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 1pg7_1_Y DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTSSPGETVT LTcRSSVTTS NYANWVQEKP DHLFTGVIGG DATA SEQUENCE TNNRAPGVPA RFSGSLIGDK AALTITGAQT EDEAIYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTVLGQP KSSPSVNLFP PSSEELKTKK ATLVcTITEF YPGAVRVDWK DATA SEQUENCE ADGTPVTQGD ETTQPSKNNK YMASSYLTLT AEAWESHSSY ScHVTHEGQS DATA SEQUENCE VEKSLS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.915 176.000 -0.142 0.000 1.003 1 Q CA 0.000 55.743 55.803 -0.099 0.000 1.022 1 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 2 A N 0.369 123.088 122.820 -0.167 0.000 2.435 2 A HA -0.004 4.316 4.320 0.000 0.000 0.686 2 A C -0.532 176.979 177.584 -0.122 0.000 0.138 2 A CA 0.334 52.223 52.037 -0.248 0.000 0.026 2 A CB -0.949 17.636 19.000 -0.691 0.000 3.973 2 A HN 0.156 nan 8.150 nan 0.000 0.548 3 V N 3.767 123.654 119.914 -0.045 0.000 2.495 3 V HA 0.618 4.738 4.120 0.000 0.000 0.298 3 V C 0.330 176.469 176.094 0.076 0.000 1.031 3 V CA -0.486 61.832 62.300 0.030 0.000 0.871 3 V CB 1.941 33.783 31.823 0.032 0.000 0.988 3 V HN 1.229 nan 8.190 nan 0.000 0.432 4 V N 4.039 124.023 119.914 0.116 0.000 2.347 4 V HA 0.506 4.626 4.120 0.000 0.000 0.280 4 V C 0.298 176.461 176.094 0.115 0.000 1.021 4 V CA -0.418 61.962 62.300 0.134 0.000 0.847 4 V CB 1.655 33.577 31.823 0.164 0.000 0.990 4 V HN 1.024 nan 8.190 nan 0.000 0.444 5 T N 2.596 117.207 114.554 0.096 0.000 2.797 5 T HA 0.760 5.110 4.350 0.000 0.000 0.279 5 T C -0.607 174.147 174.700 0.090 0.000 0.991 5 T CA -0.774 61.380 62.100 0.089 0.000 0.979 5 T CB 1.803 70.716 68.868 0.074 0.000 0.943 5 T HN 0.609 nan 8.240 nan 0.000 0.444 6 Q N 1.141 120.997 119.800 0.092 0.000 2.416 6 Q HA 0.437 4.777 4.340 0.000 0.000 0.279 6 Q C -0.878 175.172 176.000 0.084 0.000 1.101 6 Q CA -1.149 54.717 55.803 0.106 0.000 0.830 6 Q CB 1.942 30.749 28.738 0.115 0.000 1.402 6 Q HN 0.652 nan 8.270 nan 0.000 0.445 7 E N 0.536 120.788 120.200 0.088 0.000 2.415 7 E HA -0.061 4.289 4.350 0.000 0.000 0.263 7 E C 0.574 177.200 176.600 0.043 0.000 0.995 7 E CA 0.297 56.731 56.400 0.057 0.000 0.915 7 E CB 0.630 30.361 29.700 0.052 0.000 0.951 7 E HN 0.656 nan 8.360 nan 0.000 0.449 8 S N 2.426 118.143 115.700 0.027 0.000 2.353 8 S HA -0.112 4.358 4.470 0.000 0.000 0.222 8 S C 0.913 175.515 174.600 0.004 0.000 1.035 8 S CA 0.702 58.912 58.200 0.016 0.000 1.025 8 S CB -0.046 63.161 63.200 0.013 0.000 0.902 8 S HN 0.590 nan 8.310 nan 0.000 0.440 12 T N 1.015 115.543 114.554 -0.044 0.000 2.807 12 T HA 0.794 5.144 4.350 0.000 0.000 0.279 12 T C -0.475 174.204 174.700 -0.035 0.000 0.993 12 T CA 0.019 62.089 62.100 -0.050 0.000 0.970 12 T CB 1.309 70.125 68.868 -0.087 0.000 0.950 12 T HN 0.788 nan 8.240 nan 0.000 0.441 13 S N 3.272 118.961 115.700 -0.019 0.000 2.806 13 S HA 0.888 5.358 4.470 0.000 0.000 0.306 13 S C -0.840 173.762 174.600 0.003 0.000 1.167 13 S CA -0.768 57.422 58.200 -0.017 0.000 0.847 13 S CB 1.749 64.932 63.200 -0.028 0.000 1.216 13 S HN 0.681 nan 8.310 nan 0.000 0.532 14 S N 1.223 116.922 115.700 -0.001 0.000 2.634 14 S HA 0.723 5.194 4.470 0.000 0.000 0.296 14 S C -3.014 171.588 174.600 0.002 0.000 1.104 14 S CA -1.266 56.942 58.200 0.014 0.000 0.920 14 S CB 1.335 64.541 63.200 0.011 0.000 1.111 14 S HN 0.625 nan 8.310 nan 0.000 0.493 15 P HA 0.260 nan 4.420 nan 0.000 0.265 15 P C 0.894 178.185 177.300 -0.015 0.000 1.193 15 P CA 1.050 64.149 63.100 -0.001 0.000 0.765 15 P CB 0.208 31.913 31.700 0.009 0.000 0.823 16 G N 1.522 110.304 108.800 -0.030 0.000 2.217 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 16 G C 0.322 175.194 174.900 -0.048 0.000 0.990 16 G CA -0.056 45.022 45.100 -0.037 0.000 0.627 16 G HN 0.589 nan 8.290 nan 0.000 0.522 17 E N 0.495 120.666 120.200 -0.048 0.000 2.392 17 E HA 0.522 4.872 4.350 0.000 0.000 0.256 17 E C -0.282 176.269 176.600 -0.081 0.000 1.145 17 E CA 0.204 56.571 56.400 -0.055 0.000 0.929 17 E CB 0.452 30.125 29.700 -0.046 0.000 0.998 17 E HN 0.081 nan 8.360 nan 0.000 0.442 18 T N 2.083 116.588 114.554 -0.081 0.000 2.772 18 T HA 0.370 4.720 4.350 0.000 0.000 0.288 18 T C -0.953 173.684 174.700 -0.105 0.000 0.994 18 T CA -0.613 61.425 62.100 -0.104 0.000 0.951 18 T CB 0.741 69.556 68.868 -0.088 0.000 0.933 18 T HN 0.195 nan 8.240 nan 0.000 0.447 19 V N 3.389 123.221 119.914 -0.137 0.000 2.667 19 V HA 0.649 4.769 4.120 0.000 0.000 0.308 19 V C 0.231 176.228 176.094 -0.161 0.000 1.048 19 V CA -0.834 61.387 62.300 -0.132 0.000 0.928 19 V CB 2.091 33.833 31.823 -0.135 0.000 1.004 19 V HN 0.843 nan 8.190 nan 0.000 0.444 20 T N 5.263 119.740 114.554 -0.129 0.000 2.864 20 T HA 0.558 4.908 4.350 0.000 0.000 0.299 20 T C -0.489 174.146 174.700 -0.109 0.000 1.011 20 T CA -0.296 61.722 62.100 -0.136 0.000 0.975 20 T CB 0.564 69.378 68.868 -0.090 0.000 0.962 20 T HN 0.383 nan 8.240 nan 0.000 0.448 21 L N 3.706 124.826 121.223 -0.173 0.000 2.325 21 L HA 0.698 5.038 4.340 0.000 0.000 0.279 21 L C 0.951 177.860 176.870 0.066 0.000 1.054 21 L CA -0.824 53.979 54.840 -0.061 0.000 0.804 21 L CB 1.257 43.242 42.059 -0.124 0.000 1.200 21 L HN 0.659 nan 8.230 nan 0.000 0.436 22 T N -1.284 113.416 114.554 0.242 0.000 2.930 22 T HA 0.532 4.882 4.350 0.000 0.000 0.290 22 T C -0.799 174.137 174.700 0.393 0.000 1.052 22 T CA -0.770 61.523 62.100 0.321 0.000 1.017 22 T CB 1.975 70.941 68.868 0.164 0.000 1.137 22 T HN 0.669 nan 8.240 nan 0.000 0.511 23 c N 2.358 121.146 118.600 0.313 0.000 2.432 23 c HA 0.773 5.343 4.570 0.000 0.000 0.334 23 c C -0.302 173.853 174.090 0.109 0.000 1.155 23 c CA -0.634 55.779 56.329 0.139 0.000 1.335 23 c CB 0.038 42.513 42.510 -0.058 0.000 1.964 23 c HN 1.184 nan 8.230 nan 0.000 0.444 24 R N 3.924 124.480 120.500 0.095 0.000 2.460 24 R HA 0.684 5.024 4.340 0.000 0.000 0.303 24 R C -0.497 175.862 176.300 0.098 0.000 0.968 24 R CA -0.003 56.151 56.100 0.090 0.000 0.889 24 R CB 1.566 31.915 30.300 0.081 0.000 1.123 24 R HN 0.728 nan 8.270 nan 0.000 0.455 25 S N 1.276 117.041 115.700 0.108 0.000 2.508 25 S HA 0.114 4.584 4.470 0.000 0.000 0.284 25 S C 0.420 175.085 174.600 0.109 0.000 1.192 25 S CA -0.611 57.680 58.200 0.152 0.000 1.070 25 S CB 1.140 64.457 63.200 0.193 0.000 1.004 25 S HN 0.716 nan 8.310 nan 0.000 0.493 26 S N 3.195 118.948 115.700 0.088 0.000 2.942 26 S HA 0.282 4.752 4.470 0.000 0.000 0.244 26 S C -0.104 174.517 174.600 0.036 0.000 1.011 26 S CA -0.442 57.785 58.200 0.046 0.000 1.102 26 S CB -0.762 62.449 63.200 0.018 0.000 0.812 26 S HN 0.466 nan 8.310 nan 0.000 0.486 27 V N 0.605 120.542 119.914 0.038 0.000 2.711 27 V HA 0.550 4.671 4.120 0.000 0.000 0.304 27 V C -0.077 176.020 176.094 0.004 0.000 1.097 27 V CA -0.589 61.723 62.300 0.019 0.000 0.906 27 V CB 1.721 33.567 31.823 0.037 0.000 1.015 27 V HN 0.463 nan 8.190 nan 0.000 0.427 28 T N 1.536 116.075 114.554 -0.025 0.000 2.949 28 T HA 0.289 4.639 4.350 0.000 0.000 0.287 28 T C 1.188 175.852 174.700 -0.060 0.000 1.034 28 T CA 0.490 62.570 62.100 -0.032 