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 2ji5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVFDIGGS VLVPENPDID FIKEIAYQLT KVSEDHEVAV VVGGGKLARK DATA SEQUENCE YIEVAEKFNS SETFKDFIGI QITRANAMLL IAALREKAYP VVVEDFWEAW DATA SEQUENCE KAVQLKKIPV MGGTHPGHTT DAVAALLAEF LKADLLVVIT NVDGVYTADP DATA SEQUENCE KKDPTAKKIK KMKPEELLEI VGKXXXXXXX XSVIDPLAAK IIARTGIKTI DATA SEQUENCE VIGKEDAKDL FRVIKGDHNG TTIEPXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSH 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 0.000 176.445 176.300 0.242 0.000 1.140 1 M CA 0.000 55.480 55.300 0.299 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 R N 1.492 122.062 120.500 0.116 0.000 2.393 2 R HA 0.837 5.177 4.340 0.000 0.000 0.315 2 R C -1.988 174.320 176.300 0.013 0.000 0.952 2 R CA -0.289 55.859 56.100 0.080 0.000 0.842 2 R CB 0.950 31.284 30.300 0.057 0.000 1.163 2 R HN 0.655 nan 8.270 nan 0.000 0.450 3 I N 4.259 124.829 120.570 0.001 0.000 2.509 3 I HA 0.354 4.524 4.170 0.000 0.000 0.293 3 I C -0.684 175.333 176.117 -0.166 0.000 1.020 3 I CA -1.247 59.957 61.300 -0.159 0.000 1.088 3 I CB 2.355 40.186 38.000 -0.281 0.000 1.267 3 I HN 0.263 nan 8.210 nan 0.000 0.430 4 V N 5.914 125.667 119.914 -0.270 0.000 2.417 4 V HA 0.415 4.535 4.120 0.000 0.000 0.291 4 V C -0.721 175.180 176.094 -0.322 0.000 1.024 4 V CA -0.470 61.738 62.300 -0.153 0.000 0.861 4 V CB 1.380 33.164 31.823 -0.065 0.000 0.985 4 V HN 0.369 nan 8.190 nan 0.000 0.436 5 F N 2.680 122.641 119.950 0.018 0.000 2.427 5 F HA 0.446 4.973 4.527 0.000 0.000 0.346 5 F C 0.222 176.039 175.800 0.028 0.000 1.120 5 F CA -0.663 57.348 58.000 0.019 0.000 1.033 5 F CB 1.512 40.524 39.000 0.021 0.000 1.126 5 F HN 0.446 nan 8.300 nan 0.000 0.462 6 D N 5.010 125.510 120.400 0.166 0.000 2.473 6 D HA 0.305 4.945 4.640 0.000 0.000 0.226 6 D C -0.577 175.806 176.300 0.139 0.000 1.089 6 D CA -0.153 53.918 54.000 0.118 0.000 0.883 6 D CB 0.342 41.178 40.800 0.060 0.000 1.029 6 D HN 0.379 nan 8.370 nan 0.000 0.517 7 I N 3.288 123.946 120.570 0.147 0.000 2.291 7 I HA 0.313 4.483 4.170 0.000 0.000 0.292 7 I C 1.425 177.606 176.117 0.106 0.000 1.064 7 I CA -0.919 60.474 61.300 0.155 0.000 1.269 7 I CB 1.337 39.449 38.000 0.185 0.000 1.418 7 I HN 0.359 nan 8.210 nan 0.000 0.485 8 G N 4.066 112.910 108.800 0.074 0.000 2.321 8 G HA2 0.125 4.085 3.960 0.000 0.000 0.237 8 G HA3 0.125 4.085 3.960 0.000 0.000 0.237 8 G C 1.109 176.023 174.900 0.022 0.000 1.282 8 G CA 0.042 45.162 45.100 0.034 0.000 0.886 8 G HN 0.891 nan 8.290 nan 0.000 0.528 9 G N 1.051 109.861 108.800 0.017 0.000 2.422 9 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 9 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 9 G C 2.021 176.913 174.900 -0.013 0.000 1.146 9 G CA 1.274 46.379 45.100 0.009 0.000 0.769 9 G HN 0.600 nan 8.290 nan 0.000 0.547 10 S N -0.358 115.325 115.700 -0.029 0.000 2.423 10 S HA -0.044 4.426 4.470 0.000 0.000 0.231 10 S C 2.422 176.965 174.600 -0.096 0.000 1.014 10 S CA 0.893 59.063 58.200 -0.050 0.000 0.965 10 S CB 0.025 63.197 63.200 -0.047 0.000 0.785 10 S HN 0.214 nan 8.310 nan 0.000 0.495 11 V N 0.894 120.726 119.914 -0.137 0.000 2.535 11 V HA 0.010 4.130 4.120 0.000 0.000 0.246 11 V C 2.079 177.999 176.094 -0.290 0.000 1.045 11 V CA 1.007 63.117 62.300 -0.316 0.000 1.058 11 V CB -0.398 31.169 31.823 -0.426 0.000 0.689 11 V HN 0.336 nan 8.190 nan 0.000 0.461 12 L N -0.158 121.036 121.223 -0.048 0.000 2.131 12 L HA 0.113 4.453 4.340 0.000 0.000 0.206 12 L C 0.806 177.712 176.870 0.061 0.000 1.087 12 L CA 1.713 56.627 54.840 0.123 0.000 0.767 12 L CB 0.270 42.413 42.059 0.140 0.000 0.917 12 L HN 0.179 nan 8.230 nan 0.000 0.441 13 V N 0.118 120.036 119.914 0.007 0.000 2.465 13 V HA 0.241 4.361 4.120 0.000 0.000 0.263 13 V C -1.884 174.199 176.094 -0.019 0.000 0.981 13 V CA -0.717 61.582 62.300 -0.001 0.000 0.838 13 V CB 1.070 32.891 31.823 -0.004 0.000 1.068 13 V HN 0.048 nan 8.190 nan 0.000 0.458 14 P HA -0.017 nan 4.420 nan 0.000 0.217 14 P C 1.017 178.307 177.300 -0.018 0.000 1.151 14 P CA 1.164 64.244 63.100 -0.034 0.000 0.828 14 P CB 0.804 32.477 31.700 -0.045 0.000 0.788 15 E N -1.867 118.327 120.200 -0.009 0.000 3.952 15 E HA 0.201 4.551 4.350 0.000 0.000 0.223 15 E C 0.203 176.805 176.600 0.003 0.000 1.295 15 E CA 0.322 56.722 56.400 -0.000 0.000 1.670 15 E CB 0.070 29.770 29.700 0.001 0.000 1.588 15 E HN 0.101 nan 8.360 nan 0.000 0.664 16 N N 0.589 119.291 118.700 0.004 0.000 2.531 16 N HA 0.424 5.164 4.740 0.000 0.000 0.290 16 N C -2.775 172.738 175.510 0.005 0.000 1.257 16 N CA -1.751 51.302 53.050 0.004 0.000 0.863 16 N CB 1.919 40.411 38.487 0.008 0.000 1.320 16 N HN -0.138 nan 8.380 nan 0.000 0.538 17 P HA -0.034 nan 4.420 nan 0.000 0.264 17 P C -1.093 176.224 177.300 0.029 0.000 1.193 17 P CA 0.353 63.462 63.100 0.016 0.000 0.763 17 P CB 0.349 32.053 31.700 0.007 0.000 0.810 18 D N 3.884 124.317 120.400 0.054 0.000 2.453 18 D HA 0.073 4.713 4.640 0.000 0.000 0.223 18 D C 1.221 177.578 176.300 0.095 0.000 1.183 18 D CA -0.048 53.997 54.000 0.075 0.000 0.933 18 D CB -0.125 40.730 40.800 0.091 0.000 1.038 18 D HN 0.225 nan 8.370 nan 0.000 0.513 19 I N 1.744 122.344 120.570 0.049 0.000 2.194 19 I HA -0.245 3.926 4.170 0.000 0.000 0.246 19 I C 2.080 178.207 176.117 0.018 0.000 1.093 19 I CA 0.903 62.216 61.300 0.021 0.000 1.355 19 I CB -0.063 37.941 38.000 0.006 0.000 1.046 19 I HN 0.410 nan 8.210 nan 0.000 0.413 20 D N 0.660 121.089 120.400 0.049 0.000 2.117 20 D HA -0.232 4.408 4.640 0.000 0.000 0.197 20 D C 2.088 178.427 176.300 0.065 0.000 0.987 20 D CA 1.342 55.373 54.000 0.052 0.000 0.829 20 D CB 0.062 40.905 40.800 0.071 0.000 0.961 20 D HN 0.288 nan 8.370 nan 0.000 0.460 21 F N 1.436 121.374 119.950 -0.019 0.000 2.206 21 F HA -0.030 4.497 4.527 0.000 0.000 0.298 21 F C 2.198 177.970 175.800 -0.045 0.000 1.090 21 F CA 0.785 58.773 58.000 -0.021 0.000 1.323 21 F CB -0.302 38.690 39.000 -0.015 0.000 1.028 21 F HN -0.106 nan 8.300 nan 0.000 0.492 22 I N 0.493 120.994 120.570 -0.114 0.000 2.179 22 I HA -0.326 3.844 4.170 0.000 0.000 0.242 22 I C 2.641 178.566 176.117 -0.320 0.000 1.088 22 I CA 1.673 62.842 61.300 -0.219 0.000 1.357 22 I CB -0.676 37.277 38.000 -0.078 0.000 1.051 22 I HN 0.108 nan 8.210 nan 0.000 0.409 23 K N 1.007 121.252 120.400 -0.260 0.000 2.032 23 K HA -0.272 4.049 4.320 0.000 0.000 0.209 23 K C 2.081 178.406 176.600 -0.459 0.000 1.048 23 K CA 1.954 58.018 56.287 -0.371 0.000 0.927 23 K CB -0.047 32.315 32.500 -0.230 0.000 0.712 23 K HN 0.083 nan 8.250 nan 0.000 0.441 24 E N 0.860 120.906 120.200 -0.257 0.000 2.051 24 E HA -0.146 4.204 4.350 0.000 0.000 0.192 24 E C 1.843 178.297 176.600 -0.244 0.000 0.991 24 E CA 0.915 57.239 56.400 -0.127 0.000 0.799 24 E CB -0.235 29.428 29.700 -0.063 0.000 0.748 24 E HN 0.320 nan 8.360 nan 0.000 0.449 25 I N 0.174 120.428 120.570 -0.527 0.000 2.394 25 I HA -0.149 4.021 4.170 0.000 0.000 0.251 25 I C 1.909 177.815 176.117 -0.351 0.000 1.136 25 I CA 1.304 62.289 61.300 -0.525 0.000 1.425 25 I CB -0.502 36.967 38.000 -0.886 0.000 1.079 25 I HN 0.130 nan 8.210 nan 0.000 0.425 26 A N -0.460 122.145 122.820 -0.358 0.000 1.902 26 A HA -0.248 4.072 4.320 0.000 0.000 0.217 26 A C 2.326 179.803 177.584 -0.178 0.000 1.181 26 A CA 1.813 53.679 52.037 -0.284 0.000 0.623 26 A CB -1.242 17.556 19.000 -0.337 0.000 0.818 26 A HN 0.548 nan 8.150 nan 0.000 0.443 27 Y N -0.337 119.879 120.300 -0.140 0.000 2.114 27 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 27 Y C 3.077 178.914 