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 3bzu_1_A DATA FIRST_RESID 25 DATA SEQUENCE EEFRPEMLQG KKVIVTGASK GIGREMAYHL AKMGAHVVVT ARSKETLQKV DATA SEQUENCE VSHCLELGAA SAHYIAGTME DMTFAEQFVA QAGKLMGGLD MLILNHITNT DATA SEQUENCE SLNLFHDDIH HVRKSMEVNF LSYVVLTVAA LPMLKQSNGS IVVVSSLAGK DATA SEQUENCE VAYPMVAAYS ASKFALDGFF SSIRKEYSVS RVNVSITLCV LGLIDTETAM DATA SEQUENCE KAVSGIVHMQ AAPKEECALE IIKGGALRQE EVYYDSSLWT TLLIRNPSRK DATA SEQUENCE ILEFLYSTSY NMD 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.627 176.600 0.045 0.000 1.382 25 E CA 0.000 56.418 56.400 0.029 0.000 0.976 25 E CB 0.000 29.710 29.700 0.017 0.000 0.812 26 E N 1.912 122.140 120.200 0.047 0.000 2.435 26 E HA 0.197 4.535 4.350 -0.020 0.000 0.256 26 E C -0.925 175.736 176.600 0.102 0.000 1.245 26 E CA -0.576 55.871 56.400 0.079 0.000 0.989 26 E CB 0.530 30.270 29.700 0.067 0.000 0.983 26 E HN 0.473 nan 8.360 nan 0.000 0.480 27 F N 1.507 121.459 119.950 0.005 0.000 2.443 27 F HA 0.299 4.814 4.527 -0.019 0.000 0.353 27 F C -0.243 175.558 175.800 0.002 0.000 1.101 27 F CA 0.048 58.048 58.000 0.000 0.000 1.226 27 F CB 0.562 39.557 39.000 -0.007 0.000 1.140 27 F HN 0.259 nan 8.300 nan 0.000 0.557 28 R N 6.892 126.820 120.500 -0.954 0.000 2.515 28 R HA 0.234 4.562 4.340 -0.020 0.000 0.291 28 R C -1.985 173.748 176.300 -0.945 0.000 1.046 28 R CA -1.690 54.004 56.100 -0.677 0.000 0.914 28 R CB 1.681 31.786 30.300 -0.325 0.000 1.191 28 R HN 0.361 nan 8.270 nan 0.000 0.435 29 P HA -0.258 nan 4.420 nan 0.000 0.219 29 P C 0.189 177.378 177.300 -0.185 0.000 1.149 29 P CA 1.503 64.448 63.100 -0.258 0.000 0.835 29 P CB 0.357 32.027 31.700 -0.050 0.000 0.778 30 E N -1.358 118.725 120.200 -0.194 0.000 2.418 30 E HA -0.048 4.290 4.350 -0.020 0.000 0.197 30 E C 1.920 178.456 176.600 -0.106 0.000 1.026 30 E CA 0.497 56.828 56.400 -0.115 0.000 0.862 30 E CB -0.505 29.139 29.700 -0.094 0.000 0.799 30 E HN 0.322 nan 8.360 nan 0.000 0.518 31 M N 0.079 119.575 119.600 -0.173 0.000 2.279 31 M HA -0.132 4.336 4.480 -0.020 0.000 0.264 31 M C 1.420 177.710 176.300 -0.016 0.000 1.062 31 M CA 0.940 56.178 55.300 -0.103 0.000 1.099 31 M CB 0.211 32.723 32.600 -0.147 0.000 1.394 31 M HN 0.121 nan 8.290 nan 0.000 0.426 32 L N -0.715 120.509 121.223 0.003 0.000 2.554 32 L HA 0.157 4.485 4.340 -0.020 0.000 0.225 32 L C 0.837 177.734 176.870 0.044 0.000 1.104 32 L CA 0.558 55.431 54.840 0.055 0.000 0.866 32 L CB -0.768 41.352 42.059 0.103 0.000 1.047 32 L HN 0.301 nan 8.230 nan 0.000 0.468 33 Q N 0.535 120.345 119.800 0.017 0.000 2.275 33 Q HA 0.143 4.471 4.340 -0.020 0.000 0.293 33 Q C 1.127 177.152 176.000 0.042 0.000 1.129 33 Q CA 0.942 56.754 55.803 0.015 0.000 0.971 33 Q CB 0.100 28.836 28.738 -0.004 0.000 1.098 33 Q HN 0.501 nan 8.270 nan 0.000 0.386 34 G N 3.140 111.975 108.800 0.059 0.000 2.179 34 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.257 34 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.257 34 G C -0.298 174.727 174.900 0.210 0.000 1.010 34 G CA 0.005 45.203 45.100 0.163 0.000 0.736 34 G HN 0.446 nan 8.290 nan 0.000 0.513 35 K N 0.387 120.875 120.400 0.146 0.000 2.249 35 K HA 0.352 4.660 4.320 -0.020 0.000 0.280 35 K C 0.568 177.260 176.600 0.154 0.000 1.033 35 K CA -0.309 56.049 56.287 0.119 0.000 0.946 35 K CB 1.039 33.587 32.500 0.080 0.000 1.005 35 K HN 0.331 nan 8.250 nan 0.000 0.469 36 K N 1.817 122.275 120.400 0.096 0.000 2.284 36 K HA 0.276 4.584 4.320 -0.020 0.000 0.287 36 K C -0.446 176.194 176.600 0.067 0.000 1.081 36 K CA -0.389 55.946 56.287 0.080 0.000 0.910 36 K CB 0.811 33.304 32.500 -0.012 0.000 1.088 36 K HN 0.172 nan 8.250 nan 0.000 0.478 37 V N 4.752 124.721 119.914 0.091 0.000 2.680 37 V HA 0.461 4.568 4.120 -0.020 0.000 0.309 37 V C -0.163 175.982 176.094 0.086 0.000 1.052 37 V CA -0.957 61.389 62.300 0.077 0.000 0.908 37 V CB 1.930 33.803 31.823 0.083 0.000 1.001 37 V HN 0.626 nan 8.190 nan 0.000 0.431 38 I N 3.356 123.975 120.570 0.081 0.000 2.441 38 I HA 0.588 4.745 4.170 -0.020 0.000 0.295 38 I C -0.966 175.225 176.117 0.122 0.000 0.994 38 I CA -0.783 60.597 61.300 0.133 0.000 1.144 38 I CB 2.120 40.208 38.000 0.148 0.000 1.314 38 I HN 0.296 nan 8.210 nan 0.000 0.445 39 V N 4.124 124.123 119.914 0.141 0.000 2.483 39 V HA 0.368 4.476 4.120 -0.020 0.000 0.297 39 V C 0.175 176.317 176.094 0.080 0.000 1.027 39 V CA -0.658 61.692 62.300 0.083 0.000 0.855 39 V CB 1.788 33.644 31.823 0.055 0.000 0.995 39 V HN 0.857 nan 8.190 nan 0.000 0.424 40 T N 0.490 115.075 114.554 0.052 0.000 2.902 40 T HA 0.603 4.940 4.350 -0.020 0.000 0.280 40 T C 0.931 175.676 174.700 0.076 0.000 0.992 40 T CA 0.214 62.337 62.100 0.039 0.000 1.015 40 T CB 1.472 70.400 68.868 0.102 0.000 1.044 40 T HN 2.067 nan 8.240 nan 0.000 0.520 41 G N 0.363 109.203 108.800 0.067 0.000 2.386 41 G HA2 0.036 3.983 3.960 -0.020 0.000 0.295 41 G HA3 0.036 3.983 3.960 -0.020 0.000 0.295 41 G C 0.574 175.485 174.900 0.020 0.000 0.979 41 G CA 0.065 45.209 45.100 0.072 0.000 1.193 41 G HN 1.549 nan 8.290 nan 0.000 0.508 42 A N -0.168 122.648 122.820 -0.007 0.000 2.465 42 A HA 0.605 4.913 4.320 -0.020 0.000 0.255 42 A C 2.088 179.631 177.584 -0.068 0.000 1.274 42 A CA 1.276 53.292 52.037 -0.035 0.000 0.920 42 A CB 0.014 19.011 19.000 -0.006 0.000 1.033 42 A HN 1.566 nan 8.150 nan 0.000 0.516 43 S N 0.199 115.865 115.700 -0.057 0.000 2.501 43 S HA 0.147 4.605 4.470 -0.020 0.000 0.220 43 S C 0.742 175.299 174.600 -0.071 0.000 0.997 43 S CA 0.489 58.647 58.200 -0.070 0.000 0.919 43 S CB -0.198 62.960 63.200 -0.070 0.000 0.778 43 S HN 0.689 nan 8.310 nan 0.000 0.523 44 K N -1.240 119.122 120.400 -0.063 0.000 2.428 44 K HA 0.627 4.934 4.320 -0.020 0.000 0.279 44 K C 0.576 177.146 176.600 -0.050 0.000 1.041 44 K CA -0.635 55.618 56.287 -0.057 0.000 0.887 44 K CB 0.291 32.772 32.500 -0.031 0.000 1.535 44 K HN 0.380 nan 8.250 nan 0.000 0.417 45 G N 0.819 109.597 108.800 -0.036 0.000 2.564 45 G HA2 -0.328 3.620 3.960 -0.020 0.000 0.273 45 G HA3 -0.328 3.620 3.960 -0.020 0.000 0.273 45 G C 0.744 175.626 174.900 -0.029 0.000 1.242 45 G CA 0.422 45.512 45.100 -0.017 0.000 0.951 45 G HN 0.661 nan 8.290 nan 0.000 0.564 46 I N 1.820 122.384 120.570 -0.010 0.000 2.361 46 I HA -0.044 4.114 4.170 -0.020 0.000 0.251 46 I C 3.029 179.126 176.117 -0.033 0.000 1.133 46 I CA 1.900 63.192 61.300 -0.014 0.000 1.413 46 I CB -0.656 37.343 38.000 -0.003 0.000 1.073 46 I HN 0.664 nan 8.210 nan 0.000 0.424 47 G N 0.752 109.532 108.800 -0.033 0.000 2.421 47 G HA2 -0.295 3.652 3.960 -0.020 0.000 0.216 47 G HA3 -0.295 3.652 3.960 -0.020 0.000 0.216 47 G C 1.745 176.581 174.900 -0.106 0.000 1.171 47 G CA 0.917 45.991 45.100 -0.042 0.000 0.775 47 G HN 0.315 nan 8.290 nan 0.000 0.543 48 R N 0.283 120.682 120.500 -0.169 0.000 2.080 48 R HA -0.106 4.222 4.340 -0.020 0.000 0.236 48 R C 2.454 178.441 176.300 -0.521 0.000 1.137 48 R CA 1.761 57.639 56.100 -0.370 0.000 0.943 48 R CB -0.253 29.835 30.300 -0.353 0.000 0.846 48 R HN 0.209 nan 8.270 nan 0.000 0.431 49 E N 0.654 120.689 120.200 -0.276 0.000 2.097 49 E HA -0.248 4.089 4.350 -0.020 0.000 0.196 49 E C 2.045 178.645 176.600 -0.001 0.000 1.000 49 E CA 1.738 58.061 56.400 -0.128 0.000 0.804 49 E CB -0.325 29.376 29.700 0.002 0.000 0.740 49 E HN 0.524 nan 8.360 nan 0.000 0.454 50 M N 0.165 119.775 119.600 0.016 0.000 2.117 50 M HA -0.132 4.335 4.480 -0.020 0.000 0.262 50 M C 2.428 178.770 176.300 0.070 0.000 1.065 50 M CA 1.567 56.916 55.300 0.081 0.000 1.114 50 M CB -0.426 32.188 32.600 0.022 0.000 1.361 50 M HN 0.088 nan 8.290 nan 0.000 0.408 51 A N -0.023 122.780 122.820 -0.027 0.000 1.917 51 A HA -0.205 4.103 4.320 -0.020 0.000 0.219 51 A C 1.834 179.500 177.584 0.136 0.000 1.182 51 A CA 1.679 53.723 52.037 0.012 0.000 0.633 51 A CB -1.021 17.936 19.000 -0.071 0.000 0.819 51 A HN 0.464 nan 8.150 nan 0.000 0.448 52 Y N -0.443 119.881 120.300 0.040 0.000 2.200 52 Y HA -0.137 4.401 4.550 -0.020 0.000 0.290 52 Y C 2.616 178.492 175.900 -0.041 0.000 1.137 52 Y CA 0.827 58.925 58.100 -0.003 0.000 1.163 52 Y CB -1.140 37.311 38.460 -0.015 0.000 0.988 52 Y HN 0.465 nan 8.280 nan 0.000 0.518 53 H N -0.301 118.883 119.070 0.189 0.000 2.321 53 H HA -0.112 4.432 4.556 -0.021 0.000 0.300 53 H C 2.395 177.783 175.328 0.100 0.000 1.087 53 H CA 1.640 57.759 56.048 0.117 0.000 1.319 53 H CB -0.488 29.317 29.762 0.073 0.000 1.379 53 H HN 0.298 nan 8.280 nan 0.000 0.501 54 L N 0.146 121.502 121.223 0.223 0.000 2.046 54 L HA -0.148 4.180 4.340 -0.020 0.000 0.208 54 L C 2.958 179.890 176.870 0.103 0.000 1.077 54 L CA 0.920 55.848 54.840 0.147 0.000 0.747 54 L CB -0.517 41.614 42.059 0.121 0.000 0.896 54 L HN 0.195 nan 8.230 nan 0.000 0.432 55 A N 0.285 123.167 122.820 0.104 0.000 1.892 55 A HA -0.269 4.038 4.320 -0.020 0.000 0.218 55 A C 2.329 179.921 177.584 0.013 0.000 1.188 55 A CA 2.035 54.101 52.037 0.049 0.000 0.631 55 A CB -0.438 18.603 19.000 0.069 0.000 0.822 55 A HN 0.351 nan 8.150 nan 0.000 0.447 56 K N -1.114 119.308 120.400 0.036 0.000 2.148 56 K HA -0.000 4.308 4.320 -0.020 0.000 0.204 56 K C 1.743 178.363 176.600 0.034 0.000 1.050 56 K CA 1.545 57.844 56.287 0.020 0.000 0.942 56 K CB -0.210 32.319 32.500 0.049 0.000 0.724 56 K HN 0.539 nan 8.250 nan 0.000 0.446 57 M N -0.487 119.151 119.600 0.063 0.000 2.618 57 M HA 0.091 4.559 4.480 -0.020 0.000 0.240 57 