0.000 1.018 28 T CB 1.985 70.835 68.868 -0.030 0.000 1.135 28 T HN 0.777 nan 8.240 nan 0.000 0.532 29 T N 0.994 115.503 114.554 -0.076 0.000 2.929 29 T HA -0.046 4.304 4.350 0.000 0.000 0.271 29 T C 1.813 176.374 174.700 -0.232 0.000 1.085 29 T CA 1.855 63.871 62.100 -0.141 0.000 1.125 29 T CB -0.492 68.301 68.868 -0.126 0.000 0.874 29 T HN 0.526 nan 8.240 nan 0.000 0.494 30 S N 1.030 116.653 115.700 -0.128 0.000 2.522 30 S HA 0.055 4.525 4.470 0.000 0.000 0.227 30 S C 1.566 176.199 174.600 0.055 0.000 0.986 30 S CA 0.496 58.667 58.200 -0.047 0.000 0.929 30 S CB -0.276 62.928 63.200 0.007 0.000 0.769 30 S HN 0.664 nan 8.310 nan 0.000 0.529 31 N N 0.184 118.853 118.700 -0.051 0.000 2.461 31 N HA 0.105 4.846 4.740 0.000 0.000 0.188 31 N C -0.643 174.926 175.510 0.097 0.000 1.134 31 N CA -0.096 52.900 53.050 -0.090 0.000 0.878 31 N CB -0.146 38.202 38.487 -0.232 0.000 0.972 31 N HN 0.245 nan 8.380 nan 0.000 0.456 32 Y N -0.123 120.156 120.300 -0.034 0.000 3.152 32 Y HA -0.332 4.219 4.550 0.001 0.000 0.212 32 Y C 0.654 176.652 175.900 0.164 0.000 1.198 32 Y CA -0.153 57.967 58.100 0.033 0.000 1.220 32 Y CB -2.225 36.195 38.460 -0.067 0.000 1.326 32 Y HN 0.100 nan 8.280 nan 0.000 0.562 33 A N 1.047 123.977 122.820 0.184 0.000 2.615 33 A HA 0.089 4.410 4.320 0.000 0.000 0.240 33 A C 0.454 178.135 177.584 0.162 0.000 1.003 33 A CA 0.988 53.104 52.037 0.132 0.000 0.778 33 A CB -0.000 19.066 19.000 0.109 0.000 0.907 33 A HN 0.577 nan 8.150 nan 0.000 0.507 34 N N 1.284 119.988 118.700 0.007 0.000 2.352 34 N HA 0.606 5.346 4.740 0.000 0.000 0.291 34 N C -1.735 173.698 175.510 -0.128 0.000 1.040 34 N CA -0.410 52.636 53.050 -0.007 0.000 0.864 34 N CB 0.876 39.247 38.487 -0.193 0.000 1.440 34 N HN 0.600 nan 8.380 nan 0.000 0.483 35 W N 2.764 124.133 121.300 0.115 0.000 2.529 35 W HA 0.645 5.305 4.660 0.000 0.000 0.321 35 W C -0.689 175.953 176.519 0.205 0.000 1.047 35 W CA -0.665 56.793 57.345 0.188 0.000 1.216 35 W CB 1.404 30.976 29.460 0.188 0.000 1.357 35 W HN 0.023 nan 8.180 nan 0.000 0.489 36 V N 2.937 123.152 119.914 0.502 0.000 2.604 36 V HA 0.356 4.476 4.120 0.000 0.000 0.305 36 V C -0.450 175.898 176.094 0.423 0.000 1.043 36 V CA -1.214 61.340 62.300 0.423 0.000 0.888 36 V CB 1.772 33.843 31.823 0.412 0.000 0.995 36 V HN 0.502 nan 8.190 nan 0.000 0.429 37 Q N 3.337 123.260 119.800 0.204 0.000 2.340 37 Q HA 0.387 4.727 4.340 0.000 0.000 0.259 37 Q C -0.477 175.402 176.000 -0.201 0.000 0.964 37 Q CA -0.359 55.358 55.803 -0.143 0.000 0.900 37 Q CB 1.251 29.881 28.738 -0.180 0.000 1.228 37 Q HN 0.834 nan 8.270 nan 0.000 0.449 38 E N 4.969 124.979 120.200 -0.317 0.000 2.055 38 E HA 0.190 4.540 4.350 0.000 0.000 0.274 38 E C -0.864 175.509 176.600 -0.378 0.000 0.949 38 E CA -0.612 55.430 56.400 -0.596 0.000 0.775 38 E CB 0.694 29.997 29.700 -0.662 0.000 1.097 38 E HN 0.376 nan 8.360 nan 0.000 0.404 39 K N 4.081 124.291 120.400 -0.317 0.000 2.098 39 K HA 0.358 4.678 4.320 0.000 0.000 0.257 39 K C -2.284 174.209 176.600 -0.179 0.000 0.999 39 K CA -2.072 54.100 56.287 -0.192 0.000 0.924 39 K CB 0.818 33.241 32.500 -0.128 0.000 1.028 39 K HN 0.502 nan 8.250 nan 0.000 0.466 40 P HA -0.051 nan 4.420 nan 0.000 0.264 40 P C -0.707 176.501 177.300 -0.152 0.000 1.183 40 P CA 0.520 63.536 63.100 -0.139 0.000 0.763 40 P CB 0.344 31.993 31.700 -0.085 0.000 0.807 41 D N 0.345 120.608 120.400 -0.228 0.000 3.129 41 D HA -0.122 4.518 4.640 0.000 0.000 0.212 41 D C -0.168 176.077 176.300 -0.092 0.000 1.080 41 D CA 0.311 54.211 54.000 -0.168 0.000 0.914 41 D CB -2.124 38.633 40.800 -0.071 0.000 1.083 41 D HN 0.642 nan 8.370 nan 0.000 0.439 42 H N -1.504 117.542 119.070 -0.040 0.000 2.677 42 H HA -0.190 4.366 4.556 0.000 0.000 0.321 42 H C 0.188 175.498 175.328 -0.031 0.000 1.171 42 H CA 0.918 56.946 56.048 -0.033 0.000 1.139 42 H CB -1.881 27.933 29.762 0.086 0.000 1.515 42 H HN 0.410 nan 8.280 nan 0.000 0.423 43 L N 1.135 122.310 121.223 -0.080 0.000 2.283 43 L HA 0.328 4.669 4.340 0.000 0.000 0.281 43 L C 0.469 177.246 176.870 -0.156 0.000 1.033 43 L CA -0.371 54.446 54.840 -0.039 0.000 0.848 43 L CB 0.330 42.365 42.059 -0.040 0.000 1.226 43 L HN -0.050 nan 8.230 nan 0.000 0.429 44 F N 1.274 121.232 119.950 0.014 0.000 2.384 44 F HA 0.487 5.014 4.527 0.001 0.000 0.338 44 F C 0.798 176.596 175.800 -0.002 0.000 1.103 44 F CA -0.062 57.940 58.000 0.003 0.000 1.157 44 F CB 1.831 40.815 39.000 -0.026 0.000 1.167 44 F HN 0.235 nan 8.300 nan 0.000 0.529 45 T N 1.792 116.441 114.554 0.159 0.000 3.071 45 T HA 0.456 4.806 4.350 0.000 0.000 0.311 45 T C -0.099 174.660 174.700 0.099 0.000 1.042 45 T CA -0.862 61.289 62.100 0.086 0.000 1.028 45 T CB 1.353 70.230 68.868 0.015 0.000 1.068 45 T HN 0.861 nan 8.240 nan 0.000 0.451 46 G N 1.515 110.365 108.800 0.083 0.000 2.406 46 G HA2 0.435 4.396 3.960 0.000 0.000 0.251 46 G HA3 0.435 4.396 3.960 0.000 0.000 0.251 46 G C 0.781 175.715 174.900 0.057 0.000 1.271 46 G CA -0.387 44.768 45.100 0.091 0.000 0.859 46 G HN 0.604 nan 8.290 nan 0.000 0.540 47 V N 2.985 122.962 119.914 0.104 0.000 2.721 47 V HA 0.294 4.414 4.120 0.000 0.000 0.236 47 V C 0.641 176.775 176.094 0.067 0.000 1.116 47 V CA 0.564 62.874 62.300 0.018 0.000 1.148 47 V CB -0.163 31.706 31.823 0.077 0.000 0.886 47 V HN 0.488 nan 8.190 nan 0.000 0.490 48 I N 0.107 120.793 120.570 0.192 0.000 2.647 48 I HA 0.736 4.906 4.170 0.000 0.000 0.295 48 I C -0.008 176.247 176.117 0.230 0.000 1.078 48 I CA -0.087 61.340 61.300 0.212 0.000 1.048 48 I CB 1.313 39.495 38.000 0.304 0.000 1.239 48 I HN 0.264 nan 8.210 nan 0.000 0.421 49 G N 1.444 110.351 108.800 0.179 0.000 2.619 49 G HA2 0.550 4.511 3.960 0.000 0.000 0.296 49 G HA3 0.550 4.511 3.960 0.000 0.000 0.296 49 G C 0.169 175.177 174.900 0.180 0.000 1.334 49 G CA -0.296 44.909 45.100 0.175 0.000 0.934 49 G HN 1.044 nan 8.290 nan 0.000 0.476 50 G N -0.088 108.849 108.800 0.228 0.000 2.338 50 G HA2 0.027 3.988 3.960 0.000 0.000 0.296 50 G HA3 0.027 3.988 3.960 0.000 0.000 0.296 50 G C 1.098 176.034 174.900 0.060 0.000 1.040 50 G CA 1.206 46.392 45.100 0.144 0.000 1.004 50 G HN 2.026 nan 8.290 nan 0.000 0.509 51 T N -2.008 112.616 114.554 0.116 0.000 12.209 51 T HA -0.386 3.964 4.350 0.000 0.000 0.417 51 T C 1.291 176.078 174.700 0.145 0.000 1.458 51 T CA 2.720 64.894 62.100 0.123 0.000 2.409 51 T CB -1.364 67.522 68.868 0.030 0.000 2.842 51 T HN 1.988 nan 8.240 nan 0.000 0.841 52 N N 0.399 119.155 118.700 0.095 0.000 2.390 52 N HA 0.166 4.906 4.740 0.000 0.000 0.259 52 N C -1.009 174.541 175.510 0.067 0.000 1.395 52 N CA -0.593 52.504 53.050 0.078 0.000 0.852 52 N CB 0.684 39.199 38.487 0.046 0.000 1.371 52 N HN 0.284 nan 8.380 nan 0.000 0.491 53 N N 1.501 120.251 118.700 0.083 0.000 2.424 53 N HA 0.189 4.929 4.740 0.000 0.000 0.271 53 N C -0.874 174.682 175.510 0.078 0.000 0.985 53 N CA -0.399 52.694 53.050 0.070 0.000 0.921 53 N CB 2.148 40.675 38.487 0.067 0.000 1.149 53 N HN 0.219 nan 8.380 nan 0.000 0.492 54 R N 1.101 121.639 120.500 0.063 