0.829 147 N CB 1.214 39.971 38.487 0.450 0.000 1.495 147 N HN -0.253 nan 8.380 nan 0.000 0.511 148 K N -0.446 120.065 120.400 0.186 0.000 2.063 148 K HA -0.072 4.242 4.320 -0.010 0.000 0.208 148 K C 1.318 177.889 176.600 -0.047 0.000 1.048 148 K CA 1.556 57.853 56.287 0.016 0.000 0.928 148 K CB -0.375 31.913 32.500 -0.354 0.000 0.713 148 K HN 0.350 nan 8.250 nan 0.000 0.442 149 V N 0.622 120.411 119.914 -0.207 0.000 2.343 149 V HA -0.226 3.888 4.120 -0.010 0.000 0.247 149 V C 1.921 177.756 176.094 -0.431 0.000 1.051 149 V CA 1.732 63.779 62.300 -0.422 0.000 1.036 149 V CB -0.461 30.896 31.823 -0.776 0.000 0.654 149 V HN 0.171 nan 8.190 nan 0.000 0.451 150 F N 0.321 120.198 119.950 -0.122 0.000 2.367 150 F HA 0.103 4.623 4.527 -0.011 0.000 0.298 150 F C 2.304 178.077 175.800 -0.045 0.000 1.094 150 F CA 0.831 58.784 58.000 -0.078 0.000 1.409 150 F CB -0.712 38.257 39.000 -0.051 0.000 1.064 150 F HN 0.066 nan 8.300 nan 0.000 0.528 151 A N -0.027 122.862 122.820 0.114 0.000 1.902 151 A HA -0.228 4.086 4.320 -0.010 0.000 0.217 151 A C 2.242 179.826 177.584 -0.001 0.000 1.181 151 A CA 1.875 53.985 52.037 0.120 0.000 0.623 151 A CB -0.627 18.511 19.000 0.230 0.000 0.818 151 A HN 0.345 nan 8.150 nan 0.000 0.443 152 K N -0.264 119.976 120.400 -0.267 0.000 2.062 152 K HA -0.005 4.309 4.320 -0.010 0.000 0.205 152 K C 1.757 178.249 176.600 -0.181 0.000 1.051 152 K CA 1.332 57.279 56.287 -0.568 0.000 0.941 152 K CB -0.312 31.770 32.500 -0.695 0.000 0.719 152 K HN 0.451 nan 8.250 nan 0.000 0.440 153 I N 1.215 121.692 120.570 -0.156 0.000 2.264 153 I HA -0.273 3.891 4.170 -0.010 0.000 0.248 153 I C 2.442 178.564 176.117 0.008 0.000 1.111 153 I CA 1.165 62.413 61.300 -0.087 0.000 1.382 153 I CB -0.356 37.562 38.000 -0.136 0.000 1.060 153 I HN 0.300 nan 8.210 nan 0.000 0.418 154 A N 0.703 123.552 122.820 0.047 0.000 1.902 154 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 154 A C 2.534 180.164 177.584 0.077 0.000 1.181 154 A CA 1.895 53.972 52.037 0.067 0.000 0.623 154 A CB -0.795 18.249 19.000 0.074 0.000 0.818 154 A HN 0.435 nan 8.150 nan 0.000 0.443 155 A N -0.162 122.732 122.820 0.124 0.000 1.969 155 A HA -0.133 4.181 4.320 -0.010 0.000 0.218 155 A C 1.703 179.352 177.584 0.109 0.000 1.169 155 A CA 1.732 53.861 52.037 0.153 0.000 0.635 155 A CB -0.469 18.743 19.000 0.353 0.000 0.810 155 A HN 0.462 nan 8.150 nan 0.000 0.445 156 D N -0.370 120.080 120.400 0.084 0.000 2.178 156 D HA -0.098 4.536 4.640 -0.010 0.000 0.202 156 D C 1.958 178.286 176.300 0.045 0.000 0.974 156 D CA 1.210 55.244 54.000 0.057 0.000 0.841 156 D CB -0.301 40.511 40.800 0.021 0.000 0.953 156 D HN 0.495 nan 8.370 nan 0.000 0.478 157 M N 0.217 119.841 119.600 0.039 0.000 2.200 157 M HA -0.016 4.458 4.480 -0.010 0.000 0.265 157 M C 2.059 178.376 176.300 0.028 0.000 1.066 157 M CA 1.128 56.447 55.300 0.031 0.000 1.127 157 M CB 0.064 32.682 32.600 0.031 0.000 1.379 157 M HN -0.059 nan 8.290 nan 0.000 0.420 158 A N 0.925 123.765 122.820 0.034 0.000 2.178 158 A HA 0.016 4.330 4.320 -0.010 0.000 0.211 158 A C 0.809 178.400 177.584 0.011 0.000 1.157 158 A CA -0.046 52.004 52.037 0.022 0.000 0.780 158 A CB -0.509 18.506 19.000 0.026 0.000 0.828 158 A HN 0.492 nan 8.150 nan 0.000 0.476 159 K N 1.260 121.679 120.400 0.031 0.000 2.319 159 K HA 0.376 4.690 4.320 -0.010 0.000 0.265 159 K C -2.588 174.003 176.600 -0.015 0.000 1.000 159 K CA -1.176 55.132 56.287 0.036 0.000 0.943 159 K CB 0.215 32.776 32.500 0.102 0.000 0.950 159 K HN 0.086 nan 8.250 nan 0.000 0.485 160 P HA 0.067 nan 4.420 nan 0.000 0.280 160 P C -0.638 176.606 177.300 -0.094 0.000 1.272 160 P CA -0.511 62.520 63.100 -0.115 0.000 0.819 160 P CB 0.552 31.977 31.700 -0.457 0.000 1.122 161 N N -1.345 117.335 118.700 -0.033 0.000 2.696 161 N HA -0.142 4.592 4.740 -0.010 0.000 0.249 161 N C 0.282 175.765 175.510 -0.046 0.000 1.090 161 N CA 1.280 54.309 53.050 -0.035 0.000 0.716 161 N CB -1.289 37.174 38.487 -0.039 0.000 1.020 161 N HN 0.745 nan 8.380 nan 0.000 0.548 162 G N -0.312 108.464 108.800 -0.040 0.000 2.705 162 G HA2 0.760 4.714 3.960 -0.010 0.000 0.299 162 G HA3 0.760 4.714 3.960 -0.010 0.000 0.299 162 G C -0.530 174.338 174.900 -0.053 0.000 1.315 162 G CA -0.444 44.635 45.100 -0.035 0.000 1.045 162 G HN 0.377 nan 8.290 nan 0.000 0.517 163 I N -0.545 120.000 120.570 -0.042 0.000 2.667 163 I HA 0.592 4.756 4.170 -0.010 0.000 0.288 163 I C -1.523 174.621 176.117 0.045 0.000 1.267 163 I CA -0.795 60.456 61.300 -0.082 0.000 1.055 163 I CB 1.951 39.780 38.000 -0.285 0.000 1.294 163 I HN 0.506 nan 8.210 nan 0.000 0.429 164 K N 5.875 126.310 120.400 0.059 0.000 2.464 164 K HA 0.772 5.086 4.320 -0.010 0.000 0.253 164 K C -2.153 174.486 176.600 0.066 0.000 0.933 164 K CA -0.531 55.814 56.287 0.096 0.000 0.801 164 K CB 2.337 34.872 32.500 0.058 0.000 1.271 164 K HN 0.329 nan 8.250 nan 0.000 0.430 165 V N 5.069 125.004 119.914 0.035 0.000 2.495 165 V HA 0.529 4.643 4.120 -0.010 0.000 0.298 165 V C -0.404 175.599 176.094 -0.150 0.000 1.031 165 V CA -0.719 61.515 62.300 -0.110 0.000 0.871 165 V CB 1.573 33.302 31.823 -0.157 0.000 0.988 165 V HN 0.713 nan 8.190 nan 0.000 0.432 166 I N 4.753 125.200 120.570 -0.206 0.000 2.405 166 I HA 0.297 4.461 4.170 -0.010 0.000 0.280 166 I C -0.154 175.814 176.117 -0.248 0.000 1.027 166 I CA -0.571 60.643 61.300 -0.143 0.000 1.161 166 I CB 1.340 39.324 38.000 -0.027 0.000 1.300 166 I HN 0.785 nan 8.210 nan 0.000 0.463 167 D N 3.380 123.658 120.400 -0.203 0.000 2.414 167 D HA 0.046 4.680 4.640 -0.010 0.000 0.251 167 D C 0.667 176.958 176.300 -0.015 0.000 1.252 167 D CA -0.324 53.631 54.000 -0.074 0.000 0.999 167 D CB 0.768 41.603 40.800 0.058 0.000 1.093 167 D HN 0.263 nan 8.370 nan 0.000 0.515 168 D N -0.886 119.569 120.400 0.091 0.000 2.133 168 D HA -0.196 4.438 4.640 -0.010 0.000 0.195 168 D C 1.576 177.843 176.300 -0.054 0.000 0.997 168 D CA 1.378 55.382 54.000 0.007 0.000 0.840 168 D CB -0.147 40.675 40.800 0.037 0.000 0.947 168 D HN 0.697 nan 8.370 nan 0.000 0.452 169 E N 0.384 120.566 120.200 -0.030 0.000 2.072 169 E HA -0.198 4.146 4.350 -0.010 0.000 0.191 169 E C 1.891 178.448 176.600 -0.072 0.000 0.985 169 E CA 0.829 57.203 56.400 -0.043 0.000 0.801 169 E CB 0.062 29.748 29.700 -0.023 0.000 0.750 169 E HN 0.288 nan 8.360 nan 0.000 0.452 170 E N -0.214 119.937 120.200 -0.082 0.000 2.150 170 E HA -0.134 4.210 4.350 -0.010 0.000 0.193 170 E C 2.095 178.592 176.600 -0.171 0.000 0.985 170 E CA 0.754 57.097 56.400 -0.096 0.000 0.814 170 E CB 0.280 29.933 29.700 -0.079 0.000 0.752 170 E HN 0.135 nan 8.360 nan 0.000 0.466 171 V N 1.349 121.090 119.914 -0.289 0.000 2.295 171 V HA -0.282 3.832 4.120 -0.010 0.000 0.246 171 V C 2.226 178.093 176.094 -0.379 0.000 1.049 171 V CA 1.868 63.805 62.300 -0.605 0.000 1.024 171 V CB -0.362 31.043 31.823 -0.696 0.000 0.648 171 V HN 0.217 nan 8.190 nan 0.000 0.447 