M C 0.599 176.909 176.300 0.018 0.000 1.123 57 M CA 0.510 55.842 55.300 0.054 0.000 1.060 57 M CB 0.690 33.346 32.600 0.094 0.000 1.535 57 M HN 0.331 nan 8.290 nan 0.000 0.507 58 G N 1.402 110.201 108.800 -0.003 0.000 2.212 58 G HA2 -0.135 3.813 3.960 -0.020 0.000 0.255 58 G HA3 -0.135 3.813 3.960 -0.020 0.000 0.255 58 G C -0.013 174.847 174.900 -0.067 0.000 1.062 58 G CA 0.024 45.095 45.100 -0.047 0.000 0.815 58 G HN 0.670 nan 8.290 nan 0.000 0.497 59 A N -0.492 122.310 122.820 -0.029 0.000 2.271 59 A HA 0.754 5.061 4.320 -0.020 0.000 0.288 59 A C 0.236 177.772 177.584 -0.079 0.000 1.094 59 A CA -0.435 51.603 52.037 0.001 0.000 0.828 59 A CB 0.453 19.494 19.000 0.069 0.000 1.091 59 A HN 0.618 nan 8.150 nan 0.000 0.493 60 H N -0.714 118.382 119.070 0.042 0.000 2.690 60 H HA 0.413 4.957 4.556 -0.021 0.000 0.314 60 H C 0.168 175.534 175.328 0.063 0.000 1.069 60 H CA 0.594 56.673 56.048 0.052 0.000 1.436 60 H CB 1.029 30.820 29.762 0.048 0.000 1.462 60 H HN 0.582 nan 8.280 nan 0.000 0.511 61 V N 1.850 121.859 119.914 0.159 0.000 2.735 61 V HA 0.670 4.778 4.120 -0.020 0.000 0.310 61 V C -0.949 175.250 176.094 0.175 0.000 1.061 61 V CA -0.805 61.582 62.300 0.146 0.000 0.913 61 V CB 2.043 33.936 31.823 0.117 0.000 1.005 61 V HN 0.481 nan 8.190 nan 0.000 0.428 62 V N 5.884 125.906 119.914 0.180 0.000 2.407 62 V HA 0.591 4.699 4.120 -0.020 0.000 0.291 62 V C 0.133 176.392 176.094 0.275 0.000 1.018 62 V CA -0.191 62.247 62.300 0.230 0.000 0.842 62 V CB 1.582 33.502 31.823 0.163 0.000 0.996 62 V HN 1.118 nan 8.190 nan 0.000 0.426 63 V N 2.207 122.288 119.914 0.278 0.000 2.713 63 V HA 0.948 5.056 4.120 -0.020 0.000 0.307 63 V C -0.134 176.107 176.094 0.245 0.000 1.052 63 V CA -0.165 62.269 62.300 0.223 0.000 0.967 63 V CB 1.712 33.626 31.823 0.152 0.000 1.019 63 V HN 0.845 nan 8.190 nan 0.000 0.459 64 T N 1.515 116.125 114.554 0.093 0.000 2.864 64 T HA 0.904 5.241 4.350 -0.020 0.000 0.299 64 T C -0.628 174.030 174.700 -0.070 0.000 1.166 64 T CA 0.331 62.422 62.100 -0.015 0.000 1.007 64 T CB 1.689 70.297 68.868 -0.434 0.000 1.219 64 T HN 2.340 nan 8.240 nan 0.000 0.506 65 A N 1.900 124.669 122.820 -0.086 0.000 2.415 65 A HA 0.552 4.860 4.320 -0.020 0.000 0.294 65 A C 0.317 177.821 177.584 -0.133 0.000 1.019 65 A CA -0.477 51.499 52.037 -0.101 0.000 0.603 65 A CB 0.235 19.194 19.000 -0.069 0.000 1.382 65 A HN 0.783 nan 8.150 nan 0.000 0.483 66 R N 0.118 120.540 120.500 -0.131 0.000 2.119 66 R HA 0.115 4.443 4.340 -0.020 0.000 0.222 66 R C 0.101 176.330 176.300 -0.117 0.000 1.088 66 R CA 1.381 57.390 56.100 -0.151 0.000 0.984 66 R CB -0.027 30.199 30.300 -0.124 0.000 0.884 66 R HN 0.528 nan 8.270 nan 0.000 0.447 67 S N 1.705 117.343 115.700 -0.104 0.000 2.399 67 S HA 0.083 4.541 4.470 -0.020 0.000 0.301 67 S C 0.818 175.323 174.600 -0.159 0.000 1.093 67 S CA -0.471 57.667 58.200 -0.103 0.000 1.077 67 S CB 1.411 64.560 63.200 -0.085 0.000 0.980 67 S HN 0.279 nan 8.310 nan 0.000 0.494 68 K N 2.794 123.105 120.400 -0.148 0.000 2.097 68 K HA -0.168 4.140 4.320 -0.020 0.000 0.206 68 K C 0.886 177.299 176.600 -0.311 0.000 1.049 68 K CA 1.458 57.583 56.287 -0.270 0.000 0.933 68 K CB -0.104 32.379 32.500 -0.029 0.000 0.717 68 K HN 0.340 nan 8.250 nan 0.000 0.442 69 E N 1.198 121.306 120.200 -0.155 0.000 2.031 69 E HA -0.161 4.176 4.350 -0.020 0.000 0.193 69 E C 2.263 178.787 176.600 -0.128 0.000 0.994 69 E CA 2.382 58.716 56.400 -0.110 0.000 0.800 69 E CB -0.567 29.097 29.700 -0.059 0.000 0.752 69 E HN 0.663 nan 8.360 nan 0.000 0.447 70 T N -0.787 113.692 114.554 -0.126 0.000 2.867 70 T HA -0.058 4.279 4.350 -0.020 0.000 0.268 70 T C 1.958 176.575 174.700 -0.139 0.000 1.057 70 T CA 0.722 62.760 62.100 -0.102 0.000 1.136 70 T CB -0.351 68.471 68.868 -0.077 0.000 0.874 70 T HN 0.019 nan 8.240 nan 0.000 0.466 71 L N 0.624 121.691 121.223 -0.261 0.000 2.056 71 L HA -0.097 4.231 4.340 -0.020 0.000 0.207 71 L C 3.193 179.870 176.870 -0.322 0.000 1.078 71 L CA 1.440 56.074 54.840 -0.343 0.000 0.749 71 L CB -0.654 41.052 42.059 -0.588 0.000 0.901 71 L HN 0.298 nan 8.230 nan 0.000 0.433 72 Q N 0.079 119.635 119.800 -0.406 0.000 2.112 72 Q HA -0.282 4.046 4.340 -0.020 0.000 0.206 72 Q C 2.209 178.228 176.000 0.032 0.000 0.987 72 Q CA 1.843 57.599 55.803 -0.078 0.000 0.858 72 Q CB -0.104 28.623 28.738 -0.019 0.000 0.905 72 Q HN 0.403 nan 8.270 nan 0.000 0.420 73 K N -0.206 120.197 120.400 0.005 0.000 2.025 73 K HA -0.111 4.197 4.320 -0.020 0.000 0.207 73 K C 2.048 178.729 176.600 0.135 0.000 1.049 73 K CA 1.224 57.545 56.287 0.057 0.000 0.933 73 K CB -0.175 32.343 32.500 0.030 0.000 0.714 73 K HN -0.015 nan 8.250 nan 0.000 0.438 74 V N 0.787 120.776 119.914 0.126 0.000 2.324 74 V HA -0.261 3.847 4.120 -0.020 0.000 0.250 74 V C 2.158 178.414 176.094 0.270 0.000 1.060 74 V CA 1.652 64.091 62.300 0.232 0.000 1.042 74 V CB -0.449 31.415 31.823 0.069 0.000 0.650 74 V HN 0.105 nan 8.190 nan 0.000 0.450 75 V N 0.886 120.909 119.914 0.181 0.000 2.307 75 V HA -0.224 3.884 4.120 -0.020 0.000 0.245 75 V C 2.661 178.826 176.094 0.119 0.000 1.045 75 V CA 2.189 64.587 62.300 0.164 0.000 1.024 75 V CB -0.867 31.083 31.823 0.212 0.000 0.651 75 V HN 0.754 nan 8.190 nan 0.000 0.449 76 S N -0.441 115.328 115.700 0.116 0.000 2.359 76 S HA -0.348 4.110 4.470 -0.020 0.000 0.224 76 S C 2.018 176.657 174.600 0.065 0.000 1.035 76 S CA 1.978 60.223 58.200 0.076 0.000 1.018 76 S CB -0.948 62.295 63.200 0.070 0.000 0.876 76 S HN 0.741 nan 8.310 nan 0.000 0.448 77 H N 0.760 119.831 119.070 0.001 0.000 2.352 77 H HA -0.107 4.437 4.556 -0.020 0.000 0.299 77 H C 2.152 177.421 175.328 -0.098 0.000 1.097 77 H CA 1.822 57.808 56.048 -0.104 0.000 1.311 77 H CB -0.458 29.161 29.762 -0.239 0.000 1.377 77 H HN 0.493 nan 8.280 nan 0.000 0.504 78 C N 0.661 119.993 119.300 0.053 0.000 2.413 78 C HA -0.159 4.289 4.460 -0.020 0.000 0.276 78 C C 3.080 178.020 174.990 -0.083 0.000 1.248 78 C CA 0.749 59.782 59.018 0.026 0.000 1.742 78 C CB -1.129 26.694 27.740 0.139 0.000 2.017 78 C HN 0.476 nan 8.230 nan 0.000 0.481 79 L N 0.437 121.618 121.223 -0.069 0.000 1.994 79 L HA -0.185 4.143 4.340 -0.020 0.000 0.208 79 L C 2.616 179.413 176.870 -0.121 0.000 1.071 79 L CA 1.726 56.514 54.840 -0.086 0.000 0.745 79 L CB -0.884 41.138 42.059 -0.061 0.000 0.892 79 L HN 0.397 nan 8.230 nan 0.000 0.431 80 E N -0.081 120.026 120.200 -0.154 0.000 2.187 80 E HA -0.257 4.080 4.350 -0.020 0.000 0.199 80 E C 1.970 178.418 176.600 -0.252 0.000 1.004 80 E CA 1.006 57.291 56.400 -0.192 0.000 0.813 80 E CB -0.146 29.427 29.700 -0.212 0.000 0.736 80 E HN 0.265 nan 8.360 nan 0.000 0.468 81 L N -0.823 120.199 121.223 -0.335 0.000 2.478 81 L HA 0.062 4.390 4.340 -0.020 0.000 0.223 81 L C 1.525 178.306 176.870 -0.149 0.000 1.140 81 L CA 1.457 56.128 54.840 -0.282 0.000 0.842 81 L CB -0.251 41.614 42.059 -0.324 0.000 0.953 81 L HN 0.286 nan 8.230 nan 0.000 0.452 82 G N -1.508 107.217 108.800 -0.124 0.000 2.131 82 G HA2 -0.150 3.798 3.960 -0.020 0.000 0.201 82 G HA3 -0.150 3.798 3.960 -0.020 0.000 0.201 82 G C 0.495 175.345 174.900 -0.084 0.000 1.000 82 G CA -0.071 44.976 45.100 -0.088 0.000 0.680 82 G HN 0.618 nan 8.290 nan 0.000 0.514 83 A N 0.107 122.876 122.820 -0.086 0.000 2.540 83 A HA 0.708 5.015 4.320 -0.020 0.000 0.239 83 A C 1.812 179.307 177.584 -0.148 0.000 1.061 83 A CA 1.093 53.074 52.037 -0.093 0.000 0.758 83 A CB 0.363 19.326 19.000 -0.061 0.000 0.991 83 A HN 1.865 nan 8.150 nan 0.000 0.502 84 A N 2.333 125.003 122.820 -0.250 0.000 1.972 84 A HA 0.269 4.577 4.320 -0.020 0.000 0.219 84 A C 1.197 178.575 177.584 -0.344 0.000 1.169 84 A CA 1.780 53.583 52.037 -0.391 0.000 0.635 84 A CB -0.553 17.999 19.000 -0.747 0.000 0.810 84 A HN 2.134 nan 8.150 nan 0.000 0.446 85 S N -3.641 111.898 115.700 -0.269 0.000 2.552 85 S HA 0.692 5.150 4.470 -0.020 0.000 0.272 85 S C -0.853 173.705 174.600 -0.070 0.000 1.150 85 S CA -0.172 57.987 58.200 -0.067 0.000 0.849 85 S CB 1.103 64.425 63.200 0.203 0.000 1.113 85 S HN 1.613 nan 8.310 nan 0.000 0.458 86 A N 1.333 124.017 122.820 -0.227 0.000 2.486 86 A HA 0.929 5.237 4.320 -0.020 0.000 0.300 86 A C -1.209 176.100 177.584 -0.457 0.000 1.048 86 A CA -0.589 51.348 52.037 -0.166 0.000 0.696 86 A CB 1.063 20.032 19.000 -0.052 0.000 1.278 86 A HN 1.025 nan 8.150 nan 0.000 0.405 87 H N -0.882 118.260 119.070 0.120 0.000 3.017 87 H HA 0.602 5.145 4.556 -0.021 0.000 0.346 87 H C -1.366 174.072 175.328 0.183 0.000 1.286 87 H CA -0.363 55.742 56.048 0.095 0.000 1.120 87 H CB 1.722 31.498 29.762 0.024 0.000 1.860 87 H HN 0.856 nan 8.280 nan 0.000 0.542 88 Y N -0.523 119.927 120.300 0.250 0.000 2.570 88 Y HA 0.815 5.353 4.550 -0.020 0.000 0.345 88 Y C -1.567 174.470 175.900 0.229 0.000 1.014 88 Y CA -1.399 56.828 58.100 0.211 0.000 1.063 88 Y CB 1.281 39.827 38.460 0.143 0.000 1.272 88 Y HN 0.469 nan 8.280 nan 0.000 0.477 89 I N 2.749 123.610 120.570 0.485 0.000 2.512 89 I HA 0.669 4.826 4.170 -0.020 0.000 0.287 89 I C -0.714 175.703 176.117 0.500 0.000 1.069 89 I CA -1.272 60.301 61.300 0.454 0.000 1.056 89 I CB 1.966 40.286 38.000 0.533 0.000 1.229 89 I HN 0.931 nan 8.210 nan 0.000 0.429 90 A N 4.498 127.573 122.820 0.425 0.000 2.306 90 A HA 0.979 5.287 4.320 -0.020 0.000 0.314 90 A C 0.178 177.664 177.584 -0.163 0.000 1.164 90 A CA -0.121 52.010 52.037 0.156 0.000 0.822 