175.900 -0.105 0.000 1.143 27 Y CA 1.089 59.127 58.100 -0.103 0.000 1.135 27 Y CB -0.108 38.299 38.460 -0.088 0.000 0.980 27 Y HN 0.291 nan 8.280 nan 0.000 0.499 28 Q N 0.394 120.217 119.800 0.038 0.000 2.030 28 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 28 Q C 2.429 178.375 176.000 -0.090 0.000 0.986 28 Q CA 1.496 57.281 55.803 -0.031 0.000 0.843 28 Q CB -0.835 27.853 28.738 -0.083 0.000 0.904 28 Q HN 0.564 nan 8.270 nan 0.000 0.420 29 L N 0.268 121.377 121.223 -0.191 0.000 2.042 29 L HA -0.219 4.121 4.340 0.000 0.000 0.210 29 L C 2.458 179.282 176.870 -0.076 0.000 1.076 29 L CA 1.546 56.245 54.840 -0.236 0.000 0.749 29 L CB -0.791 41.106 42.059 -0.271 0.000 0.893 29 L HN 0.242 nan 8.230 nan 0.000 0.432 30 T N -0.521 114.014 114.554 -0.030 0.000 2.708 30 T HA -0.187 4.163 4.350 0.000 0.000 0.266 30 T C 1.904 176.628 174.700 0.040 0.000 1.037 30 T CA 1.239 63.351 62.100 0.020 0.000 1.146 30 T CB -0.076 68.826 68.868 0.055 0.000 0.865 30 T HN 0.303 nan 8.240 nan 0.000 0.435 31 K N 0.603 121.027 120.400 0.040 0.000 2.026 31 K HA -0.036 4.284 4.320 0.000 0.000 0.208 31 K C 2.363 179.026 176.600 0.105 0.000 1.048 31 K CA 1.027 57.342 56.287 0.047 0.000 0.929 31 K CB -0.615 31.898 32.500 0.022 0.000 0.713 31 K HN 0.154 nan 8.250 nan 0.000 0.439 32 V N 2.111 122.101 119.914 0.127 0.000 2.392 32 V HA -0.248 3.873 4.120 0.000 0.000 0.249 32 V C 2.435 178.691 176.094 0.269 0.000 1.059 32 V CA 2.212 64.655 62.300 0.237 0.000 1.051 32 V CB -0.675 31.263 31.823 0.190 0.000 0.658 32 V HN 0.458 nan 8.190 nan 0.000 0.455 33 S N 0.906 116.702 115.700 0.161 0.000 2.547 33 S HA -0.205 4.265 4.470 0.000 0.000 0.235 33 S C 1.739 176.404 174.600 0.108 0.000 0.980 33 S CA 1.262 59.545 58.200 0.139 0.000 0.941 33 S CB -0.501 62.748 63.200 0.082 0.000 0.763 33 S HN 0.896 nan 8.310 nan 0.000 0.532 34 E N 0.913 121.178 120.200 0.107 0.000 2.152 34 E HA -0.109 4.241 4.350 0.000 0.000 0.192 34 E C 0.806 177.444 176.600 0.063 0.000 0.983 34 E CA 1.237 57.678 56.400 0.067 0.000 0.818 34 E CB -0.230 29.503 29.700 0.055 0.000 0.758 34 E HN 0.429 nan 8.360 nan 0.000 0.467 35 D N -0.718 119.741 120.400 0.098 0.000 2.449 35 D HA 0.169 4.809 4.640 0.000 0.000 0.210 35 D C -0.335 175.814 176.300 -0.252 0.000 1.094 35 D CA 0.287 54.271 54.000 -0.027 0.000 0.846 35 D CB 0.440 41.189 40.800 -0.085 0.000 1.003 35 D HN 0.234 nan 8.370 nan 0.000 0.504 36 H N -0.400 118.774 119.070 0.173 0.000 2.946 36 H HA 0.390 4.946 4.556 0.000 0.000 0.365 36 H C -0.471 174.913 175.328 0.094 0.000 1.197 36 H CA -0.779 55.358 56.048 0.150 0.000 1.131 36 H CB 1.210 31.069 29.762 0.162 0.000 1.849 36 H HN -0.271 nan 8.280 nan 0.000 0.555 37 E N 1.222 121.544 120.200 0.203 0.000 2.152 37 E HA 0.351 4.702 4.350 0.000 0.000 0.285 37 E C -0.768 175.922 176.600 0.150 0.000 1.043 37 E CA -0.468 56.001 56.400 0.115 0.000 0.839 37 E CB 1.350 31.084 29.700 0.056 0.000 1.069 37 E HN 0.119 nan 8.360 nan 0.000 0.399 38 V N 2.308 122.314 119.914 0.153 0.000 2.483 38 V HA 0.673 4.793 4.120 0.000 0.000 0.295 38 V C -0.032 176.152 176.094 0.151 0.000 1.035 38 V CA -0.614 61.810 62.300 0.207 0.000 0.896 38 V CB 1.517 33.478 31.823 0.230 0.000 0.986 38 V HN 0.766 nan 8.190 nan 0.000 0.447 39 A N 4.157 127.083 122.820 0.177 0.000 2.454 39 A HA 0.959 5.279 4.320 0.000 0.000 0.302 39 A C -1.249 176.443 177.584 0.180 0.000 1.079 39 A CA -0.588 51.526 52.037 0.128 0.000 0.731 39 A CB 2.126 21.183 19.000 0.096 0.000 1.299 39 A HN 0.666 nan 8.150 nan 0.000 0.413 40 V N 0.941 120.935 119.914 0.133 0.000 2.841 40 V HA 0.633 4.753 4.120 0.000 0.000 0.310 40 V C -0.820 175.337 176.094 0.104 0.000 1.090 40 V CA -0.545 61.843 62.300 0.147 0.000 0.930 40 V CB 2.004 33.895 31.823 0.113 0.000 1.014 40 V HN 0.777 nan 8.190 nan 0.000 0.425 41 V N 4.013 123.993 119.914 0.110 0.000 2.588 41 V HA 0.733 4.854 4.120 0.000 0.000 0.304 41 V C -0.433 175.711 176.094 0.083 0.000 1.042 41 V CA -0.656 61.695 62.300 0.085 0.000 0.877 41 V CB 2.026 33.900 31.823 0.085 0.000 0.996 41 V HN 0.815 nan 8.190 nan 0.000 0.425 42 V N 1.584 121.536 119.914 0.063 0.000 2.864 42 V HA 1.063 5.183 4.120 0.000 0.000 0.314 42 V C 0.332 176.454 176.094 0.047 0.000 1.073 42 V CA -0.076 62.261 62.300 0.062 0.000 0.956 42 V CB 1.670 33.526 31.823 0.054 0.000 1.023 42 V HN 0.922 nan 8.190 nan 0.000 0.435 43 G N 1.341 110.168 108.800 0.044 0.000 2.532 43 G HA2 0.548 4.509 3.960 0.000 0.000 0.291 43 G HA3 0.548 4.509 3.960 0.000 0.000 0.291 43 G C 0.741 175.650 174.900 0.015 0.000 1.349 43 G CA -0.242 44.876 45.100 0.030 0.000 1.038 43 G HN 1.347 nan 8.290 nan 0.000 0.518 44 G N -1.538 107.265 108.800 0.006 0.000 2.441 44 G HA2 0.441 4.401 3.960 0.000 0.000 0.212 44 G HA3 0.441 4.401 3.960 0.000 0.000 0.212 44 G C 1.141 176.033 174.900 -0.013 0.000 1.164 44 G CA 1.054 46.148 45.100 -0.009 0.000 0.811 44 G HN 2.016 nan 8.290 nan 0.000 0.535 45 G N 0.171 108.967 108.800 -0.007 0.000 2.598 45 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 45 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 45 G C 0.813 175.708 174.900 -0.007 0.000 1.302 45 G CA 0.687 45.781 45.100 -0.011 0.000 0.903 45 G HN 0.545 nan 8.290 nan 0.000 0.575 46 K N -0.509 119.887 120.400 -0.007 0.000 2.103 46 K HA 0.015 4.335 4.320 0.000 0.000 0.207 46 K C 2.591 179.201 176.600 0.016 0.000 1.048 46 K CA 2.544 58.834 56.287 0.005 0.000 0.930 46 K CB -0.541 31.961 32.500 0.004 0.000 0.716 46 K HN 0.719 nan 8.250 nan 0.000 0.444 47 L N 0.207 121.425 121.223 -0.008 0.000 2.046 47 L HA -0.021 4.319 4.340 0.000 0.000 0.208 47 L C 2.062 178.917 176.870 -0.025 0.000 1.077 47 L CA 2.156 56.976 54.840 -0.033 0.000 0.747 47 L CB -0.966 41.026 42.059 -0.113 0.000 0.896 47 L HN 0.230 nan 8.230 nan 0.000 0.432 48 A N -0.595 122.209 122.820 -0.026 0.000 1.930 48 A HA -0.172 4.148 4.320 0.000 0.000 0.217 48 A C 2.398 180.014 177.584 0.053 0.000 1.175 48 A CA 1.529 53.565 52.037 -0.002 0.000 0.627 48 A CB -0.471 18.521 19.000 -0.013 0.000 0.815 48 A HN 0.498 nan 8.150 nan 0.000 0.443 49 R N -0.241 120.286 120.500 0.046 0.000 2.090 49 R HA -0.063 4.277 4.340 0.000 0.000 0.228 49 R C 2.149 178.498 176.300 0.081 0.000 1.110 49 R CA 1.424 57.553 56.100 0.049 0.000 0.973 49 R CB -0.267 30.050 30.300 0.028 0.000 0.869 49 R HN 0.497 nan 8.270 nan 0.000 0.440 50 K N -0.015 120.456 120.400 0.118 0.000 1.991 50 K HA -0.179 4.141 4.320 0.000 0.000 0.212 50 K C 2.020 178.734 176.600 0.190 0.000 1.049 50 K CA 1.695 58.073 56.287 0.152 0.000 0.932 50 K CB -0.303 32.331 32.500 0.222 0.000 0.717 50 K HN 0.093 nan 8.250 nan 0.000 0.441 51 Y N 1.086 121.395 120.300 0.015 0.000 2.207 51 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 51 Y C 2.090 178.007 175.900 0.028 0.000 1.156 51 Y CA 0.898 59.014 58.100 0.026 0.000 1.182 51 Y CB -0.368 38.099 38.460 0.013 0.000 0.979 51 Y HN 0.060 nan 8.280 nan 0.000 0.521 52 I N -0.456 120.210 120.570 0.159 0.000 2.226 52 I HA -0.256 3.914 4.170 0.000 0.000 0.245 52 I C 2.410 178.564 176.117 0.062 0.000 1.100 52 I CA 1.605 62.956 61.300 0.084 0.000 1.374 52 I CB -0.211 37.819 38.000 0.049 0.000 1.057 52 I HN 0.108 nan 8.210 nan 0.000 0.413 53 E N 0.934 121.162 120.200 0.047 0.000 2.153 53 E HA -0.155 4.195 4.350 0.000 0.000 0.194 53 E C 2.047 178.637 176.600 -0.017 0.000 0.988 53 E CA 1.263 57.669 56.400 0.011 0.000 0.811 53 E CB -0.194 29.509 29.700 0.005 0.000 0.746 53 E HN 0.270 nan 8.360 nan 0.000 0.466 54 V N 0.670 120.578 119.914 -0.010 0.000 2.358 54 V HA -0.204 3.916 4.120 0.000 0.000 0.246 54 V C 