172 K N -0.430 119.841 120.400 -0.216 0.000 2.103 172 K HA -0.217 4.097 4.320 -0.010 0.000 0.207 172 K C 2.408 178.960 176.600 -0.080 0.000 1.048 172 K CA 1.583 57.797 56.287 -0.123 0.000 0.930 172 K CB -0.241 32.211 32.500 -0.080 0.000 0.716 172 K HN 0.320 nan 8.250 nan 0.000 0.444 173 R N 1.187 121.642 120.500 -0.074 0.000 2.073 173 R HA -0.098 4.236 4.340 -0.010 0.000 0.234 173 R C 2.234 178.524 176.300 -0.017 0.000 1.134 173 R CA 1.180 57.257 56.100 -0.039 0.000 0.952 173 R CB -0.251 30.029 30.300 -0.034 0.000 0.850 173 R HN 0.118 nan 8.270 nan 0.000 0.433 174 L N 0.568 121.782 121.223 -0.014 0.000 2.131 174 L HA -0.180 4.154 4.340 -0.010 0.000 0.210 174 L C 2.419 179.341 176.870 0.088 0.000 1.092 174 L CA 1.076 55.954 54.840 0.065 0.000 0.759 174 L CB -0.342 41.820 42.059 0.171 0.000 0.903 174 L HN 0.281 nan 8.230 nan 0.000 0.435 175 I N -0.508 120.095 120.570 0.055 0.000 2.335 175 I HA -0.294 3.870 4.170 -0.010 0.000 0.251 175 I C 2.644 178.781 176.117 0.033 0.000 1.129 175 I CA 1.343 62.683 61.300 0.066 0.000 1.402 175 I CB -0.171 37.843 38.000 0.023 0.000 1.069 175 I HN 0.249 nan 8.210 nan 0.000 0.424 176 R N -0.051 120.459 120.500 0.016 0.000 2.105 176 R HA 0.016 4.349 4.340 -0.010 0.000 0.214 176 R C 1.962 178.269 176.300 0.012 0.000 1.091 176 R CA 0.748 56.853 56.100 0.009 0.000 1.007 176 R CB -0.010 30.290 30.300 0.000 0.000 0.912 176 R HN 0.321 nan 8.270 nan 0.000 0.450 177 E N 0.410 120.619 120.200 0.015 0.000 2.216 177 E HA 0.003 4.347 4.350 -0.010 0.000 0.192 177 E C -0.141 176.471 176.600 0.019 0.000 0.973 177 E CA -0.144 56.265 56.400 0.014 0.000 0.851 177 E CB 0.314 30.020 29.700 0.010 0.000 0.804 177 E HN -0.054 nan 8.360 nan 0.000 0.477 178 L N 2.583 123.825 121.223 0.032 0.000 2.462 178 L HA 0.011 4.345 4.340 -0.010 0.000 0.272 178 L C -0.116 176.760 176.870 0.010 0.000 1.166 178 L CA 0.059 54.915 54.840 0.027 0.000 0.880 178 L CB 0.507 42.594 42.059 0.047 0.000 1.142 178 L HN -0.119 nan 8.230 nan 0.000 0.473 179 D N 4.227 124.629 120.400 0.003 0.000 2.472 179 D HA -0.133 4.501 4.640 -0.010 0.000 0.248 179 D C 1.287 177.580 176.300 -0.012 0.000 1.174 179 D CA 0.491 54.489 54.000 -0.004 0.000 0.883 179 D CB 0.493 41.290 40.800 -0.005 0.000 1.149 179 D HN 0.667 nan 8.370 nan 0.000 0.488 180 I N 3.506 124.068 120.570 -0.013 0.000 2.700 180 I HA -0.254 3.910 4.170 -0.010 0.000 0.261 180 I C 1.835 177.938 176.117 -0.024 0.000 1.219 180 I CA 0.954 62.240 61.300 -0.023 0.000 1.463 180 I CB 0.141 38.132 38.000 -0.016 0.000 1.092 180 I HN 0.523 nan 8.210 nan 0.000 0.452 181 A N -0.298 122.511 122.820 -0.018 0.000 2.066 181 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 181 A C 1.586 179.156 177.584 -0.024 0.000 1.157 181 A CA 1.414 53.441 52.037 -0.016 0.000 0.670 181 A CB -0.334 18.659 19.000 -0.012 0.000 0.804 181 A HN 0.408 nan 8.150 nan 0.000 0.453 182 D N -0.469 119.913 120.400 -0.031 0.000 2.328 182 D HA 0.153 4.787 4.640 -0.010 0.000 0.226 182 D C -0.010 176.246 176.300 -0.073 0.000 1.066 182 D CA 0.204 54.179 54.000 -0.042 0.000 0.861 182 D CB 0.179 40.959 40.800 -0.034 0.000 0.912 182 D HN 0.141 nan 8.370 nan 0.000 0.521 183 V N 2.311 122.178 119.914 -0.079 0.000 2.461 183 V HA 0.165 4.279 4.120 -0.010 0.000 0.275 183 V C -1.991 174.066 176.094 -0.062 0.000 1.047 183 V CA -1.707 60.519 62.300 -0.124 0.000 0.955 183 V CB 1.310 33.052 31.823 -0.136 0.000 0.988 183 V HN -0.100 nan 8.190 nan 0.000 0.471 184 P HA 0.118 nan 4.420 nan 0.000 0.263 184 P C 0.931 178.237 177.300 0.009 0.000 1.175 184 P CA 1.631 64.703 63.100 -0.047 0.000 0.761 184 P CB 0.401 32.050 31.700 -0.085 0.000 0.794 185 G N 2.680 111.457 108.800 -0.038 0.000 2.176 185 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.253 185 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.253 185 G C 0.053 174.937 174.900 -0.026 0.000 0.979 185 G CA -0.492 44.565 45.100 -0.072 0.000 0.641 185 G HN 0.482 nan 8.290 nan 0.000 0.530 186 I N 2.411 122.983 120.570 0.003 0.000 2.337 186 I HA 0.526 4.690 4.170 -0.010 0.000 0.285 186 I C 1.178 177.289 176.117 -0.010 0.000 1.041 186 I CA -0.228 61.077 61.300 0.007 0.000 1.199 186 I CB 0.192 38.203 38.000 0.019 0.000 1.370 186 I HN 0.149 nan 8.210 nan 0.000 0.470 187 G N 4.613 113.404 108.800 -0.015 0.000 2.568 187 G HA2 0.237 4.191 3.960 -0.010 0.000 0.293 187 G HA3 0.237 4.191 3.960 -0.010 0.000 0.293 187 G C 0.692 175.584 174.900 -0.013 0.000 1.347 187 G CA -0.469 44.621 45.100 -0.017 0.000 1.039 187 G HN 0.569 nan 8.290 nan 0.000 0.523 188 N N -0.822 117.870 118.700 -0.013 0.000 2.061 188 N HA -0.163 4.571 4.740 -0.010 0.000 0.193 188 N C 2.173 177.676 175.510 -0.011 0.000 1.030 188 N CA 1.331 54.374 53.050 -0.011 0.000 0.856 188 N CB -0.125 38.356 38.487 -0.010 0.000 1.023 188 N HN 0.425 nan 8.380 nan 0.000 0.424 189 I N 0.231 120.793 120.570 -0.013 0.000 2.315 189 I HA -0.223 3.941 4.170 -0.010 0.000 0.248 189 I C 1.854 177.963 176.117 -0.013 0.000 1.117 189 I CA 1.071 62.363 61.300 -0.013 0.000 1.404 189 I CB -0.301 37.690 38.000 -0.015 0.000 1.071 189 I HN 0.219 nan 8.210 nan 0.000 0.419 190 T N 0.477 115.023 114.554 -0.013 0.000 2.896 190 T HA -0.014 4.330 4.350 -0.010 0.000 0.263 190 T C 2.088 176.784 174.700 -0.007 0.000 1.050 190 T CA 1.099 63.193 62.100 -0.010 0.000 1.140 190 T CB -0.228 68.636 68.868 -0.006 0.000 0.877 190 T HN 0.424 nan 8.240 nan 0.000 0.457 191 A N 1.732 124.548 122.820 -0.007 0.000 1.908 191 A HA -0.179 4.135 4.320 -0.010 0.000 0.218 191 A C 2.218 179.798 177.584 -0.008 0.000 1.181 191 A CA 2.077 54.110 52.037 -0.007 0.000 0.627 191 A CB -0.583 18.412 19.000 -0.008 0.000 0.818 191 A HN 0.450 nan 8.150 nan 0.000 0.445 192 E N 0.171 120.366 120.200 -0.009 0.000 2.106 192 E HA -0.122 4.222 4.350 -0.010 0.000 0.192 192 E C 1.870 178.463 176.600 -0.010 0.000 0.984 192 E CA 1.694 58.089 56.400 -0.009 0.000 0.806 192 E CB -0.261 29.433 29.700 -0.009 0.000 0.750 192 E HN 0.608 nan 8.360 nan 0.000 0.458 193 K N -0.365 120.028 120.400 -0.012 0.000 2.211 193 K HA -0.017 4.297 4.320 -0.010 0.000 0.203 193 K C 1.960 178.551 176.600 -0.015 0.000 1.050 193 K CA 1.043 57.321 56.287 -0.015 0.000 0.945 193 K CB -0.041 32.448 32.500 -0.018 0.000 0.732 193 K HN 0.187 nan 8.250 nan 0.000 0.451 194 L N 0.426 121.642 121.223 -0.011 0.000 2.341 194 L HA -0.028 4.306 4.340 -0.010 0.000 0.214 194 L C 2.315 179.180 176.870 -0.008 0.000 1.115 194 L CA 0.671 55.505 54.840 -0.010 0.000 0.820 194 L CB -0.085 41.970 42.059 -0.006 0.000 0.944 194 L HN 0.070 nan 8.230 nan 0.000 0.452 195 K N 0.551 120.946 120.400 -0.008 0.000 2.228 195 K HA -0.115 4.199 4.320 -0.010 0.000 0.202 195 K C 2.004 178.600 176.600 -0.007 0.000 1.051 195 K CA 0.932 57.215 56.287 -0.006 0.000 0.960 195 K CB 0.231 32.727 32.500 -0.006 0.000 0.743 195 K HN 0.140 nan 8.250 nan 0.000 0.458 196 K N 0.269 120.664 120.400 -0.009 0.000 2.228 196 K HA 