90 A CB 1.088 20.171 19.000 0.138 0.000 1.130 90 A HN 1.001 nan 8.150 nan 0.000 0.496 91 G N -0.645 107.796 108.800 -0.597 0.000 2.316 91 G HA2 0.481 4.428 3.960 -0.020 0.000 0.296 91 G HA3 0.481 4.428 3.960 -0.020 0.000 0.296 91 G C -0.762 173.553 174.900 -0.976 0.000 1.399 91 G CA 0.139 44.494 45.100 -1.242 0.000 0.833 91 G HN 1.080 nan 8.290 nan 0.000 0.565 92 T N 0.410 114.519 114.554 -0.741 0.000 2.837 92 T HA 0.469 4.807 4.350 -0.020 0.000 0.285 92 T C 1.325 175.917 174.700 -0.179 0.000 0.984 92 T CA -0.578 61.318 62.100 -0.341 0.000 1.049 92 T CB 0.729 69.489 68.868 -0.180 0.000 0.947 92 T HN 0.346 nan 8.240 nan 0.000 0.472 93 M N 3.270 122.818 119.600 -0.087 0.000 2.628 93 M HA 0.151 4.619 4.480 -0.020 0.000 0.232 93 M C 1.604 177.955 176.300 0.084 0.000 1.128 93 M CA 0.523 55.834 55.300 0.018 0.000 1.040 93 M CB -0.597 31.892 32.600 -0.185 0.000 1.608 93 M HN 0.764 nan 8.290 nan 0.000 0.507 94 E N 0.450 120.681 120.200 0.052 0.000 2.338 94 E HA -0.123 4.215 4.350 -0.020 0.000 0.197 94 E C 0.180 176.818 176.600 0.065 0.000 1.007 94 E CA 0.476 56.912 56.400 0.060 0.000 0.849 94 E CB 0.226 29.949 29.700 0.039 0.000 0.774 94 E HN 0.301 nan 8.360 nan 0.000 0.506 95 D N -0.104 120.344 120.400 0.080 0.000 2.414 95 D HA 0.057 4.684 4.640 -0.020 0.000 0.232 95 D C 0.843 177.231 176.300 0.147 0.000 1.070 95 D CA -0.256 53.805 54.000 0.101 0.000 0.839 95 D CB 0.954 41.812 40.800 0.096 0.000 1.079 95 D HN -0.169 nan 8.370 nan 0.000 0.521 96 M N 2.159 121.819 119.600 0.100 0.000 2.419 96 M HA -0.048 4.419 4.480 -0.020 0.000 0.264 96 M C 1.567 177.914 176.300 0.077 0.000 1.082 96 M CA 0.670 56.020 55.300 0.082 0.000 1.119 96 M CB -0.897 31.732 32.600 0.048 0.000 1.398 96 M HN 0.319 nan 8.290 nan 0.000 0.453 97 T N 0.941 115.548 114.554 0.089 0.000 2.737 97 T HA -0.137 4.201 4.350 -0.020 0.000 0.265 97 T C 1.553 176.317 174.700 0.107 0.000 1.038 97 T CA 1.246 63.395 62.100 0.081 0.000 1.144 97 T CB -0.487 68.429 68.868 0.080 0.000 0.866 97 T HN 0.341 nan 8.240 nan 0.000 0.434 98 F N 2.452 122.424 119.950 0.036 0.000 2.095 98 F HA -0.033 4.481 4.527 -0.021 0.000 0.298 98 F C 2.437 178.290 175.800 0.088 0.000 1.104 98 F CA 1.062 59.093 58.000 0.052 0.000 1.232 98 F CB -0.751 38.260 39.000 0.019 0.000 0.987 98 F HN 0.141 nan 8.300 nan 0.000 0.475 99 A N 0.162 122.991 122.820 0.016 0.000 1.865 99 A HA -0.293 4.015 4.320 -0.020 0.000 0.217 99 A C 2.292 179.840 177.584 -0.060 0.000 1.191 99 A CA 2.018 54.021 52.037 -0.057 0.000 0.623 99 A CB -1.267 17.778 19.000 0.074 0.000 0.826 99 A HN 0.610 nan 8.150 nan 0.000 0.444 100 E N -0.582 119.601 120.200 -0.027 0.000 2.077 100 E HA -0.260 4.078 4.350 -0.020 0.000 0.193 100 E C 2.212 178.768 176.600 -0.073 0.000 0.989 100 E CA 1.460 57.842 56.400 -0.029 0.000 0.800 100 E CB -0.167 29.528 29.700 -0.009 0.000 0.746 100 E HN 0.768 nan 8.360 nan 0.000 0.452 101 Q N -0.538 119.206 119.800 -0.093 0.000 2.119 101 Q HA -0.147 4.181 4.340 -0.020 0.000 0.201 101 Q C 2.042 177.936 176.000 -0.177 0.000 0.972 101 Q CA 1.320 57.059 55.803 -0.107 0.000 0.847 101 Q CB -0.215 28.492 28.738 -0.051 0.000 0.903 101 Q HN 0.370 nan 8.270 nan 0.000 0.433 102 F N 0.532 120.194 119.950 -0.480 0.000 2.134 102 F HA -0.205 4.310 4.527 -0.020 0.000 0.299 102 F C 1.828 177.470 175.800 -0.264 0.000 1.097 102 F CA 1.055 58.749 58.000 -0.509 0.000 1.264 102 F CB -0.270 38.156 39.000 -0.956 0.000 1.001 102 F HN -0.211 nan 8.300 nan 0.000 0.479 103 V N 0.930 120.544 119.914 -0.500 0.000 2.407 103 V HA -0.276 3.832 4.120 -0.020 0.000 0.248 103 V C 2.829 178.698 176.094 -0.376 0.000 1.055 103 V CA 1.718 63.715 62.300 -0.505 0.000 1.049 103 V CB -1.557 30.163 31.823 -0.171 0.000 0.662 103 V HN 0.548 nan 8.190 nan 0.000 0.455 104 A N -0.766 121.900 122.820 -0.256 0.000 1.858 104 A HA -0.307 4.001 4.320 -0.020 0.000 0.216 104 A C 2.257 179.715 177.584 -0.209 0.000 1.190 104 A CA 2.147 54.072 52.037 -0.186 0.000 0.617 104 A CB -0.594 18.331 19.000 -0.125 0.000 0.827 104 A HN 0.575 nan 8.150 nan 0.000 0.443 105 Q N -0.572 119.087 119.800 -0.234 0.000 2.030 105 Q HA -0.167 4.161 4.340 -0.020 0.000 0.204 105 Q C 2.254 178.097 176.000 -0.261 0.000 0.986 105 Q CA 1.829 57.507 55.803 -0.209 0.000 0.843 105 Q CB -0.390 28.252 28.738 -0.160 0.000 0.904 105 Q HN 0.597 nan 8.270 nan 0.000 0.420 106 A N 0.515 123.078 122.820 -0.429 0.000 1.873 106 A HA -0.196 4.111 4.320 -0.020 0.000 0.218 106 A C 2.296 179.726 177.584 -0.257 0.000 1.193 106 A CA 1.995 53.789 52.037 -0.404 0.000 0.629 106 A CB -1.609 16.958 19.000 -0.721 0.000 0.826 106 A HN 0.631 nan 8.150 nan 0.000 0.447 107 G N -0.711 107.935 108.800 -0.255 0.000 2.440 107 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.218 107 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.218 107 G C 1.663 176.480 174.900 -0.139 0.000 1.154 107 G CA 1.364 46.362 45.100 -0.169 0.000 0.767 107 G HN 0.612 nan 8.290 nan 0.000 0.552 108 K N -0.082 120.232 120.400 -0.142 0.000 2.057 108 K HA 0.112 4.420 4.320 -0.020 0.000 0.206 108 K C 2.412 178.940 176.600 -0.120 0.000 1.050 108 K CA 0.850 57.066 56.287 -0.117 0.000 0.935 108 K CB -0.298 32.138 32.500 -0.108 0.000 0.715 108 K HN 0.311 nan 8.250 nan 0.000 0.439 109 L N 0.451 121.590 121.223 -0.142 0.000 2.079 109 L HA -0.172 4.156 4.340 -0.020 0.000 0.210 109 L C 2.088 178.887 176.870 -0.119 0.000 1.081 109 L CA 1.457 56.206 54.840 -0.152 0.000 0.752 109 L CB -0.036 41.902 42.059 -0.201 0.000 0.896 109 L HN 0.346 nan 8.230 nan 0.000 0.433 110 M N -1.251 118.282 119.600 -0.112 0.000 2.510 110 M HA 0.166 4.634 4.480 -0.020 0.000 0.256 110 M C 1.095 177.301 176.300 -0.156 0.000 1.132 110 M CA 0.779 56.006 55.300 -0.121 0.000 1.105 110 M CB 0.277 32.822 32.600 -0.091 0.000 1.375 110 M HN 0.431 nan 8.290 nan 0.000 0.477 111 G N 1.925 110.651 108.800 -0.123 0.000 2.289 111 G HA2 0.017 3.965 3.960 -0.020 0.000 0.280 111 G HA3 0.017 3.965 3.960 -0.020 0.000 0.280 111 G C 0.265 175.103 174.900 -0.103 0.000 1.089 111 G CA 0.140 45.175 45.100 -0.109 0.000 0.939 111 G HN 0.870 nan 8.290 nan 0.000 0.499 112 G N -1.670 107.072 108.800 -0.096 0.000 2.331 112 G HA2 0.502 4.450 3.960 -0.020 0.000 0.479 112 G HA3 0.502 4.450 3.960 -0.020 0.000 0.479 112 G C -1.139 173.716 174.900 -0.074 0.000 1.262 112 G CA -0.125 44.927 45.100 -0.079 0.000 1.029 112 G HN 1.900 nan 8.290 nan 0.000 0.487 113 L N -0.328 120.863 121.223 -0.052 0.000 2.641 113 L HA 0.656 4.984 4.340 -0.020 0.000 0.261 113 L C -0.402 176.460 176.870 -0.014 0.000 0.926 113 L CA -0.334 54.485 54.840 -0.034 0.000 0.917 113 L CB 1.956 43.989 42.059 -0.043 0.000 1.361 113 L HN 0.671 nan 8.230 nan 0.000 0.417 114 D N 4.130 124.532 120.400 0.004 0.000 2.454 114 D HA 0.215 4.843 4.640 -0.020 0.000 0.219 114 D C -0.037 176.279 176.300 0.025 0.000 1.081 114 D CA 0.486 54.495 54.000 0.015 0.000 0.867 114 D CB 1.144 41.958 40.800 0.023 0.000 1.054 114 D HN 0.459 nan 8.370 nan 0.000 0.500 115 M N 1.356 120.973 119.600 0.028 0.000 2.325 115 M HA 0.297 4.764 4.480 -0.020 0.000 0.285 115 M C -2.409 173.909 176.300 0.029 0.000 1.119 115 M CA -0.759 54.560 55.300 0.032 0.000 0.959 115 M CB 2.675 35.298 32.600 0.039 0.000 1.737 115 M HN -0.154 nan 8.290 nan 0.000 0.486 116 L N 6.702 127.939 121.223 0.023 0.000 2.319 116 L HA 0.658 4.986 4.340 -0.020 0.000 0.281 116 L C -1.687 175.174 176.870 -0.016 0.000 1.005 116 L CA -0.225 54.626 54.840 0.018 0.000 0.828 116 L CB 1.392 43.467 42.059 0.026 0.000 1.227 116 L HN 0.693 nan 8.230 nan 0.000 0.415 117 I N 6.674 127.234 120.570 -0.017 0.000 2.328 117 I HA 0.283 4.440 4.170 -0.020 0.000 0.287 117 I C -0.671 175.379 176.117 -0.111 0.000 1.012 117 I CA -0.523 60.742 61.300 -0.058 0.000 1.195 117 I CB 1.152 39.136 38.000 -0.026 0.000 1.350 117 I HN 0.477 nan 8.210 nan 0.000 0.464 118 L N 6.465 127.544 121.223 -0.241 0.000 2.262 118 L HA 0.341 4.669 4.340 -0.020 0.000 0.288 118 L C 0.454 177.089 176.870 -0.392 0.000 1.035 118 L CA 0.027 54.547 54.840 -0.532 0.000 0.820 118 L CB 0.917 42.368 42.059 -1.013 0.000 1.204 118 L HN 0.637 nan 8.230 nan 0.000 0.424 119 N N 0.555 119.131 118.700 -0.207 0.000 2.249 119 N HA -0.050 4.678 4.740 -0.020 0.000 0.239 119 N C 0.471 176.027 175.510 0.076 0.000 1.185 119 N CA -0.304 52.745 53.050 -0.002 0.000 0.825 119 N CB 0.494 38.985 38.487 0.007 0.000 1.372 119 N HN 0.643 nan 8.380 nan 0.000 0.472 120 H N 1.315 120.452 119.070 0.112 0.000 2.852 120 H HA 0.282 4.826 4.556 -0.019 0.000 0.362 120 H C 0.257 175.722 175.328 0.229 0.000 1.122 120 H CA 0.348 56.481 56.048 0.142 0.000 1.419 120 H CB 0.497 30.316 29.762 0.095 0.000 1.401 120 H HN 0.323 nan 8.280 nan 0.000 0.609 121 I N -1.403 119.293 120.570 0.209 0.000 2.994 121 I HA 0.357 4.515 4.170 -0.020 0.000 0.306 121 I C -0.131 176.103 176.117 0.195 0.000 1.195 121 I CA -1.214 60.185 61.300 0.166 0.000 1.001 121 I CB 2.415 40.526 38.000 0.186 0.000 1.244 121 I HN 0.539 nan 8.210 nan 0.000 0.437 122 T N 1.903 116.566 114.554 0.181 0.000 2.899 122 T HA 0.272 4.610 4.350 -0.020 0.000 0.295 122 T C 0.136 174.939 174.700 0.172 0.000 1.033 122 T CA -0.200 62.002 62.100 0.170 0.000 1.084 122 T CB -0.014 68.952 68.868 0.163 0.000 0.979 122 T HN 0.746 nan 8.240 nan 0.000 0.532 123 N N 2.309 121.092 118.700 0.137 0.000 2.447 123 N HA 0.216 4.944 4.740 -0.020 0.000 0.263 123 N C -0.418 