2.364 178.493 176.094 0.059 0.000 1.047 54 V CA 1.737 64.018 62.300 -0.031 0.000 1.035 54 V CB -0.903 30.892 31.823 -0.047 0.000 0.658 54 V HN 0.437 nan 8.190 nan 0.000 0.452 55 A N 0.041 122.947 122.820 0.144 0.000 2.015 55 A HA -0.206 4.114 4.320 0.000 0.000 0.219 55 A C 2.170 179.858 177.584 0.174 0.000 1.163 55 A CA 1.793 53.988 52.037 0.263 0.000 0.646 55 A CB -0.401 18.755 19.000 0.259 0.000 0.806 55 A HN 0.560 nan 8.150 nan 0.000 0.448 56 E N 0.759 120.998 120.200 0.065 0.000 2.106 56 E HA -0.132 4.219 4.350 0.000 0.000 0.192 56 E C 1.748 178.316 176.600 -0.052 0.000 0.984 56 E CA 1.646 58.058 56.400 0.020 0.000 0.806 56 E CB -0.320 29.379 29.700 -0.001 0.000 0.750 56 E HN 0.577 nan 8.360 nan 0.000 0.458 57 K N -0.891 119.402 120.400 -0.179 0.000 2.360 57 K HA -0.076 4.244 4.320 0.000 0.000 0.201 57 K C 0.805 177.117 176.600 -0.479 0.000 1.046 57 K CA 0.859 56.927 56.287 -0.366 0.000 0.945 57 K CB -0.130 32.044 32.500 -0.543 0.000 0.750 57 K HN 0.229 nan 8.250 nan 0.000 0.464 58 F N 0.638 120.598 119.950 0.016 0.000 2.641 58 F HA 0.137 4.664 4.527 0.000 0.000 0.302 58 F C 0.573 176.380 175.800 0.013 0.000 1.098 58 F CA -0.522 57.484 58.000 0.011 0.000 1.318 58 F CB 0.042 39.051 39.000 0.015 0.000 1.035 58 F HN 0.062 nan 8.300 nan 0.000 0.551 59 N N 1.721 120.485 118.700 0.107 0.000 2.727 59 N HA -0.199 4.541 4.740 0.000 0.000 0.249 59 N C -0.062 175.506 175.510 0.098 0.000 1.048 59 N CA 0.564 53.662 53.050 0.079 0.000 0.714 59 N CB -0.650 37.870 38.487 0.056 0.000 0.959 59 N HN 0.373 nan 8.380 nan 0.000 0.544 60 S N -0.717 115.069 115.700 0.144 0.000 2.603 60 S HA 0.454 4.924 4.470 0.000 0.000 0.268 60 S C 0.810 175.493 174.600 0.139 0.000 1.317 60 S CA -0.052 58.238 58.200 0.149 0.000 1.012 60 S CB 1.697 65.068 63.200 0.286 0.000 0.926 60 S HN 0.491 nan 8.310 nan 0.000 0.539 61 S N 0.283 116.062 115.700 0.132 0.000 2.576 61 S HA 0.138 4.608 4.470 0.000 0.000 0.272 61 S C 0.778 175.449 174.600 0.117 0.000 1.352 61 S CA -0.172 58.093 58.200 0.107 0.000 1.021 61 S CB 0.320 63.579 63.200 0.099 0.000 0.887 61 S HN 0.820 nan 8.310 nan 0.000 0.542 62 E N 1.240 121.473 120.200 0.055 0.000 2.204 62 E HA -0.031 4.319 4.350 0.000 0.000 0.194 62 E C 1.861 178.444 176.600 -0.029 0.000 0.989 62 E CA 1.671 58.080 56.400 0.016 0.000 0.824 62 E CB -0.725 28.971 29.700 -0.007 0.000 0.756 62 E HN 0.852 nan 8.360 nan 0.000 0.477 63 T N -0.194 114.347 114.554 -0.022 0.000 2.770 63 T HA -0.104 4.246 4.350 0.000 0.000 0.263 63 T C 1.547 176.189 174.700 -0.096 0.000 1.039 63 T CA 0.997 63.010 62.100 -0.144 0.000 1.142 63 T CB -0.517 68.308 68.868 -0.071 0.000 0.868 63 T HN 0.196 nan 8.240 nan 0.000 0.435 64 F N 2.276 122.247 119.950 0.035 0.000 2.216 64 F HA 0.024 4.552 4.527 0.000 0.000 0.300 64 F C 2.092 177.965 175.800 0.121 0.000 1.085 64 F CA 0.972 59.088 58.000 0.193 0.000 1.326 64 F CB -0.241 38.851 39.000 0.153 0.000 1.027 64 F HN -0.020 nan 8.300 nan 0.000 0.497 65 K N -0.192 120.229 120.400 0.036 0.000 2.148 65 K HA -0.150 4.170 4.320 0.000 0.000 0.204 65 K C 1.689 178.218 176.600 -0.119 0.000 1.050 65 K CA 1.375 57.632 56.287 -0.049 0.000 0.942 65 K CB -0.262 32.252 32.500 0.023 0.000 0.724 65 K HN 0.226 nan 8.250 nan 0.000 0.446 66 D N 0.443 120.734 120.400 -0.182 0.000 2.117 66 D HA -0.120 4.520 4.640 0.000 0.000 0.198 66 D C 1.700 177.872 176.300 -0.215 0.000 0.982 66 D CA 1.038 54.897 54.000 -0.236 0.000 0.828 66 D CB -0.184 40.385 40.800 -0.385 0.000 0.967 66 D HN 0.041 nan 8.370 nan 0.000 0.464 67 F N 0.938 120.780 119.950 -0.181 0.000 2.202 67 F HA -0.065 4.463 4.527 0.000 0.000 0.301 67 F C 2.397 178.049 175.800 -0.247 0.000 1.082 67 F CA 0.360 58.234 58.000 -0.210 0.000 1.313 67 F CB -0.583 38.276 39.000 -0.234 0.000 1.024 67 F HN -0.010 nan 8.300 nan 0.000 0.495 68 I N -0.797 119.683 120.570 -0.149 0.000 2.286 68 I HA -0.181 3.990 4.170 0.000 0.000 0.245 68 I C 2.715 178.801 176.117 -0.050 0.000 1.104 68 I CA 1.340 62.557 61.300 -0.139 0.000 1.397 68 I CB -1.087 36.818 38.000 -0.158 0.000 1.072 68 I HN 0.162 nan 8.210 nan 0.000 0.417 69 G N 1.219 109.991 108.800 -0.045 0.000 2.418 69 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 69 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 69 G C 1.698 176.587 174.900 -0.019 0.000 1.158 69 G CA 0.528 45.611 45.100 -0.027 0.000 0.771 69 G HN 0.280 nan 8.290 nan 0.000 0.545 70 I N 0.275 120.841 120.570 -0.006 0.000 2.163 70 I HA -0.234 3.936 4.170 0.000 0.000 0.243 70 I C 2.843 178.964 176.117 0.006 0.000 1.085 70 I CA 1.634 62.946 61.300 0.019 0.000 1.347 70 I CB -0.212 37.828 38.000 0.067 0.000 1.044 70 I HN 0.207 nan 8.210 nan 0.000 0.408 71 Q N 1.079 120.878 119.800 -0.002 0.000 2.135 71 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 71 Q C 2.017 177.987 176.000 -0.050 0.000 0.981 71 Q CA 1.865 57.653 55.803 -0.024 0.000 0.856 71 Q CB -0.100 28.619 28.738 -0.032 0.000 0.902 71 Q HN 0.395 nan 8.270 nan 0.000 0.425 72 I N 0.484 121.013 120.570 -0.068 0.000 2.353 72 I HA -0.183 3.987 4.170 0.000 0.000 0.248 72 I C 2.229 178.307 176.117 -0.065 0.000 1.119 72 I CA 1.778 63.016 61.300 -0.104 0.000 1.417 72 I CB -1.829 36.090 38.000 -0.136 0.000 1.078 72 I HN 0.461 nan 8.210 nan 0.000 0.421 73 T N -0.852 113.681 114.554 -0.035 0.000 2.881 73 T HA -0.143 4.207 4.350 0.000 0.000 0.270 73 T C 1.921 176.613 174.700 -0.014 0.000 1.068 73 T CA 0.817 62.908 62.100 -0.016 0.000 1.131 73 T CB -0.248 68.623 68.868 0.004 0.000 0.871 73 T HN 0.298 nan 8.240 nan 0.000 0.479 74 R N 1.042 121.530 120.500 -0.020 0.000 2.119 74 R HA 0.293 4.633 4.340 0.000 0.000 0.222 74 R C 2.910 179.194 176.300 -0.026 0.000 1.088 74 R CA 1.045 57.134 56.100 -0.019 0.000 0.984 74 R CB -0.657 29.631 30.300 -0.019 0.000 0.884 74 R HN 0.558 nan 8.270 nan 0.000 0.447 75 A N 1.862 124.658 122.820 -0.041 0.000 1.930 75 A HA -0.146 4.174 4.320 0.000 0.000 0.217 75 A C 1.740 179.301 177.584 -0.038 0.000 1.175 75 A CA 1.214 53.223 52.037 -0.047 0.000 0.627 75 A CB -0.306 18.651 19.000 -0.072 0.000 0.815 75 A HN 0.208 nan 8.150 nan 0.000 0.443 76 N N 0.691 119.370 118.700 -0.035 0.000 2.142 76 N HA -0.078 4.662 4.740 0.000 0.000 0.186 76 N C 1.847 177.351 175.510 -0.010 0.000 1.023 76 N CA 1.585 54.623 53.050 -0.020 0.000 0.852 76 N CB -0.627 37.853 38.487 -0.012 0.000 0.998 76 N HN 0.432 nan 8.380 nan 0.000 0.424 77 A N 0.851 123.667 122.820 -0.006 0.000 2.024 77 A HA -0.103 4.217 4.320 0.000 0.000 0.220 77 A C 2.194 179.773 177.584 -0.008 0.000 1.164 77 A CA 1.194 53.231 52.037 0.000 0.000 0.643 77 A CB -0.503 18.500 19.000 0.005 0.000 0.806 77 A HN 0.237 nan 8.150 nan 0.000 0.451 78 M N -0.723 118.868 119.600 -0.016 0.000 2.319 78 M HA -0.021 4.460 4.480 0.000 0.000 0.265 78 M C 1.837 178.121 176.300 -0.026 0.000 1.068 78 M CA 0.993 56.281 55.300 -0.021 0.000 1.118 78 M CB -0.349 32.236 32.600 -0.025 0.000 1.395 78 M HN 0.372 nan 8.290 nan 0.000 0.435 79 L N -0.404 120.803 121.223 -0.026 0.000 2.156 79 L HA -0.161 4.180 4.340 0.000 0.000 0.208 79 L C 2.364 179.208 176.870 -0.043 0.000 1.095 79 L CA 0.826 55.647 54.840 -0.032 0.000 0.770 79 L CB -0.531 41.514 42.059 -0.025 0.000 0.914 79 L HN 0.370 nan 8.230 nan 0.000 0.439 80 L N -0.093 121.108 121.223 -0.037 0.000 2.072 80 L HA -0.167 4.173 4.340 0.000 0.000 0.205 80 L C 2.533 179.371 176.870 -0.053 0.000 1.079 80 L CA 1.295 56.102 54.840 -0.054 0.000 0.752 80 L CB -0.048 41.989 42.059 -0.036 0.000 0.906 80 L HN 0.192 nan 8.230 nan 0.000 0.436 81 I N 0.034 120.585 120.570 -0.031 0.000 2.194 81 I