0.021 4.335 4.320 -0.010 0.000 0.202 196 K C 1.594 178.188 176.600 -0.010 0.000 1.051 196 K CA 0.658 56.940 56.287 -0.009 0.000 0.960 196 K CB 0.175 32.668 32.500 -0.011 0.000 0.743 196 K HN 0.172 nan 8.250 nan 0.000 0.458 197 L N -0.628 120.588 121.223 -0.011 0.000 2.591 197 L HA 0.082 4.415 4.340 -0.010 0.000 0.228 197 L C 1.264 178.130 176.870 -0.007 0.000 1.133 197 L CA 0.443 55.276 54.840 -0.012 0.000 0.880 197 L CB 0.302 42.351 42.059 -0.017 0.000 1.033 197 L HN 0.429 nan 8.230 nan 0.000 0.450 198 G N 0.451 109.247 108.800 -0.006 0.000 2.284 198 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.230 198 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.230 198 G C 0.340 175.239 174.900 -0.002 0.000 1.021 198 G CA -0.249 44.849 45.100 -0.003 0.000 0.619 198 G HN 0.204 nan 8.290 nan 0.000 0.510 199 I N 2.345 122.914 120.570 -0.002 0.000 2.662 199 I HA 0.175 4.339 4.170 -0.010 0.000 0.285 199 I C 1.018 177.134 176.117 -0.002 0.000 1.161 199 I CA 0.334 61.633 61.300 -0.001 0.000 1.415 199 I CB 0.520 38.520 38.000 -0.001 0.000 1.385 199 I HN 0.185 nan 8.210 nan 0.000 0.552 200 N N 5.273 123.973 118.700 -0.001 0.000 2.129 200 N HA 0.153 4.887 4.740 -0.010 0.000 0.222 200 N C -0.292 175.217 175.510 -0.001 0.000 1.303 200 N CA 0.009 53.058 53.050 -0.002 0.000 0.897 200 N CB 0.979 39.466 38.487 -0.001 0.000 1.093 200 N HN 0.469 nan 8.380 nan 0.000 0.501 201 K N 0.483 120.883 120.400 0.001 0.000 2.508 201 K HA 0.377 4.691 4.320 -0.010 0.000 0.260 201 K C 1.034 177.636 176.600 0.003 0.000 0.949 201 K CA -0.611 55.678 56.287 0.003 0.000 0.834 201 K CB 1.921 34.425 32.500 0.007 0.000 1.365 201 K HN -0.190 nan 8.250 nan 0.000 0.437 202 L N 0.809 122.034 121.223 0.004 0.000 2.013 202 L HA -0.213 4.121 4.340 -0.010 0.000 0.212 202 L C 2.317 179.192 176.870 0.009 0.000 1.073 202 L CA 1.310 56.150 54.840 0.000 0.000 0.753 202 L CB -0.370 41.696 42.059 0.012 0.000 0.890 202 L HN 0.480 nan 8.230 nan 0.000 0.432 203 V N 0.280 120.202 119.914 0.014 0.000 2.546 203 V HA -0.310 3.804 4.120 -0.010 0.000 0.254 203 V C 1.856 177.958 176.094 0.014 0.000 1.076 203 V CA 2.228 64.536 62.300 0.013 0.000 1.087 203 V CB -0.473 31.356 31.823 0.010 0.000 0.674 203 V HN 0.514 nan 8.190 nan 0.000 0.470 204 D N 0.012 120.418 120.400 0.011 0.000 2.263 204 D HA -0.127 4.507 4.640 -0.010 0.000 0.208 204 D C 2.218 178.529 176.300 0.018 0.000 0.971 204 D CA 1.676 55.683 54.000 0.012 0.000 0.867 204 D CB -0.441 40.364 40.800 0.008 0.000 0.929 204 D HN 0.735 nan 8.370 nan 0.000 0.492 205 T N -1.312 113.255 114.554 0.022 0.000 3.035 205 T HA -0.009 4.335 4.350 -0.010 0.000 0.268 205 T C 2.160 176.892 174.700 0.054 0.000 1.109 205 T CA 0.279 62.401 62.100 0.037 0.000 1.119 205 T CB -0.388 68.504 68.868 0.041 0.000 0.900 205 T HN 0.147 nan 8.240 nan 0.000 0.503 206 L N 1.850 123.098 121.223 0.041 0.000 2.217 206 L HA 0.048 4.382 4.340 -0.010 0.000 0.211 206 L C 2.936 179.830 176.870 0.040 0.000 1.107 206 L CA 1.232 56.097 54.840 0.042 0.000 0.783 206 L CB -0.505 41.570 42.059 0.026 0.000 0.919 206 L HN 0.463 nan 8.230 nan 0.000 0.442 207 S N -0.989 114.731 115.700 0.034 0.000 2.503 207 S HA 0.116 4.580 4.470 -0.010 0.000 0.215 207 S C 0.765 175.385 174.600 0.034 0.000 1.003 207 S CA -0.412 57.806 58.200 0.029 0.000 0.910 207 S CB -0.085 63.127 63.200 0.020 0.000 0.790 207 S HN 0.259 nan 8.310 nan 0.000 0.514 208 I N 2.158 122.752 120.570 0.039 0.000 2.662 208 I HA 0.234 4.398 4.170 -0.010 0.000 0.291 208 I C 0.356 176.508 176.117 0.058 0.000 1.046 208 I CA -0.631 60.691 61.300 0.036 0.000 1.361 208 I CB 1.102 39.116 38.000 0.023 0.000 1.429 208 I HN 0.235 nan 8.210 nan 0.000 0.558 209 E N 4.648 124.876 120.200 0.046 0.000 2.414 209 E HA -0.119 4.225 4.350 -0.010 0.000 0.263 209 E C 0.213 176.869 176.600 0.094 0.000 1.000 209 E CA 0.073 56.514 56.400 0.070 0.000 0.914 209 E CB 0.636 30.361 29.700 0.042 0.000 0.948 209 E HN 0.609 nan 8.360 nan 0.000 0.444 210 F N 4.704 124.658 119.950 0.006 0.000 2.134 210 F HA -0.176 4.345 4.527 -0.010 0.000 0.299 210 F C 1.487 177.292 175.800 0.008 0.000 1.097 210 F CA 1.621 59.626 58.000 0.008 0.000 1.264 210 F CB 0.225 39.230 39.000 0.009 0.000 1.001 210 F HN 0.581 nan 8.300 nan 0.000 0.479 211 D N 0.151 120.544 120.400 -0.011 0.000 2.264 211 D HA -0.126 4.508 4.640 -0.010 0.000 0.208 211 D C 2.076 178.288 176.300 -0.147 0.000 0.966 211 D CA 0.826 54.758 54.000 -0.114 0.000 0.864 211 D CB -0.137 40.673 40.800 0.017 0.000 0.933 211 D HN 0.393 nan 8.370 nan 0.000 0.499 212 K N 0.048 120.387 120.400 -0.103 0.000 2.062 212 K HA -0.071 4.243 4.320 -0.010 0.000 0.205 212 K C 2.001 178.525 176.600 -0.127 0.000 1.051 212 K CA 0.219 56.456 56.287 -0.084 0.000 0.941 212 K CB 0.003 32.478 32.500 -0.042 0.000 0.719 212 K HN -0.004 nan 8.250 nan 0.000 0.440 213 L N 2.073 123.189 121.223 -0.178 0.000 2.005 213 L HA -0.164 4.170 4.340 -0.010 0.000 0.207 213 L C 2.251 178.958 176.870 -0.271 0.000 1.072 213 L CA 1.835 56.559 54.840 -0.194 0.000 0.744 213 L CB -0.449 41.499 42.059 -0.185 0.000 0.895 213 L HN 0.010 nan 8.230 nan 0.000 0.433 214 K N -0.870 119.234 120.400 -0.493 0.000 2.063 214 K HA -0.167 4.147 4.320 -0.010 0.000 0.208 214 K C 1.910 178.380 176.600 -0.216 0.000 1.048 214 K CA 1.555 57.577 56.287 -0.442 0.000 0.928 214 K CB -0.644 31.464 32.500 -0.653 0.000 0.713 214 K HN 0.494 nan 8.250 nan 0.000 0.442 215 G N 0.726 109.420 108.800 -0.176 0.000 2.443 215 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.219 215 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.219 215 G C 1.329 176.181 174.900 -0.080 0.000 1.131 215 G CA 0.773 45.812 45.100 -0.102 0.000 0.775 215 G HN 0.325 nan 8.290 nan 0.000 0.547 216 M N 0.178 119.726 119.600 -0.087 0.000 2.466 216 M HA 0.333 4.807 4.480 -0.010 0.000 0.265 216 M C 1.964 178.231 176.300 -0.055 0.000 1.122 216 M CA 0.918 56.181 55.300 -0.062 0.000 1.157 216 M CB 0.209 32.776 32.600 -0.055 0.000 1.352 216 M HN 0.333 nan 8.290 nan 0.000 0.464 217 I N -3.549 116.982 120.570 -0.066 0.000 4.240 217 I HA 0.567 4.731 4.170 -0.010 0.000 0.331 217 I C 0.493 176.583 176.117 -0.045 0.000 1.381 217 I CA -0.096 61.177 61.300 -0.045 0.000 1.136 217 I CB 0.041 38.024 38.000 -0.029 0.000 1.137 217 I HN 0.241 nan 8.210 nan 0.000 0.411 218 G N 2.229 110.990 108.800 -0.066 0.000 2.692 218 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.686 218 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.686 218 G C 0.115 174.986 174.900 -0.049 0.000 1.243 218 G CA 0.152 45.221 45.100 -0.052 0.000 0.782 218 G HN 0.462 nan 8.290 nan 0.000 0.625 219 E N 0.460 120.647 120.200 -0.021 0.000 2.070 219 E HA -0.159 4.185 4.350 -0.010 0.000 0.197 219 E C 2.825 179.494 176.600 0.114 0.000 1.004 219 E CA 2.394 58.826 56.400 0.053 0.000 0.805 219 E CB -0.188 29.564 29.700 0.087 0.000 0.744 219 E HN 1.088 nan 8.360 nan 0.000 0.451 220 