175.168 175.510 0.127 0.000 1.226 123 N CA 0.098 53.211 53.050 0.104 0.000 0.906 123 N CB 0.582 39.109 38.487 0.068 0.000 1.060 123 N HN 0.461 nan 8.380 nan 0.000 0.468 124 T N 0.400 115.007 114.554 0.088 0.000 2.912 124 T HA 0.441 4.779 4.350 -0.020 0.000 0.299 124 T C -0.730 173.961 174.700 -0.016 0.000 1.052 124 T CA -0.773 61.367 62.100 0.066 0.000 0.996 124 T CB 0.898 69.879 68.868 0.188 0.000 1.070 124 T HN 0.457 nan 8.240 nan 0.000 0.465 125 S N 3.729 119.400 115.700 -0.048 0.000 2.664 125 S HA 0.726 5.184 4.470 -0.020 0.000 0.304 125 S C -0.272 174.319 174.600 -0.015 0.000 1.099 125 S CA -1.051 57.128 58.200 -0.035 0.000 1.003 125 S CB 0.800 63.982 63.200 -0.030 0.000 1.092 125 S HN 0.737 nan 8.310 nan 0.000 0.525 126 L N 2.092 123.314 121.223 -0.002 0.000 2.361 126 L HA 0.426 4.754 4.340 -0.020 0.000 0.278 126 L C -0.077 176.825 176.870 0.053 0.000 1.113 126 L CA -0.015 54.846 54.840 0.034 0.000 0.849 126 L CB -0.365 41.720 42.059 0.043 0.000 1.155 126 L HN 0.753 nan 8.230 nan 0.000 0.452 127 N N 2.052 120.805 118.700 0.089 0.000 2.598 127 N HA 0.409 5.136 4.740 -0.020 0.000 0.263 127 N C -1.248 174.358 175.510 0.159 0.000 1.254 127 N CA -0.789 52.329 53.050 0.113 0.000 0.863 127 N CB 1.736 40.310 38.487 0.144 0.000 1.586 127 N HN 0.350 nan 8.380 nan 0.000 0.491 128 L N 1.940 123.256 121.223 0.155 0.000 2.499 128 L HA 0.217 4.544 4.340 -0.020 0.000 0.273 128 L C 0.060 177.097 176.870 0.278 0.000 1.195 128 L CA -0.026 54.922 54.840 0.180 0.000 0.882 128 L CB -0.046 42.085 42.059 0.120 0.000 1.133 128 L HN 0.540 nan 8.230 nan 0.000 0.483 129 F N 5.283 125.289 119.950 0.093 0.000 2.593 129 F HA -0.041 4.466 4.527 -0.033 0.000 0.393 129 F C 1.396 177.244 175.800 0.080 0.000 1.037 129 F CA -0.015 57.995 58.000 0.017 0.000 1.195 129 F CB 0.073 39.064 39.000 -0.014 0.000 1.034 129 F HN 0.497 nan 8.300 nan 0.000 0.552 130 H N 3.202 121.904 119.070 -0.615 0.000 2.587 130 H HA 0.279 4.819 4.556 -0.026 0.000 0.312 130 H C 0.103 174.902 175.328 -0.882 0.000 1.314 130 H CA 0.457 56.169 56.048 -0.560 0.000 1.962 130 H CB -0.066 29.529 29.762 -0.278 0.000 1.536 130 H HN 0.481 nan 8.280 nan 0.000 0.619 131 D N 0.632 120.630 120.400 -0.670 0.000 2.539 131 D HA 0.023 4.651 4.640 -0.020 0.000 0.232 131 D C -0.297 175.781 176.300 -0.370 0.000 1.256 131 D CA -0.003 53.734 54.000 -0.438 0.000 0.810 131 D CB 0.417 41.142 40.800 -0.124 0.000 1.090 131 D HN 0.437 nan 8.370 nan 0.000 0.519 132 D N 1.336 121.367 120.400 -0.616 0.000 2.745 132 D HA -0.011 4.617 4.640 -0.020 0.000 0.229 132 D C 1.477 177.664 176.300 -0.188 0.000 1.088 132 D CA -0.204 53.530 54.000 -0.444 0.000 1.054 132 D CB -0.198 40.239 40.800 -0.605 0.000 1.132 132 D HN 0.215 nan 8.370 nan 0.000 0.464 133 I N 0.770 121.322 120.570 -0.029 0.000 2.264 133 I HA -0.335 3.823 4.170 -0.020 0.000 0.248 133 I C 2.294 178.423 176.117 0.020 0.000 1.111 133 I CA 1.393 62.738 61.300 0.075 0.000 1.382 133 I CB -0.377 37.685 38.000 0.103 0.000 1.060 133 I HN 0.364 nan 8.210 nan 0.000 0.418 134 H N -1.197 117.928 119.070 0.091 0.000 2.422 134 H HA -0.263 4.283 4.556 -0.016 0.000 0.298 134 H C 2.180 177.577 175.328 0.115 0.000 1.098 134 H CA 2.157 58.255 56.048 0.084 0.000 1.315 134 H CB -0.768 29.038 29.762 0.073 0.000 1.382 134 H HN 0.459 nan 8.280 nan 0.000 0.523 135 H N 0.614 119.447 119.070 -0.394 0.000 2.403 135 H HA 0.026 4.567 4.556 -0.025 0.000 0.298 135 H C 2.024 177.335 175.328 -0.029 0.000 1.059 135 H CA 1.420 57.386 56.048 -0.137 0.000 1.363 135 H CB -0.259 29.379 29.762 -0.205 0.000 1.410 135 H HN 0.226 nan 8.280 nan 0.000 0.528 136 V N 1.079 120.884 119.914 -0.183 0.000 2.287 136 V HA -0.284 3.823 4.120 -0.020 0.000 0.248 136 V C 2.698 178.703 176.094 -0.148 0.000 1.053 136 V CA 2.341 64.523 62.300 -0.197 0.000 1.027 136 V CB -0.633 31.126 31.823 -0.107 0.000 0.646 136 V HN 0.421 nan 8.190 nan 0.000 0.447 137 R N 0.268 120.731 120.500 -0.061 0.000 2.066 137 R HA -0.202 4.126 4.340 -0.020 0.000 0.232 137 R C 2.477 178.774 176.300 -0.005 0.000 1.131 137 R CA 2.059 58.152 56.100 -0.013 0.000 0.955 137 R CB -0.275 30.047 30.300 0.036 0.000 0.851 137 R HN 0.488 nan 8.270 nan 0.000 0.432 138 K N -0.023 120.383 120.400 0.011 0.000 2.063 138 K HA -0.109 4.199 4.320 -0.020 0.000 0.208 138 K C 2.001 178.597 176.600 -0.007 0.000 1.048 138 K CA 1.924 58.235 56.287 0.040 0.000 0.928 138 K CB -0.018 32.554 32.500 0.119 0.000 0.713 138 K HN 0.121 nan 8.250 nan 0.000 0.442 139 S N 0.824 116.447 115.700 -0.129 0.000 2.359 139 S HA -0.179 4.279 4.470 -0.020 0.000 0.223 139 S C 1.881 176.442 174.600 -0.065 0.000 1.039 139 S CA 1.523 59.644 58.200 -0.132 0.000 1.042 139 S CB -0.188 62.848 63.200 -0.274 0.000 0.915 139 S HN 0.291 nan 8.310 nan 0.000 0.439 140 M N 1.304 120.870 119.600 -0.057 0.000 2.159 140 M HA -0.041 4.426 4.480 -0.020 0.000 0.263 140 M C 2.081 178.433 176.300 0.086 0.000 1.063 140 M CA 1.297 56.609 55.300 0.020 0.000 1.110 140 M CB -1.341 31.262 32.600 0.005 0.000 1.374 140 M HN 0.271 nan 8.290 nan 0.000 0.411 141 E N -0.159 120.073 120.200 0.053 0.000 2.028 141 E HA -0.098 4.239 4.350 -0.020 0.000 0.191 141 E C 2.312 178.956 176.600 0.073 0.000 0.988 141 E CA 1.237 57.673 56.400 0.060 0.000 0.799 141 E CB -0.400 29.335 29.700 0.058 0.000 0.755 141 E HN 0.325 nan 8.360 nan 0.000 0.447 142 V N 2.345 122.311 119.914 0.086 0.000 2.346 142 V HA -0.174 3.934 4.120 -0.020 0.000 0.244 142 V C 1.697 177.853 176.094 0.104 0.000 1.037 142 V CA 1.628 64.024 62.300 0.160 0.000 1.029 142 V CB -0.482 31.443 31.823 0.170 0.000 0.663 142 V HN 0.155 nan 8.190 nan 0.000 0.454 143 N N -0.932 117.736 118.700 -0.054 0.000 2.416 143 N HA -0.008 4.719 4.740 -0.020 0.000 0.177 143 N C 1.265 176.410 175.510 -0.607 0.000 1.036 143 N CA 1.027 53.879 53.050 -0.330 0.000 0.901 143 N CB 0.026 38.369 38.487 -0.241 0.000 0.976 143 N HN 0.586 nan 8.380 nan 0.000 0.444 144 F N -0.296 119.424 119.950 -0.384 0.000 2.423 144 F HA 0.307 4.824 4.527 -0.016 0.000 0.269 144 F C 1.721 177.441 175.800 -0.133 0.000 0.880 144 F CA -0.290 57.526 58.000 -0.307 0.000 1.134 144 F CB -0.623 38.253 39.000 -0.207 0.000 1.143 144 F HN -0.172 nan 8.300 nan 0.000 0.802 145 L N 1.106 122.129 121.223 -0.333 0.000 2.046 145 L HA -0.134 4.194 4.340 -0.020 0.000 0.208 145 L C 2.694 179.434 176.870 -0.217 0.000 1.077 145 L CA 2.371 56.965 54.840 -0.411 0.000 0.747 145 L CB -0.827 41.163 42.059 -0.115 0.000 0.896 145 L HN 0.461 nan 8.230 nan 0.000 0.432 146 S N -1.837 113.873 115.700 0.017 0.000 2.400 146 S HA -0.258 4.200 4.470 -0.020 0.000 0.232 146 S C 2.026 176.772 174.600 0.242 0.000 1.025 146 S CA 1.226 59.529 58.200 0.171 0.000 0.993 146 S CB -0.977 62.424 63.200 0.334 0.000 0.808 146 S HN 0.460 nan 8.310 nan 0.000 0.478 147 Y N 2.015 122.298 120.300 -0.030 0.000 2.181 147 Y HA 0.012 4.551 4.550 -0.017 0.000 0.288 147 Y C 2.832 178.769 175.900 0.061 0.000 1.146 147 Y CA 0.113 58.240 58.100 0.045 0.000 1.164 147 Y CB -1.124 37.368 38.460 0.052 0.000 0.982 147 Y HN 0.138 nan 8.280 nan 0.000 0.515 148 V N -1.046 118.824 119.914 -0.073 0.000 2.287 148 V HA -0.278 3.829 4.120 -0.020 0.000 0.248 148 V C 2.351 178.387 176.094 -0.097 0.000 1.053 148 V CA 1.684 63.805 62.300 -0.297 0.000 1.027 148 V CB -1.083 30.230 31.823 -0.851 0.000 0.646 148 V HN 0.210 nan 8.190 nan 0.000 0.447 149 V N -0.240 119.630 119.914 -0.073 0.000 2.295 149 V HA -0.263 3.844 4.120 -0.020 0.000 0.246 149 V C 2.316 178.433 176.094 0.038 0.000 1.049 149 V CA 2.043 64.336 62.300 -0.012 0.000 1.024 149 V CB -0.576 31.248 31.823 0.001 0.000 0.648 149 V HN 0.443 nan 8.190 nan 0.000 0.447 150 L N -0.449 120.819 121.223 0.076 0.000 2.083 150 L HA -0.169 4.159 4.340 -0.020 0.000 0.209 150 L C 2.603 179.530 176.870 0.095 0.000 1.083 150 L CA 1.862 56.757 54.840 0.092 0.000 0.752 150 L CB -0.917 41.205 42.059 0.106 0.000 0.899 150 L HN 0.349 nan 8.230 nan 0.000 0.433 151 T N -0.663 113.973 114.554 0.136 0.000 2.701 151 T HA -0.150 4.188 4.350 -0.020 0.000 0.263 151 T C 2.027 176.806 174.700 0.133 0.000 1.040 151 T CA 1.446 63.656 62.100 0.183 0.000 1.147 151 T CB -0.246 68.812 68.868 0.317 0.000 0.865 151 T HN 0.044 nan 8.240 nan 0.000 0.426 152 V N 2.098 122.073 119.914 0.101 0.000 2.282 152 V HA -0.251 3.857 4.120 -0.020 0.000 0.249 152 V C 2.904 179.023 176.094 0.042 0.000 1.057 152 V CA 1.906 64.249 62.300 0.071 0.000 1.032 152 V CB -1.305 30.546 31.823 0.046 0.000 0.645 152 V HN 0.559 nan 8.190 nan 0.000 0.447 153 A N -0.654 122.184 122.820 0.029 0.000 2.070 153 A HA 0.028 4.336 4.320 -0.020 0.000 0.220 153 A C 2.205 179.784 177.584 -0.009 0.000 1.159 153 A CA 2.049 54.087 52.037 0.001 0.000 0.656 153 A CB -0.437 18.557 19.000 -0.010 0.000 0.800 153 A HN 0.640 nan 8.150 nan 0.000 0.453 154 A N -1.550 121.278 122.820 0.015 0.000 2.140 154 A HA 0.369 4.676 4.320 -0.020 0.000 0.209 154 A C 1.786 179.377 177.584 0.012 0.000 1.181 154 A CA 0.663 52.703 52.037 0.004 0.000 0.824 154 A CB -0.329 18.685 19.000 0.022 0.000 0.879 154 A HN 0.432 nan 8.150 nan 0.000 0.480 155 L N 1.030 122.273 121.223 0.034 0.000 2.013 155 L HA -0.094 4.233 4.340 -0.020 0.000 0.212 155 L C -0.843 176.015 176.870 -0.020 0.000 1.073 155 L CA 2.661 57.513 54.840 0.021 0.000 0.753 155 L CB -1.138 40.945 42.059 0.041 0.000 0.890 155 L HN 0.168 nan 8.230 nan 0.000 0.432 156 P HA -0.194 