HA -0.339 3.832 4.170 0.000 0.000 0.246 81 I C 2.757 178.851 176.117 -0.039 0.000 1.093 81 I CA 1.309 62.595 61.300 -0.024 0.000 1.355 81 I CB -0.452 37.541 38.000 -0.012 0.000 1.046 81 I HN 0.288 nan 8.210 nan 0.000 0.413 82 A N 0.647 123.440 122.820 -0.045 0.000 1.902 82 A HA -0.179 4.141 4.320 0.000 0.000 0.217 82 A C 2.522 180.065 177.584 -0.069 0.000 1.181 82 A CA 1.935 53.941 52.037 -0.050 0.000 0.623 82 A CB -0.817 18.155 19.000 -0.047 0.000 0.818 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 A N -0.610 122.155 122.820 -0.092 0.000 1.969 83 A HA 0.078 4.398 4.320 0.000 0.000 0.218 83 A C 2.009 179.509 177.584 -0.140 0.000 1.169 83 A CA 1.235 53.186 52.037 -0.142 0.000 0.635 83 A CB -0.486 18.403 19.000 -0.185 0.000 0.810 83 A HN 0.462 nan 8.150 nan 0.000 0.445 84 L N -1.696 119.469 121.223 -0.097 0.000 2.478 84 L HA -0.043 4.297 4.340 0.000 0.000 0.223 84 L C 1.360 178.205 176.870 -0.041 0.000 1.140 84 L CA 0.284 55.083 54.840 -0.070 0.000 0.842 84 L CB -0.351 41.681 42.059 -0.044 0.000 0.953 84 L HN 0.442 nan 8.230 nan 0.000 0.452 85 R N -0.425 120.049 120.500 -0.043 0.000 3.835 85 R HA -0.345 3.995 4.340 0.000 0.000 0.455 85 R C 1.343 177.633 176.300 -0.017 0.000 0.241 85 R CA 1.607 57.690 56.100 -0.028 0.000 1.439 85 R CB -0.973 29.316 30.300 -0.018 0.000 0.987 85 R HN -0.009 nan 8.270 nan 0.000 0.570 86 E N 0.614 120.808 120.200 -0.010 0.000 2.409 86 E HA -0.095 4.255 4.350 0.000 0.000 0.198 86 E C 1.340 177.942 176.600 0.003 0.000 1.024 86 E CA 1.404 57.800 56.400 -0.006 0.000 0.861 86 E CB 0.035 29.733 29.700 -0.003 0.000 0.788 86 E HN 0.229 nan 8.360 nan 0.000 0.521 87 K N -0.256 120.148 120.400 0.007 0.000 2.459 87 K HA 0.211 4.531 4.320 0.000 0.000 0.193 87 K C -0.124 176.494 176.600 0.030 0.000 1.030 87 K CA 0.448 56.745 56.287 0.017 0.000 1.026 87 K CB 0.092 32.601 32.500 0.015 0.000 0.809 87 K HN 0.088 nan 8.250 nan 0.000 0.504 88 A N -0.167 122.669 122.820 0.026 0.000 2.282 88 A HA 0.349 4.669 4.320 0.000 0.000 0.319 88 A C -1.174 176.465 177.584 0.093 0.000 1.121 88 A CA -0.597 51.472 52.037 0.053 0.000 0.836 88 A CB 0.062 19.078 19.000 0.026 0.000 1.146 88 A HN 0.281 nan 8.150 nan 0.000 0.494 89 Y N 2.143 122.430 120.300 -0.022 0.000 2.442 89 Y HA 0.329 4.879 4.550 0.000 0.000 0.330 89 Y C -1.652 174.232 175.900 -0.027 0.000 1.129 89 Y CA -1.393 56.692 58.100 -0.025 0.000 1.365 89 Y CB 0.924 39.367 38.460 -0.028 0.000 1.233 89 Y HN 0.532 nan 8.280 nan 0.000 0.529 90 P HA -0.142 nan 4.420 nan 0.000 0.221 90 P C -0.735 176.476 177.300 -0.150 0.000 1.145 90 P CA 1.538 64.516 63.100 -0.205 0.000 0.795 90 P CB -0.059 31.489 31.700 -0.253 0.000 0.775 91 V N -5.507 114.312 119.914 -0.157 0.000 2.914 91 V HA 0.423 4.543 4.120 0.000 0.000 0.314 91 V C -0.051 176.079 176.094 0.059 0.000 1.084 91 V CA -1.496 60.777 62.300 -0.045 0.000 0.963 91 V CB 1.928 33.711 31.823 -0.066 0.000 1.025 91 V HN -0.391 nan 8.190 nan 0.000 0.432 92 V N 3.528 123.456 119.914 0.023 0.000 2.557 92 V HA 0.070 4.190 4.120 0.000 0.000 0.301 92 V C 0.625 176.731 176.094 0.021 0.000 1.026 92 V CA 0.215 62.528 62.300 0.023 0.000 1.137 92 V CB 0.819 32.640 31.823 -0.004 0.000 0.917 92 V HN 0.720 nan 8.190 nan 0.000 0.484 93 V N 5.648 125.569 119.914 0.012 0.000 2.530 93 V HA 0.151 4.271 4.120 0.000 0.000 0.282 93 V C 1.019 177.038 176.094 -0.125 0.000 1.048 93 V CA 0.047 62.308 62.300 -0.064 0.000 0.997 93 V CB 1.120 32.877 31.823 -0.110 0.000 0.987 93 V HN 1.002 nan 8.190 nan 0.000 0.477 94 E N 1.909 122.000 120.200 -0.182 0.000 2.473 94 E HA 0.132 4.483 4.350 0.000 0.000 0.204 94 E C -0.537 175.870 176.600 -0.322 0.000 0.994 94 E CA 0.137 56.421 56.400 -0.194 0.000 0.945 94 E CB 0.647 30.273 29.700 -0.123 0.000 0.990 94 E HN 1.009 nan 8.360 nan 0.000 0.493 95 D N -2.299 117.823 120.400 -0.463 0.000 2.661 95 D HA 0.126 4.766 4.640 0.000 0.000 0.228 95 D C 0.087 175.961 176.300 -0.710 0.000 1.210 95 D CA -0.766 52.840 54.000 -0.657 0.000 0.826 95 D CB 0.225 40.755 40.800 -0.450 0.000 1.542 95 D HN -0.296 nan 8.370 nan 0.000 0.447 96 F N 0.433 120.132 119.950 -0.418 0.000 2.154 96 F HA -0.087 4.440 4.527 0.000 0.000 0.301 96 F C 2.159 177.665 175.800 -0.490 0.000 1.087 96 F CA 0.962 58.607 58.000 -0.591 0.000 1.274 96 F CB -0.746 37.582 39.000 -1.120 0.000 1.009 96 F HN 0.643 nan 8.300 nan 0.000 0.485 97 W N 1.409 122.592 121.300 -0.195 0.000 2.467 97 W HA -0.070 4.590 4.660 0.000 0.000 0.275 97 W C 1.764 178.432 176.519 0.248 0.000 1.239 97 W CA 1.155 58.592 57.345 0.153 0.000 1.266 97 W CB -1.255 28.273 29.460 0.115 0.000 1.112 97 W HN 0.289 nan 8.180 nan 0.000 0.576 98 E N 1.630 121.346 120.200 -0.807 0.000 2.152 98 E HA -0.103 4.247 4.350 0.000 0.000 0.192 98 E C 2.447 178.846 176.600 -0.335 0.000 0.983 98 E CA 1.639 57.614 56.400 -0.709 0.000 0.818 98 E CB -0.266 28.914 29.700 -0.867 0.000 0.758 98 E HN 0.136 nan 8.360 nan 0.000 0.467 99 A N 0.634 123.333 122.820 -0.201 0.000 1.898 99 A HA -0.163 4.157 4.320 0.000 0.000 0.216 99 A C 1.891 179.488 177.584 0.022 0.000 1.181 99 A CA 1.207 53.176 52.037 -0.113 0.000 0.620 99 A CB -1.176 17.837 19.000 0.022 0.000 0.819 99 A HN 0.691 nan 8.150 nan 0.000 0.442 100 W N 1.243 122.587 121.300 0.074 0.000 2.335 100 W HA -0.234 4.426 4.660 0.000 0.000 0.311 100 W C 2.020 178.578 176.519 0.065 0.000 1.213 100 W CA 2.385 59.830 57.345 0.168 0.000 1.274 100 W CB -0.099 29.590 29.460 0.380 0.000 1.148 100 W HN 0.248 nan 8.180 nan 0.000 0.498 101 K N 0.046 120.536 120.400 0.149 0.000 2.032 101 K HA -0.205 4.115 4.320 0.000 0.000 0.209 101 K C 2.322 178.738 176.600 -0.305 0.000 1.048 101 K CA 1.780 57.997 56.287 -0.116 0.000 0.927 101 K CB -0.919 31.691 32.500 0.184 0.000 0.712 101 K HN 0.244 nan 8.250 nan 0.000 0.441 102 A N 1.236 123.785 122.820 -0.451 0.000 1.917 102 A HA -0.164 4.156 4.320 0.000 0.000 0.219 102 A C 2.412 179.846 177.584 -0.251 0.000 1.182 102 A CA 1.786 53.513 52.037 -0.517 0.000 0.633 102 A CB -0.814 17.683 19.000 -0.839 0.000 0.819 102 A HN 0.109 nan 8.150 nan 0.000 0.448 103 V N 0.000 119.755 119.914 -0.264 0.000 2.626 103 V HA -0.223 3.897 4.120 0.000 0.000 0.252 103 V C 2.632 178.561 176.094 -0.275 0.000 1.067 103 V CA 1.866 64.039 62.300 -0.213 0.000 1.081 103 V CB -0.685 31.029 31.823 -0.181 0.000 0.686 103 V HN 0.540 nan 8.190 nan 0.000 0.468 104 Q N -0.173 119.366 119.800 -0.435 0.000 2.119 104 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 104 Q C 1.954 177.832 176.000 -0.204 0.000 0.972 104 Q CA 1.184 56.738 55.803 -0.415 0.000 0.847 104 Q CB -0.238 28.121 28.738 -0.631 0.000 0.903 104 Q HN 0.527 nan 8.270 nan 0.000 0.433 105 L N 1.089 122.228 121.223 -0.141 0.000 2.627 105 L HA 0.046 4.386 4.340 0.000 0.000 0.232 105 L C 0.000 176.855 176.870 -0.025 0.000 1.150 105 L CA -0.074 54.741 54.840 -0.042 0.000 0.917 105 L CB -0.042 42.042 42.059 0.042 0.000 1.104 105 L HN 0.040 nan 8.230 nan 0.000 0.445 106 K N -0.299 120.066 120.400 -0.057 0.000 3.069 106 K HA -0.150 4.170 4.320 0.000 0.000 0.267 106 K C -0.328 176.271 176.600 -0.001 0.000 1.082 106 K CA 0.884 57.150 56.287 -0.035 0.000 0.782 106 K CB -1.473 31.009 32.500 -0.030 0.000 1.230 106 K HN 0.259 nan 8.250 nan 0.000 0.488 107 K N 0.183 120.590 120.400 0.012 0.000 2.340 107 K HA 0.511 4.831 4.320 0.000 0.000 0.244 107 K C 0.584 177.209 176.600 0.041 0.000 0.973 107 K CA -0.884 55.439 56.287 0.060 0.000 0.828 107 K CB 1.458 34.054 32.500 0.160 0.000 1.226 107 K HN 0.022 nan 8.250 nan 0.000 0.437 108 I N 4.717 125.324 120.570 0.062 0.000 2.312 108 I HA 