A N 0.753 123.616 122.820 0.071 0.000 1.873 220 A HA -0.178 4.136 4.320 -0.010 0.000 0.215 220 A C 2.086 179.735 177.584 0.109 0.000 1.186 220 A CA 1.710 53.794 52.037 0.078 0.000 0.616 220 A CB -0.357 18.656 19.000 0.021 0.000 0.823 220 A HN 0.118 nan 8.150 nan 0.000 0.442 221 K N -0.484 119.959 120.400 0.071 0.000 2.148 221 K HA 0.058 4.372 4.320 -0.010 0.000 0.204 221 K C 2.098 178.804 176.600 0.176 0.000 1.050 221 K CA 0.972 57.330 56.287 0.118 0.000 0.942 221 K CB -0.236 32.294 32.500 0.049 0.000 0.724 221 K HN 0.425 nan 8.250 nan 0.000 0.446 222 A N 1.137 124.024 122.820 0.112 0.000 1.873 222 A HA -0.165 4.149 4.320 -0.010 0.000 0.215 222 A C 1.806 179.550 177.584 0.267 0.000 1.186 222 A CA 1.471 53.578 52.037 0.116 0.000 0.616 222 A CB -0.290 18.662 19.000 -0.080 0.000 0.823 222 A HN 0.184 nan 8.150 nan 0.000 0.442 223 K N -1.628 118.964 120.400 0.319 0.000 2.103 223 K HA -0.186 4.128 4.320 -0.010 0.000 0.207 223 K C 1.962 178.705 176.600 0.239 0.000 1.048 223 K CA 1.745 58.200 56.287 0.279 0.000 0.930 223 K CB -0.394 32.236 32.500 0.217 0.000 0.716 223 K HN 0.629 nan 8.250 nan 0.000 0.444 224 Y N 1.801 122.171 120.300 0.117 0.000 2.089 224 Y HA -0.213 4.331 4.550 -0.011 0.000 0.282 224 Y C 1.819 177.778 175.900 0.099 0.000 1.139 224 Y CA 1.397 59.568 58.100 0.120 0.000 1.123 224 Y CB -0.454 38.053 38.460 0.079 0.000 0.980 224 Y HN -0.080 nan 8.280 nan 0.000 0.493 225 L N -0.250 120.976 121.223 0.005 0.000 2.012 225 L HA -0.257 4.077 4.340 -0.010 0.000 0.210 225 L C 2.543 179.376 176.870 -0.061 0.000 1.073 225 L CA 1.753 56.509 54.840 -0.140 0.000 0.748 225 L CB -0.640 41.421 42.059 0.004 0.000 0.891 225 L HN 0.323 nan 8.230 nan 0.000 0.431 226 I N -0.303 120.295 120.570 0.046 0.000 2.226 226 I HA -0.310 3.854 4.170 -0.010 0.000 0.245 226 I C 2.847 178.987 176.117 0.039 0.000 1.100 226 I CA 1.600 62.937 61.300 0.061 0.000 1.374 226 I CB -0.335 37.737 38.000 0.121 0.000 1.057 226 I HN 0.375 nan 8.210 nan 0.000 0.413 227 S N 1.334 117.067 115.700 0.054 0.000 2.382 227 S HA -0.162 4.302 4.470 -0.010 0.000 0.228 227 S C 2.024 176.670 174.600 0.077 0.000 1.027 227 S CA 1.026 59.272 58.200 0.076 0.000 0.991 227 S CB -0.809 62.469 63.200 0.130 0.000 0.823 227 S HN 0.412 nan 8.310 nan 0.000 0.469 228 L N 1.200 122.418 121.223 -0.009 0.000 2.056 228 L HA 0.021 4.355 4.340 -0.010 0.000 0.207 228 L C 3.199 180.097 176.870 0.046 0.000 1.078 228 L CA 1.155 55.985 54.840 -0.018 0.000 0.749 228 L CB -0.741 41.151 42.059 -0.278 0.000 0.901 228 L HN 0.498 nan 8.230 nan 0.000 0.433 229 A N -0.148 122.677 122.820 0.009 0.000 1.969 229 A HA -0.162 4.152 4.320 -0.010 0.000 0.218 229 A C 2.258 179.859 177.584 0.028 0.000 1.169 229 A CA 1.167 53.220 52.037 0.026 0.000 0.635 229 A CB -0.404 18.605 19.000 0.015 0.000 0.810 229 A HN 0.313 nan 8.150 nan 0.000 0.445 230 R N -0.873 119.645 120.500 0.030 0.000 2.323 230 R HA -0.021 4.313 4.340 -0.010 0.000 0.198 230 R C 0.028 176.344 176.300 0.028 0.000 0.988 230 R CA 0.570 56.685 56.100 0.024 0.000 1.041 230 R CB -0.084 30.228 30.300 0.021 0.000 0.926 230 R HN 0.449 nan 8.270 nan 0.000 0.476 231 D N 1.017 121.444 120.400 0.045 0.000 2.837 231 D HA -0.185 4.449 4.640 -0.010 0.000 0.230 231 D C -0.453 175.886 176.300 0.064 0.000 1.152 231 D CA 1.068 55.096 54.000 0.048 0.000 0.736 231 D CB -0.874 39.926 40.800 -0.001 0.000 1.084 231 D HN 0.473 nan 8.370 nan 0.000 0.429 232 E N -0.671 119.578 120.200 0.081 0.000 2.624 232 E HA 0.022 4.365 4.350 -0.010 0.000 0.210 232 E C -0.045 176.612 176.600 0.094 0.000 0.997 232 E CA -0.554 55.885 56.400 0.066 0.000 0.999 232 E CB 0.432 30.151 29.700 0.033 0.000 1.040 232 E HN 0.394 nan 8.360 nan 0.000 0.469 233 Y N 3.031 123.347 120.300 0.026 0.000 2.605 233 Y HA -0.008 4.535 4.550 -0.011 0.000 0.336 233 Y C -0.114 175.807 175.900 0.035 0.000 1.111 233 Y CA 0.070 58.186 58.100 0.027 0.000 1.422 233 Y CB 0.194 38.669 38.460 0.024 0.000 1.193 233 Y HN -0.046 nan 8.280 nan 0.000 0.526 234 N N 6.074 124.499 118.700 -0.458 0.000 2.573 234 N HA 0.156 4.890 4.740 -0.010 0.000 0.262 234 N C -1.819 173.383 175.510 -0.513 0.000 1.029 234 N CA -0.373 52.458 53.050 -0.364 0.000 0.882 234 N CB 0.847 39.239 38.487 -0.159 0.000 1.204 234 N HN 0.624 nan 8.380 nan 0.000 0.519 235 E N 3.525 123.397 120.200 -0.546 0.000 2.283 235 E HA 0.382 4.726 4.350 -0.010 0.000 0.258 235 E C -2.419 174.084 176.600 -0.161 0.000 0.893 235 E CA -1.483 54.701 56.400 -0.359 0.000 0.798 235 E CB 2.485 31.948 29.700 -0.393 0.000 1.242 235 E HN 0.536 nan 8.360 nan 0.000 0.414 236 P HA 0.215 nan 4.420 nan 0.000 0.272 236 P C 0.065 177.342 177.300 -0.037 0.000 1.223 236 P CA -0.568 62.502 63.100 -0.049 0.000 0.784 236 P CB 0.956 32.633 31.700 -0.038 0.000 0.923 237 I N 3.112 123.680 120.570 -0.003 0.000 2.517 237 I HA 0.070 4.234 4.170 -0.010 0.000 0.285 237 I C 1.288 177.417 176.117 0.020 0.000 1.106 237 I CA 0.438 61.748 61.300 0.015 0.000 1.402 237 I CB -0.141 37.901 38.000 0.070 0.000 1.399 237 I HN 0.310 nan 8.210 nan 0.000 0.535 238 R N 3.168 123.678 120.500 0.015 0.000 2.670 238 R HA 0.624 4.958 4.340 -0.010 0.000 0.289 238 R C -0.651 175.672 176.300 0.038 0.000 0.965 238 R CA -0.855 55.257 56.100 0.020 0.000 0.899 238 R CB 0.527 30.828 30.300 0.003 0.000 1.173 238 R HN 0.363 nan 8.270 nan 0.000 0.456 239 T N 2.920 117.497 114.554 0.039 0.000 2.829 239 T HA 0.049 4.393 4.350 -0.010 0.000 0.293 239 T C 0.133 174.860 174.700 0.045 0.000 0.970 239 T CA 0.148 62.276 62.100 0.046 0.000 1.168 239 T CB 0.095 68.987 68.868 0.040 0.000 0.911 239 T HN 0.244 nan 8.240 nan 0.000 0.535 240 R N 2.313 122.845 120.500 0.054 0.000 2.346 240 R HA 0.543 4.877 4.340 -0.010 0.000 0.311 240 R C -0.855 175.480 176.300 0.057 0.000 0.983 240 R CA -0.627 55.505 56.100 0.052 0.000 0.880 240 R CB 1.370 31.704 30.300 0.058 0.000 1.100 240 R HN 0.376 nan 8.270 nan 0.000 0.453 241 V N 3.764 123.714 119.914 0.060 0.000 2.459 241 V HA 0.331 4.445 4.120 -0.010 0.000 0.295 241 V C 0.330 176.486 176.094 0.102 0.000 1.029 241 V CA -0.940 61.408 62.300 0.079 0.000 0.874 241 V CB 1.660 33.533 31.823 0.083 0.000 0.985 241 V HN 0.668 nan 8.190 nan 0.000 0.438 242 R N 2.884 123.464 120.500 0.132 0.000 2.484 242 R HA 0.103 4.437 4.340 -0.010 0.000 0.293 242 R C 0.999 177.453 176.300 0.257 0.000 1.023 242 R CA 0.413 56.620 56.100 0.178 0.000 1.037 242 R CB 0.358 30.771 30.300 0.187 0.000 0.951 242 R HN 0.644 nan 8.270 nan 0.000 0.418 243 K N 0.832 121.302 120.400 0.116 0.000 2.348 243 K HA 0.064 4.378 4.320 -0.010 0.000 0.194 243 K C 0.049 176.477 176.600 -0.287 0.000 1.052 243 K CA 0.447 56.688 56.287 -0.076 0.000 1.004 243 K CB 0.675 33.127 32.500 -0.081 0.000 0.873 243 K HN 0.656 nan 8.250 nan 0.000 0.523 244 S N 0.061 115.749 115.700 -0.020 0.000 2.550 244 S HA 0.620 5.084 4.470 -0.010 0.000 0.270 244 S C -1.074 173.672 174.600 0.244 0.000 1.145 244 S CA -0.944 57.264 58.200 0.014 0.000 0.852 244 S CB 1.624 64.791 63.200 -0.054 0.000 1.119 244 S HN 0.033 nan 8.310 nan 0.000 0.465 245 I N 1.226 122.001 120.570 0.341 0.000 2.619 245 I HA 0.800 4.964 4.170 -0.010 0.000 0.292 245 I C 0.344 176.631 176.117 0.282 0.000 1.100 245 I CA -0.065 61.400 61.300 0.276 0.000 1.043 245 I CB 2.330 40.475 38.000 0.242 0.000 1.239 245 I HN 1.136 nan 8.210 nan 0.000 0.420 246 G N 3.536 112.463 108.800 0.212 0.000 2.600 246 G HA2 0.784 4.737 3.960 -0.010 0.000 0.293 246 G HA3 0.784 4.737 3.960 -0.010 0.000 0.293 246 G C -2.086 172.917 174.900 0.171 0.000 1.408 246 G CA -0.705 44.527 45.100 0.220 0.000 0.782 246 G HN 0.496 nan 8.290 nan 0.000 0.482 247 R N -0.717 119.880 120.500 0.162 0.000 2.535 247 R HA 0.665 4.999 4.340 -0.010 0.000 0.274 247 R C -1.832 174.533 176.300 0.109 0.000 1.090 247 R CA -0.600 55.582 56.100 0.136 0.000 0.930 247 R CB 1.038 31.436 30.300 0.163 0.000 1.223 247 R HN 0.523 nan 8.270 nan 0.000 0.441 248 I N 5.302 125.922 120.570 0.083 0.000 2.498 248 I HA 0.534 4.698 4.170 -0.010 0.000 0.290 248 I C -0.292 175.858 176.117 0.056 0.000 1.032 248 I CA -1.312 60.024 61.300 0.059 0.000 1.073 248 I CB 2.130 40.152 38.000 0.036 0.000 1.251 248 I HN 0.519 nan 8.210 nan 0.000 0.426 249 V N 1.350 121.294 119.914 0.050 0.000 2.919 249 V HA 0.651 4.765 4.120 -0.010 0.000 0.316 249 V C -0.071 176.007 176.094 -0.028 0.000 1.077 249 V CA -0.438 61.888 62.300 0.044 0.000 0.977 249 V CB 1.705 33.596 31.823 0.114 0.000 1.039 249 V HN 0.682 nan 8.190 nan 0.000 0.441 250 T N 4.829 119.359 114.554 -0.040 0.000 2.845 250 T HA 0.563 4.907 4.350 -0.010 0.000 0.288 250 T C 0.059 174.631 174.700 -0.215 0.000 0.980 250 T CA -0.287 61.752 62.100 -0.102 0.000 1.071 250 T CB 0.976 69.809 68.868 -0.058 0.000 0.941 250 T HN 0.698 nan 8.240 nan 0.000 0.487 251 M N 2.093 121.465 119.600 -0.381 0.000 2.283 251 M HA 0.329 4.803 4.480 -0.010 0.000 0.314 251 M C 1.618 177.759 176.300 -0.265 0.000 1.153 251 M CA -0.751 54.119 55.300 -0.716 0.000 1.084 251 M CB 0.724 32.803 32.600 -0.869 0.000 1.468 251 M HN 0.455 nan 8.290 nan 0.000 0.474 252 K N 1.279 121.616 120.400 -0.106 0.000 2.097 252 K HA -0.071 4.243 4.320 -0.010 0.000 0.206 252 K C 0.126 176.734 176.600 0.013 0.000 1.049 252 K CA 1.439 57.751 56.287 0.042 0.000 0.933 252 K CB 0.260 32.846 32.500 0.143 0.000 0.717 252 K HN 0.686 nan 8.250 nan 0.000 0.442 253 R N -0.780 119.707 120.500 -0.021 0.000 2.707 253 R HA 0.391 4.725 4.340 -0.010 0.000 0.272 253 R C -1.132 175.140 176.300 -0.046 0.000 1.011 253 R CA -1.000 55.094 56.100 -0.010 0.000 0.893 253 R CB 0.387 30.698 30.300 0.020 0.000 1.233 253 R HN -0.230 nan 8.270 nan 0.000 0.464 254 N N 0.555 119.237 118.700 -0.030 0.000 2.441 254 N HA 0.196 4.930 4.740 -0.010 0.000 0.251 254 N C -0.753 174.741 175.510 -0.027 0.000 1.242 254 N CA 0.230 53.257 53.050 -0.038 0.000 0.898 254 N CB 1.294 39.769 38.487 -0.021 0.000 1.100 254 N HN 0.621 nan 8.380 nan 0.000 0.443 255 S N 0.367 116.047 115.700 -0.032 0.000 2.615 255 S HA 0.548 5.012 4.470 -0.010 0.000 0.269 255 S C -0.273 174.318 174.600 -0.014 0.000 1.161 255 S CA -0.685 57.506 58.200 -0.015 0.000 0.817 255 S CB 1.124 64.322 63.200 -0.005 0.000 1.131 255 S HN 0.612 nan 8.310 nan 0.000 0.467 256 R N 0.564 121.061 120.500 -0.005 0.000 2.539 256 R HA 0.247 4.581 4.340 -0.010 0.000 0.342 256 R C -0.234 176.067 176.300 0.000 0.000 0.941 256 R CA -0.275 55.822 56.100 -0.004 0.000 1.146 256 R CB 0.311 30.610 30.300 -0.003 0.000 1.541 256 R HN 0.584 nan 8.270 nan 0.000 0.525 257 N N 2.176 120.879 118.700 0.005 0.000 2.420 257 N HA -0.030 4.704 4.740 -0.010 0.000 0.262 257 N C 0.996 176.509 175.510 0.004 0.000 1.144 257 N CA 0.028 53.083 53.050 0.008 0.000 0.952 257 N CB 1.255 39.751 38.487 0.014 0.000 1.081 257 N HN 0.045 nan 8.380 nan 0.000 0.480 258 L N 4.852 126.076 121.223 0.001 0.000 1.990 258 L HA -0.144 4.190 4.340 -0.010 0.000 0.213 258 L C 1.905 178.761 176.870 -0.024 0.000 1.072 258 L CA 1.885 56.719 54.840 -0.009 0.000 0.755 258 L CB -0.363 41.697 42.059 0.001 0.000 0.889 258 L HN 0.569 nan 8.230 nan 0.000 0.432 259 E N -0.422 119.773 120.200 -0.009 0.000 2.268 259 E HA -0.256 4.088 4.350 -0.010 0.000 0.195 259 E C 2.048 178.636 176.600 -0.020 0.000 0.995 259 E CA 1.193 57.585 56.400 -0.014 0.000 0.836 259 E CB -0.042 29.663 29.700 0.008 0.000 0.763 259 E HN 0.726 nan 8.360 nan 0.000 0.491 260 E N 0.431 120.635 120.200 0.006 0.000 2.112 260 E HA -0.059 4.285 4.350 -0.010 0.000 0.190 260 E C 2.055 178.713 176.600 0.096 0.000 0.979 260 E CA 0.359 56.785 56.400 0.043 0.000 0.814 260 E CB 0.068 29.803 29.700 0.058 0.000 0.762 260 E HN 0.166 nan 8.360 nan 0.000 0.460 261 I N 0.898 121.503 120.570 0.059 0.000 2.439 261 I HA -0.190 3.974 4.170 -0.010 0.000 0.251 261 I C 2.325 178.435 176.117 -0.012 0.000 1.139 261 I CA 0.623 61.978 61.300 0.093 0.000 1.438 261 I CB -0.133 37.871 38.000 0.007 0.000 1.085 261 I HN 0.029 nan 8.210 nan 0.000 0.427 262 K N 0.859 121.145 120.400 -0.191 0.000 2.059 262 K HA -0.213 4.101 4.320 -0.010 0.000 0.212 262 K C -0.409 175.782 176.600 -0.682 0.000 1.050 262 K CA 1.944 57.890 56.287 -0.568 0.000 0.927 262 K CB -1.379 30.784 32.500 -0.561 0.000 0.714 262 K HN 0.277 nan 8.250 nan 0.000 0.447 263 P HA -0.136 nan 4.420 nan 0.000 0.220 263 P C 0.783 177.958 177.300 -0.208 0.000 1.148 263 P CA 1.211 64.161 63.100 -0.250 0.000 0.803 263 P CB -0.022 31.520 31.700 -0.264 0.000 0.782 264 Y N -1.153 119.088 120.300 -0.098 0.000 2.220 264 Y HA -0.086 4.458 4.550 -0.010 0.000 0.291 264 Y C 2.221 178.098 175.900 -0.038 0.000 1.129 264 Y CA 0.638 58.713 58.100 -0.042 0.000 1.161 264 Y CB -1.290 37.146 38.460 -0.040 0.000 0.997 264 Y HN -0.136 nan 8.280 nan 0.000 0.522 265 L N -0.870 120.375 121.223 0.037 0.000 2.046 265 L HA -0.199 4.135 4.340 -0.010 0.000 0.208 265 L C 1.857 178.783 176.870 0.094 0.000 1.077 265 L CA 1.768 56.613 54.840 0.007 0.000 0.747 265 L CB -0.944 41.048 42.059 -0.112 0.000 0.896 265 L HN 0.065 nan 8.230 nan 0.000 0.432 266 F N -0.067 119.841 119.950 -0.070 0.000 2.186 266 F HA -0.064 4.457 4.527 -0.010 0.000 0.299 266 F C 2.790 178.540 175.800 -0.083 0.000 1.090 266 F CA 1.290 59.163 58.000 -0.212 0.000 1.307 266 F CB -1.141 37.806 39.000 -0.089 0.000 1.019 266 F HN 0.151 nan 8.300 nan 0.000 0.489 267 R N 0.474 121.083 120.500 0.181 0.000 2.081 267 R HA -0.104 4.230 4.340 -0.010 0.000 0.235 267 R C 2.337 178.726 176.300 0.149 0.000 1.131 267 R CA 1.280 57.464 56.100 0.139 0.000 0.960 267 R CB -0.407 29.952 30.300 0.098 0.000 0.856 267 R HN 0.182 nan 8.270 nan 0.000 0.436 268 A N 0.868 123.783 122.820 0.158 0.000 1.933 268 A HA -0.142 4.172 4.320 -0.010 0.000 0.218 268 A C 2.101 179.826 177.584 0.236 0.000 1.175 268 A CA 1.354 53.497 52.037 0.177 0.000 0.628 268 A CB -0.450 18.644 19.000 0.156 0.000 0.814 268 A HN 0.364 nan 8.150 nan 0.000 