nan 4.420 nan 0.000 0.215 156 P C 2.083 179.361 177.300 -0.036 0.000 1.157 156 P CA 1.813 64.893 63.100 -0.033 0.000 0.868 156 P CB -0.119 31.563 31.700 -0.030 0.000 0.788 157 M N -1.611 117.967 119.600 -0.035 0.000 2.159 157 M HA -0.126 4.341 4.480 -0.020 0.000 0.263 157 M C 2.053 178.334 176.300 -0.031 0.000 1.063 157 M CA 1.671 56.948 55.300 -0.039 0.000 1.110 157 M CB -0.796 31.775 32.600 -0.048 0.000 1.374 157 M HN -0.092 nan 8.290 nan 0.000 0.411 158 L N -0.447 120.763 121.223 -0.022 0.000 2.093 158 L HA -0.196 4.132 4.340 -0.020 0.000 0.208 158 L C 2.331 179.182 176.870 -0.031 0.000 1.085 158 L CA 1.179 56.011 54.840 -0.014 0.000 0.755 158 L CB -0.571 41.493 42.059 0.008 0.000 0.904 158 L HN 0.232 nan 8.230 nan 0.000 0.435 159 K N -0.506 119.864 120.400 -0.050 0.000 2.057 159 K HA -0.185 4.123 4.320 -0.020 0.000 0.207 159 K C 2.256 178.828 176.600 -0.046 0.000 1.049 159 K CA 0.970 57.217 56.287 -0.066 0.000 0.931 159 K CB -0.092 32.358 32.500 -0.083 0.000 0.714 159 K HN 0.198 nan 8.250 nan 0.000 0.440 160 Q N 0.285 120.061 119.800 -0.039 0.000 2.181 160 Q HA -0.112 4.216 4.340 -0.020 0.000 0.205 160 Q C 1.830 177.814 176.000 -0.026 0.000 0.980 160 Q CA 1.858 57.641 55.803 -0.032 0.000 0.862 160 Q CB 0.076 28.794 28.738 -0.033 0.000 0.905 160 Q HN 0.353 nan 8.270 nan 0.000 0.429 161 S N -0.829 114.857 115.700 -0.023 0.000 2.539 161 S HA 0.087 4.545 4.470 -0.020 0.000 0.221 161 S C 0.298 174.893 174.600 -0.009 0.000 0.987 161 S CA -0.262 57.928 58.200 -0.015 0.000 0.929 161 S CB 0.185 63.377 63.200 -0.013 0.000 0.832 161 S HN 0.256 nan 8.310 nan 0.000 0.492 162 N N 1.947 120.639 118.700 -0.014 0.000 2.725 162 N HA -0.113 4.615 4.740 -0.020 0.000 0.251 162 N C 0.442 175.956 175.510 0.006 0.000 1.031 162 N CA 0.909 53.953 53.050 -0.009 0.000 0.720 162 N CB -1.596 36.889 38.487 -0.004 0.000 0.930 162 N HN 0.695 nan 8.380 nan 0.000 0.543 163 G N -0.422 108.382 108.800 0.007 0.000 2.494 163 G HA2 0.654 4.602 3.960 -0.020 0.000 0.270 163 G HA3 0.654 4.602 3.960 -0.020 0.000 0.270 163 G C 0.041 174.963 174.900 0.038 0.000 1.423 163 G CA 0.379 45.492 45.100 0.021 0.000 1.055 163 G HN 0.468 nan 8.290 nan 0.000 0.536 164 S N -1.830 113.897 115.700 0.044 0.000 2.588 164 S HA 0.679 5.136 4.470 -0.020 0.000 0.275 164 S C -1.049 173.584 174.600 0.054 0.000 1.130 164 S CA -0.753 57.481 58.200 0.057 0.000 0.855 164 S CB 1.859 65.088 63.200 0.048 0.000 1.116 164 S HN 0.486 nan 8.310 nan 0.000 0.472 165 I N 1.581 122.190 120.570 0.065 0.000 2.406 165 I HA 0.522 4.680 4.170 -0.020 0.000 0.290 165 I C -1.133 174.969 176.117 -0.025 0.000 0.999 165 I CA -0.989 60.335 61.300 0.040 0.000 1.124 165 I CB 2.022 40.093 38.000 0.119 0.000 1.289 165 I HN 0.440 nan 8.210 nan 0.000 0.441 166 V N 7.101 126.971 119.914 -0.074 0.000 2.448 166 V HA 0.419 4.527 4.120 -0.020 0.000 0.295 166 V C -0.227 175.761 176.094 -0.177 0.000 1.025 166 V CA -0.688 61.548 62.300 -0.106 0.000 0.859 166 V CB 1.999 33.777 31.823 -0.076 0.000 0.988 166 V HN 0.383 nan 8.190 nan 0.000 0.431 167 V N 5.702 125.495 119.914 -0.203 0.000 2.409 167 V HA 0.423 4.531 4.120 -0.020 0.000 0.291 167 V C -0.133 175.906 176.094 -0.092 0.000 1.020 167 V CA -0.635 61.538 62.300 -0.211 0.000 0.848 167 V CB 1.931 33.510 31.823 -0.406 0.000 0.990 167 V HN 0.610 nan 8.190 nan 0.000 0.430 168 V N 4.404 124.312 119.914 -0.009 0.000 2.383 168 V HA 0.601 4.709 4.120 -0.020 0.000 0.275 168 V C 0.363 176.465 176.094 0.013 0.000 1.036 168 V CA 0.314 62.612 62.300 -0.004 0.000 0.889 168 V CB 1.287 33.115 31.823 0.007 0.000 0.985 168 V HN 0.946 nan 8.190 nan 0.000 0.459 169 S N 3.621 119.310 115.700 -0.017 0.000 2.900 169 S HA 0.864 5.322 4.470 -0.020 0.000 0.320 169 S C -0.403 174.200 174.600 0.005 0.000 1.130 169 S CA -0.361 57.817 58.200 -0.037 0.000 0.863 169 S CB 2.218 65.375 63.200 -0.071 0.000 1.295 169 S HN 0.727 nan 8.310 nan 0.000 0.596 170 S N -0.120 115.583 115.700 0.004 0.000 2.685 170 S HA 0.504 4.962 4.470 -0.020 0.000 0.282 170 S C 0.722 175.356 174.600 0.056 0.000 1.159 170 S CA -0.793 57.451 58.200 0.073 0.000 0.833 170 S CB 0.951 64.260 63.200 0.182 0.000 1.151 170 S HN 0.600 nan 8.310 nan 0.000 0.485 171 L N 0.867 122.137 121.223 0.078 0.000 2.109 171 L HA 0.018 4.345 4.340 -0.020 0.000 0.207 171 L C 2.435 179.367 176.870 0.103 0.000 1.086 171 L CA 1.349 56.235 54.840 0.076 0.000 0.760 171 L CB -0.559 41.541 42.059 0.068 0.000 0.910 171 L HN 0.881 nan 8.230 nan 0.000 0.437 172 A N 0.048 122.957 122.820 0.149 0.000 2.248 172 A HA 0.017 4.324 4.320 -0.020 0.000 0.210 172 A C 1.849 179.601 177.584 0.280 0.000 1.174 172 A CA 1.118 53.311 52.037 0.260 0.000 0.750 172 A CB -0.760 18.422 19.000 0.304 0.000 0.780 172 A HN 0.423 nan 8.150 nan 0.000 0.478 173 G N -1.636 107.194 108.800 0.049 0.000 3.523 173 G HA2 0.327 4.274 3.960 -0.020 0.000 0.270 173 G HA3 0.327 4.274 3.960 -0.020 0.000 0.270 173 G C 0.913 175.341 174.900 -0.786 0.000 1.134 173 G CA -0.060 44.913 45.100 -0.211 0.000 0.825 173 G HN 0.231 nan 8.290 nan 0.000 0.534 174 K N -0.600 119.481 120.400 -0.531 0.000 2.620 174 K HA 0.206 4.514 4.320 -0.020 0.000 0.208 174 K C 0.359 176.921 176.600 -0.063 0.000 1.582 174 K CA 0.456 56.469 56.287 -0.457 0.000 1.083 174 K CB 1.276 33.690 32.500 -0.144 0.000 1.420 174 K HN 0.352 nan 8.250 nan 0.000 0.582 175 V N -2.262 117.793 119.914 0.234 0.000 3.182 175 V HA 0.874 4.981 4.120 -0.020 0.000 0.308 175 V C -1.099 175.247 176.094 0.420 0.000 1.240 175 V CA -1.359 61.148 62.300 0.346 0.000 1.063 175 V CB 1.706 33.650 31.823 0.202 0.000 1.076 175 V HN 0.004 nan 8.190 nan 0.000 0.446 176 A N 1.152 124.132 122.820 0.267 0.000 2.301 176 A HA 0.811 5.119 4.320 -0.020 0.000 0.298 176 A C -1.169 176.541 177.584 0.211 0.000 1.185 176 A CA -0.362 51.781 52.037 0.176 0.000 0.830 176 A CB 0.298 19.331 19.000 0.054 0.000 1.112 176 A HN 1.344 nan 8.150 nan 0.000 0.508 177 Y N 3.514 123.866 120.300 0.088 0.000 2.421 177 Y HA 0.506 5.064 4.550 0.013 0.000 0.339 177 Y C -2.242 173.696 175.900 0.064 0.000 0.996 177 Y CA -1.795 56.353 58.100 0.081 0.000 1.046 177 Y CB 2.316 40.839 38.460 0.105 0.000 1.226 177 Y HN 0.596 nan 8.280 nan 0.000 0.445 178 P HA 0.139 nan 4.420 nan 0.000 0.272 178 P C -0.271 177.148 177.300 0.199 0.000 1.230 178 P CA 0.035 63.157 63.100 0.038 0.000 0.788 178 P CB 1.175 32.832 31.700 -0.072 0.000 0.949 179 M N -1.468 118.231 119.600 0.166 0.000 2.983 179 M HA -0.166 4.302 4.480 -0.020 0.000 0.203 179 M C 0.450 176.855 176.300 0.175 0.000 0.601 179 M CA 1.502 56.907 55.300 0.175 0.000 0.778 179 M CB -2.685 30.032 32.600 0.195 0.000 2.782 179 M HN 0.337 nan 8.290 nan 0.000 0.290 180 V N -2.944 117.092 119.914 0.204 0.000 2.841 180 V HA 0.852 4.960 4.120 -0.020 0.000 0.363 180 V C 1.322 177.542 176.094 0.211 0.000 1.330 180 V CA 0.319 62.738 62.300 0.200 0.000 1.207 180 V CB -0.257 31.675 31.823 0.183 0.000 1.318 180 V HN 0.395 nan 8.190 nan 0.000 0.603 181 A N 1.400 124.304 122.820 0.140 0.000 1.873 181 A HA 0.167 4.475 4.320 -0.020 0.000 0.215 181 A C 2.393 179.958 177.584 -0.031 0.000 1.186 181 A CA 2.163 54.213 52.037 0.021 0.000 0.616 181 A CB -0.611 18.345 19.000 -0.073 0.000 0.823 181 A HN 1.218 nan 8.150 nan 0.000 0.442 182 A N -1.486 121.337 122.820 0.005 0.000 1.902 182 A HA -0.136 4.172 4.320 -0.020 0.000 0.217 182 A C 2.171 179.745 177.584 -0.016 0.000 1.181 182 A CA 1.692 53.682 52.037 -0.077 0.000 0.623 182 A CB -0.794 18.114 19.000 -0.153 0.000 0.818 182 A HN 0.818 nan 8.150 nan 0.000 0.443 183 Y N 1.115 121.404 120.300 -0.018 0.000 2.314 183 Y HA -0.125 4.408 4.550 -0.028 0.000 0.293 183 Y C 2.768 178.681 175.900 0.021 0.000 1.129 183 Y CA 1.703 59.805 58.100 0.004 0.000 1.201 183 Y CB -0.173 38.324 38.460 0.061 0.000 0.999 183 Y HN 0.412 nan 8.280 nan 0.000 0.541 184 S N 0.579 116.373 115.700 0.156 0.000 2.368 184 S HA -0.162 4.296 4.470 -0.020 0.000 0.224 184 S C 2.264 176.884 174.600 0.034 0.000 1.029 184 S CA 0.929 59.202 58.200 0.122 0.000 0.988 184 S CB -1.028 62.286 63.200 0.190 0.000 0.838 184 S HN 0.548 nan 8.310 nan 0.000 0.462 185 A N 2.163 124.925 122.820 -0.096 0.000 1.927 185 A HA -0.132 4.175 4.320 -0.020 0.000 0.220 185 A C 2.620 180.123 177.584 -0.136 0.000 1.185 185 A CA 2.697 54.640 52.037 -0.157 0.000 0.639 185 A CB -1.505 17.376 19.000 -0.199 0.000 0.820 185 A HN 0.988 nan 8.150 nan 0.000 0.451 186 S N -0.969 114.633 115.700 -0.163 0.000 2.414 186 S HA -0.070 4.388 4.470 -0.020 0.000 0.227 186 S C 1.854 176.345 174.600 -0.182 0.000 1.022 186 S CA 1.133 59.220 58.200 -0.189 0.000 0.958 186 S CB -0.162 62.930 63.200 -0.180 0.000 0.797 186 S HN 0.498 nan 8.310 nan 0.000 0.493 187 K N 0.551 120.823 120.400 -0.212 0.000 2.076 187 K HA 0.142 4.450 4.320 -0.020 0.000 0.204 187 K C 1.728 178.296 176.600 -0.053 0.000 1.051 187 K CA 0.754 56.930 56.287 -0.186 0.000 0.949 187 K CB -0.719 31.599 32.500 -0.304 0.000 0.726 187 K HN 0.465 nan 8.250 nan 0.000 0.443 188 F N 1.878 121.741 119.950 -0.146 0.000 2.091 188 F HA -0.271 4.252 4.527 -0.007 0.000 0.299 188 F C 2.561 178.290 175.800 -0.118 0.000 1.103 188 F CA 1.469 59.409 58.000 -0.101 0.000 1.228 188 F CB -0.437 38.502 39.000 -0.102 0.000 0.984 188 F HN 0.051 nan 8.300 nan 0.000 0.477 189 A N 0.094 122.891 122.820 -0.038 0.000 1.940 189 A HA -0.187 4.121 4.320 -0.020 0.000 0.219 189 A C 