0.145 4.315 4.170 0.000 0.000 0.291 108 I C -1.938 174.218 176.117 0.064 0.000 1.031 108 I CA -1.795 59.535 61.300 0.051 0.000 1.293 108 I CB 1.233 39.261 38.000 0.047 0.000 1.403 108 I HN 0.122 nan 8.210 nan 0.000 0.484 109 P HA 0.234 nan 4.420 nan 0.000 0.290 109 P C -0.862 176.459 177.300 0.035 0.000 1.276 109 P CA -0.309 62.787 63.100 -0.007 0.000 0.808 109 P CB 2.008 33.623 31.700 -0.142 0.000 0.966 110 V N 4.835 124.779 119.914 0.050 0.000 2.444 110 V HA 0.391 4.511 4.120 0.000 0.000 0.294 110 V C 0.532 176.644 176.094 0.029 0.000 1.022 110 V CA -0.407 61.919 62.300 0.044 0.000 0.850 110 V CB 1.335 33.181 31.823 0.037 0.000 0.992 110 V HN 0.548 nan 8.190 nan 0.000 0.426 111 M N 2.779 122.395 119.600 0.028 0.000 2.654 111 M HA 0.740 5.220 4.480 0.000 0.000 0.310 111 M C 0.725 177.036 176.300 0.018 0.000 1.211 111 M CA -0.280 55.025 55.300 0.008 0.000 0.947 111 M CB 2.155 34.758 32.600 0.007 0.000 1.647 111 M HN 0.765 nan 8.290 nan 0.000 0.481 112 G N -0.199 108.604 108.800 0.006 0.000 3.212 112 G HA2 0.706 4.667 3.960 0.000 0.000 0.188 112 G HA3 0.706 4.667 3.960 0.000 0.000 0.188 112 G C -0.410 174.504 174.900 0.024 0.000 1.254 112 G CA -0.693 44.416 45.100 0.015 0.000 0.957 112 G HN 0.821 nan 8.290 nan 0.000 0.596 113 G N -1.851 106.970 108.800 0.034 0.000 2.651 113 G HA2 0.411 4.371 3.960 0.000 0.000 0.260 113 G HA3 0.411 4.371 3.960 0.000 0.000 0.260 113 G C 0.893 175.831 174.900 0.063 0.000 1.216 113 G CA 0.958 46.097 45.100 0.065 0.000 0.913 113 G HN 1.153 nan 8.290 nan 0.000 0.535 114 T N -4.358 110.272 114.554 0.126 0.000 3.010 114 T HA 0.231 4.581 4.350 0.000 0.000 0.252 114 T C 0.369 175.205 174.700 0.227 0.000 0.963 114 T CA 0.352 62.520 62.100 0.113 0.000 0.952 114 T CB 0.211 69.096 68.868 0.028 0.000 1.182 114 T HN 0.707 nan 8.240 nan 0.000 0.495 115 H N 0.942 120.076 119.070 0.107 0.000 3.064 115 H HA 0.447 5.003 4.556 0.000 0.000 0.352 115 H C -3.377 171.745 175.328 -0.343 0.000 1.260 115 H CA -1.438 54.586 56.048 -0.039 0.000 1.160 115 H CB 2.121 31.906 29.762 0.039 0.000 1.879 115 H HN -0.062 nan 8.280 nan 0.000 0.544 116 P HA 0.201 nan 4.420 nan 0.000 0.269 116 P C 0.638 177.705 177.300 -0.389 0.000 1.215 116 P CA 2.023 64.767 63.100 -0.592 0.000 0.780 116 P CB 0.601 31.809 31.700 -0.820 0.000 0.898 117 G N 0.344 108.964 108.800 -0.300 0.000 2.279 117 G HA2 -0.162 3.798 3.960 0.000 0.000 0.223 117 G HA3 -0.162 3.798 3.960 0.000 0.000 0.223 117 G C 0.104 174.939 174.900 -0.107 0.000 1.015 117 G CA 0.429 45.417 45.100 -0.185 0.000 0.621 117 G HN 0.854 nan 8.290 nan 0.000 0.506 118 H N -0.357 118.737 119.070 0.041 0.000 3.043 118 H HA 0.875 5.431 4.556 0.000 0.000 0.302 118 H C 0.341 175.683 175.328 0.023 0.000 1.506 118 H CA -0.051 56.018 56.048 0.034 0.000 1.282 118 H CB 0.517 30.307 29.762 0.048 0.000 1.914 118 H HN 0.583 nan 8.280 nan 0.000 0.625 119 T N -3.454 111.251 114.554 0.251 0.000 2.905 119 T HA 0.271 4.621 4.350 0.000 0.000 0.283 119 T C 1.050 175.824 174.700 0.124 0.000 1.031 119 T CA -0.191 61.994 62.100 0.143 0.000 1.002 119 T CB 0.972 69.888 68.868 0.079 0.000 1.200 119 T HN 0.846 nan 8.240 nan 0.000 0.560 120 T N -1.618 112.987 114.554 0.084 0.000 2.929 120 T HA -0.092 4.259 4.350 0.000 0.000 0.271 120 T C 1.164 175.893 174.700 0.048 0.000 1.085 120 T CA 1.223 63.365 62.100 0.069 0.000 1.125 120 T CB -0.695 68.208 68.868 0.058 0.000 0.874 120 T HN 0.572 nan 8.240 nan 0.000 0.494 121 D N 2.196 122.619 120.400 0.039 0.000 2.104 121 D HA -0.005 4.635 4.640 0.000 0.000 0.194 121 D C 2.486 178.784 176.300 -0.003 0.000 0.994 121 D CA 1.577 55.590 54.000 0.021 0.000 0.830 121 D CB -0.690 40.123 40.800 0.020 0.000 0.959 121 D HN 0.569 nan 8.370 nan 0.000 0.452 122 A N 0.622 123.427 122.820 -0.024 0.000 1.902 122 A HA -0.125 4.195 4.320 0.000 0.000 0.217 122 A C 2.551 180.068 177.584 -0.111 0.000 1.181 122 A CA 1.174 53.146 52.037 -0.107 0.000 0.623 122 A CB -0.732 18.133 19.000 -0.224 0.000 0.818 122 A HN 0.142 nan 8.150 nan 0.000 0.443 123 V N -0.064 119.820 119.914 -0.050 0.000 2.287 123 V HA -0.285 3.835 4.120 0.000 0.000 0.248 123 V C 3.061 179.222 176.094 0.111 0.000 1.053 123 V CA 2.049 64.398 62.300 0.081 0.000 1.027 123 V CB -1.280 30.603 31.823 0.100 0.000 0.646 123 V HN 0.621 nan 8.190 nan 0.000 0.447 124 A N -0.116 122.737 122.820 0.054 0.000 1.902 124 A HA -0.110 4.210 4.320 0.000 0.000 0.217 124 A C 2.424 180.002 177.584 -0.011 0.000 1.181 124 A CA 2.146 54.206 52.037 0.038 0.000 0.623 124 A CB -0.794 18.223 19.000 0.029 0.000 0.818 124 A HN 0.576 nan 8.150 nan 0.000 0.443 125 A N -0.295 122.503 122.820 -0.037 0.000 1.877 125 A HA -0.023 4.298 4.320 0.000 0.000 0.216 125 A C 2.169 179.683 177.584 -0.115 0.000 1.186 125 A CA 1.490 53.487 52.037 -0.067 0.000 0.620 125 A CB -0.618 18.345 19.000 -0.062 0.000 0.822 125 A HN 0.464 nan 8.150 nan 0.000 0.443 126 L N -0.701 120.422 121.223 -0.167 0.000 2.093 126 L HA -0.137 4.203 4.340 0.000 0.000 0.208 126 L C 2.591 179.124 176.870 -0.562 0.000 1.085 126 L CA 0.825 55.448 54.840 -0.361 0.000 0.755 126 L CB -0.440 41.378 42.059 -0.401 0.000 0.904 126 L HN 0.433 nan 8.230 nan 0.000 0.435 127 L N -0.203 120.804 121.223 -0.361 0.000 1.994 127 L HA -0.243 4.097 4.340 0.000 0.000 0.208 127 L C 2.815 179.661 176.870 -0.041 0.000 1.071 127 L CA 1.672 56.414 54.840 -0.162 0.000 0.745 127 L CB -0.405 41.723 42.059 0.115 0.000 0.892 127 L HN 0.285 nan 8.230 nan 0.000 0.431 128 A N -0.480 122.314 122.820 -0.045 0.000 1.917 128 A HA -0.316 4.004 4.320 0.000 0.000 0.219 128 A C 2.168 179.731 177.584 -0.035 0.000 1.182 128 A CA 2.119 54.137 52.037 -0.032 0.000 0.633 128 A CB -0.676 18.290 19.000 -0.056 0.000 0.819 128 A HN 0.606 nan 8.150 nan 0.000 0.448 129 E N -1.522 118.636 120.200 -0.070 0.000 2.051 129 E HA -0.201 4.149 4.350 0.000 0.000 0.192 129 E C 1.803 178.379 176.600 -0.040 0.000 0.991 129 E CA 1.341 57.700 56.400 -0.067 0.000 0.799 129 E CB -0.256 29.386 29.700 -0.096 0.000 0.748 129 E HN 0.613 nan 8.360 nan 0.000 0.449 130 F N 0.953 120.772 119.950 -0.219 0.000 2.146 130 F HA -0.087 4.440 4.527 0.000 0.000 0.298 130 F C 1.814 177.595 175.800 -0.031 0.000 1.096 130 F CA 1.219 59.122 58.000 -0.161 0.000 1.275 130 F CB 0.054 38.890 39.000 -0.274 0.000 1.008 130 F HN -0.007 nan 8.300 nan 0.000 0.480 131 L N 0.107 121.415 121.223 0.141 0.000 2.554 131 L HA -0.004 4.336 4.340 0.000 0.000 0.226 131 L C 0.675 177.557 176.870 0.019 0.000 1.137 131 L CA 0.416 55.325 54.840 0.114 0.000 0.863 131 L CB -0.599 41.568 42.059 0.181 0.000 0.985 131 L HN 0.074 nan 8.230 nan 0.000 0.451 132 K N 0.046 120.431 120.400 -0.025 0.000 3.150 132 K HA -0.173 4.147 4.320 0.000 0.000 0.267 132 K C 0.335 176.928 176.600 -0.010 0.000 1.028 132 K CA 0.249 56.517 56.287 -0.032 0.000 0.753 132 K CB -1.501 30.973 32.500 -0.042 0.000 1.288 132 K HN 0.375 nan 8.250 nan 0.000 0.473 133 A N 0.771 123.586 122.820 -0.009 0.000 2.466 133 A HA 0.051 4.371 4.320 0.000 0.000 0.238 133 A C 1.090 178.657 177.584 -0.028 0.000 1.074 133 A CA 0.070 52.098 52.037 -0.014 0.000 0.774 133 A CB 0.266 19.247 19.000 -0.031 0.000 1.015 133 A HN 0.320 nan 8.150 nan 0.000 0.498 134 D N -0.467 119.917 120.400 -0.025 0.000 2.289 134 D HA 0.120 4.760 4.640 0.000 0.000 0.207 134 D C -0.185 176.079 176.300 -0.060 0.000 0.966 134 D CA 0.949 54.931 54.000 -0.029 0.000 0.868 134 D CB 0.189 40.984 40.800 -0.008 0.000 0.943 134 D HN 0.277 nan 8.370 nan 0.000 0.514 135 L N 0.606 121.772 121.223 -0.095 0.000 2.513 135 L HA 0.380 4.720 4.340 0.000 0.000 0.261 