0.000 2.442 54 R HA 0.274 4.614 4.340 0.000 0.000 0.291 54 R C 0.149 176.477 176.300 0.046 0.000 1.069 54 R CA -0.278 55.857 56.100 0.058 0.000 1.022 54 R CB 0.543 30.879 30.300 0.059 0.000 0.976 54 R HN 0.606 nan 8.270 nan 0.000 0.443 55 A N 6.194 129.037 122.820 0.037 0.000 2.407 55 A HA 0.290 4.610 4.320 0.000 0.000 0.248 55 A C -2.072 175.525 177.584 0.020 0.000 1.082 55 A CA -1.318 50.737 52.037 0.030 0.000 0.785 55 A CB -0.033 18.983 19.000 0.027 0.000 1.020 55 A HN 0.506 nan 8.150 nan 0.000 0.489 56 P HA 0.216 nan 4.420 nan 0.000 0.263 56 P C 1.104 178.412 177.300 0.014 0.000 1.175 56 P CA 1.913 65.024 63.100 0.019 0.000 0.761 56 P CB 0.509 32.219 31.700 0.018 0.000 0.794 57 G N 1.043 109.854 108.800 0.018 0.000 2.299 57 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 57 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 57 G C 0.127 175.038 174.900 0.018 0.000 1.027 57 G CA -0.033 45.078 45.100 0.017 0.000 0.619 57 G HN 0.562 nan 8.290 nan 0.000 0.513 58 V N 3.482 123.398 119.914 0.005 0.000 2.529 58 V HA 0.352 4.472 4.120 0.000 0.000 0.292 58 V C -1.078 175.066 176.094 0.084 0.000 1.028 58 V CA -0.691 61.602 62.300 -0.012 0.000 1.074 58 V CB 0.822 32.597 31.823 -0.080 0.000 0.958 58 V HN 0.238 nan 8.190 nan 0.000 0.481 59 P HA 0.047 nan 4.420 nan 0.000 0.266 59 P C 0.629 178.067 177.300 0.230 0.000 1.193 59 P CA 0.195 63.428 63.100 0.220 0.000 0.770 59 P CB 0.600 32.485 31.700 0.307 0.000 0.836 60 A N 4.135 127.028 122.820 0.122 0.000 2.125 60 A HA -0.214 4.106 4.320 0.000 0.000 0.219 60 A C 1.873 179.489 177.584 0.053 0.000 1.156 60 A CA 1.336 53.422 52.037 0.081 0.000 0.671 60 A CB -0.842 18.183 19.000 0.042 0.000 0.794 60 A HN 0.686 nan 8.150 nan 0.000 0.459 61 R N -1.926 118.584 120.500 0.018 0.000 2.280 61 R HA 0.075 4.415 4.340 0.000 0.000 0.207 61 R C -0.514 175.652 176.300 -0.224 0.000 1.043 61 R CA 0.282 56.304 56.100 -0.130 0.000 1.006 61 R CB -0.416 29.751 30.300 -0.223 0.000 0.885 61 R HN 0.347 nan 8.270 nan 0.000 0.467 62 F N 1.861 121.780 119.950 -0.051 0.000 2.394 62 F HA 0.334 4.861 4.527 0.001 0.000 0.340 62 F C 0.424 176.174 175.800 -0.082 0.000 1.105 62 F CA -0.229 57.721 58.000 -0.083 0.000 1.124 62 F CB 1.761 40.732 39.000 -0.048 0.000 1.145 62 F HN 0.087 nan 8.300 nan 0.000 0.505 63 S N 1.367 117.095 115.700 0.046 0.000 2.547 63 S HA 0.870 5.340 4.470 0.000 0.000 0.270 63 S C -0.857 173.698 174.600 -0.076 0.000 1.150 63 S CA -0.793 57.406 58.200 -0.001 0.000 0.850 63 S CB 1.542 64.729 63.200 -0.021 0.000 1.118 63 S HN 0.957 nan 8.310 nan 0.000 0.461 64 G N 0.336 109.114 108.800 -0.038 0.000 2.498 64 G HA2 0.852 4.812 3.960 0.000 0.000 0.312 64 G HA3 0.852 4.812 3.960 0.000 0.000 0.312 64 G C -0.577 174.337 174.900 0.023 0.000 1.230 64 G CA -0.325 44.750 45.100 -0.043 0.000 0.968 64 G HN 1.895 nan 8.290 nan 0.000 0.481 65 S N -0.827 114.907 115.700 0.056 0.000 2.671 65 S HA 0.577 5.047 4.470 0.000 0.000 0.270 65 S C -1.633 173.020 174.600 0.088 0.000 1.166 65 S CA -0.901 57.334 58.200 0.058 0.000 0.868 65 S CB 0.744 63.956 63.200 0.019 0.000 1.190 65 S HN 0.651 nan 8.310 nan 0.000 0.494 66 L N 1.539 122.799 121.223 0.060 0.000 2.305 66 L HA 0.604 4.944 4.340 0.000 0.000 0.284 66 L C -1.182 175.714 176.870 0.043 0.000 1.013 66 L CA -0.817 54.060 54.840 0.062 0.000 0.819 66 L CB 1.418 43.503 42.059 0.044 0.000 1.227 66 L HN 0.570 nan 8.230 nan 0.000 0.417 67 I N 3.147 123.747 120.570 0.049 0.000 2.411 67 I HA 0.517 4.688 4.170 0.000 0.000 0.284 67 I C 0.784 176.923 176.117 0.037 0.000 1.012 67 I CA -0.134 61.186 61.300 0.033 0.000 1.119 67 I CB 0.682 38.698 38.000 0.027 0.000 1.261 67 I HN 0.844 nan 8.210 nan 0.000 0.448 68 G N 7.000 115.817 108.800 0.028 0.000 2.527 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.268 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.268 68 G C 0.240 175.160 174.900 0.034 0.000 1.175 68 G CA 0.405 45.521 45.100 0.028 0.000 0.962 68 G HN 0.739 nan 8.290 nan 0.000 0.560 69 D N 1.300 121.723 120.400 0.038 0.000 2.395 69 D HA 0.217 4.857 4.640 0.000 0.000 0.226 69 D C 0.691 177.024 176.300 0.055 0.000 1.146 69 D CA 0.829 54.854 54.000 0.041 0.000 0.830 69 D CB -0.075 40.747 40.800 0.038 0.000 0.958 69 D HN 0.962 nan 8.370 nan 0.000 0.501 70 K N -1.213 119.227 120.400 0.067 0.000 2.536 70 K HA 0.687 5.007 4.320 0.000 0.000 0.269 70 K C -1.175 175.499 176.600 0.124 0.000 0.965 70 K CA -1.115 55.228 56.287 0.092 0.000 0.860 70 K CB 1.829 34.390 32.500 0.102 0.000 1.423 70 K HN -0.113 nan 8.250 nan 0.000 0.438 71 A N 0.774 123.697 122.820 0.171 0.000 2.304 71 A HA 0.740 5.061 4.320 0.000 0.000 0.271 71 A C -0.563 177.266 177.584 0.409 0.000 1.091 71 A CA -0.108 52.090 52.037 0.269 0.000 0.812 71 A CB 0.549 19.723 19.000 0.290 0.000 1.056 71 A HN 0.926 nan 8.150 nan 0.000 0.489 72 A N 0.403 123.444 122.820 0.368 0.000 2.549 72 A HA 0.640 4.960 4.320 0.000 0.000 0.297 72 A C -1.462 175.979 177.584 -0.239 0.000 1.061 72 A CA -0.424 51.706 52.037 0.155 0.000 0.690 72 A CB 1.329 20.354 19.000 0.041 0.000 1.287 72 A HN 1.743 nan 8.150 nan 0.000 0.402 73 L N 1.283 122.062 121.223 -0.740 0.000 2.343 73 L HA 0.746 5.086 4.340 0.000 0.000 0.278 73 L C -0.556 175.999 176.870 -0.526 0.000 0.996 73 L CA 0.322 54.592 54.840 -0.949 0.000 0.831 73 L CB 1.793 42.774 42.059 -1.797 0.000 1.232 73 L HN 0.624 nan 8.230 nan 0.000 0.413 74 T N 6.495 120.846 114.554 -0.339 0.000 2.797 74 T HA 0.612 4.963 4.350 0.000 0.000 0.279 74 T C -0.138 174.395 174.700 -0.278 0.000 0.991 74 T CA -0.105 61.841 62.100 -0.256 0.000 0.979 74 T CB 0.915 69.681 68.868 -0.169 0.000 0.943 74 T HN 0.437 nan 8.240 nan 0.000 0.444 75 I N 2.973 123.353 120.570 -0.316 0.000 2.354 75 I HA 0.245 4.416 4.170 0.000 0.000 0.286 75 I C 0.199 176.136 176.117 -0.300 0.000 1.007 75 I CA -0.608 60.435 61.300 -0.429 0.000 1.167 75 I CB 1.437 39.134 38.000 -0.505 0.000 1.320 75 I HN 0.499 nan 8.210 nan 0.000 0.458 76 T N 4.920 119.313 114.554 -0.270 0.000 3.005 76 T HA 0.435 4.785 4.350 0.000 0.000 0.323 76 T C 0.633 175.233 174.700 -0.166 0.000 1.131 76 T CA -0.298 61.695 62.100 -0.178 0.000 0.977 76 T CB 0.469 69.259 68.868 -0.130 0.000 1.055 76 T HN 1.022 nan 8.240 nan 0.000 0.562 77 G N 2.620 111.332 108.800 -0.147 0.000 2.842 77 G HA2 0.077 4.037 3.960 0.000 0.000 0.242 77 G HA3 0.077 4.037 3.960 0.000 0.000 0.242 77 G C 0.144 174.961 174.900 -0.138 0.000 1.135 77 G CA -0.621 44.410 45.100 -0.115 0.000 1.048 77 G HN 1.067 nan 8.290 nan 0.000 0.530 78 A N 0.454 123.187 122.820 -0.145 0.000 2.548 78 A HA 0.512 4.832 4.320 0.000 0.000 0.247 78 A C 0.801 178.343 177.584 -0.069 0.000 1.067 78 A CA 0.809 52.763 52.037 -0.139 0.000 0.757 78 A CB 0.278 19.214 19.000 -0.107 0.000 0.996 78 A HN 0.728 nan 8.150 nan 0.000 0.504 79 Q N 1.024 120.795 119.800 -0.047 0.000 2.195 79 Q HA 0.321 4.662 4.340 0.000 0.000 0.250 79 Q C 0.989 177.011 176.000 0.035 0.000 0.988 79 Q CA -0.445 55.358 55.803 0.000 0.000 0.911 79 Q CB 1.118 29.863 28.738 0.013 