2.192 179.734 177.584 -0.070 0.000 1.176 189 A CA 1.537 53.397 52.037 -0.295 0.000 0.631 189 A CB -1.100 17.391 19.000 -0.848 0.000 0.814 189 A HN 0.433 nan 8.150 nan 0.000 0.446 190 L N -0.651 120.651 121.223 0.132 0.000 2.046 190 L HA -0.206 4.122 4.340 -0.020 0.000 0.208 190 L C 2.488 179.596 176.870 0.398 0.000 1.077 190 L CA 1.746 56.842 54.840 0.427 0.000 0.747 190 L CB -0.533 41.647 42.059 0.202 0.000 0.896 190 L HN 0.441 nan 8.230 nan 0.000 0.432 191 D N 0.023 120.516 120.400 0.155 0.000 2.097 191 D HA -0.124 4.503 4.640 -0.020 0.000 0.197 191 D C 2.100 178.468 176.300 0.113 0.000 0.984 191 D CA 1.474 55.527 54.000 0.088 0.000 0.826 191 D CB -0.185 40.576 40.800 -0.065 0.000 0.973 191 D HN 0.173 nan 8.370 nan 0.000 0.460 192 G N -0.314 108.541 108.800 0.092 0.000 2.491 192 G HA2 -0.309 3.639 3.960 -0.020 0.000 0.218 192 G HA3 -0.309 3.639 3.960 -0.020 0.000 0.218 192 G C 1.684 176.638 174.900 0.090 0.000 1.180 192 G CA 0.917 46.057 45.100 0.068 0.000 0.774 192 G HN 0.379 nan 8.290 nan 0.000 0.562 193 F N 0.347 120.332 119.950 0.058 0.000 2.084 193 F HA 0.116 4.629 4.527 -0.022 0.000 0.296 193 F C 2.371 178.091 175.800 -0.133 0.000 1.111 193 F CA 1.401 59.400 58.000 -0.002 0.000 1.224 193 F CB -0.141 38.942 39.000 0.138 0.000 0.991 193 F HN 0.110 nan 8.300 nan 0.000 0.471 194 F N -0.112 119.958 119.950 0.199 0.000 2.259 194 F HA -0.120 4.394 4.527 -0.022 0.000 0.298 194 F C 2.566 178.308 175.800 -0.096 0.000 1.088 194 F CA 1.306 59.333 58.000 0.045 0.000 1.358 194 F CB -0.777 38.315 39.000 0.153 0.000 1.040 194 F HN -0.122 nan 8.300 nan 0.000 0.505 195 S N -1.003 114.747 115.700 0.085 0.000 2.406 195 S HA -0.175 4.283 4.470 -0.020 0.000 0.228 195 S C 2.241 176.787 174.600 -0.089 0.000 1.020 195 S CA 1.172 59.377 58.200 0.008 0.000 0.965 195 S CB -0.417 62.798 63.200 0.025 0.000 0.798 195 S HN 0.368 nan 8.310 nan 0.000 0.488 196 S N 2.235 117.836 115.700 -0.166 0.000 2.355 196 S HA -0.075 4.383 4.470 -0.020 0.000 0.222 196 S C 1.987 176.386 174.600 -0.335 0.000 1.031 196 S CA 1.350 59.406 58.200 -0.239 0.000 0.993 196 S CB -0.552 62.479 63.200 -0.281 0.000 0.859 196 S HN 0.638 nan 8.310 nan 0.000 0.453 197 I N -0.388 119.873 120.570 -0.515 0.000 2.614 197 I HA -0.020 4.138 4.170 -0.020 0.000 0.258 197 I C 2.455 178.172 176.117 -0.666 0.000 1.189 197 I CA 1.272 62.184 61.300 -0.646 0.000 1.462 197 I CB -0.419 37.059 38.000 -0.870 0.000 1.092 197 I HN 0.213 nan 8.210 nan 0.000 0.442 198 R N 1.803 122.072 120.500 -0.385 0.000 2.081 198 R HA -0.154 4.174 4.340 -0.020 0.000 0.235 198 R C 2.256 178.510 176.300 -0.077 0.000 1.131 198 R CA 1.639 57.623 56.100 -0.192 0.000 0.960 198 R CB -0.108 30.166 30.300 -0.043 0.000 0.856 198 R HN 0.424 nan 8.270 nan 0.000 0.436 199 K N 0.292 120.643 120.400 -0.081 0.000 2.057 199 K HA -0.153 4.155 4.320 -0.020 0.000 0.207 199 K C 2.040 178.631 176.600 -0.015 0.000 1.049 199 K CA 1.748 58.024 56.287 -0.019 0.000 0.931 199 K CB -0.069 32.415 32.500 -0.028 0.000 0.714 199 K HN 0.323 nan 8.250 nan 0.000 0.440 200 E N -0.165 119.980 120.200 -0.091 0.000 2.097 200 E HA -0.212 4.126 4.350 -0.020 0.000 0.196 200 E C 1.951 178.635 176.600 0.139 0.000 1.000 200 E CA 1.309 57.690 56.400 -0.031 0.000 0.804 200 E CB -0.102 29.535 29.700 -0.106 0.000 0.740 200 E HN 0.310 nan 8.360 nan 0.000 0.454 201 Y N 0.584 120.872 120.300 -0.020 0.000 2.242 201 Y HA -0.144 4.394 4.550 -0.019 0.000 0.291 201 Y C 2.804 178.713 175.900 0.015 0.000 1.137 201 Y CA 1.174 59.275 58.100 0.001 0.000 1.181 201 Y CB -1.000 37.468 38.460 0.014 0.000 0.989 201 Y HN 0.085 nan 8.280 nan 0.000 0.527 202 S N -0.300 115.511 115.700 0.185 0.000 2.453 202 S HA -0.074 4.384 4.470 -0.020 0.000 0.231 202 S C 1.914 176.572 174.600 0.095 0.000 1.005 202 S CA 0.975 59.248 58.200 0.123 0.000 0.949 202 S CB -1.019 62.244 63.200 0.105 0.000 0.774 202 S HN 0.260 nan 8.310 nan 0.000 0.510 203 V N -0.637 119.335 119.914 0.096 0.000 2.825 203 V HA 0.211 4.319 4.120 -0.020 0.000 0.246 203 V C 1.863 177.995 176.094 0.064 0.000 1.068 203 V CA 1.158 63.505 62.300 0.079 0.000 1.088 203 V CB -0.827 31.052 31.823 0.094 0.000 0.733 203 V HN 0.435 nan 8.190 nan 0.000 0.468 204 S N -0.049 115.695 115.700 0.073 0.000 2.607 204 S HA 0.193 4.651 4.470 -0.020 0.000 0.224 204 S C 0.850 175.464 174.600 0.023 0.000 0.969 204 S CA 0.295 58.523 58.200 0.048 0.000 0.927 204 S CB -0.485 62.749 63.200 0.057 0.000 0.772 204 S HN 0.697 nan 8.310 nan 0.000 0.533 205 R N 0.706 121.226 120.500 0.034 0.000 3.251 205 R HA -0.125 4.202 4.340 -0.020 0.000 0.249 205 R C -1.119 175.166 176.300 -0.024 0.000 0.949 205 R CA 0.080 56.190 56.100 0.016 0.000 0.645 205 R CB -2.053 28.254 30.300 0.012 0.000 1.065 205 R HN 0.175 nan 8.270 nan 0.000 0.452 206 V N 1.692 121.571 119.914 -0.057 0.000 2.408 206 V HA 0.079 4.187 4.120 -0.020 0.000 0.267 206 V C 0.760 176.793 176.094 -0.102 0.000 1.047 206 V CA -0.406 61.789 62.300 -0.175 0.000 0.937 206 V CB 1.447 32.969 31.823 -0.502 0.000 0.999 206 V HN 0.296 nan 8.190 nan 0.000 0.472 207 N N 4.117 122.773 118.700 -0.072 0.000 3.091 207 N HA 0.160 4.888 4.740 -0.020 0.000 0.301 207 N C -0.571 174.931 175.510 -0.013 0.000 1.325 207 N CA 0.156 53.194 53.050 -0.020 0.000 1.143 207 N CB 0.577 39.057 38.487 -0.013 0.000 1.450 207 N HN 0.440 nan 8.380 nan 0.000 0.542 208 V N 0.572 120.481 119.914 -0.008 0.000 2.407 208 V HA 0.316 4.424 4.120 -0.020 0.000 0.291 208 V C 0.297 176.484 176.094 0.154 0.000 1.018 208 V CA -0.982 61.347 62.300 0.048 0.000 0.842 208 V CB 1.499 33.324 31.823 0.003 0.000 0.996 208 V HN 0.342 nan 8.190 nan 0.000 0.426 209 S N 5.866 121.637 115.700 0.119 0.000 2.601 209 S HA 0.761 5.219 4.470 -0.020 0.000 0.271 209 S C -0.535 174.147 174.600 0.137 0.000 1.305 209 S CA -0.568 57.706 58.200 0.124 0.000 1.022 209 S CB 1.227 64.475 63.200 0.079 0.000 0.940 209 S HN 0.514 nan 8.310 nan 0.000 0.525 210 I N 1.662 122.305 120.570 0.120 0.000 2.439 210 I HA 0.293 4.450 4.170 -0.020 0.000 0.285 210 I C -0.619 175.520 176.117 0.037 0.000 1.021 210 I CA -0.408 60.952 61.300 0.099 0.000 1.091 210 I CB 2.231 40.319 38.000 0.148 0.000 1.242 210 I HN 0.617 nan 8.210 nan 0.000 0.439 211 T N 6.865 121.412 114.554 -0.012 0.000 2.786 211 T HA 0.434 4.772 4.350 -0.020 0.000 0.283 211 T C -0.548 174.096 174.700 -0.093 0.000 0.992 211 T CA -0.380 61.690 62.100 -0.050 0.000 0.954 211 T CB 1.382 70.217 68.868 -0.054 0.000 0.934 211 T HN 0.182 nan 8.240 nan 0.000 0.440 212 L N 4.086 125.248 121.223 -0.102 0.000 2.275 212 L HA 0.518 4.845 4.340 -0.020 0.000 0.288 212 L C -0.680 176.087 176.870 -0.172 0.000 1.046 212 L CA -0.440 54.325 54.840 -0.124 0.000 0.805 212 L CB 0.231 42.234 42.059 -0.093 0.000 1.193 212 L HN 0.750 nan 8.230 nan 0.000 0.426 213 C N 4.807 124.023 119.300 -0.141 0.000 2.281 213 C HA 0.582 5.029 4.460 -0.020 0.000 0.325 213 C C -0.016 174.915 174.990 -0.098 0.000 1.282 213 C CA -1.085 57.850 59.018 -0.138 0.000 1.640 213 C CB 0.644 28.326 27.740 -0.096 0.000 2.288 213 C HN 0.529 nan 8.230 nan 0.000 0.507 214 V N 5.865 125.716 119.914 -0.105 0.000 2.311 214 V HA 0.380 4.487 4.120 -0.020 0.000 0.275 214 V C -0.083 176.065 176.094 0.090 0.000 1.022 214 V CA -0.112 62.191 62.300 0.004 0.000 0.830 214 V CB 0.591 32.458 31.823 0.073 0.000 1.012 214 V HN 0.704 nan 8.190 nan 0.000 0.452 215 L N 4.231 125.507 121.223 0.088 0.000 2.307 215 L HA 0.725 5.053 4.340 -0.020 0.000 0.284 215 L C 1.075 178.004 176.870 0.099 0.000 1.023 215 L CA -0.297 54.619 54.840 0.127 0.000 0.810 215 L CB 1.715 43.845 42.059 0.119 0.000 1.231 215 L HN 0.700 nan 8.230 nan 0.000 0.423 216 G N 1.889 110.739 108.800 0.083 0.000 2.494 216 G HA2 0.305 4.253 3.960 -0.020 0.000 0.270 216 G HA3 0.305 4.253 3.960 -0.020 0.000 0.270 216 G C -0.512 174.403 174.900 0.024 0.000 1.423 216 G CA -0.705 44.413 45.100 0.030 0.000 1.055 216 G HN 0.400 nan 8.290 nan 0.000 0.536 217 L N 0.483 121.695 121.223 -0.018 0.000 2.584 217 L HA 0.231 4.559 4.340 -0.020 0.000 0.272 217 L C -0.339 176.543 176.870 0.019 0.000 1.195 217 L CA -0.028 54.800 54.840 -0.019 0.000 0.920 217 L CB -0.210 41.810 42.059 -0.064 0.000 1.173 217 L HN 0.122 nan 8.230 nan 0.000 0.489 218 I N 4.362 124.960 120.570 0.046 0.000 2.509 218 I HA 0.221 4.378 4.170 -0.020 0.000 0.293 218 I C -0.057 176.095 176.117 0.059 0.000 1.020 218 I CA -0.784 60.563 61.300 0.078 0.000 1.088 218 I CB 1.571 39.632 38.000 0.102 0.000 1.267 218 I HN 0.604 nan 8.210 nan 0.000 0.430 219 D N 2.754 123.192 120.400 0.063 0.000 2.982 219 D HA 0.015 4.643 4.640 -0.020 0.000 0.238 219 D C 0.427 176.754 176.300 0.045 0.000 1.168 219 D CA -0.312 53.722 54.000 0.056 0.000 0.947 219 D CB -0.518 40.315 40.800 0.055 0.000 1.147 219 D HN 0.546 nan 8.370 nan 0.000 0.450 220 T N -3.592 110.986 114.554 0.039 0.000 2.922 220 T HA 0.247 4.585 4.350 -0.020 0.000 0.285 220 T C 1.115 175.828 174.700 0.021 0.000 1.005 220 T CA -0.800 61.316 62.100 0.026 0.000 1.061 220 T CB 2.231 71.112 68.868 0.022 0.000 1.007 220 T HN 0.101 nan 8.240 nan 0.000 0.502 221 E N 1.407 121.615 120.200 0.013 0.000 2.068 221 E HA -0.263 4.075 4.350 -0.020 0.000 0.207 221 E C 2.175 178.778 176.600 0.005 0.000 1.032 221 E CA 2.836 59.241 56.400 0.007 0.000 0.839 221 E CB -0.728 28.973 29.700 0.002 0.000 0.758 221 E HN 0.938 nan 8.360 nan 0.000 0.457 222 T N -1.447 