135 L C -2.109 174.640 176.870 -0.201 0.000 0.945 135 L CA -0.970 53.784 54.840 -0.143 0.000 0.848 135 L CB 2.411 44.365 42.059 -0.174 0.000 1.334 135 L HN -0.239 nan 8.230 nan 0.000 0.407 136 L N 5.565 126.678 121.223 -0.183 0.000 2.319 136 L HA 0.737 5.077 4.340 0.000 0.000 0.281 136 L C -1.421 175.323 176.870 -0.210 0.000 1.005 136 L CA -0.320 54.404 54.840 -0.193 0.000 0.828 136 L CB 1.701 43.692 42.059 -0.113 0.000 1.227 136 L HN 0.361 nan 8.230 nan 0.000 0.415 137 V N 6.090 125.822 119.914 -0.303 0.000 2.347 137 V HA 0.444 4.564 4.120 0.000 0.000 0.280 137 V C -0.239 175.828 176.094 -0.044 0.000 1.021 137 V CA -0.662 61.518 62.300 -0.200 0.000 0.847 137 V CB 1.665 33.334 31.823 -0.257 0.000 0.990 137 V HN 0.496 nan 8.190 nan 0.000 0.444 138 V N 6.964 126.868 119.914 -0.018 0.000 2.333 138 V HA 0.426 4.546 4.120 0.000 0.000 0.274 138 V C 0.049 176.175 176.094 0.054 0.000 1.028 138 V CA -0.248 62.068 62.300 0.027 0.000 0.851 138 V CB 1.316 33.143 31.823 0.006 0.000 1.000 138 V HN 0.678 nan 8.190 nan 0.000 0.456 139 I N 4.961 125.592 120.570 0.102 0.000 2.307 139 I HA 0.328 4.499 4.170 0.000 0.000 0.287 139 I C 0.561 176.714 176.117 0.061 0.000 1.054 139 I CA 0.362 61.727 61.300 0.107 0.000 1.218 139 I CB 1.293 39.410 38.000 0.196 0.000 1.398 139 I HN 0.622 nan 8.210 nan 0.000 0.475 140 T N 2.837 117.407 114.554 0.027 0.000 2.819 140 T HA 0.255 4.605 4.350 0.000 0.000 0.271 140 T C 0.781 175.460 174.700 -0.035 0.000 0.986 140 T CA -0.566 61.533 62.100 -0.001 0.000 0.989 140 T CB 1.045 69.920 68.868 0.011 0.000 1.396 140 T HN 0.701 nan 8.240 nan 0.000 0.597 141 N N 0.122 118.797 118.700 -0.043 0.000 2.276 141 N HA 0.225 4.965 4.740 0.000 0.000 0.212 141 N C -0.118 175.367 175.510 -0.041 0.000 1.127 141 N CA -0.355 52.658 53.050 -0.062 0.000 0.834 141 N CB -0.023 38.421 38.487 -0.071 0.000 1.014 141 N HN 0.392 nan 8.380 nan 0.000 0.491 142 V N -4.726 115.182 119.914 -0.010 0.000 3.040 142 V HA 0.436 4.556 4.120 0.000 0.000 0.312 142 V C 0.393 176.537 176.094 0.082 0.000 1.115 142 V CA -0.885 61.420 62.300 0.009 0.000 0.998 142 V CB 1.904 33.727 31.823 0.000 0.000 1.042 142 V HN -0.215 nan 8.190 nan 0.000 0.433 143 D N 1.498 121.992 120.400 0.157 0.000 2.133 143 D HA 0.140 4.780 4.640 0.000 0.000 0.195 143 D C 0.846 177.264 176.300 0.196 0.000 0.997 143 D CA 2.601 56.732 54.000 0.218 0.000 0.840 143 D CB 0.263 41.278 40.800 0.358 0.000 0.947 143 D HN 1.125 nan 8.370 nan 0.000 0.452 144 G N -1.674 107.285 108.800 0.265 0.000 2.392 144 G HA2 0.255 4.216 3.960 0.000 0.000 0.260 144 G HA3 0.255 4.216 3.960 0.000 0.000 0.260 144 G C -1.553 173.455 174.900 0.179 0.000 1.226 144 G CA -0.329 44.848 45.100 0.129 0.000 0.913 144 G HN -0.030 nan 8.290 nan 0.000 0.483 145 V N 1.166 121.111 119.914 0.052 0.000 2.432 145 V HA 0.587 4.707 4.120 0.000 0.000 0.275 145 V C -0.782 175.316 176.094 0.008 0.000 1.043 145 V CA -0.282 62.067 62.300 0.082 0.000 0.925 145 V CB 0.397 32.237 31.823 0.028 0.000 0.985 145 V HN 0.502 nan 8.190 nan 0.000 0.466 146 Y N 1.675 121.979 120.300 0.007 0.000 2.567 146 Y HA 0.349 4.899 4.550 0.000 0.000 0.333 146 Y C 1.743 177.646 175.900 0.005 0.000 1.106 146 Y CA -0.590 57.514 58.100 0.006 0.000 1.157 146 Y CB 1.708 40.171 38.460 0.005 0.000 1.277 146 Y HN 0.712 nan 8.280 nan 0.000 0.490 147 T N -1.587 113.061 114.554 0.157 0.000 3.051 147 T HA 0.427 4.777 4.350 0.000 0.000 0.269 147 T C 0.433 175.186 174.700 0.089 0.000 1.127 147 T CA 0.840 62.993 62.100 0.089 0.000 1.107 147 T CB -0.245 68.661 68.868 0.062 0.000 0.898 147 T HN 0.677 nan 8.240 nan 0.000 0.517 148 A N 0.610 123.503 122.820 0.121 0.000 2.599 148 A HA 0.531 4.851 4.320 0.000 0.000 0.290 148 A C -1.501 176.106 177.584 0.038 0.000 1.101 148 A CA -0.823 51.253 52.037 0.065 0.000 0.674 148 A CB 0.661 19.688 19.000 0.044 0.000 1.277 148 A HN 0.131 nan 8.150 nan 0.000 0.419 149 D N 1.689 122.085 120.400 -0.007 0.000 2.402 149 D HA 0.158 4.798 4.640 0.000 0.000 0.268 149 D C -0.922 175.302 176.300 -0.128 0.000 1.294 149 D CA -1.082 52.883 54.000 -0.058 0.000 0.945 149 D CB 0.815 41.589 40.800 -0.043 0.000 1.112 149 D HN 0.182 nan 8.370 nan 0.000 0.517 150 P HA -0.157 nan 4.420 nan 0.000 0.222 150 P C 0.643 177.789 177.300 -0.256 0.000 1.147 150 P CA 0.764 63.602 63.100 -0.437 0.000 0.790 150 P CB 0.332 31.375 31.700 -1.096 0.000 0.780 151 K N -0.143 120.148 120.400 -0.183 0.000 2.459 151 K HA 0.037 4.357 4.320 0.000 0.000 0.193 151 K C 1.846 178.397 176.600 -0.081 0.000 1.030 151 K CA 0.515 56.731 56.287 -0.118 0.000 1.026 151 K CB 0.291 32.735 32.500 -0.093 0.000 0.809 151 K HN 0.295 nan 8.250 nan 0.000 0.504 152 K N 0.102 120.455 120.400 -0.077 0.000 2.524 152 K HA 0.016 4.336 4.320 0.000 0.000 0.210 152 K C -0.181 176.396 176.600 -0.038 0.000 1.340 152 K CA -0.170 56.087 56.287 -0.049 0.000 0.880 152 K CB 0.489 32.965 32.500 -0.039 0.000 1.616 152 K HN -0.145 nan 8.250 nan 0.000 0.457 153 D N 2.043 122.421 120.400 -0.036 0.000 2.339 153 D HA 0.069 4.709 4.640 0.000 0.000 0.256 153 D C -1.934 174.358 176.300 -0.014 0.000 1.214 153 D CA -1.692 52.297 54.000 -0.018 0.000 0.877 153 D CB 1.761 42.557 40.800 -0.006 0.000 1.111 153 D HN 0.049 nan 8.370 nan 0.000 0.478 154 P HA -0.089 nan 4.420 nan 0.000 0.220 154 P C 1.112 178.424 177.300 0.021 0.000 1.148 154 P CA 1.142 64.244 63.100 0.003 0.000 0.803 154 P CB 0.149 31.851 31.700 0.003 0.000 0.782 155 T N -3.999 110.570 114.554 0.026 0.000 3.129 155 T HA 0.322 4.672 4.350 0.000 0.000 0.251 155 T C 0.920 175.661 174.700 0.067 0.000 1.117 155 T CA -0.189 61.934 62.100 0.039 0.000 1.034 155 T CB -0.774 68.111 68.868 0.029 0.000 0.968 155 T HN 0.037 nan 8.240 nan 0.000 0.526 156 A N 1.376 124.244 122.820 0.080 0.000 2.537 156 A HA 0.520 4.840 4.320 0.000 0.000 0.260 156 A C 0.624 178.380 177.584 0.287 0.000 1.082 156 A CA 0.037 52.170 52.037 0.160 0.000 0.765 156 A CB -0.713 18.339 19.000 0.086 0.000 1.019 156 A HN 0.884 nan 8.150 nan 0.000 0.507 157 K N 3.095 123.631 120.400 0.228 0.000 2.259 157 K HA 0.597 4.917 4.320 0.000 0.000 0.252 157 K C -0.192 176.339 176.600 -0.114 0.000 0.936 157 K CA -0.699 55.653 56.287 0.108 0.000 0.810 157 K CB 1.008 33.527 32.500 0.032 0.000 1.143 157 K HN 0.881 nan 8.250 nan 0.000 0.427 158 K N 2.144 122.267 120.400 -0.461 0.000 2.276 158 K HA 0.376 4.696 4.320 0.000 0.000 0.283 158 K C -0.797 175.601 176.600 -0.337 0.000 1.044 158 K CA -0.310 55.494 56.287 -0.805 0.000 0.944 158 K CB 0.293 32.236 32.500 -0.928 0.000 1.012 158 K HN 0.627 nan 8.250 nan 0.000 0.472 159 I N 6.492 126.910 120.570 -0.254 0.000 2.307 159 I HA 0.067 4.237 4.170 0.000 0.000 0.287 159 I C 1.143 177.198 176.117 -0.103 0.000 1.054 159 I CA -0.591 60.632 61.300 -0.128 0.000 1.218 159 I CB 1.317 39.271 38.000 -0.076 0.000 1.398 159 I HN 0.610 nan 8.210 nan 0.000 0.475 160 K N 4.787 125.136 120.400 -0.085 0.000 2.063 160 K HA -0.048 4.272 4.320 0.000 0.000 0.208 160 K C 0.227 176.813 176.600 -0.023 0.000 1.048 160 K CA 1.407 57.663 56.287 -0.052 0.000 0.928 160 K CB -0.050 32.416 32.500 -0.056 0.000 0.713 160 K HN 0.532 nan 8.250 nan 0.000 0.442 161 K N 0.082 120.465 120.400 -0.028 0.000 2.501 161 K HA 0.411 4.731 4.320 0.000 0.000 0.252 161 K C -0.362 176.228 176.600 -0.017 0.000 0.934 161 K CA -0.402 55.876 56.287 -0.015 0.000 0.797 161 K CB 2.447 34.936 32.500 -0.017 0.000 1.270 161 K HN -0.010 nan 8.250 nan 0.000 0.431 162 M N -0.574 119.019 119.600 -0.011 0.000 2.721 162 M HA 0.527 5.007 4.480 0.000 0.000 0.271 162 M C -1.678 174.616 176.300 -0.009 0.000 1.259 162 M CA -1.126 54.167 55.300 -0.011 0.000 0.835 162 M CB 2.075 34.668 32.600 -0.011 0.000 1.689 162 M HN 0.212 nan 8.290 nan 0.000 0.470 163 K N 0.292 120.686 120.400 -0.009 0.000 2.123 163 K HA 0.473 4.793 4.320 0.000 0.000 0.248 163 K C -2.209 174.386 176.600 -0.009 0.000 0.969 163 K CA -1.770 54.511 56.287 -0.009 0.000 0.882 163 K CB 1.314 33.809 32.500 -0.009 0.000 1.080 163 K HN 0.305 nan 8.250 nan 0.000 0.441 164 P HA -0.236 nan 4.420 nan 0.000 0.218 164 P C 0.279 177.575 177.300 -0.006 0.000 1.152 164 P CA 1.527 64.622 63.100 -0.009 0.000 0.857 164 P CB 0.264 31.956 31.700 -0.012 0.000 0.787 165 E N -0.494 119.702 120.200 -0.006 0.000 2.110 165 E HA -0.186 4.164 4.350 0.000 0.000 0.193 165 E C 1.976 178.575 176.600 -0.002 0.000 0.988 165 E CA 1.047 57.445 56.400 -0.004 0.000 0.804 165 E CB -0.832 28.865 29.700 -0.004 0.000 0.745 165 E HN 0.397 nan 8.360 nan 0.000 0.458 166 E N 0.115 120.314 120.200 -0.003 0.000 2.038 166 E HA -0.194 4.156 4.350 0.000 0.000 0.195 166 E C 2.080 178.681 176.600 0.002 0.000 1.000 166 E CA 0.965 57.365 56.400 -0.001 0.000 0.803 166 E CB -0.225 29.473 29.700 -0.004 0.000 0.750 166 E HN 0.147 nan 8.360 nan 0.000 0.448 167 L N 1.259 122.482 121.223 0.001 0.000 2.079 167 L HA -0.196 4.144 4.340 0.000 0.000 0.210 167 L C 2.183 179.056 176.870 0.006 0.000 1.081 167 L CA 1.407 56.250 54.840 0.004 0.000 0.752 167 L CB -0.353 41.707 42.059 0.001 0.000 0.896 167 L HN 0.109 nan 8.230 nan 0.000 0.433 168 L N -0.911 120.314 121.223 0.003 0.000 2.017 168 L HA -0.209 4.132 4.340 0.000 0.000 0.208 168 L C 2.508 179.383 176.870 0.007 0.000 1.073 168 L CA 1.583 56.426 54.840 0.005 0.000 0.745 168 L CB -0.622 41.439 42.059 0.002 0.000 0.894 168 L HN 0.342 nan 8.230 nan 0.000 0.432 169 E N 0.428 120.631 120.200 0.006 0.000 2.023 169 E HA -0.247 4.103 4.350 0.000 0.000 0.196 169 E C 2.254 178.861 176.600 0.011 0.000 1.003 169 E CA 1.458 57.863 56.400 0.007 0.000 0.809 169 E CB -0.234 29.470 29.700 0.006 0.000 0.755 169 E HN 0.441 nan 8.360 nan 0.000 0.449 170 I N 1.120 121.697 120.570 0.013 0.000 2.151 170 I HA -0.262 3.908 4.170 0.000 0.000 0.243 170 I C 2.343 178.472 176.117 0.020 0.000 1.080 170 I CA 1.005 62.316 61.300 0.019 0.000 1.339 170 I CB -0.255 37.759 38.000 0.023 0.000 1.039 170 I HN 0.001 nan 8.210 nan 0.000 0.409 171 V N 0.808 120.733 119.914 0.017 0.000 2.970 171 V HA -0.113 4.007 4.120 0.000 0.000 0.260 171 V C 2.288 178.391 176.094 0.015 0.000 1.100 171 V CA 1.746 64.056 62.300 0.017 0.000 1.122 171 V CB -0.857 30.975 31.823 0.015 0.000 0.721 171 V HN 0.573 nan 8.190 nan 0.000 0.483 172 G N -0.002 108.806 108.800 0.013 0.000 2.437 172 G HA2 0.025 3.985 3.960 0.000 0.000 0.212 172 G HA3 0.025 3.985 3.960 0.000 0.000 0.212 172 G C 1.100 176.007 174.900 0.012 0.000 1.174 172 G CA 0.663 45.770 45.100 0.012 0.000 0.811 172 G HN 0.570 nan 8.290 nan 0.000 0.537 183 V N 1.141 121.073 119.914 0.029 0.000 2.324 183 V HA 0.040 4.160 4.120 0.000 0.000 0.250 183 V C 1.043 177.151 176.094 0.024 0.000 1.060 183 V CA 1.263 63.581 62.300 0.031 0.000 1.042 183 V CB -1.081 30.772 31.823 0.050 0.000 0.650 183 V HN 0.816 nan 8.190 nan 0.000 0.450 184 I N 0.832 121.415 120.570 0.022 0.000 2.603 184 I HA 0.437 4.607 4.170 0.000 0.000 0.300 184 I C -0.596 175.532 176.117 0.018 0.000 1.017 184 I CA -0.753 60.557 61.300 0.018 0.000 1.098 184 I CB 1.910 39.917 38.000 0.013 0.000 1.279 184 I HN 0.157 nan 8.210 nan 0.000 0.437 185 D N 6.414 126.826 120.400 0.020 0.000 2.350 185 D HA 0.173 4.813 4.640 0.000 0.000 0.249 185 D C -1.905 174.409 176.300 0.023 0.000 1.119 185 D CA -1.573 52.443 54.000 0.026 0.000 0.886 185 D CB 1.553 42.375 40.800 0.037 0.000 1.195 185 D HN 0.115 nan 8.370 nan 0.000 0.437 186 P HA -0.231 nan 4.420 nan 0.000 0.216 186 P C 1.517 178.829 177.300 0.020 0.000 1.167 186 P CA 0.936 64.049 63.100 0.021 0.000 0.914 186 P CB -0.018 31.696 31.700 0.024 0.000 0.793 187 L N -0.536 120.705 121.223 0.031 0.000 2.012 187 L HA -0.175 4.165 4.340 0.000 0.000 0.210 187 L C 2.207 179.076 176.870 -0.002 0.000 1.073 187 L CA 2.351 57.207 54.840 0.026 0.000 0.748 187 L CB -1.608 40.486 42.059 0.059 0.000 0.891 187 L HN -0.093 nan 8.230 nan 0.000 0.431 188 A N -0.504 122.313 122.820 -0.005 0.000 1.940 188 A HA -0.131 4.189 4.320 0.000 0.000 0.219 188 A C 2.454 180.028 177.584 -0.017 0.000 1.176 188 A CA 1.947 53.972 52.037 -0.021 0.000 0.631 188 A CB -1.198 17.795 19.000 -0.011 0.000 0.814 188 A HN 0.628 nan 8.150 nan 0.000 0.446 189 A N -0.280 122.536 122.820 -0.005 0.000 1.930 189 A HA -0.147 4.173 4.320 0.000 0.000 0.217 189 A C 2.121 179.700 177.584 -0.008 0.000 1.175 189 A CA 1.940 53.973 52.037 -0.005 0.000 0.627 189 A CB -0.406 18.595 19.000 0.002 0.000 0.815 189 A HN 0.578 nan 8.150 nan 0.000 0.443 190 K N -0.264 120.132 120.400 -0.006 0.000 2.148 190 K HA -0.022 4.298 4.320 0.000 0.000 0.204 190 K C 1.697 178.287 176.600 -0.016 0.000 1.050 190 K CA 1.318 57.600 56.287 -0.007 0.000 0.942 190 K CB -0.269 32.230 32.500 -0.001 0.000 0.724 190 K HN 0.504 nan 8.250 nan 0.000 0.446 191 I N 0.806 121.361 120.570 -0.025 0.000 2.286 191 I HA -0.229 3.941 4.170 0.000 0.000 0.245 191 I C 2.127 178.222 176.117 -0.037 0.000 1.104 191 I CA 0.934 62.212 61.300 -0.037 0.000 1.397 191 I CB -0.127 37.839 38.000 -0.056 0.000 1.072 191 I HN 0.136 nan 8.210 nan 0.000 0.417 192 I N 0.880 121.430 120.570 -0.033 0.000 2.286 192 I HA -0.271 3.899 4.170 0.000 0.000 0.248 192 I C 2.720 178.822 176.117 -0.026 0.000 1.115 192 I CA 1.334 62.615 61.300 -0.032 0.000 1.392 192 I CB -0.377 37.607 38.000 -0.028 0.000 1.065 192 I HN 0.185 nan 8.210 nan 0.000 0.418 193 A N 1.473 124.281 122.820 -0.020 0.000 1.930 193 A HA -0.166 4.154 4.320 0.000 0.000 0.215 193 A C 2.376 179.949 177.584 -0.017 0.000 1.176 193 A CA 1.310 53.337 52.037 -0.016 0.000 0.632 193 A CB -0.509 18.484 19.000 -0.011 0.000 0.819 193 A HN 0.503 nan 8.150 nan 0.000 0.445 194 R N -1.408 119.081 120.500 -0.019 0.000 2.148 194 R HA 0.007 4.347 4.340 0.000 0.000 0.223 194 R C 1.136 177.422 176.300 -0.023 0.000 1.088 194 R CA 1.884 57.972 56.100 -0.019 0.000 0.985 194 R CB -0.639 29.650 30.300 -0.018 0.000 0.880 194 R HN 0.239 nan 8.270 nan 0.000 0.451 195 T N -0.634 113.903 114.554 -0.028 0.000 2.990 195 T HA 0.222 4.572 4.350 0.000 0.000 0.250 195 T C 0.798 175.480 174.700 -0.029 0.000 1.041 195 T CA 0.494 62.576 62.100 -0.031 0.000 1.010 195 T CB 0.800 69.644 68.868 -0.039 0.000 1.003 195 T HN 0.586 nan 8.240 nan 0.000 0.499 196 G N 2.511 111.295 108.800 -0.027 0.000 2.225 196 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 196 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 196 G C 0.020 174.903 174.900 -0.029 0.000 1.060 196 G CA -0.345 44.740 45.100 -0.025 0.000 0.833 196 G HN 0.589 nan 8.290 nan 0.000 0.498 197 I N 0.392 120.941 120.570 -0.035 0.000 2.581 197 I HA 0.087 4.257 4.170 0.000 0.000 0.285 197 I C 1.197 177.289 176.117 -0.042 0.000 1.129 197 I CA 0.083 61.358 61.300 -0.042 0.000 1.397 197 I CB 0.728 38.699 38.000 -0.049 0.000 1.399 197 I HN 0.170 nan 8.210 nan 0.000 0.537 198 K N 5.942 126.315 120.400 -0.044 0.000 2.402 198 K HA 0.128 4.448 4.320 0.000 0.000 0.285 198 K C -0.642 175.923 176.600 -0.058 0.000 1.054 198 K CA 0.193 56.455 56.287 -0.043 0.000 1.001 198 K CB 0.316 32.792 32.500 -0.041 0.000 0.946 198 K HN 0.587 nan 8.250 nan 0.000 0.473 199 T N 5.388 119.912 114.554 -0.049 0.000 2.841 199 T HA 0.454 4.804 4.350 0.000 0.000 0.283 199 T C -0.252 174.413 174.700 -0.058 