0.000 1.258 79 Q HN 0.779 nan 8.270 nan 0.000 0.475 80 T N 0.756 115.336 114.554 0.042 0.000 2.788 80 T HA -0.172 4.179 4.350 0.000 0.000 0.268 80 T C 1.234 175.979 174.700 0.075 0.000 1.044 80 T CA 1.783 63.919 62.100 0.059 0.000 1.139 80 T CB -0.117 68.779 68.868 0.047 0.000 0.867 80 T HN 0.661 nan 8.240 nan 0.000 0.454 81 E N 1.333 121.578 120.200 0.075 0.000 2.401 81 E HA -0.143 4.207 4.350 0.000 0.000 0.199 81 E C 0.832 177.516 176.600 0.139 0.000 1.023 81 E CA 0.995 57.449 56.400 0.090 0.000 0.859 81 E CB -0.199 29.552 29.700 0.085 0.000 0.780 81 E HN 0.376 nan 8.360 nan 0.000 0.523 82 D N 1.335 121.836 120.400 0.168 0.000 2.340 82 D HA -0.033 4.607 4.640 0.000 0.000 0.220 82 D C 0.116 176.581 176.300 0.275 0.000 1.039 82 D CA 0.277 54.444 54.000 0.279 0.000 0.866 82 D CB -0.082 40.851 40.800 0.222 0.000 0.913 82 D HN 0.348 nan 8.370 nan 0.000 0.523 83 E N 0.749 121.052 120.200 0.172 0.000 2.366 83 E HA 0.310 4.660 4.350 0.000 0.000 0.266 83 E C -0.465 176.192 176.600 0.095 0.000 1.015 83 E CA -0.202 56.289 56.400 0.151 0.000 0.906 83 E CB 0.399 30.176 29.700 0.128 0.000 0.979 83 E HN 0.120 nan 8.360 nan 0.000 0.443 84 A N 4.237 127.097 122.820 0.065 0.000 2.410 84 A HA 0.376 4.696 4.320 0.000 0.000 0.300 84 A C -1.492 175.998 177.584 -0.157 0.000 1.077 84 A CA -0.824 51.137 52.037 -0.126 0.000 0.610 84 A CB 0.567 19.352 19.000 -0.358 0.000 1.371 84 A HN 0.552 nan 8.150 nan 0.000 0.510 85 I N 0.735 121.147 120.570 -0.264 0.000 2.354 85 I HA 0.425 4.596 4.170 0.000 0.000 0.292 85 I C -1.375 174.536 176.117 -0.342 0.000 0.989 85 I CA -0.308 60.860 61.300 -0.220 0.000 1.188 85 I CB 1.168 39.067 38.000 -0.168 0.000 1.342 85 I HN 0.560 nan 8.210 nan 0.000 0.457 86 Y N 5.790 126.061 120.300 -0.049 0.000 2.331 86 Y HA 0.451 5.001 4.550 0.000 0.000 0.338 86 Y C -0.395 175.548 175.900 0.072 0.000 0.976 86 Y CA -0.469 57.719 58.100 0.148 0.000 1.137 86 Y CB 1.120 39.746 38.460 0.276 0.000 1.172 86 Y HN 0.324 nan 8.280 nan 0.000 0.478 87 F N 2.348 122.542 119.950 0.407 0.000 2.421 87 F HA 0.503 5.030 4.527 0.001 0.000 0.337 87 F C 0.233 176.136 175.800 0.172 0.000 1.105 87 F CA -0.764 57.420 58.000 0.307 0.000 1.049 87 F CB 1.052 40.245 39.000 0.322 0.000 1.139 87 F HN 0.436 nan 8.300 nan 0.000 0.479 88 c N 3.070 121.726 118.600 0.094 0.000 2.391 88 c HA 0.950 5.521 4.570 0.000 0.000 0.339 88 c C -0.509 173.486 174.090 -0.158 0.000 1.205 88 c CA -0.281 55.773 56.329 -0.458 0.000 1.937 88 c CB -0.016 42.010 42.510 -0.808 0.000 2.341 88 c HN 0.951 nan 8.230 nan 0.000 0.516 89 A N 5.641 128.272 122.820 -0.314 0.000 2.427 89 A HA 0.779 5.099 4.320 0.000 0.000 0.298 89 A C -1.461 176.135 177.584 0.019 0.000 1.036 89 A CA -0.438 51.395 52.037 -0.340 0.000 0.701 89 A CB 0.806 19.247 19.000 -0.931 0.000 1.250 89 A HN 0.919 nan 8.150 nan 0.000 0.412 90 L N 2.217 123.546 121.223 0.176 0.000 2.365 90 L HA 0.517 4.858 4.340 0.000 0.000 0.273 90 L C -0.522 176.363 176.870 0.023 0.000 1.000 90 L CA -0.567 54.332 54.840 0.099 0.000 0.819 90 L CB 1.976 43.932 42.059 -0.171 0.000 1.284 90 L HN 0.853 nan 8.230 nan 0.000 0.418 91 W N 3.411 124.368 121.300 -0.572 0.000 2.361 91 W HA 0.348 5.008 4.660 -0.000 0.000 0.309 91 W C -1.658 174.391 176.519 -0.783 0.000 1.122 91 W CA -0.469 56.319 57.345 -0.928 0.000 1.208 91 W CB 1.151 29.854 29.460 -1.262 0.000 1.246 91 W HN 0.441 nan 8.180 nan 0.000 0.490 92 Y N 5.745 125.397 120.300 -1.081 0.000 2.915 92 Y HA 0.126 4.676 4.550 0.000 0.000 0.350 92 Y C 1.154 176.413 175.900 -1.067 0.000 1.061 92 Y CA -0.112 57.463 58.100 -0.875 0.000 1.179 92 Y CB 0.532 38.570 38.460 -0.704 0.000 1.180 92 Y HN 0.630 nan 8.280 nan 0.000 0.605 93 S N 0.445 115.581 115.700 -0.940 0.000 1.619 93 S HA -0.366 4.104 4.470 0.000 0.000 0.235 93 S C 0.996 175.176 174.600 -0.700 0.000 0.805 93 S CA 2.356 60.224 58.200 -0.553 0.000 1.403 93 S CB -0.883 62.171 63.200 -0.243 0.000 1.782 93 S HN 0.843 nan 8.310 nan 0.000 0.524 94 N N 1.905 120.024 118.700 -0.970 0.000 2.116 94 N HA 0.212 4.952 4.740 0.000 0.000 0.230 94 N C -0.221 174.839 175.510 -0.750 0.000 1.326 94 N CA 0.290 52.951 53.050 -0.649 0.000 0.867 94 N CB 0.247 38.643 38.487 -0.153 0.000 1.174 94 N HN 0.916 nan 8.380 nan 0.000 0.506 95 H N -3.153 115.063 119.070 -1.423 0.000 3.003 95 H HA 0.336 4.892 4.556 0.000 0.000 0.327 95 H C -1.832 173.257 175.328 -0.398 0.000 1.353 95 H CA -0.923 54.765 56.048 -0.600 0.000 1.142 95 H CB 0.145 29.777 29.762 -0.216 0.000 1.864 95 H HN 0.018 nan 8.280 nan 0.000 0.529 96 W N 1.081 122.474 121.300 0.155 0.000 2.512 96 W HA 0.574 5.234 4.660 -0.000 0.000 0.335 96 W C -0.629 175.953 176.519 0.105 0.000 1.088 96 W CA -0.795 56.609 57.345 0.099 0.000 1.236 96 W CB 2.169 31.646 29.460 0.029 0.000 1.307 96 W HN 0.333 nan 8.180 nan 0.000 0.567 97 V N 3.624 123.751 119.914 0.355 0.000 2.577 97 V HA 0.395 4.515 4.120 0.000 0.000 0.303 97 V C -0.643 175.549 176.094 0.163 0.000 1.042 97 V CA -1.114 61.366 62.300 0.300 0.000 0.872 97 V CB 1.057 33.058 31.823 0.296 0.000 0.998 97 V HN 0.295 nan 8.190 nan 0.000 0.423 98 F N 1.982 122.044 119.950 0.187 0.000 2.377 98 F HA 0.719 5.246 4.527 -0.000 0.000 0.328 98 F C 1.165 177.060 175.800 0.159 0.000 1.094 98 F CA 0.061 58.147 58.000 0.144 0.000 1.093 98 F CB 1.343 40.396 39.000 0.088 0.000 1.214 98 F HN 0.586 nan 8.300 nan 0.000 0.518 99 G N 0.134 109.156 108.800 0.369 0.000 2.528 99 G HA2 0.394 4.354 3.960 0.000 0.000 0.289 99 G HA3 0.394 4.354 3.960 0.000 0.000 0.289 99 G C 0.921 176.020 174.900 0.331 0.000 1.192 99 G CA -0.388 44.867 45.100 0.258 0.000 0.921 99 G HN 0.918 nan 8.290 nan 0.000 0.512 100 G N -1.198 107.734 108.800 0.220 0.000 2.708 100 G HA2 0.444 4.404 3.960 0.000 0.000 0.210 100 G HA3 0.444 4.404 3.960 0.000 0.000 0.210 100 G C 1.051 176.014 174.900 0.105 0.000 1.141 100 G CA 0.997 46.221 45.100 0.207 0.000 0.788 100 G HN 1.962 nan 8.290 nan 0.000 0.531 101 G N -1.753 107.024 108.800 -0.037 0.000 2.716 101 G HA2 0.079 4.040 3.960 0.000 0.000 0.686 101 G HA3 0.079 4.040 3.960 0.000 0.000 0.686 101 G C -0.488 174.279 174.900 -0.223 0.000 1.337 101 G CA -0.317 44.467 45.100 -0.527 0.000 0.829 101 G HN 0.643 nan 8.290 nan 0.000 0.599 102 T N 1.837 116.301 114.554 -0.150 0.000 2.840 102 T HA 0.505 4.855 4.350 0.000 0.000 0.287 102 T C 0.287 174.995 174.700 0.014 0.000 0.991 102 T CA -0.572 61.530 62.100 0.004 0.000 0.964 102 T CB 1.552 70.497 68.868 0.128 0.000 0.954 102 T HN 0.732 nan 8.240 nan 0.000 0.438 103 K N 3.914 124.312 120.400 -0.003 0.000 2.285 103 K HA 0.422 4.743 4.320 0.000 0.000 0.286 103 K C -0.705 175.927 176.600 0.054 0.000 1.072 103 K CA -0.686 55.607 56.287 0.009 0.000 0.913 103 K CB 0.334 32.823 32.500 -0.017 0.000 1.067 103 K HN 0.402 nan 8.250 nan 0.000 0.479 104 L N 4.433 125.731 121.223 0.126 0.000 2.272 104 L HA 0.356 4.696 4.340 0.000 0.000 0.289 104 L C -1.012 175.917 176.870 0.100 0.000 1.032 104 L CA 0.226 55.146 54.840 0.134 0.000 0.810 104 L CB 1.658 43.870 42.059 0.254 0.000 1.205 104 L