113.110 114.554 0.004 0.000 2.746 222 T HA -0.073 4.265 4.350 -0.020 0.000 0.267 222 T C 1.995 176.692 174.700 -0.005 0.000 1.039 222 T CA 1.406 63.506 62.100 -0.000 0.000 1.142 222 T CB -0.648 68.222 68.868 0.004 0.000 0.866 222 T HN 0.283 nan 8.240 nan 0.000 0.444 223 A N 2.570 125.390 122.820 0.001 0.000 1.865 223 A HA -0.010 4.297 4.320 -0.020 0.000 0.217 223 A C 2.559 180.152 177.584 0.015 0.000 1.191 223 A CA 2.016 54.052 52.037 -0.002 0.000 0.623 223 A CB -0.781 18.225 19.000 0.010 0.000 0.826 223 A HN 0.430 nan 8.150 nan 0.000 0.444 224 M N -0.227 119.390 119.600 0.029 0.000 2.108 224 M HA -0.159 4.309 4.480 -0.020 0.000 0.261 224 M C 1.913 178.206 176.300 -0.013 0.000 1.066 224 M CA 1.711 57.030 55.300 0.031 0.000 1.107 224 M CB -1.205 31.416 32.600 0.036 0.000 1.356 224 M HN 0.410 nan 8.290 nan 0.000 0.406 225 K N -0.152 120.240 120.400 -0.014 0.000 2.211 225 K HA -0.000 4.307 4.320 -0.020 0.000 0.203 225 K C 2.080 178.664 176.600 -0.028 0.000 1.050 225 K CA 1.174 57.446 56.287 -0.025 0.000 0.945 225 K CB -0.086 32.403 32.500 -0.018 0.000 0.732 225 K HN 0.299 nan 8.250 nan 0.000 0.451 226 A N 0.912 123.719 122.820 -0.023 0.000 1.903 226 A HA -0.065 4.243 4.320 -0.020 0.000 0.213 226 A C 2.271 179.843 177.584 -0.021 0.000 1.185 226 A CA 1.276 53.297 52.037 -0.026 0.000 0.628 226 A CB -0.317 18.659 19.000 -0.039 0.000 0.830 226 A HN 0.164 nan 8.150 nan 0.000 0.446 227 V N -3.714 116.194 119.914 -0.011 0.000 2.492 227 V HA 0.002 4.110 4.120 -0.020 0.000 0.241 227 V C 1.993 178.067 176.094 -0.032 0.000 1.041 227 V CA 1.832 64.144 62.300 0.020 0.000 1.057 227 V CB -0.880 30.989 31.823 0.077 0.000 0.711 227 V HN 0.267 nan 8.190 nan 0.000 0.468 228 S N 1.457 117.067 115.700 -0.149 0.000 2.434 228 S HA -0.200 4.258 4.470 -0.020 0.000 0.243 228 S C 1.844 176.284 174.600 -0.267 0.000 1.045 228 S CA 2.037 59.976 58.200 -0.435 0.000 1.019 228 S CB -1.038 61.964 63.200 -0.329 0.000 0.811 228 S HN 0.947 nan 8.310 nan 0.000 0.485 229 G N 1.874 110.599 108.800 -0.124 0.000 2.556 229 G HA2 -0.061 3.887 3.960 -0.020 0.000 0.215 229 G HA3 -0.061 3.887 3.960 -0.020 0.000 0.215 229 G C 1.124 176.003 174.900 -0.036 0.000 1.258 229 G CA 0.815 45.874 45.100 -0.069 0.000 0.811 229 G HN 0.344 nan 8.290 nan 0.000 0.557 230 I N 1.330 121.900 120.570 -0.001 0.000 2.834 230 I HA 0.005 4.163 4.170 -0.020 0.000 0.177 230 I C 2.156 178.314 176.117 0.068 0.000 1.044 230 I CA 0.478 61.801 61.300 0.037 0.000 1.375 230 I CB -1.625 36.412 38.000 0.061 0.000 1.213 230 I HN 0.192 nan 8.210 nan 0.000 0.420 231 V N -0.147 119.841 119.914 0.123 0.000 3.672 231 V HA 0.033 4.141 4.120 -0.020 0.000 0.301 231 V C -0.001 176.240 176.094 0.244 0.000 1.123 231 V CA 0.096 62.501 62.300 0.175 0.000 1.210 231 V CB 0.119 32.079 31.823 0.229 0.000 1.089 231 V HN 0.643 nan 8.190 nan 0.000 0.491 232 H N 1.483 120.583 119.070 0.050 0.000 3.121 232 H HA 0.587 5.129 4.556 -0.023 0.000 0.337 232 H C -1.007 174.338 175.328 0.029 0.000 1.198 232 H CA -0.464 55.604 56.048 0.032 0.000 1.274 232 H CB 1.853 31.626 29.762 0.018 0.000 1.954 232 H HN 0.917 nan 8.280 nan 0.000 0.531 233 M N 1.197 120.566 119.600 -0.385 0.000 2.813 233 M HA 0.291 4.758 4.480 -0.020 0.000 0.270 233 M C -1.310 174.745 176.300 -0.409 0.000 1.267 233 M CA -1.319 53.824 55.300 -0.262 0.000 0.822 233 M CB 2.043 34.564 32.600 -0.132 0.000 1.671 233 M HN 0.258 nan 8.290 nan 0.000 0.468 234 Q N 1.794 121.457 119.800 -0.229 0.000 2.307 234 Q HA 0.633 4.961 4.340 -0.020 0.000 0.259 234 Q C -0.962 174.945 176.000 -0.156 0.000 0.998 234 Q CA 0.250 55.941 55.803 -0.186 0.000 0.923 234 Q CB 1.135 29.799 28.738 -0.122 0.000 1.196 234 Q HN 0.706 nan 8.270 nan 0.000 0.416 235 A N 3.329 126.070 122.820 -0.132 0.000 2.362 235 A HA 0.673 4.981 4.320 -0.020 0.000 0.276 235 A C -0.109 177.465 177.584 -0.017 0.000 1.153 235 A CA 0.056 52.059 52.037 -0.057 0.000 0.813 235 A CB 0.268 19.264 19.000 -0.007 0.000 1.081 235 A HN 0.873 nan 8.150 nan 0.000 0.507 236 A N 4.199 127.021 122.820 0.004 0.000 2.313 236 A HA 0.663 4.970 4.320 -0.020 0.000 0.261 236 A C -2.335 175.325 177.584 0.126 0.000 1.090 236 A CA -1.479 50.589 52.037 0.052 0.000 0.807 236 A CB -0.221 18.796 19.000 0.028 0.000 1.055 236 A HN 0.656 nan 8.150 nan 0.000 0.492 237 P HA 0.134 nan 4.420 nan 0.000 0.282 237 P C 0.148 177.527 177.300 0.132 0.000 1.262 237 P CA -0.317 62.859 63.100 0.127 0.000 0.773 237 P CB 1.002 32.770 31.700 0.114 0.000 0.879 238 K N 4.171 124.624 120.400 0.088 0.000 2.103 238 K HA -0.195 4.113 4.320 -0.020 0.000 0.207 238 K C 1.187 177.816 176.600 0.048 0.000 1.048 238 K CA 1.450 57.772 56.287 0.058 0.000 0.930 238 K CB -0.397 32.129 32.500 0.043 0.000 0.716 238 K HN 0.340 nan 8.250 nan 0.000 0.444 239 E N 1.622 121.870 120.200 0.080 0.000 2.106 239 E HA -0.223 4.114 4.350 -0.020 0.000 0.192 239 E C 1.889 178.576 176.600 0.145 0.000 0.984 239 E CA 1.328 57.814 56.400 0.143 0.000 0.806 239 E CB -0.261 29.517 29.700 0.131 0.000 0.750 239 E HN 0.659 nan 8.360 nan 0.000 0.458 240 E N 0.525 120.750 120.200 0.042 0.000 2.076 240 E HA -0.110 4.228 4.350 -0.020 0.000 0.190 240 E C 2.200 178.559 176.600 -0.402 0.000 0.979 240 E CA 0.851 57.210 56.400 -0.069 0.000 0.807 240 E CB -0.058 29.689 29.700 0.078 0.000 0.761 240 E HN 0.278 nan 8.360 nan 0.000 0.454 241 C N 0.761 119.725 119.300 -0.562 0.000 2.336 241 C HA -0.276 4.171 4.460 -0.020 0.000 0.275 241 C C 2.914 177.637 174.990 -0.445 0.000 1.175 241 C CA 1.967 60.495 59.018 -0.817 0.000 1.771 241 C CB -1.235 26.326 27.740 -0.298 0.000 2.030 241 C HN 0.618 nan 8.230 nan 0.000 0.442 242 A N -0.283 122.414 122.820 -0.206 0.000 1.903 242 A HA -0.210 4.097 4.320 -0.020 0.000 0.219 242 A C 2.115 179.558 177.584 -0.234 0.000 1.191 242 A CA 2.233 54.204 52.037 -0.111 0.000 0.638 242 A CB -0.982 18.064 19.000 0.076 0.000 0.823 242 A HN 0.741 nan 8.150 nan 0.000 0.451 243 L N -0.493 120.486 121.223 -0.407 0.000 2.083 243 L HA -0.132 4.196 4.340 -0.020 0.000 0.209 243 L C 2.151 178.736 176.870 -0.474 0.000 1.083 243 L CA 2.225 56.679 54.840 -0.642 0.000 0.752 243 L CB -0.484 41.126 42.059 -0.749 0.000 0.899 243 L HN 0.347 nan 8.230 nan 0.000 0.433 244 E N -0.238 119.706 120.200 -0.427 0.000 2.150 244 E HA -0.150 4.188 4.350 -0.020 0.000 0.193 244 E C 2.325 178.747 176.600 -0.296 0.000 0.985 244 E CA 1.311 57.493 56.400 -0.364 0.000 0.814 244 E CB -0.221 29.257 29.700 -0.370 0.000 0.752 244 E HN 0.591 nan 8.360 nan 0.000 0.466 245 I N 0.750 121.156 120.570 -0.274 0.000 2.142 245 I HA -0.274 3.883 4.170 -0.020 0.000 0.240 245 I C 2.333 178.344 176.117 -0.176 0.000 1.078 245 I CA 0.937 62.123 61.300 -0.191 0.000 1.343 245 I CB -0.279 37.631 38.000 -0.151 0.000 1.046 245 I HN 0.024 nan 8.210 nan 0.000 0.405 246 I N 0.718 121.171 120.570 -0.195 0.000 2.151 246 I HA -0.350 3.807 4.170 -0.020 0.000 0.243 246 I C 2.460 178.454 176.117 -0.204 0.000 1.080 246 I CA 1.680 62.886 61.300 -0.156 0.000 1.339 246 I CB -0.483 37.438 38.000 -0.132 0.000 1.039 246 I HN 0.170 nan 8.210 nan 0.000 0.409 247 K N 0.675 120.815 120.400 -0.434 0.000 2.057 247 K HA -0.077 4.231 4.320 -0.020 0.000 0.206 247 K C 2.282 178.762 176.600 -0.200 0.000 1.050 247 K CA 1.429 57.373 56.287 -0.572 0.000 0.935 247 K CB -0.608 31.364 32.500 -0.879 0.000 0.715 247 K HN 0.458 nan 8.250 nan 0.000 0.439 248 G N 1.206 109.906 108.800 -0.168 0.000 2.440 248 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.218 248 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.218 248 G C 1.595 176.468 174.900 -0.046 0.000 1.154 248 G CA 1.116 46.163 45.100 -0.088 0.000 0.767 248 G HN 0.420 nan 8.290 nan 0.000 0.552 249 G N 1.140 109.908 108.800 -0.053 0.000 2.421 249 G HA2 0.017 3.964 3.960 -0.020 0.000 0.216 249 G HA3 0.017 3.964 3.960 -0.020 0.000 0.216 249 G C 2.095 177.015 174.900 0.034 0.000 1.171 249 G CA 1.642 46.734 45.100 -0.013 0.000 0.775 249 G HN 0.674 nan 8.290 nan 0.000 0.543 250 A N 0.548 123.411 122.820 0.071 0.000 1.908 250 A HA 0.075 4.383 4.320 -0.020 0.000 0.218 250 A C 2.214 179.875 177.584 0.129 0.000 1.181 250 A CA 1.245 53.373 52.037 0.152 0.000 0.627 250 A CB -0.390 18.828 19.000 0.364 0.000 0.818 250 A HN 0.361 nan 8.150 nan 0.000 0.445 251 L N -1.400 119.892 121.223 0.114 0.000 2.627 251 L HA 0.125 4.452 4.340 -0.020 0.000 0.232 251 L C 0.359 177.264 176.870 0.058 0.000 1.150 251 L CA -0.086 54.810 54.840 0.093 0.000 0.917 251 L CB -0.255 41.861 42.059 0.097 0.000 1.104 251 L HN 0.394 nan 8.230 nan 0.000 0.445 252 R N -0.094 120.435 120.500 0.048 0.000 3.516 252 R HA -0.198 4.130 4.340 -0.020 0.000 0.271 252 R C -0.076 176.244 176.300 0.034 0.000 1.098 252 R CA 0.413 56.538 56.100 0.042 0.000 0.732 252 R CB -1.969 28.361 30.300 0.049 0.000 1.152 252 R HN 0.534 nan 8.270 nan 0.000 0.455 253 Q N 0.486 120.296 119.800 0.018 0.000 2.327 253 Q HA 0.062 4.390 4.340 -0.020 0.000 0.254 253 Q C 0.988 176.984 176.000 -0.007 0.000 0.952 253 Q CA -0.142 55.665 55.803 0.007 0.000 0.884 253 Q CB 0.849 29.581 28.738 -0.010 0.000 1.224 253 Q HN 0.242 nan 8.270 nan 0.000 0.422 254 E N 1.571 121.773 120.200 0.002 0.000 2.047 254 E HA -0.130 4.207 4.350 -0.020 0.000 0.191 254 E C -0.292 176.273 176.600 -0.058 0.000 0.987 254 E CA 1.068 57.467 56.400 -0.003 0.000 0.799 254 E CB 0.343 30.059 29.700 0.026 0.000 0.752 254 E HN 