0.000 1.000 199 T CA -0.625 61.438 62.100 -0.061 0.000 0.977 199 T CB 0.894 69.733 68.868 -0.048 0.000 0.979 199 T HN 0.454 nan 8.240 nan 0.000 0.446 200 I N 2.617 123.131 120.570 -0.094 0.000 2.433 200 I HA 0.484 4.654 4.170 0.000 0.000 0.292 200 I C -0.734 175.309 176.117 -0.124 0.000 1.001 200 I CA -1.065 60.153 61.300 -0.137 0.000 1.119 200 I CB 1.965 39.821 38.000 -0.240 0.000 1.289 200 I HN 0.274 nan 8.210 nan 0.000 0.438 201 V N 7.403 127.256 119.914 -0.102 0.000 2.350 201 V HA 0.505 4.626 4.120 0.000 0.000 0.285 201 V C -0.045 176.020 176.094 -0.049 0.000 1.014 201 V CA -0.418 61.854 62.300 -0.048 0.000 0.831 201 V CB 1.209 33.030 31.823 -0.004 0.000 1.000 201 V HN 0.555 nan 8.190 nan 0.000 0.433 202 I N 1.745 122.294 120.570 -0.035 0.000 3.145 202 I HA 1.047 5.217 4.170 0.000 0.000 0.313 202 I C 0.438 176.578 176.117 0.039 0.000 1.122 202 I CA -0.802 60.497 61.300 -0.002 0.000 0.987 202 I CB 2.288 40.269 38.000 -0.032 0.000 1.236 202 I HN 0.536 nan 8.210 nan 0.000 0.453 203 G N 1.121 109.954 108.800 0.054 0.000 2.753 203 G HA2 0.381 4.341 3.960 0.000 0.000 0.285 203 G HA3 0.381 4.341 3.960 0.000 0.000 0.285 203 G C 0.094 175.024 174.900 0.050 0.000 1.344 203 G CA -0.762 44.361 45.100 0.039 0.000 1.050 203 G HN 0.757 nan 8.290 nan 0.000 0.532 204 K N -0.560 119.846 120.400 0.010 0.000 2.063 204 K HA -0.106 4.214 4.320 0.000 0.000 0.208 204 K C 2.293 178.961 176.600 0.113 0.000 1.048 204 K CA 1.315 57.630 56.287 0.047 0.000 0.928 204 K CB -0.021 32.441 32.500 -0.063 0.000 0.713 204 K HN 0.364 nan 8.250 nan 0.000 0.442 205 E N 1.288 121.535 120.200 0.078 0.000 2.033 205 E HA -0.217 4.133 4.350 0.000 0.000 0.199 205 E C 1.766 178.426 176.600 0.100 0.000 1.011 205 E CA 1.462 57.912 56.400 0.085 0.000 0.815 205 E CB -0.284 29.458 29.700 0.069 0.000 0.755 205 E HN 0.263 nan 8.360 nan 0.000 0.451 206 D N 0.021 120.481 120.400 0.100 0.000 2.218 206 D HA -0.101 4.539 4.640 0.000 0.000 0.204 206 D C 1.671 178.041 176.300 0.117 0.000 0.976 206 D CA 1.066 55.132 54.000 0.110 0.000 0.853 206 D CB -0.167 40.702 40.800 0.115 0.000 0.939 206 D HN 0.162 nan 8.370 nan 0.000 0.481 207 A N 0.935 123.835 122.820 0.133 0.000 2.125 207 A HA -0.187 4.133 4.320 0.000 0.000 0.219 207 A C 1.963 179.620 177.584 0.122 0.000 1.156 207 A CA 1.005 53.133 52.037 0.152 0.000 0.671 207 A CB -0.355 18.794 19.000 0.249 0.000 0.794 207 A HN 0.164 nan 8.150 nan 0.000 0.459 208 K N -0.704 119.770 120.400 0.123 0.000 2.360 208 K HA -0.100 4.220 4.320 0.000 0.000 0.201 208 K C -0.057 176.592 176.600 0.082 0.000 1.046 208 K CA 1.095 57.439 56.287 0.095 0.000 0.945 208 K CB 0.084 32.640 32.500 0.094 0.000 0.750 208 K HN 0.322 nan 8.250 nan 0.000 0.464 209 D N 0.157 120.617 120.400 0.099 0.000 2.468 209 D HA 0.114 4.754 4.640 0.000 0.000 0.272 209 D C 0.633 177.020 176.300 0.144 0.000 1.221 209 D CA -0.135 53.938 54.000 0.121 0.000 0.860 209 D CB 0.355 41.234 40.800 0.132 0.000 1.190 209 D HN -0.077 nan 8.370 nan 0.000 0.509 210 L N 1.367 122.667 121.223 0.128 0.000 2.191 210 L HA -0.103 4.237 4.340 0.000 0.000 0.212 210 L C 2.150 179.131 176.870 0.186 0.000 1.103 210 L CA 0.726 55.653 54.840 0.145 0.000 0.769 210 L CB -0.406 41.697 42.059 0.073 0.000 0.908 210 L HN 0.312 nan 8.230 nan 0.000 0.438 211 F N 1.244 121.232 119.950 0.062 0.000 2.095 211 F HA -0.226 4.301 4.527 0.000 0.000 0.298 211 F C 2.686 178.526 175.800 0.066 0.000 1.104 211 F CA 1.617 59.656 58.000 0.066 0.000 1.232 211 F CB -0.170 38.865 39.000 0.059 0.000 0.987 211 F HN -0.106 nan 8.300 nan 0.000 0.475 212 R N -0.370 120.173 120.500 0.071 0.000 2.090 212 R HA -0.073 4.267 4.340 0.000 0.000 0.228 212 R C 2.188 178.486 176.300 -0.002 0.000 1.110 212 R CA 1.380 57.465 56.100 -0.026 0.000 0.973 212 R CB -0.825 29.532 30.300 0.095 0.000 0.869 212 R HN 0.248 nan 8.270 nan 0.000 0.440 213 V N 2.829 122.788 119.914 0.074 0.000 2.287 213 V HA -0.248 3.872 4.120 0.000 0.000 0.248 213 V C 2.341 178.482 176.094 0.077 0.000 1.053 213 V CA 2.106 64.477 62.300 0.119 0.000 1.027 213 V CB -0.570 31.310 31.823 0.095 0.000 0.646 213 V HN 0.421 nan 8.190 nan 0.000 0.447 214 I N -2.256 118.311 120.570 -0.005 0.000 3.176 214 I HA -0.099 4.071 4.170 0.000 0.000 0.275 214 I C 1.912 177.969 176.117 -0.101 0.000 1.298 214 I CA 1.462 62.721 61.300 -0.069 0.000 1.445 214 I CB -0.543 37.379 38.000 -0.130 0.000 1.075 214 I HN 0.217 nan 8.210 nan 0.000 0.482 215 K N 1.413 121.739 120.400 -0.123 0.000 2.393 215 K HA 0.267 4.587 4.320 0.000 0.000 0.193 215 K C 1.235 177.799 176.600 -0.060 0.000 1.026 215 K CA 0.617 56.824 56.287 -0.133 0.000 1.064 215 K CB 0.515 32.884 32.500 -0.219 0.000 0.833 215 K HN 0.604 nan 8.250 nan 0.000 0.521 216 G N 2.343 111.153 108.800 0.017 0.000 2.163 216 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 216 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 216 G C -0.414 174.411 174.900 -0.126 0.000 0.991 216 G CA 0.002 45.110 45.100 0.013 0.000 0.653 216 G HN 0.341 nan 8.290 nan 0.000 0.518 217 D N 1.164 121.542 120.400 -0.038 0.000 2.494 217 D HA 0.526 5.166 4.640 0.000 0.000 0.217 217 D C 0.436 176.753 176.300 0.028 0.000 1.153 217 D CA -0.181 53.781 54.000 -0.064 0.000 0.954 217 D CB -0.461 40.323 40.800 -0.026 0.000 1.034 217 D HN 0.791 nan 8.370 nan 0.000 0.518 218 H N -0.898 118.171 119.070 -0.002 0.000 2.981 218 H HA 0.426 4.982 4.556 0.000 0.000 0.327 218 H C -0.872 174.460 175.328 0.007 0.000 1.342 218 H CA -1.038 55.017 56.048 0.012 0.000 1.123 218 H CB 0.343 30.116 29.762 0.018 0.000 1.851 218 H HN 0.003 nan 8.280 nan 0.000 0.531 219 N N -0.491 118.326 118.700 0.194 0.000 2.238 219 N HA 0.261 5.002 4.740 0.000 0.000 0.222 219 N C 0.448 176.070 175.510 0.187 0.000 1.133 219 N CA 0.091 53.209 53.050 0.114 0.000 0.854 219 N CB 1.098 39.630 38.487 0.076 0.000 1.041 219 N HN 0.717 nan 8.380 nan 0.000 0.510 220 G N -0.422 108.642 108.800 0.439 0.000 2.531 220 G HA2 0.295 4.255 3.960 0.000 0.000 0.253 220 G HA3 0.295 4.255 3.960 0.000 0.000 0.253 220 G C -0.329 174.695 174.900 0.208 0.000 1.439 220 G CA -0.170 45.067 45.100 0.228 0.000 1.056 220 G HN -0.001 nan 8.290 nan 0.000 0.555 221 T N 0.180 114.794 114.554 0.101 0.000 2.823 221 T HA 0.573 4.923 4.350 0.000 0.000 0.279 221 T C -0.462 174.288 174.700 0.083 0.000 0.998 221 T CA -0.096 62.047 62.100 0.072 0.000 0.994 221 T CB 1.540 70.413 68.868 0.009 0.000 0.960 221 T HN 0.360 nan 8.240 nan 0.000 0.448 222 T N 3.597 118.206 114.554 0.091 0.000 2.779 222 T HA 0.595 4.946 4.350 0.000 0.000 0.280 222 T C -0.205 174.506 174.700 0.019 0.000 0.987 222 T CA -0.448 61.691 62.100 0.066 0.000 0.966 222 T CB 0.364 69.289 68.868 0.094 0.000 0.933 222 T HN 0.398 nan 8.240 nan 0.000 0.442 223 I N 4.039 124.610 120.570 0.001 0.000 2.389 223 I HA 0.514 4.684 4.170 0.000 0.000 0.288 223 I C -0.012 176.097 176.117 -0.013 0.000 0.999 223 I CA -0.582 60.714 61.300 -0.008 0.000 1.129 223 I CB 1.342 39.335 38.000 -0.012 0.000 1.288 223 I HN 0.721 nan 8.210 nan 0.000 0.444 224 E N 6.166 126.359 120.200 -0.012 0.000 2.401 224 E HA 0.529 4.879 4.350 0.000 0.000 0.280 224 E C -3.041 173.550 176.600 -0.014 0.000 1.039 224 E CA -1.910 54.481 56.400 -0.015 0.000 0.814 224 E CB 1.700 31.391 29.700 -0.015 0.000 1.275 224 E HN 0.093 nan 8.360 nan 0.000 0.448 999 H N 0.000 119.066 119.070 -0.006 0.000 2.539 999 H HA 0.000 4.556 4.556 0.000 0.000 0.296 999 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 999 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 999 H HN 0.000 nan 8.280 nan 0.000 0.496