HN 0.583 nan 8.230 nan 0.000 0.422 105 T N 4.416 118.996 114.554 0.043 0.000 2.794 105 T HA 0.485 4.836 4.350 0.000 0.000 0.280 105 T C -0.398 174.335 174.700 0.056 0.000 0.987 105 T CA -0.428 61.697 62.100 0.043 0.000 0.993 105 T CB 1.527 70.367 68.868 -0.048 0.000 0.939 105 T HN 0.336 nan 8.240 nan 0.000 0.449 106 V N 4.937 124.910 119.914 0.099 0.000 2.275 106 V HA 0.191 4.311 4.120 0.000 0.000 0.272 106 V C -0.157 176.020 176.094 0.138 0.000 1.028 106 V CA -0.891 61.463 62.300 0.090 0.000 0.810 106 V CB 0.421 32.294 31.823 0.083 0.000 1.043 106 V HN 0.705 nan 8.190 nan 0.000 0.453 107 L N 4.535 125.841 121.223 0.140 0.000 2.771 107 L HA 0.062 4.402 4.340 0.000 0.000 0.278 107 L C 1.414 178.394 176.870 0.183 0.000 1.175 107 L CA 1.230 56.206 54.840 0.227 0.000 0.973 107 L CB -0.112 42.043 42.059 0.159 0.000 1.286 107 L HN 0.682 nan 8.230 nan 0.000 0.481 108 G N 3.281 112.201 108.800 0.200 0.000 3.441 108 G HA2 0.330 4.290 3.960 0.000 0.000 0.263 108 G HA3 0.330 4.290 3.960 0.000 0.000 0.263 108 G C 0.091 174.970 174.900 -0.034 0.000 1.014 108 G CA 0.110 45.245 45.100 0.058 0.000 0.833 108 G HN 0.628 nan 8.290 nan 0.000 0.514 109 Q N -0.800 118.971 119.800 -0.049 0.000 2.633 109 Q HA 0.490 4.830 4.340 0.000 0.000 0.289 109 Q C -3.282 172.728 176.000 0.017 0.000 0.940 109 Q CA -1.839 53.887 55.803 -0.128 0.000 0.785 109 Q CB 0.797 29.327 28.738 -0.347 0.000 1.467 109 Q HN -0.110 nan 8.270 nan 0.000 0.401 110 P HA 0.078 nan 4.420 nan 0.000 0.269 110 P C -0.900 176.543 177.300 0.238 0.000 1.215 110 P CA -0.328 62.840 63.100 0.112 0.000 0.780 110 P CB 0.467 32.203 31.700 0.061 0.000 0.898 111 K N 0.828 121.385 120.400 0.261 0.000 2.380 111 K HA 0.302 4.622 4.320 0.000 0.000 0.267 111 K C 0.247 177.014 176.600 0.278 0.000 0.990 111 K CA 0.397 56.878 56.287 0.324 0.000 0.946 111 K CB 0.106 32.725 32.500 0.197 0.000 0.937 111 K HN 0.300 nan 8.250 nan 0.000 0.491 112 S N 0.432 116.331 115.700 0.332 0.000 2.619 112 S HA 0.292 4.762 4.470 0.000 0.000 0.280 112 S C -0.934 173.757 174.600 0.152 0.000 1.150 112 S CA -0.545 57.782 58.200 0.213 0.000 0.978 112 S CB 0.911 64.223 63.200 0.186 0.000 1.041 112 S HN 0.458 nan 8.310 nan 0.000 0.485 113 S N 4.929 120.695 115.700 0.110 0.000 2.592 113 S HA 0.479 4.949 4.470 0.000 0.000 0.271 113 S C -2.422 172.178 174.600 -0.000 0.000 1.326 113 S CA -0.855 57.373 58.200 0.047 0.000 1.024 113 S CB 0.679 63.924 63.200 0.076 0.000 0.921 113 S HN 0.635 nan 8.310 nan 0.000 0.527 114 P HA 0.156 nan 4.420 nan 0.000 0.276 114 P C -1.036 176.274 177.300 0.017 0.000 1.235 114 P CA -0.276 62.832 63.100 0.014 0.000 0.772 114 P CB 0.523 32.126 31.700 -0.161 0.000 0.871 115 S N 2.107 117.839 115.700 0.053 0.000 2.439 115 S HA 0.283 4.753 4.470 0.000 0.000 0.282 115 S C 0.272 174.876 174.600 0.005 0.000 1.170 115 S CA -0.508 57.704 58.200 0.021 0.000 1.054 115 S CB 0.204 63.421 63.200 0.028 0.000 0.956 115 S HN 0.200 nan 8.310 nan 0.000 0.490 116 V N 4.716 124.608 119.914 -0.037 0.000 2.435 116 V HA 0.485 4.606 4.120 0.000 0.000 0.290 116 V C -0.433 175.594 176.094 -0.113 0.000 1.030 116 V CA -0.932 61.323 62.300 -0.075 0.000 0.881 116 V CB 1.431 33.193 31.823 -0.103 0.000 0.983 116 V HN 0.827 nan 8.190 nan 0.000 0.445 117 N N 3.548 122.155 118.700 -0.154 0.000 2.371 117 N HA 0.627 5.367 4.740 0.000 0.000 0.291 117 N C -1.369 173.910 175.510 -0.384 0.000 1.053 117 N CA -0.519 52.352 53.050 -0.298 0.000 0.870 117 N CB 2.287 40.571 38.487 -0.339 0.000 1.503 117 N HN 0.583 nan 8.380 nan 0.000 0.485 118 L N 2.365 123.343 121.223 -0.408 0.000 2.307 118 L HA 0.677 5.017 4.340 0.000 0.000 0.284 118 L C -1.680 174.977 176.870 -0.354 0.000 1.023 118 L CA -0.455 54.227 54.840 -0.264 0.000 0.810 118 L CB 0.291 42.273 42.059 -0.130 0.000 1.231 118 L HN 0.430 nan 8.230 nan 0.000 0.423 119 F N 6.047 126.042 119.950 0.075 0.000 2.469 119 F HA 0.659 5.187 4.527 0.000 0.000 0.332 119 F C -1.968 173.856 175.800 0.041 0.000 1.103 119 F CA -1.872 56.161 58.000 0.055 0.000 0.979 119 F CB 1.447 40.469 39.000 0.037 0.000 1.137 119 F HN 0.427 nan 8.300 nan 0.000 0.463 120 P HA 0.294 nan 4.420 nan 0.000 0.278 120 P C -2.786 174.424 177.300 -0.151 0.000 1.258 120 P CA -1.860 61.263 63.100 0.038 0.000 0.811 120 P CB 0.464 32.255 31.700 0.151 0.000 1.063 121 P HA 0.072 nan 4.420 nan 0.000 0.271 121 P C 0.216 177.318 177.300 -0.330 0.000 1.216 121 P CA 0.101 62.899 63.100 -0.503 0.000 0.776 121 P CB 0.179 31.323 31.700 -0.927 0.000 0.881 122 S N 0.728 116.305 115.700 -0.205 0.000 2.592 122 S HA 0.119 4.589 4.470 0.000 0.000 0.271 122 S C 1.491 176.022 174.600 -0.114 0.000 1.326 122 S CA 0.198 58.325 58.200 -0.122 0.000 1.024 122 S CB 0.530 63.674 63.200 -0.094 0.000 0.921 122 S HN 0.478 nan 8.310 nan 0.000 0.527 123 S N 1.436 117.102 115.700 -0.056 0.000 2.382 123 S HA -0.181 4.289 4.470 0.000 0.000 0.228 123 S C 1.357 175.933 174.600 -0.039 0.000 1.027 123 S CA 1.262 59.444 58.200 -0.030 0.000 0.991 123 S CB -0.854 62.348 63.200 0.002 0.000 0.823 123 S HN 0.810 nan 8.310 nan 0.000 0.469 124 E N 1.608 121.781 120.200 -0.045 0.000 2.038 124 E HA -0.143 4.207 4.350 0.000 0.000 0.195 124 E C 2.146 178.712 176.600 -0.055 0.000 1.000 124 E CA 1.579 57.954 56.400 -0.043 0.000 0.803 124 E CB -0.346 29.328 29.700 -0.044 0.000 0.750 124 E HN 0.782 nan 8.360 nan 0.000 0.448 125 E N 0.411 120.563 120.200 -0.080 0.000 2.110 125 E HA -0.176 4.175 4.350 0.000 0.000 0.193 125 E C 1.964 178.509 176.600 -0.092 0.000 0.988 125 E CA 0.648 56.993 56.400 -0.092 0.000 0.804 125 E CB -0.058 29.569 29.700 -0.121 0.000 0.745 125 E HN 0.240 nan 8.360 nan 0.000 0.458 126 L N 0.527 121.688 121.223 -0.102 0.000 2.187 126 L HA -0.186 4.154 4.340 0.000 0.000 0.213 126 L C 2.427 179.279 176.870 -0.030 0.000 1.100 126 L CA 1.170 55.965 54.840 -0.076 0.000 0.765 126 L CB -0.269 41.753 42.059 -0.061 0.000 0.904 126 L HN 0.056 nan 8.230 nan 0.000 0.437 127 K N -0.329 120.054 120.400 -0.028 0.000 2.209 127 K HA -0.141 4.179 4.320 0.000 0.000 0.204 127 K C 1.862 178.452 176.600 -0.016 0.000 1.048 127 K CA 1.754 58.032 56.287 -0.014 0.000 0.940 127 K CB -0.243 32.248 32.500 -0.015 0.000 0.729 127 K HN 0.438 nan 8.250 nan 0.000 0.451 128 T N -1.445 113.092 114.554 -0.028 0.000 3.148 128 T HA 0.089 4.440 4.350 0.000 0.000 0.253 128 T C 0.168 174.855 174.700 -0.022 0.000 1.134 128 T CA -0.117 61.966 62.100 -0.027 0.000 1.051 128 T CB -0.292 68.553 68.868 -0.039 0.000 0.959 128 T HN 0.157 nan 8.240 nan 0.000 0.525 129 K N 0.220 120.611 120.400 -0.015 0.000 3.129 129 K HA -0.117 4.203 4.320 0.000 0.000 0.273 129 K C -0.595 176.000 176.600 -0.009 0.000 1.123 129 K CA 0.524 56.810 56.287 -0.001 0.000 0.800 129 K CB -1.017 31.487 32.500 0.006 0.000 1.238 129 K HN 0.344 nan 8.250 nan 0.000 0.492 130 K N -0.196 120.183 120.400 -0.034 0.000 2.477 130 K HA 0.772 5.092 4.320 0.000 0.000 0.255 130 K C -0.993 175.546 176.600 -0.101 0.000 0.952 130 K CA -0.554 55.701 56.287 -0.053 0.000 0.826 130 K CB 2.373 34.835 32.500 -0.062 0.000 1.331 130 K HN 0.154 nan 8.250 nan 0.000 0.437 131 A N 1.054 123.802 122.820 -0.121 0.000 2.427 131 A HA 0.676 4.996 4.320 0.000 0.000 0.298 131 A C -1.066 176.391 177.584 -0.212 0.000 1.036 131 A CA -0.534 51.365 52.037 -0.230 0.000 0.701 131 A CB 1.325 20.145 19.000 -0.300 0.000 1.250 131 A HN 0.463 nan 8.150 nan 0.000 0.412 132 T N 2.660 117.077 114.554 -0.229 0.000 2.841 132 T HA 0.554 4.904 4.350 0.000 0.000 0.285 132 T C -0.774 173.853 174.700 -0.122 0.000 0.991 132 T CA -0.191 61.822 62.100 -0.145 0.000 0.966 132 T CB 0.763 69.583 68.868 -0.081 0.000 0.962 132 T HN 0.418 nan 8.240 nan 0.000 0.438 133 L N 3.378 124.548 121.223 -0.088 0.000 2.295 133 L HA 0.595 4.935 4.340 0.000 0.000 0.285 133 L C -0.302 176.715 176.870 0.246 0.000 1.035 133 L CA -0.610 54.262 54.840 0.053 0.000 0.806 133 L CB 1.531 43.643 42.059 0.088 0.000 1.214 133 L HN 0.381 nan 8.230 nan 0.000 0.426 134 V N 2.163 122.266 119.914 0.315 0.000 2.370 134 V HA 0.294 4.414 4.120 0.000 0.000 0.283 134 V C -0.427 175.846 176.094 0.298 0.000 1.023 134 V CA -0.603 61.874 62.300 0.293 0.000 0.857 134 V CB 1.598 33.600 31.823 0.299 0.000 0.985 134 V HN 0.877 nan 8.190 nan 0.000 0.443 135 c N 6.051 124.760 118.600 0.181 0.000 2.264 135 c HA 0.676 5.247 4.570 0.000 0.000 0.322 135 c C 0.807 174.896 174.090 -0.002 0.000 1.210 135 c CA -0.374 55.980 56.329 0.042 0.000 1.539 135 c CB -0.247 42.216 42.510 -0.078 0.000 2.167 135 c HN 1.017 nan 8.230 nan 0.000 0.463 136 T N 4.134 118.707 114.554 0.031 0.000 2.845 136 T HA 0.695 5.045 4.350 0.000 0.000 0.288 136 T C -0.568 174.150 174.700 0.031 0.000 0.980 136 T CA -0.429 61.706 62.100 0.058 0.000 1.071 136 T CB 0.753 69.711 68.868 0.150 0.000 0.941 136 T HN 0.577 nan 8.240 nan 0.000 0.487 137 I N 3.492 124.109 120.570 0.079 0.000 2.439 137 I HA 0.428 4.599 4.170 0.000 0.000 0.283 137 I C 0.398 176.674 176.117 0.263 0.000 1.023 137 I CA -0.688 60.686 61.300 0.123 0.000 1.100 137 I CB 1.949 39.995 38.000 0.076 0.000 1.238 137 I HN 0.969 nan 8.210 nan 0.000 0.445 138 T N 0.416 115.098 114.554 0.213 0.000 2.907 138 T HA 0.469 4.819 4.350 0.000 0.000 0.290 138 T C -0.039 174.757 174.700 0.159 0.000 1.066 138 T CA -0.659 61.540 62.100 0.164 0.000 1.012 138 T CB 1.909 70.822 68.868 0.074 0.000 1.184 138 T HN 0.634 nan 8.240 nan 0.000 0.522 139 E N 0.308 120.523 120.200 0.024 0.000 2.297 139 E HA -0.177 4.173 4.350 0.000 0.000 0.228 139 E C -0.984 175.668 176.600 0.086 0.000 1.213 139 E CA 0.411 56.818 56.400 0.012 0.000 0.712 139 E CB -1.868 27.847 29.700 0.025 0.000 1.202 139 E HN 0.627 nan 8.360 nan 0.000 0.376 140 F N -0.914 119.045 119.950 0.016 0.000 2.508 140 F HA 0.737 5.264 4.527 0.000 0.000 0.325 140 F C -0.609 175.260 175.800 0.116 0.000 1.090 140 F CA -1.394 56.541 58.000 -0.108 0.000 0.945 140 F CB 1.215 39.984 39.000 -0.385 0.000 1.156 140 F HN -0.039 nan 8.300 nan 0.000 0.463 141 Y N 4.315 124.710 120.300 0.158 0.000 2.442 141 Y HA 0.512 5.062 4.550 0.000 0.000 0.330 141 Y C -2.906 173.226 175.900 0.386 0.000 1.100 141 Y CA -2.575 55.678 58.100 0.254 0.000 1.034 141 Y CB 2.503 41.065 38.460 0.169 0.000 1.285 141 Y HN 0.541 nan 8.280 nan 0.000 0.440 142 P HA 0.117 nan 4.420 nan 0.000 0.271 142 P C 0.097 177.344 177.300 -0.089 0.000 1.233 142 P CA 0.039 62.745 63.100 -0.658 0.000 0.789 142 P CB 0.821 32.188 31.700 -0.555 0.000 0.951 143 G N 0.059 108.548 108.800 -0.518 0.000 3.102 143 G HA2 0.406 4.366 3.960 0.000 0.000 0.264 143 G HA3 0.406 4.366 3.960 0.000 0.000 0.264 143 G C -0.033 174.737 174.900 -0.218 0.000 0.788 143 G CA -0.010 44.579 45.100 -0.851 0.000 2.029 143 G HN 0.709 nan 8.290 nan 0.000 0.608 144 A N 0.466 123.356 122.820 0.115 0.000 2.437 144 A HA 0.779 5.099 4.320 0.000 0.000 0.293 144 A C -0.592 177.006 177.584 0.023 0.000 1.038 144 A CA -0.360 51.698 52.037 0.036 0.000 0.708 144 A CB 1.602 20.575 19.000 -0.045 0.000 1.251 144 A HN 1.461 nan 8.150 nan 0.000 0.409 145 V N -0.634 119.229 119.914 -0.085 0.000 3.216 145 V HA 0.867 4.987 4.120 0.000 0.000 0.302 145 V C -1.335 174.697 176.094 -0.104 0.000 1.286 145 V CA -1.300 60.897 62.300 -0.173 0.000 1.048 145 V CB 2.128 33.666 31.823 -0.475 0.000 1.081 145 V HN 0.860 nan 8.190 nan 0.000 0.442 146 R N 0.897 121.341 120.500 -0.094 0.000 2.561 146 R HA 0.822 5.162 4.340 0.000 0.000 0.297 146 R C -1.362 174.909 176.300 -0.049 0.000 0.969 146 R CA -0.676 55.397 56.100 -0.046 0.000 0.879 146 R CB 1.985 32.265 30.300 -0.033 0.000 1.178 146 R HN 0.709 nan 8.270 nan 0.000 0.445 147 V N 3.051 122.961 119.914 -0.007 0.000 2.513 147 V HA 0.442 4.562 4.120 0.000 0.000 0.299 147 V C -0.256 175.878 176.094 0.066 0.000 1.035 147 V CA -0.603 61.693 62.300 -0.006 0.000 0.889 147 V CB 2.105 33.936 31.823 0.014 0.000 0.988 147 V HN 0.635 nan 8.190 nan 0.000 0.440 148 D N 2.141 122.564 120.400 0.038 0.000 2.645 148 D HA 0.461 5.101 4.640 0.000 0.000 0.228 148 D C -1.358 174.956 176.300 0.024 0.000 1.148 148 D CA -0.215 53.872 54.000 0.147 0.000 0.860 148 D CB 2.578 43.503 40.800 0.210 0.000 1.548 148 D HN 0.422 nan 8.370 nan 0.000 0.460 149 W N 0.729 122.049 121.300 0.033 0.000 2.781 149 W HA 0.453 5.114 4.660 0.000 0.000 0.345 149 W C 0.051 176.535 176.519 -0.058 0.000 1.085 149 W CA -0.579 56.752 57.345 -0.024 0.000 1.198 149 W CB 1.840 31.318 29.460 0.030 0.000 1.423 149 W HN -0.099 nan 8.180 nan 0.000 0.532 150 K N 1.513 122.000 120.400 0.145 0.000 2.469 150 K HA 0.835 5.155 4.320 0.000 0.000 0.254 150 K C -1.273 175.330 176.600 0.005 0.000 0.939 150 K CA -1.165 55.138 56.287 0.026 0.000 0.812 150 K CB 2.347 34.782 32.500 -0.109 0.000 1.301 150 K HN 0.413 nan 8.250 nan 0.000 0.433 151 A N 2.116 124.873 122.820 -0.105 0.000 2.332 151 A HA 0.441 4.761 4.320 0.000 0.000 0.300 151 A C -0.717 176.716 177.584 -0.251 0.000 1.153 151 A CA -0.424 51.413 52.037 -0.333 0.000 0.764 151 A CB 0.343 19.084 19.000 -0.431 0.000 1.174 151 A HN 0.862 nan 8.150 nan 0.000 0.467 152 D N 1.756 122.001 120.400 -0.257 0.000 2.837 152 D HA -0.204 4.436 4.640 0.000 0.000 0.230 152 D C 1.156 177.410 176.300 -0.076 0.000 1.152 152 D CA 2.846 56.766 54.000 -0.134 0.000 0.736 152 D CB -1.251 39.509 40.800 -0.065 0.000 1.084 152 D HN 2.029 nan 8.370 nan 0.000 0.429 153 G N -1.936 106.820 108.800 -0.074 0.000 2.176 153 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 153 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 153 G C 0.432 175.323 174.900 -0.016 0.000 0.979 153 G CA 0.537 45.617 45.100 -0.034 0.000 0.641 153 G HN 0.531 nan 8.290 nan 0.000 0.530 154 T N 2.307 116.845 114.554 -0.027 0.000 2.855 154 T HA 0.595 4.945 4.350 0.000 0.000 0.281 154 T C -2.533 172.170 174.700 0.005 0.000 1.007 154 T CA -1.034 61.062 62.100 -0.006 0.000 1.009 154 T CB 2.569 71.430 68.868 -0.011 0.000 0.983 154 T HN 0.014 nan 8.240 nan 0.000 0.455 155 P HA 0.254 nan 4.420 nan 0.000 0.271 155 P C -0.870 176.464 177.300 0.056 0.000 1.218 155 P CA -0.545 62.592 63.100 0.062 0.000 0.780 155 P CB 0.546 32.288 31.700 0.069 