0.518 nan 8.360 nan 0.000 0.449 255 E N 0.176 120.310 120.200 -0.111 0.000 2.272 255 E HA 0.366 4.704 4.350 -0.020 0.000 0.269 255 E C -1.475 174.883 176.600 -0.403 0.000 0.877 255 E CA -0.455 55.764 56.400 -0.303 0.000 0.755 255 E CB 3.047 32.509 29.700 -0.397 0.000 1.192 255 E HN -0.166 nan 8.360 nan 0.000 0.422 256 V N 3.249 122.895 119.914 -0.447 0.000 2.459 256 V HA 0.376 4.484 4.120 -0.020 0.000 0.295 256 V C -1.192 174.623 176.094 -0.465 0.000 1.029 256 V CA -0.670 61.432 62.300 -0.329 0.000 0.874 256 V CB 0.673 32.394 31.823 -0.170 0.000 0.985 256 V HN 0.559 nan 8.190 nan 0.000 0.438 257 Y N 4.020 124.352 120.300 0.054 0.000 2.393 257 Y HA 0.676 5.212 4.550 -0.022 0.000 0.341 257 Y C -0.658 175.332 175.900 0.150 0.000 0.988 257 Y CA -0.779 57.365 58.100 0.072 0.000 1.078 257 Y CB 1.767 40.252 38.460 0.041 0.000 1.203 257 Y HN 0.630 nan 8.280 nan 0.000 0.453 258 Y N 2.261 122.635 120.300 0.124 0.000 2.323 258 Y HA 0.436 4.974 4.550 -0.021 0.000 0.322 258 Y C -1.704 174.227 175.900 0.052 0.000 1.133 258 Y CA -0.846 57.292 58.100 0.063 0.000 1.093 258 Y CB 1.526 39.996 38.460 0.016 0.000 1.203 258 Y HN 0.804 nan 8.280 nan 0.000 0.427 259 D N 1.059 121.185 120.400 -0.456 0.000 2.615 259 D HA 0.335 4.963 4.640 -0.020 0.000 0.267 259 D C 0.156 176.201 176.300 -0.424 0.000 1.236 259 D CA 0.113 53.928 54.000 -0.309 0.000 0.839 259 D CB 1.889 42.624 40.800 -0.108 0.000 1.380 259 D HN 0.333 nan 8.370 nan 0.000 0.433 260 S N -0.297 115.247 115.700 -0.260 0.000 2.436 260 S HA 0.044 4.502 4.470 -0.020 0.000 0.228 260 S C 1.019 175.517 174.600 -0.170 0.000 1.014 260 S CA 0.094 58.163 58.200 -0.218 0.000 0.950 260 S CB -0.049 63.060 63.200 -0.151 0.000 0.784 260 S HN 0.277 nan 8.310 nan 0.000 0.504 261 S N 1.246 116.865 115.700 -0.134 0.000 2.465 261 S HA 0.376 4.833 4.470 -0.020 0.000 0.279 261 S C 0.657 175.228 174.600 -0.048 0.000 1.201 261 S CA -0.834 57.303 58.200 -0.105 0.000 1.053 261 S CB 0.912 64.076 63.200 -0.060 0.000 0.953 261 S HN 0.398 nan 8.310 nan 0.000 0.488 262 L N 7.320 128.520 121.223 -0.038 0.000 2.141 262 L HA 0.150 4.478 4.340 -0.020 0.000 0.209 262 L C 1.487 178.458 176.870 0.168 0.000 1.094 262 L CA 1.698 56.560 54.840 0.038 0.000 0.763 262 L CB -0.667 41.413 42.059 0.035 0.000 0.908 262 L HN 0.776 nan 8.230 nan 0.000 0.437 263 W N 0.527 121.798 121.300 -0.047 0.000 2.315 263 W HA -0.213 4.433 4.660 -0.024 0.000 0.323 263 W C 2.720 179.209 176.519 -0.050 0.000 1.233 263 W CA 2.104 59.424 57.345 -0.043 0.000 1.267 263 W CB -1.675 27.766 29.460 -0.032 0.000 1.160 263 W HN 0.112 nan 8.180 nan 0.000 0.474 264 T N -0.215 114.470 114.554 0.219 0.000 2.624 264 T HA -0.292 4.046 4.350 -0.020 0.000 0.268 264 T C 1.770 176.485 174.700 0.026 0.000 1.041 264 T CA 3.168 65.327 62.100 0.098 0.000 1.159 264 T CB -0.974 67.935 68.868 0.068 0.000 0.863 264 T HN 0.340 nan 8.240 nan 0.000 0.434 265 T N 0.572 115.133 114.554 0.011 0.000 2.962 265 T HA 0.079 4.416 4.350 -0.020 0.000 0.270 265 T C 1.989 176.612 174.700 -0.129 0.000 1.088 265 T CA 0.676 62.748 62.100 -0.046 0.000 1.127 265 T CB -0.493 68.376 68.868 0.001 0.000 0.883 265 T HN 0.303 nan 8.240 nan 0.000 0.493 266 L N -0.213 120.974 121.223 -0.060 0.000 2.095 266 L HA 0.224 4.551 4.340 -0.020 0.000 0.204 266 L C 2.649 179.443 176.870 -0.126 0.000 1.080 266 L CA 0.872 55.659 54.840 -0.088 0.000 0.759 266 L CB -0.290 41.749 42.059 -0.034 0.000 0.914 266 L HN 0.276 nan 8.230 nan 0.000 0.439 267 L N -0.782 120.388 121.223 -0.089 0.000 2.376 267 L HA -0.156 4.171 4.340 -0.020 0.000 0.219 267 L C 2.262 179.070 176.870 -0.104 0.000 1.133 267 L CA 0.523 55.312 54.840 -0.085 0.000 0.816 267 L CB -0.035 41.996 42.059 -0.046 0.000 0.933 267 L HN 0.248 nan 8.230 nan 0.000 0.449 268 I N -0.622 119.850 120.570 -0.165 0.000 2.876 268 I HA -0.055 4.103 4.170 -0.020 0.000 0.264 268 I C 1.532 177.496 176.117 -0.256 0.000 1.204 268 I CA 0.425 61.623 61.300 -0.169 0.000 1.485 268 I CB -0.038 37.898 38.000 -0.107 0.000 1.103 268 I HN 0.025 nan 8.210 nan 0.000 0.446 269 R N 1.177 121.443 120.500 -0.390 0.000 2.679 269 R HA 0.019 4.346 4.340 -0.020 0.000 0.268 269 R C 0.060 176.304 176.300 -0.093 0.000 1.044 269 R CA 0.356 56.299 56.100 -0.262 0.000 1.105 269 R CB 0.016 30.169 30.300 -0.245 0.000 0.989 269 R HN 0.271 nan 8.270 nan 0.000 0.447 270 N N 3.616 122.303 118.700 -0.022 0.000 2.746 270 N HA 0.184 4.912 4.740 -0.020 0.000 0.250 270 N C -1.845 173.675 175.510 0.016 0.000 1.146 270 N CA -1.554 51.498 53.050 0.003 0.000 0.828 270 N CB 1.042 39.543 38.487 0.024 0.000 1.158 270 N HN 0.373 nan 8.380 nan 0.000 0.519 271 P HA -0.148 nan 4.420 nan 0.000 0.217 271 P C 1.427 178.741 177.300 0.023 0.000 1.150 271 P CA 1.084 64.188 63.100 0.007 0.000 0.832 271 P CB 0.197 31.891 31.700 -0.010 0.000 0.787 272 S N 0.440 116.154 115.700 0.024 0.000 2.399 272 S HA -0.191 4.267 4.470 -0.020 0.000 0.231 272 S C 2.317 176.955 174.600 0.063 0.000 1.022 272 S CA 0.972 59.196 58.200 0.039 0.000 0.983 272 S CB -1.005 62.215 63.200 0.033 0.000 0.803 272 S HN 0.063 nan 8.310 nan 0.000 0.480 273 R N 1.490 122.026 120.500 0.061 0.000 2.083 273 R HA -0.050 4.278 4.340 -0.020 0.000 0.237 273 R C 2.503 178.860 176.300 0.096 0.000 1.137 273 R CA 1.708 57.853 56.100 0.076 0.000 0.951 273 R CB -0.383 29.954 30.300 0.061 0.000 0.851 273 R HN 0.490 nan 8.270 nan 0.000 0.434 274 K N 0.080 120.530 120.400 0.083 0.000 2.063 274 K HA -0.137 4.171 4.320 -0.020 0.000 0.208 274 K C 1.975 178.646 176.600 0.118 0.000 1.048 274 K CA 1.484 57.828 56.287 0.094 0.000 0.928 274 K CB -0.018 32.519 32.500 0.063 0.000 0.713 274 K HN 0.168 nan 8.250 nan 0.000 0.442 275 I N 1.650 122.275 120.570 0.092 0.000 2.127 275 I HA -0.287 3.870 4.170 -0.020 0.000 0.241 275 I C 2.328 178.538 176.117 0.155 0.000 1.075 275 I CA 1.380 62.740 61.300 0.100 0.000 1.334 275 I CB -1.244 36.791 38.000 0.058 0.000 1.040 275 I HN 0.217 nan 8.210 nan 0.000 0.405 276 L N 0.255 121.577 121.223 0.166 0.000 2.079 276 L HA -0.220 4.107 4.340 -0.020 0.000 0.210 276 L C 2.503 179.575 176.870 0.336 0.000 1.081 276 L CA 1.393 56.391 54.840 0.262 0.000 0.752 276 L CB -0.608 41.615 42.059 0.274 0.000 0.896 276 L HN 0.308 nan 8.230 nan 0.000 0.433 277 E N -0.677 119.675 120.200 0.252 0.000 2.106 277 E HA -0.226 4.111 4.350 -0.020 0.000 0.192 277 E C 2.030 178.772 176.600 0.238 0.000 0.984 277 E CA 1.161 57.707 56.400 0.243 0.000 0.806 277 E CB -0.094 29.715 29.700 0.183 0.000 0.750 277 E HN 0.368 nan 8.360 nan 0.000 0.458 278 F N 1.188 121.186 119.950 0.080 0.000 2.128 278 F HA -0.101 4.413 4.527 -0.021 0.000 0.295 278 F C 2.130 177.919 175.800 -0.018 0.000 1.100 278 F CA 0.865 58.883 58.000 0.030 0.000 1.260 278 F CB -0.167 38.839 39.000 0.011 0.000 1.009 278 F HN -0.072 nan 8.300 nan 0.000 0.476 279 L N -0.830 120.464 121.223 0.117 0.000 2.021 279 L HA -0.341 3.987 4.340 -0.020 0.000 0.215 279 L C 1.980 178.666 176.870 -0.307 0.000 1.074 279 L CA 1.887 56.648 54.840 -0.130 0.000 0.760 279 L CB -0.543 41.381 42.059 -0.225 0.000 0.889 279 L HN 0.206 nan 8.230 nan 0.000 0.433 280 Y N -1.504 118.789 120.300 -0.011 0.000 2.511 280 Y HA -0.067 4.471 4.550 -0.020 0.000 0.279 280 Y C 2.634 178.476 175.900 -0.096 0.000 1.157 280 Y CA 0.588 58.685 58.100 -0.004 0.000 1.300 280 Y CB -0.141 38.371 38.460 0.086 0.000 1.052 280 Y HN 0.312 nan 8.280 nan 0.000 0.529 281 S N -1.986 113.642 115.700 -0.121 0.000 2.507 281 S HA -0.156 4.302 4.470 -0.020 0.000 0.235 281 S C 1.853 175.988 174.600 -0.775 0.000 0.988 281 S CA 1.431 59.410 58.200 -0.369 0.000 0.944 281 S CB -0.448 62.557 63.200 -0.325 0.000 0.762 281 S HN 0.396 nan 8.310 nan 0.000 0.526 282 T N 0.631 114.836 114.554 -0.581 0.000 3.039 282 T HA 0.201 4.539 4.350 -0.020 0.000 0.250 282 T C 1.242 175.689 174.700 -0.423 0.000 1.052 282 T CA 0.546 62.357 62.100 -0.482 0.000 1.125 282 T CB -0.390 68.279 68.868 -0.331 0.000 0.908 282 T HN 0.403 nan 8.240 nan 0.000 0.473 283 S N 1.814 117.320 115.700 -0.322 0.000 2.906 283 S HA 0.242 4.700 4.470 -0.020 0.000 0.234 283 S C -0.655 173.951 174.600 0.010 0.000 0.973 283 S CA -0.437 57.701 58.200 -0.104 0.000 1.036 283 S CB -0.751 62.470 63.200 0.034 0.000 0.798 283 S HN 0.739 nan 8.310 nan 0.000 0.498 284 Y N -1.559 118.740 120.300 -0.001 0.000 2.562 284 Y HA 0.737 5.275 4.550 -0.021 0.000 0.345 284 Y C -0.754 175.137 175.900 -0.014 0.000 1.045 284 Y CA -1.769 56.328 58.100 -0.004 0.000 1.028 284 Y CB 0.929 39.388 38.460 -0.002 0.000 1.297 284 Y HN -0.071 nan 8.280 nan 0.000 0.463 285 N N 3.440 122.249 118.700 0.182 0.000 2.664 285 N HA 0.410 5.138 4.740 -0.020 0.000 0.257 285 N C -1.419 174.148 175.510 0.096 0.000 1.108 285 N CA -0.569 52.535 53.050 0.088 0.000 0.822 285 N CB 0.706 39.216 38.487 0.038 0.000 1.199 285 N HN 0.834 nan 8.380 nan 0.000 0.529 286 M N -0.180 119.488 119.600 0.113 0.000 2.716 286 M HA 0.705 5.172 4.480 -0.020 0.000 0.307 286 M C -1.255 175.077 176.300 0.053 0.000 1.223 286 M CA -0.745 54.602 55.300 0.079 0.000 0.871 286 M CB 1.992 34.642 32.600 0.084 0.000 1.739 286 M HN 0.144 nan 8.290 nan 0.000 0.475 287 D N 0.000 120.422 120.400 0.036 0.000 6.856 287 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 287 D CA 0.000 54.016 54.000 0.026 0.000 0.868 287 D CB 0.000 40.812 40.800 0.019 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683