0.444 269 I N -0.736 119.967 120.570 0.222 0.000 2.202 269 I HA -0.176 3.988 4.170 -0.010 0.000 0.242 269 I C 2.508 178.801 176.117 0.293 0.000 1.091 269 I CA 1.052 62.536 61.300 0.307 0.000 1.368 269 I CB -0.372 37.671 38.000 0.071 0.000 1.058 269 I HN 0.256 nan 8.210 nan 0.000 0.410 270 E N 1.065 121.379 120.200 0.191 0.000 2.038 270 E HA -0.254 4.090 4.350 -0.010 0.000 0.195 270 E C 2.046 178.783 176.600 0.230 0.000 1.000 270 E CA 1.490 58.011 56.400 0.200 0.000 0.803 270 E CB -0.333 29.459 29.700 0.153 0.000 0.750 270 E HN 0.519 nan 8.360 nan 0.000 0.448 271 E N 0.384 120.704 120.200 0.199 0.000 2.085 271 E HA -0.126 4.218 4.350 -0.010 0.000 0.194 271 E C 2.218 178.968 176.600 0.251 0.000 0.994 271 E CA 1.247 57.774 56.400 0.212 0.000 0.801 271 E CB -0.035 29.764 29.700 0.165 0.000 0.743 271 E HN 0.042 nan 8.360 nan 0.000 0.453 272 S N -0.060 115.792 115.700 0.253 0.000 2.368 272 S HA -0.166 4.298 4.470 -0.010 0.000 0.225 272 S C 1.691 176.314 174.600 0.038 0.000 1.030 272 S CA 1.023 59.348 58.200 0.209 0.000 0.999 272 S CB -0.294 63.140 63.200 0.390 0.000 0.844 272 S HN 0.321 nan 8.310 nan 0.000 0.459 273 Y N -0.213 120.081 120.300 -0.010 0.000 2.293 273 Y HA -0.131 4.414 4.550 -0.009 0.000 0.291 273 Y C 2.286 178.186 175.900 0.001 0.000 1.137 273 Y CA 1.382 59.432 58.100 -0.084 0.000 1.202 273 Y CB -0.362 38.055 38.460 -0.071 0.000 0.990 273 Y HN 0.352 nan 8.280 nan 0.000 0.537 274 Y N 1.064 121.419 120.300 0.091 0.000 2.181 274 Y HA -0.217 4.328 4.550 -0.009 0.000 0.288 274 Y C 2.037 177.933 175.900 -0.007 0.000 1.146 274 Y CA 1.593 59.718 58.100 0.042 0.000 1.164 274 Y CB -0.335 38.153 38.460 0.048 0.000 0.982 274 Y HN -0.091 nan 8.280 nan 0.000 0.515 275 K N 0.100 120.457 120.400 -0.072 0.000 2.148 275 K HA -0.094 4.220 4.320 -0.010 0.000 0.204 275 K C 1.918 178.394 176.600 -0.207 0.000 1.050 275 K CA 1.242 57.427 56.287 -0.171 0.000 0.942 275 K CB -0.313 32.180 32.500 -0.012 0.000 0.724 275 K HN 0.366 nan 8.250 nan 0.000 0.446 276 L N 1.535 122.620 121.223 -0.231 0.000 2.549 276 L HA -0.111 4.223 4.340 -0.010 0.000 0.230 276 L C 0.512 177.198 176.870 -0.306 0.000 1.162 276 L CA 0.266 54.910 54.840 -0.327 0.000 0.834 276 L CB -0.621 41.152 42.059 -0.477 0.000 0.947 276 L HN 0.256 nan 8.230 nan 0.000 0.452 277 D N 2.132 122.378 120.400 -0.257 0.000 8.133 277 D HA -0.237 4.397 4.640 -0.010 0.000 0.154 277 D C 0.650 176.836 176.300 -0.190 0.000 1.258 277 D CA 0.616 54.488 54.000 -0.215 0.000 0.886 277 D CB 0.204 40.869 40.800 -0.224 0.000 1.696 277 D HN 0.225 nan 8.370 nan 0.000 0.965 278 K N 0.307 120.607 120.400 -0.167 0.000 3.610 278 K HA -0.232 4.082 4.320 -0.010 0.000 0.283 278 K C 0.353 176.846 176.600 -0.179 0.000 1.210 278 K CA 0.906 57.110 56.287 -0.139 0.000 1.026 278 K CB -1.324 31.116 32.500 -0.100 0.000 1.295 278 K HN 0.580 nan 8.250 nan 0.000 0.468 279 R N 1.093 121.415 120.500 -0.297 0.000 2.389 279 R HA 0.272 4.606 4.340 -0.010 0.000 0.295 279 R C 0.474 176.583 176.300 -0.319 0.000 1.075 279 R CA -0.202 55.650 56.100 -0.414 0.000 1.005 279 R CB 0.465 30.238 30.300 -0.878 0.000 0.987 279 R HN -0.036 nan 8.270 nan 0.000 0.452 280 I N 5.706 126.194 120.570 -0.137 0.000 2.330 280 I HA 0.283 4.447 4.170 -0.010 0.000 0.289 280 I C -2.016 174.190 176.117 0.148 0.000 1.001 280 I CA -3.088 58.199 61.300 -0.022 0.000 1.193 280 I CB 1.208 39.227 38.000 0.031 0.000 1.345 280 I HN 0.386 nan 8.210 nan 0.000 0.461 281 P HA 0.320 nan 4.420 nan 0.000 0.281 281 P C -0.207 177.250 177.300 0.260 0.000 1.249 281 P CA -0.475 62.859 63.100 0.390 0.000 0.810 281 P CB 1.794 33.769 31.700 0.458 0.000 1.008 282 K N 0.323 120.857 120.400 0.223 0.000 2.360 282 K HA 0.368 4.682 4.320 -0.010 0.000 0.196 282 K C 0.569 177.312 176.600 0.239 0.000 1.049 282 K CA 0.031 56.426 56.287 0.180 0.000 1.049 282 K CB 0.840 33.412 32.500 0.120 0.000 0.881 282 K HN 0.501 nan 8.250 nan 0.000 0.542 283 A N 1.657 124.615 122.820 0.230 0.000 2.386 283 A HA 0.682 4.996 4.320 -0.010 0.000 0.311 283 A C -1.299 176.410 177.584 0.208 0.000 1.068 283 A CA -0.702 51.450 52.037 0.192 0.000 0.743 283 A CB 1.228 20.299 19.000 0.119 0.000 1.258 283 A HN 0.230 nan 8.150 nan 0.000 0.429 284 I N 1.537 122.147 120.570 0.066 0.000 2.647 284 I HA 0.570 4.734 4.170 -0.010 0.000 0.295 284 I C -1.457 174.475 176.117 -0.308 0.000 1.078 284 I CA -0.453 60.760 61.300 -0.144 0.000 1.048 284 I CB 1.713 39.689 38.000 -0.040 0.000 1.239 284 I HN 0.755 nan 8.210 nan 0.000 0.421 285 H N 5.905 124.820 119.070 -0.259 0.000 2.667 285 H HA 0.406 4.956 4.556 -0.010 0.000 0.353 285 H C -1.153 174.075 175.328 -0.166 0.000 1.072 285 H CA -0.629 55.327 56.048 -0.154 0.000 1.214 285 H CB 2.613 32.301 29.762 -0.124 0.000 1.600 285 H HN 0.299 nan 8.280 nan 0.000 0.527 286 V N 4.210 124.111 119.914 -0.022 0.000 2.439 286 V HA 0.168 4.282 4.120 -0.010 0.000 0.282 286 V C 0.047 176.148 176.094 0.012 0.000 1.039 286 V CA -0.523 61.767 62.300 -0.016 0.000 0.913 286 V CB 1.566 33.385 31.823 -0.006 0.000 0.983 286 V HN 0.417 nan 8.190 nan 0.000 0.460 287 V N 4.521 124.439 119.914 0.006 0.000 2.487 287 V HA 0.818 4.932 4.120 -0.010 0.000 0.298 287 V C 0.197 176.291 176.094 -0.001 0.000 1.028 287 V CA -0.515 61.789 62.300 0.006 0.000 0.860 287 V CB 1.619 33.442 31.823 0.001 0.000 0.991 287 V HN 0.966 nan 8.190 nan 0.000 0.427 288 A N 4.386 127.203 122.820 -0.005 0.000 2.350 288 A HA 0.906 5.220 4.320 -0.010 0.000 0.324 288 A C -0.910 176.666 177.584 -0.014 0.000 1.118 288 A CA -0.613 51.417 52.037 -0.013 0.000 0.783 288 A CB 1.830 20.822 19.000 -0.014 0.000 1.236 288 A HN 0.666 nan 8.150 nan 0.000 0.457 289 V N 2.553 122.455 119.914 -0.021 0.000 2.378 289 V HA 0.458 4.572 4.120 -0.010 0.000 0.288 289 V C 0.739 176.820 176.094 -0.023 0.000 1.016 289 V CA -0.174 62.114 62.300 -0.019 0.000 0.840 289 V CB 1.340 33.152 31.823 -0.019 0.000 0.994 289 V HN 1.121 nan 8.190 nan 0.000 0.431 290 T N 0.847 115.391 114.554 -0.018 0.000 2.788 290 T HA 0.187 4.531 4.350 -0.010 0.000 0.287 290 T C 1.295 175.986 174.700 -0.015 0.000 1.007 290 T CA 0.078 62.167 62.100 -0.017 0.000 1.005 290 T CB 0.823 69.683 68.868 -0.012 0.000 1.012 290 T HN 0.834 nan 8.240 nan 0.000 0.530 291 E N 0.965 121.157 120.200 -0.014 0.000 2.130 291 E HA -0.230 4.114 4.350 -0.010 0.000 0.196 291 E C 0.623 177.220 176.600 -0.004 0.000 0.998 291 E CA 1.593 57.987 56.400 -0.009 0.000 0.806 291 E CB -0.489 29.207 29.700 -0.006 0.000 0.738 291 E HN 0.843 nan 8.360 nan 0.000 0.459 292 D N 1.778 122.176 120.400 -0.004 0.000 2.538 292 D HA 0.068 4.702 4.640 -0.010 0.000 0.234 292 D C 0.732 177.030 176.300 -0.003 0.000 1.191 292 D CA -0.176 53.822 54.000 -0.002 0.000 0.828 292 D CB -0.209 40.590 40.800 -0.003 0.000 0.981 292 D HN 0.277 nan 8.370 nan 0.000 0.490 293 L N -0.936 120.284 121.223 -0.005 0.000 4.179 293 L HA -0.242 4.092 4.340 -0.010 0.000 0.418 293 L C -0.247 176.618 176.870 -0.008 0.000 1.168 293 L CA 0.647 55.483 54.840 -0.007 0.000 0.972 293 L CB -1.716 40.341 42.059 -0.004 0.000 2.005 293 L HN 0.098 nan 8.230 nan 0.000 0.935 294 D N 0.109 120.504 120.400 -0.009 0.000 2.329 294 D HA 0.605 5.239 4.640 -0.010 0.000 0.246 294 D C 0.259 176.553 176.300 -0.011 0.000 1.111 294 D CA -0.046 53.948 54.000 -0.010 0.000 0.941 294 D CB 1.066 41.860 40.800 -0.009 0.000 1.169 294 D HN 0.092 nan 8.370 nan 0.000 0.441 295 I N 1.593 122.156 120.570 -0.011 0.000 2.362 295 I HA 0.239 4.403 4.170 -0.010 0.000 0.289 295 I C -0.712 175.400 176.117 -0.010 0.000 0.994 295 I CA -0.687 60.606 61.300 -0.012 0.000 1.158 295 I CB 1.581 39.573 38.000 -0.014 0.000 1.315 295 I HN -0.052 nan 8.210 nan 0.000 0.451 296 V N 4.996 124.905 119.914 -0.007 0.000 2.513 296 V HA 0.700 4.814 4.120 -0.010 0.000 0.299 296 V C -0.138 175.958 176.094 0.003 0.000 1.035 296 V CA -0.485 61.813 62.300 -0.003 0.000 0.889 296 V CB 1.802 33.622 31.823 -0.004 0.000 0.988 296 V HN 0.806 nan 8.190 nan 0.000 0.440 297 S N 5.128 120.835 115.700 0.012 0.000 2.536 297 S HA 0.786 5.250 4.470 -0.010 0.000 0.271 297 S C -1.304 173.324 174.600 0.046 0.000 1.134 297 S CA -1.026 57.194 58.200 0.032 0.000 0.897 297 S CB 2.439 65.664 63.200 0.042 0.000 1.094 297 S HN 0.601 nan 8.310 nan 0.000 0.473 298 R N 1.490 122.012 120.500 0.037 0.000 2.628 298 R HA 0.775 5.109 4.340 -0.010 0.000 0.288 298 R C 0.063 176.316 176.300 -0.077 0.000 0.980 298 R CA -0.455 55.644 56.100 -0.002 0.000 0.891 298 R CB 1.677 31.964 30.300 -0.020 0.000 1.188 298 R HN 0.981 nan 8.270 nan 0.000 0.450 299 G N 0.675 109.350 108.800 -0.209 0.000 2.798 299 G HA2 0.738 4.692 3.960 -0.010 0.000 0.286 299 G HA3 0.738 4.692 3.960 -0.010 0.000 0.286 299 G C -1.391 173.269 174.900 -0.400 0.000 1.389 299 G CA -0.621 44.133 45.100 -0.575 0.000 0.894 299 G HN 0.390 nan 8.290 nan 0.000 0.488 300 R N -0.849 119.400 120.500 -0.419 0.000 2.566 300 R HA 0.596 4.930 4.340 -0.010 0.000 0.271 300 R C -1.480 174.644 176.300 -0.293 0.000 1.071 300 R CA -0.398 55.498 56.100 -0.340 0.000 0.915 300 R CB 1.934 32.014 30.300 -0.367 0.000 1.228 300 R HN 0.551 nan 8.270 nan 0.000 0.449 301 T N 4.244 118.620 114.554 -0.296 0.000 2.797 301 T HA 0.529 4.873 4.350 -0.010 0.000 0.279 301 T C -1.063 173.485 174.700 -0.252 0.000 0.991 301 T CA -0.207 61.807 62.100 -0.145 0.000 0.979 301 T CB 0.419 69.242 68.868 -0.075 0.000 0.943 301 T HN 0.268 nan 8.240 nan 0.000 0.444 302 F N 3.526 123.395 119.950 -0.135 0.000 2.483 302 F HA 0.422 4.943 4.527 -0.010 0.000 0.329 302 F C -1.254 174.394 175.800 -0.253 0.000 1.064 302 F CA -2.403 55.435 58.000 -0.269 0.000 0.986 302 F CB 1.311 39.953 39.000 -0.597 0.000 1.218 302 F HN 0.340 nan 8.300 nan 0.000 0.484 303 P HA -0.034 nan 4.420 nan 0.000 0.245 303 P C -0.546 176.796 177.300 0.071 0.000 1.212 303 P CA 1.057 64.183 63.100 0.043 0.000 0.774 303 P CB -0.133 31.629 31.700 0.105 0.000 0.999 304 H N -2.726 116.454 119.070 0.183 0.000 2.931 304 H HA 0.578 5.128 4.556 -0.010 0.000 0.331 304 H C -0.149 175.240 175.328 0.102 0.000 1.273 304 H CA -1.048 55.067 56.048 0.112 0.000 1.171 304 H CB 0.619 30.423 29.762 0.070 0.000 1.898 304 H HN -0.176 nan 8.280 nan 0.000 0.562 305 G N 0.369 109.305 108.800 0.226 0.000 2.491 305 G HA2 0.390 4.344 3.960 -0.010 0.000 0.242 305 G HA3 0.390 4.344 3.960 -0.010 0.000 0.242 305 G C -0.140 174.862 174.900 0.171 0.000 1.266 305 G CA -0.663 44.534 45.100 0.163 0.000 0.844 305 G HN 0.506 nan 8.290 nan 0.000 0.571 306 I N 1.698 122.331 120.570 0.105 0.000 2.325 306 I HA 0.180 4.344 4.170 -0.010 0.000 0.291 306 I C 0.911 177.110 176.117 0.136 0.000 1.019 306 I CA -0.418 60.914 61.300 0.052 0.000 1.302 306 I CB 1.353 39.432 38.000 0.133 0.000 1.401 306 I HN 0.534 nan 8.210 nan 0.000 0.485 307 S N 5.307 121.037 115.700 0.051 0.000 2.632 307 S HA 0.241 4.705 4.470 -0.010 0.000 0.267 307 S C 0.999 175.576 174.600 -0.038 0.000 1.276 307 S CA -0.737 57.480 58.200 0.029 0.000 0.998 307 S CB 1.781 64.957 63.200 -0.040 0.000 0.953 307 S HN 0.711 nan 8.310 nan 0.000 0.547 308 K N 0.591 120.832 120.400 -0.265 0.000 2.113 308 K HA -0.196 4.118 4.320 -0.010 0.000 0.208 308 K C 1.602 178.116 176.600 -0.144 0.000 1.047 308 K CA 1.966 57.906 56.287 -0.578 0.000 0.928 308 K CB -0.283 31.798 32.500 -0.699 0.000 0.716 308 K HN 0.744 nan 8.250 nan 0.000 0.446 309 E N -0.565 119.545 120.200 -0.149 0.000 2.072 309 E HA -0.113 4.231 4.350 -0.010 0.000 0.191 309 E C 1.889 178.491 176.600 0.003 0.000 0.985 309 E CA 1.724 58.053 56.400 -0.119 0.000 0.801 309 E CB -0.266 29.342 29.700 -0.153 0.000 0.750 309 E HN 0.242 nan 8.360 nan 0.000 0.452 310 T N 0.487 115.038 114.554 -0.004 0.000 2.867 310 T HA -0.079 4.265 4.350 -0.010 0.000 0.268 310 T C 1.945 176.720 174.700 0.125 0.000 1.057 310 T CA 1.071 63.183 62.100 0.020 0.000 1.136 310 T CB -0.291 68.510 68.868 -0.111 0.000 0.874 310 T HN 0.281 nan 8.240 nan 0.000 0.466 311 A N 0.391 123.320 122.820 0.183 0.000 1.902 311 A HA -0.087 4.227 4.320 -0.010 0.000 0.217 311 A C 2.015 179.764 177.584 0.274 0.000 1.181 311 A CA 1.319 53.562 52.037 0.344 0.000 0.623 311 A CB -1.009 18.295 19.000 0.507 0.000 0.818 311 A HN 0.568 nan 8.150 nan 0.000 0.443 312 Y N 1.106 121.429 120.300 0.039 0.000 2.145 312 Y HA -0.250 4.294 4.550 -0.010 0.000 0.286 312 Y C 3.247 179.200 175.900 0.087 0.000 1.145 312 Y CA 2.059 60.145 58.100 -0.023 0.000 1.148 312 Y CB -0.128 38.154 38.460 -0.295 0.000 0.981 312 Y HN 0.512 nan 8.280 nan 0.000 0.507 313 S N -0.577 115.262 115.700 0.231 0.000 2.371 313 S HA -0.178 4.286 4.470 -0.010 0.000 0.224 313 S C 1.823 176.544 174.600 0.201 0.000 1.029 313 S CA 1.251 59.568 58.200 0.195 0.000 0.978 313 S CB -0.365 62.917 63.200 0.136 0.000 0.833 313 S HN 0.368 nan 8.310 nan 0.000 0.466 314 E N 2.434 122.768 120.200 0.223 0.000 2.150 314 E HA -0.099 4.245 4.350 -0.010 0.000 0.193 314 E C 2.128 178.836 176.600 0.179 0.000 0.985 314 E CA 1.376 57.917 56.400 0.234 0.000 0.814 314 E CB -0.502 29.415 29.700 0.362 0.000 0.752 314 E HN 0.744 nan 8.360 nan 0.000 0.466 315 S N -0.993 114.821 115.700 0.190 0.000 2.402 315 S HA -0.119 4.345 4.470 -0.010 0.000 0.229 315 S C 2.080 176.761 174.600 0.134 0.000 1.021 315 S CA 1.125 59.412 58.200 0.145 0.000 0.974 315 S CB -0.572 62.727 63.200 0.164 0.000 0.800 315 S HN 0.121 nan 8.310 nan 0.000 0.484 316 V N 2.450 122.475 119.914 0.185 0.000 2.358 316 V HA -0.143 3.971 4.120 -0.010 0.000 0.246 316 V C 2.697 178.850 176.094 0.098 0.000 1.047 316 V CA 1.972 64.362 62.300 0.150 0.000 1.035 316 V CB -0.725 31.220 31.823 0.203 0.000 0.658 316 V HN 0.496 nan 8.190 nan 0.000 0.452 317 K N -0.075 120.387 120.400 0.104 0.000 2.057 317 K HA -0.123 4.191 4.320 -0.010 0.000 0.207 317 K C 2.098 178.725 176.600 0.045 0.000 1.049 317 K CA 1.376 57.706 56.287 0.071 0.000 0.931 317 K CB -0.321 32.224 32.500 