0.000 0.901 156 V N 1.435 121.403 119.914 0.089 0.000 2.513 156 V HA 0.505 4.625 4.120 0.000 0.000 0.299 156 V C 0.704 176.843 176.094 0.075 0.000 1.035 156 V CA 0.222 62.562 62.300 0.068 0.000 0.889 156 V CB 1.464 33.328 31.823 0.070 0.000 0.988 156 V HN 0.730 nan 8.190 nan 0.000 0.440 157 T N 1.896 116.478 114.554 0.047 0.000 2.985 157 T HA 0.286 4.637 4.350 0.000 0.000 0.254 157 T C 0.409 175.128 174.700 0.032 0.000 1.021 157 T CA 0.553 62.681 62.100 0.047 0.000 0.957 157 T CB -0.160 68.732 68.868 0.039 0.000 1.047 157 T HN 1.048 nan 8.240 nan 0.000 0.511 158 Q N -0.599 119.209 119.800 0.014 0.000 2.456 158 Q HA 0.624 4.964 4.340 0.000 0.000 0.283 158 Q C 0.546 176.528 176.000 -0.030 0.000 1.084 158 Q CA -0.763 55.040 55.803 0.000 0.000 0.801 158 Q CB 1.547 30.287 28.738 0.004 0.000 1.434 158 Q HN 0.270 nan 8.270 nan 0.000 0.419 159 G N 1.124 109.900 108.800 -0.040 0.000 2.175 159 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 159 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 159 G C -0.688 174.132 174.900 -0.134 0.000 0.982 159 G CA 0.231 45.285 45.100 -0.078 0.000 0.641 159 G HN 0.958 nan 8.290 nan 0.000 0.527 160 D N 0.052 120.384 120.400 -0.112 0.000 2.181 160 D HA 0.706 5.346 4.640 0.000 0.000 0.248 160 D C -0.129 176.180 176.300 0.014 0.000 1.020 160 D CA -0.899 53.022 54.000 -0.132 0.000 0.891 160 D CB 1.976 42.698 40.800 -0.130 0.000 1.187 160 D HN 0.232 nan 8.370 nan 0.000 0.443 161 E N -0.184 120.071 120.200 0.091 0.000 2.287 161 E HA 0.449 4.799 4.350 0.000 0.000 0.274 161 E C -1.674 175.064 176.600 0.230 0.000 0.896 161 E CA -0.536 55.958 56.400 0.157 0.000 0.788 161 E CB 1.664 31.456 29.700 0.153 0.000 1.244 161 E HN 0.358 nan 8.360 nan 0.000 0.408 162 T N 3.053 117.721 114.554 0.190 0.000 2.841 162 T HA 0.510 4.861 4.350 0.000 0.000 0.283 162 T C -0.388 174.407 174.700 0.159 0.000 1.000 162 T CA -0.732 61.473 62.100 0.174 0.000 0.977 162 T CB 1.271 70.231 68.868 0.153 0.000 0.979 162 T HN 0.570 nan 8.240 nan 0.000 0.446 163 T N 1.093 115.742 114.554 0.157 0.000 2.868 163 T HA 0.421 4.771 4.350 0.000 0.000 0.292 163 T C 0.142 174.931 174.700 0.149 0.000 1.028 163 T CA -0.848 61.346 62.100 0.157 0.000 1.059 163 T CB 0.742 69.707 68.868 0.162 0.000 0.991 163 T HN 0.409 nan 8.240 nan 0.000 0.531 164 Q N 1.722 121.610 119.800 0.146 0.000 2.314 164 Q HA 0.351 4.691 4.340 0.000 0.000 0.258 164 Q C -2.459 173.648 176.000 0.180 0.000 0.954 164 Q CA -1.691 54.202 55.803 0.149 0.000 0.890 164 Q CB 0.193 29.015 28.738 0.141 0.000 1.210 164 Q HN 0.464 nan 8.270 nan 0.000 0.410 165 P HA 0.014 nan 4.420 nan 0.000 0.264 165 P C -1.417 176.068 177.300 0.309 0.000 1.183 165 P CA 0.214 63.497 63.100 0.304 0.000 0.763 165 P CB 0.665 32.551 31.700 0.311 0.000 0.807 166 S N 1.479 117.339 115.700 0.266 0.000 2.568 166 S HA 0.635 5.105 4.470 0.000 0.000 0.293 166 S C -0.410 174.145 174.600 -0.075 0.000 1.089 166 S CA -0.974 57.301 58.200 0.126 0.000 0.945 166 S CB 1.922 65.154 63.200 0.053 0.000 1.077 166 S HN 0.146 nan 8.310 nan 0.000 0.485 167 K N 0.602 120.808 120.400 -0.322 0.000 2.118 167 K HA 0.353 4.673 4.320 0.000 0.000 0.240 167 K C 1.093 177.497 176.600 -0.327 0.000 1.035 167 K CA 0.138 56.059 56.287 -0.608 0.000 0.899 167 K CB -0.068 32.106 32.500 -0.543 0.000 1.085 167 K HN 0.840 nan 8.250 nan 0.000 0.498 168 N N 0.833 119.464 118.700 -0.116 0.000 2.596 168 N HA -0.464 4.276 4.740 0.000 0.000 0.235 168 N C -0.502 174.912 175.510 -0.160 0.000 1.174 168 N CA 1.108 54.087 53.050 -0.119 0.000 0.975 168 N CB -0.284 38.139 38.487 -0.105 0.000 1.200 168 N HN 0.639 nan 8.380 nan 0.000 0.603 169 N N -1.467 117.115 118.700 -0.197 0.000 2.965 169 N HA -0.136 4.604 4.740 0.000 0.000 0.232 169 N C -0.517 174.826 175.510 -0.279 0.000 0.913 169 N CA 1.495 54.395 53.050 -0.249 0.000 0.981 169 N CB -0.691 37.676 38.487 -0.199 0.000 1.077 169 N HN 0.514 nan 8.380 nan 0.000 0.589 170 K N -0.545 119.725 120.400 -0.217 0.000 2.318 170 K HA 0.382 4.702 4.320 0.000 0.000 0.243 170 K C -0.151 176.295 176.600 -0.256 0.000 1.047 170 K CA -0.107 56.133 56.287 -0.078 0.000 0.937 170 K CB 0.364 32.830 32.500 -0.057 0.000 1.225 170 K HN -0.035 nan 8.250 nan 0.000 0.506 171 Y N -0.010 119.988 120.300 -0.503 0.000 2.587 171 Y HA 0.415 4.965 4.550 0.000 0.000 0.337 171 Y C 0.256 175.574 175.900 -0.969 0.000 1.065 171 Y CA -1.047 56.599 58.100 -0.758 0.000 1.126 171 Y CB 1.614 39.531 38.460 -0.906 0.000 1.279 171 Y HN 0.472 nan 8.280 nan 0.000 0.489 172 M N 1.196 120.615 119.600 -0.302 0.000 2.658 172 M HA 1.037 5.517 4.480 0.000 0.000 0.295 172 M C -1.582 174.853 176.300 0.225 0.000 1.248 172 M CA -0.777 54.520 55.300 -0.004 0.000 0.843 172 M CB 2.963 35.570 32.600 0.012 0.000 1.749 172 M HN 0.693 nan 8.290 nan 0.000 0.464 173 A N 0.747 123.750 122.820 0.304 0.000 2.540 173 A HA 0.861 5.181 4.320 0.000 0.000 0.291 173 A C -1.384 176.287 177.584 0.146 0.000 1.083 173 A CA -0.120 52.069 52.037 0.254 0.000 0.650 173 A CB 1.206 20.413 19.000 0.345 0.000 1.292 173 A HN 1.440 nan 8.150 nan 0.000 0.435 174 S N -0.530 115.219 115.700 0.082 0.000 2.550 174 S HA 0.855 5.325 4.470 0.000 0.000 0.270 174 S C -0.743 173.806 174.600 -0.085 0.000 1.145 174 S CA -0.039 58.138 58.200 -0.039 0.000 0.852 174 S CB 1.511 64.648 63.200 -0.105 0.000 1.119 174 S HN 2.045 nan 8.310 nan 0.000 0.465 175 S N 0.604 116.211 115.700 -0.155 0.000 2.549 175 S HA 0.793 5.263 4.470 0.000 0.000 0.280 175 S C -2.104 172.456 174.600 -0.067 0.000 1.109 175 S CA -0.531 57.690 58.200 0.035 0.000 0.905 175 S CB 0.810 64.207 63.200 0.329 0.000 1.081 175 S HN 0.638 nan 8.310 nan 0.000 0.477 176 Y N 2.225 122.659 120.300 0.223 0.000 2.425 176 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 176 Y C -0.540 175.138 175.900 -0.370 0.000 0.969 176 Y CA -0.966 57.142 58.100 0.013 0.000 1.052 176 Y CB 1.714 40.165 38.460 -0.016 0.000 1.215 176 Y HN 0.525 nan 8.280 nan 0.000 0.451 177 L N 3.110 124.028 121.223 -0.508 0.000 2.294 177 L HA 0.585 4.925 4.340 0.000 0.000 0.283 177 L C -0.552 176.113 176.870 -0.343 0.000 1.015 177 L CA -0.213 54.154 54.840 -0.788 0.000 0.831 177 L CB 1.109 42.317 42.059 -1.418 0.000 1.217 177 L HN 0.616 nan 8.230 nan 0.000 0.420 178 T N 6.807 121.224 114.554 -0.227 0.000 2.743 178 T HA 0.663 5.013 4.350 0.000 0.000 0.292 178 T C -0.167 174.474 174.700 -0.099 0.000 0.972 178 T CA -0.122 61.894 62.100 -0.140 0.000 0.967 178 T CB 0.259 69.063 68.868 -0.108 0.000 0.926 178 T HN 0.451 nan 8.240 nan 0.000 0.459 179 L N 2.169 123.349 121.223 -0.072 0.000 2.303 179 L HA 0.668 5.008 4.340 0.000 0.000 0.256 179 L C 0.837 177.714 176.870 0.013 0.000 1.034 179 L CA -1.349 53.492 54.840 0.001 0.000 0.832 179 L CB 2.029 44.129 42.059 0.069 0.000 1.403 179 L HN 0.542 nan 8.230 nan 0.000 0.419 180 T N -2.407 112.182 114.554 0.058 0.000 2.847 180 T HA 0.441 4.791 4.350 0.000 0.000 0.279 180 T C 1.032 175.794 174.700 0.103 0.000 0.984 180 T CA -0.066 62.067 62.100 0.054 0.000 0.988 180 T CB 1.565 70.469 