0.076 0.000 0.714 317 K HN 0.371 nan 8.250 nan 0.000 0.440 318 L N 0.586 121.835 121.223 0.043 0.000 2.109 318 L HA -0.152 4.182 4.340 -0.010 0.000 0.207 318 L C 2.387 179.264 176.870 0.013 0.000 1.086 318 L CA 0.318 55.166 54.840 0.013 0.000 0.760 318 L CB -0.349 41.708 42.059 -0.003 0.000 0.910 318 L HN 0.151 nan 8.230 nan 0.000 0.437 319 L N -0.255 120.983 121.223 0.024 0.000 2.056 319 L HA -0.217 4.117 4.340 -0.010 0.000 0.207 319 L C 2.517 179.394 176.870 0.011 0.000 1.078 319 L CA 1.743 56.591 54.840 0.013 0.000 0.749 319 L CB -0.581 41.483 42.059 0.009 0.000 0.901 319 L HN 0.223 nan 8.230 nan 0.000 0.433 320 Q N -0.404 119.408 119.800 0.020 0.000 2.112 320 Q HA -0.306 4.028 4.340 -0.010 0.000 0.206 320 Q C 2.310 178.316 176.000 0.011 0.000 0.987 320 Q CA 2.222 58.036 55.803 0.018 0.000 0.858 320 Q CB -0.223 28.531 28.738 0.027 0.000 0.905 320 Q HN 0.515 nan 8.270 nan 0.000 0.420 321 K N 0.649 121.055 120.400 0.010 0.000 2.097 321 K HA -0.144 4.170 4.320 -0.010 0.000 0.206 321 K C 1.870 178.470 176.600 0.000 0.000 1.049 321 K CA 1.016 57.305 56.287 0.003 0.000 0.933 321 K CB -0.022 32.476 32.500 -0.003 0.000 0.717 321 K HN 0.148 nan 8.250 nan 0.000 0.442 322 I N 0.583 121.153 120.570 0.000 0.000 2.202 322 I HA -0.276 3.888 4.170 -0.010 0.000 0.242 322 I C 1.915 178.031 176.117 -0.002 0.000 1.091 322 I CA 0.569 61.868 61.300 -0.001 0.000 1.368 322 I CB -0.212 37.786 38.000 -0.002 0.000 1.058 322 I HN 0.163 nan 8.210 nan 0.000 0.410 323 L N 0.736 121.959 121.223 -0.000 0.000 2.042 323 L HA -0.235 4.099 4.340 -0.010 0.000 0.210 323 L C 2.472 179.342 176.870 0.001 0.000 1.076 323 L CA 1.859 56.699 54.840 -0.001 0.000 0.749 323 L CB -1.233 40.827 42.059 0.001 0.000 0.893 323 L HN 0.297 nan 8.230 nan 0.000 0.432 324 E N -0.541 119.661 120.200 0.002 0.000 2.051 324 E HA -0.223 4.121 4.350 -0.010 0.000 0.192 324 E C 1.781 178.381 176.600 0.000 0.000 0.991 324 E CA 1.452 57.853 56.400 0.002 0.000 0.799 324 E CB -0.082 29.620 29.700 0.003 0.000 0.748 324 E HN 0.577 nan 8.360 nan 0.000 0.449 325 E N 0.093 120.292 120.200 -0.001 0.000 2.489 325 E HA 0.029 4.373 4.350 -0.010 0.000 0.193 325 E C -0.081 176.517 176.600 -0.003 0.000 1.057 325 E CA 0.097 56.495 56.400 -0.002 0.000 0.866 325 E CB 0.407 30.105 29.700 -0.003 0.000 0.916 325 E HN 0.082 nan 8.360 nan 0.000 0.500 326 D N 0.377 120.775 120.400 -0.003 0.000 2.936 326 D HA 0.011 4.645 4.640 -0.010 0.000 0.238 326 D C 0.128 176.426 176.300 -0.004 0.000 1.248 326 D CA -0.060 53.938 54.000 -0.004 0.000 0.903 326 D CB 1.479 42.276 40.800 -0.005 0.000 1.544 326 D HN 0.080 nan 8.370 nan 0.000 0.543 327 E N 2.231 122.429 120.200 -0.003 0.000 2.385 327 E HA 0.069 4.413 4.350 -0.010 0.000 0.194 327 E C 0.240 176.837 176.600 -0.004 0.000 1.013 327 E CA -0.012 56.386 56.400 -0.003 0.000 0.866 327 E CB 0.459 30.158 29.700 -0.002 0.000 0.832 327 E HN 0.197 nan 8.360 nan 0.000 0.500 328 R N 1.716 122.213 120.500 -0.005 0.000 2.784 328 R HA 0.175 4.509 4.340 -0.010 0.000 0.266 328 R C 0.044 176.339 176.300 -0.008 0.000 1.044 328 R CA -0.070 56.026 56.100 -0.006 0.000 1.151 328 R CB 0.516 30.811 30.300 -0.007 0.000 1.037 328 R HN 0.013 nan 8.270 nan 0.000 0.478 329 K N 1.564 121.958 120.400 -0.009 0.000 2.237 329 K HA 0.206 4.520 4.320 -0.010 0.000 0.270 329 K C 0.038 176.626 176.600 -0.019 0.000 1.015 329 K CA -0.108 56.172 56.287 -0.013 0.000 0.949 329 K CB 0.663 33.156 32.500 -0.011 0.000 0.976 329 K HN 0.364 nan 8.250 nan 0.000 0.472 330 I N 2.591 123.145 120.570 -0.027 0.000 2.385 330 I HA 0.180 4.344 4.170 -0.010 0.000 0.294 330 I C 1.449 177.532 176.117 -0.056 0.000 0.988 330 I CA -0.150 61.128 61.300 -0.037 0.000 1.265 330 I CB 1.526 39.502 38.000 -0.039 0.000 1.388 330 I HN 0.687 nan 8.210 nan 0.000 0.480 331 R N 5.009 125.474 120.500 -0.058 0.000 2.121 331 R HA 0.288 4.622 4.340 -0.010 0.000 0.206 331 R C 0.232 176.468 176.300 -0.107 0.000 1.094 331 R CA 0.204 56.260 56.100 -0.073 0.000 1.055 331 R CB 0.583 30.857 30.300 -0.043 0.000 0.964 331 R HN 0.555 nan 8.270 nan 0.000 0.473 332 R N 0.332 120.784 120.500 -0.081 0.000 2.670 332 R HA 0.435 4.769 4.340 -0.010 0.000 0.289 332 R C -1.387 174.876 176.300 -0.063 0.000 0.965 332 R CA -0.813 55.238 56.100 -0.081 0.000 0.899 332 R CB 2.244 32.517 30.300 -0.045 0.000 1.173 332 R HN 0.042 nan 8.270 nan 0.000 0.456 333 I N 0.383 120.920 120.570 -0.056 0.000 2.686 333 I HA 0.738 4.902 4.170 -0.010 0.000 0.295 333 I C -0.604 175.522 176.117 0.015 0.000 1.114 333 I CA -0.127 61.160 61.300 -0.022 0.000 1.038 333 I CB 2.360 40.343 38.000 -0.027 0.000 1.238 333 I HN 0.768 nan 8.210 nan 0.000 0.420 334 G N 4.904 113.718 108.800 0.023 0.000 2.561 334 G HA2 0.657 4.611 3.960 -0.010 0.000 0.310 334 G HA3 0.657 4.611 3.960 -0.010 0.000 0.310 334 G C -1.770 173.149 174.900 0.032 0.000 1.292 334 G CA 0.020 45.149 45.100 0.048 0.000 0.811 334 G HN 1.205 nan 8.290 nan 0.000 0.482 335 V N -2.724 117.214 119.914 0.040 0.000 3.114 335 V HA 0.968 5.082 4.120 -0.010 0.000 0.308 335 V C -0.783 175.267 176.094 -0.073 0.000 1.168 335 V CA -1.261 61.004 62.300 -0.058 0.000 1.015 335 V CB 1.965 33.734 31.823 -0.090 0.000 1.050 335 V HN 1.054 nan 8.190 nan 0.000 0.433 336 R N 1.014 121.374 120.500 -0.233 0.000 2.621 336 R HA 0.770 5.104 4.340 -0.010 0.000 0.284 336 R C -2.104 174.010 176.300 -0.311 0.000 0.998 336 R CA -0.372 55.658 56.100 -0.118 0.000 0.895 336 R CB 1.903 32.170 30.300 -0.055 0.000 1.195 336 R HN 0.727 nan 8.270 nan 0.000 0.450 337 F N 2.100 122.129 119.950 0.132 0.000 2.508 337 F HA 0.648 5.169 4.527 -0.010 0.000 0.325 337 F C 0.440 176.281 175.800 0.068 0.000 1.090 337 F CA -0.083 58.006 58.000 0.149 0.000 0.945 337 F CB 2.339 41.428 39.000 0.148 0.000 1.156 337 F HN 0.735 nan 8.300 nan 0.000 0.463 338 S N 0.085 115.859 115.700 0.123 0.000 2.843 338 S HA 0.520 4.984 4.470 -0.010 0.000 0.301 338 S C -1.012 173.395 174.600 -0.322 0.000 1.206 338 S CA -1.270 56.725 58.200 -0.342 0.000 0.875 338 S CB 1.289 64.346 63.200 -0.239 0.000 1.248 338 S HN 0.597 nan 8.310 nan 0.000 0.555 339 K N 0.579 120.738 120.400 -0.403 0.000 3.257 339 K HA -0.132 4.182 4.320 -0.010 0.000 0.270 339 K C -1.057 175.520 176.600 -0.037 0.000 0.984 339 K CA 0.318 56.502 56.287 -0.171 0.000 0.739 339 K CB -1.993 30.490 32.500 -0.029 0.000 1.351 339 K HN 0.395 nan 8.250 nan 0.000 0.463 340 F N 0.722 120.704 119.950 0.053 0.000 2.589 340 F HA 0.112 4.633 4.527 -0.011 0.000 0.352 340 F C 1.867 177.687 175.800 0.033 0.000 1.168 340 F CA -0.624 57.399 58.000 0.037 0.000 1.353 340 F CB 0.123 39.135 39.000 0.021 0.000 1.116 340 F HN 0.017 nan 8.300 nan 0.000 0.608 341 I N 0.000 120.716 120.570 0.243 0.000 2.984 341 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 341 I CA 0.000 61.384 61.300 0.141 0.000 1.566 341 I CB 0.000 38.061 38.000 0.101 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494