68.868 0.060 0.000 1.040 180 T HN 0.655 nan 8.240 nan 0.000 0.528 181 A N 0.309 123.180 122.820 0.086 0.000 1.972 181 A HA -0.066 4.254 4.320 0.000 0.000 0.219 181 A C 2.207 179.914 177.584 0.204 0.000 1.169 181 A CA 1.511 53.634 52.037 0.143 0.000 0.635 181 A CB -0.970 18.084 19.000 0.089 0.000 0.810 181 A HN 0.972 nan 8.150 nan 0.000 0.446 182 E N -0.107 120.176 120.200 0.138 0.000 2.023 182 E HA -0.169 4.182 4.350 0.000 0.000 0.196 182 E C 2.407 179.100 176.600 0.154 0.000 1.003 182 E CA 1.104 57.575 56.400 0.117 0.000 0.809 182 E CB -0.365 29.383 29.700 0.081 0.000 0.755 182 E HN 0.604 nan 8.360 nan 0.000 0.449 183 A N 2.125 125.064 122.820 0.198 0.000 1.892 183 A HA -0.218 4.102 4.320 0.000 0.000 0.218 183 A C 1.971 179.813 177.584 0.431 0.000 1.188 183 A CA 1.493 53.712 52.037 0.303 0.000 0.631 183 A CB -1.251 17.914 19.000 0.275 0.000 0.822 183 A HN 0.668 nan 8.150 nan 0.000 0.447 184 W N 0.918 122.324 121.300 0.175 0.000 2.338 184 W HA -0.196 4.464 4.660 0.000 0.000 0.304 184 W C 1.566 178.203 176.519 0.196 0.000 1.212 184 W CA 1.969 59.410 57.345 0.159 0.000 1.264 184 W CB -0.184 29.281 29.460 0.008 0.000 1.142 184 W HN 0.554 nan 8.180 nan 0.000 0.512 185 E N 0.036 120.272 120.200 0.060 0.000 2.216 185 E HA -0.127 4.223 4.350 0.000 0.000 0.192 185 E C 2.357 178.890 176.600 -0.112 0.000 0.988 185 E CA 1.239 57.584 56.400 -0.093 0.000 0.834 185 E CB -0.233 29.493 29.700 0.044 0.000 0.772 185 E HN 0.035 nan 8.360 nan 0.000 0.479 186 S N -0.246 115.405 115.700 -0.081 0.000 2.383 186 S HA -0.055 4.415 4.470 0.000 0.000 0.227 186 S C 0.384 174.755 174.600 -0.381 0.000 1.026 186 S CA 0.849 58.903 58.200 -0.243 0.000 0.981 186 S CB -0.068 62.925 63.200 -0.345 0.000 0.818 186 S HN 0.290 nan 8.310 nan 0.000 0.472 187 H N -0.618 118.419 119.070 -0.055 0.000 2.544 187 H HA 0.435 4.991 4.556 0.000 0.000 0.342 187 H C 1.069 176.280 175.328 -0.196 0.000 1.185 187 H CA 0.049 56.020 56.048 -0.128 0.000 1.264 187 H CB 1.189 30.854 29.762 -0.162 0.000 1.607 187 H HN 0.128 nan 8.280 nan 0.000 0.550 188 S N -0.964 114.666 115.700 -0.116 0.000 2.589 188 S HA 0.161 4.631 4.470 0.000 0.000 0.235 188 S C 0.535 175.050 174.600 -0.141 0.000 1.051 188 S CA -0.182 57.934 58.200 -0.140 0.000 0.978 188 S CB 0.574 63.712 63.200 -0.104 0.000 0.929 188 S HN 0.387 nan 8.310 nan 0.000 0.523 189 S N 0.382 115.916 115.700 -0.277 0.000 2.502 189 S HA 0.750 5.221 4.470 0.000 0.000 0.304 189 S C -1.939 172.379 174.600 -0.470 0.000 1.097 189 S CA -0.510 57.558 58.200 -0.221 0.000 1.045 189 S CB 0.776 63.890 63.200 -0.144 0.000 1.019 189 S HN 0.347 nan 8.310 nan 0.000 0.481 190 Y N 1.778 122.120 120.300 0.070 0.000 2.442 190 Y HA 0.589 5.139 4.550 0.000 0.000 0.344 190 Y C 0.252 176.198 175.900 0.076 0.000 0.976 190 Y CA -0.638 57.547 58.100 0.143 0.000 1.040 190 Y CB 2.504 41.142 38.460 0.296 0.000 1.228 190 Y HN 0.564 nan 8.280 nan 0.000 0.451 191 S N 1.680 117.459 115.700 0.131 0.000 2.538 191 S HA 0.457 4.927 4.470 0.000 0.000 0.288 191 S C -1.508 172.866 174.600 -0.376 0.000 1.108 191 S CA -0.662 57.459 58.200 -0.132 0.000 0.971 191 S CB 1.581 64.614 63.200 -0.280 0.000 1.041 191 S HN 0.755 nan 8.310 nan 0.000 0.483 192 c N 4.356 122.617 118.600 -0.564 0.000 2.281 192 c HA 0.564 5.134 4.570 0.000 0.000 0.323 192 c C -0.357 173.442 174.090 -0.486 0.000 1.270 192 c CA -0.457 55.303 56.329 -0.948 0.000 1.559 192 c CB -1.230 40.662 42.510 -1.030 0.000 2.239 192 c HN 1.006 nan 8.230 nan 0.000 0.488 193 H N 3.332 122.150 119.070 -0.419 0.000 2.467 193 H HA 0.576 5.132 4.556 0.000 0.000 0.326 193 H C -0.555 174.632 175.328 -0.236 0.000 1.094 193 H CA -0.629 55.273 56.048 -0.244 0.000 1.253 193 H CB 1.498 31.166 29.762 -0.158 0.000 1.439 193 H HN 0.490 nan 8.280 nan 0.000 0.479 194 V N 4.034 123.906 119.914 -0.071 0.000 2.409 194 V HA 0.146 4.266 4.120 0.000 0.000 0.290 194 V C -0.119 175.905 176.094 -0.117 0.000 1.017 194 V CA -0.694 61.529 62.300 -0.129 0.000 0.841 194 V CB 1.615 33.331 31.823 -0.178 0.000 1.003 194 V HN 0.827 nan 8.190 nan 0.000 0.426 195 T N 4.707 119.194 114.554 -0.111 0.000 2.744 195 T HA 0.393 4.743 4.350 0.000 0.000 0.291 195 T C -0.526 174.140 174.700 -0.057 0.000 0.957 195 T CA -0.104 61.943 62.100 -0.090 0.000 1.002 195 T CB 0.151 68.960 68.868 -0.099 0.000 0.919 195 T HN 0.700 nan 8.240 nan 0.000 0.468 196 H N 2.837 121.816 119.070 -0.151 0.000 2.658 196 H HA 0.190 4.747 4.556 0.000 0.000 0.337 196 H C -0.219 175.054 175.328 -0.092 0.000 1.009 196 H CA -0.429 55.532 56.048 -0.144 0.000 1.231 196 H CB 0.741 30.417 29.762 -0.144 0.000 1.508 196 H HN 0.814 nan 8.280 nan 0.000 0.517 197 E N 3.315 123.252 120.200 -0.439 0.000 2.228 197 E HA -0.263 4.087 4.350 0.000 0.000 0.213 197 E C 0.935 177.432 176.600 -0.173 0.000 1.282 197 E CA 0.702 56.900 56.400 -0.337 0.000 0.707 197 E CB -1.266 28.177 29.700 -0.428 0.000 1.150 197 E HN 1.163 nan 8.360 nan 0.000 0.362 198 G N -0.059 108.663 108.800 -0.130 0.000 2.245 198 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 198 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 198 G C 0.207 175.060 174.900 -0.078 0.000 0.985 198 G CA 0.807 45.852 45.100 -0.092 0.000 0.625 198 G HN 0.325 nan 8.290 nan 0.000 0.536 199 Q N 0.791 120.551 119.800 -0.068 0.000 2.340 199 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 199 Q C 0.188 176.155 176.000 -0.055 0.000 0.964 199 Q CA 0.264 56.037 55.803 -0.050 0.000 0.900 199 Q CB 1.561 30.286 28.738 -0.022 0.000 1.228 199 Q HN 0.347 nan 8.270 nan 0.000 0.449 200 S N 2.619 118.267 115.700 -0.086 0.000 2.474 200 S HA 0.447 4.917 4.470 0.000 0.000 0.276 200 S C -0.499 174.053 174.600 -0.079 0.000 1.227 200 S CA -0.593 57.537 58.200 -0.117 0.000 1.050 200 S CB 0.311 63.381 63.200 -0.218 0.000 0.939 200 S HN 0.409 nan 8.310 nan 0.000 0.490 201 V N 6.405 126.282 119.914 -0.063 0.000 2.398 201 V HA 0.540 4.661 4.120 0.000 0.000 0.286 201 V C 0.053 176.131 176.094 -0.027 0.000 1.026 201 V CA -0.584 61.691 62.300 -0.042 0.000 0.868 201 V CB 1.254 33.049 31.823 -0.048 0.000 0.982 201 V HN 0.975 nan 8.190 nan 0.000 0.443 202 E N 4.644 124.842 120.200 -0.003 0.000 2.369 202 E HA 0.728 5.078 4.350 0.000 0.000 0.270 202 E C -1.567 175.003 176.600 -0.050 0.000 0.909 202 E CA -1.241 55.161 56.400 0.004 0.000 0.775 202 E CB 2.758 32.552 29.700 0.157 0.000 1.270 202 E HN 0.269 nan 8.360 nan 0.000 0.445 203 K N 0.981 121.320 120.400 -0.102 0.000 2.422 203 K HA 0.536 4.856 4.320 0.000 0.000 0.251 203 K C -1.239 175.305 176.600 -0.093 0.000 0.933 203 K CA -0.837 55.390 56.287 -0.099 0.000 0.798 203 K CB 2.291 34.713 32.500 -0.131 0.000 1.238 203 K HN 0.654 nan 8.250 nan 0.000 0.428 204 S N 1.138 116.812 115.700 -0.042 0.000 2.667 204 S HA 0.808 5.278 4.470 0.000 0.000 0.292 204 S C -1.061 173.569 174.600 0.051 0.000 1.126 204 S CA -0.806 57.396 58.200 0.003 0.000 0.881 204 S CB 1.522 64.720 63.200 -0.004 0.000 1.132 204 S HN 0.489 nan 8.310 nan 0.000 0.492 205 L N -1.808 119.486 121.223 0.117 0.000 2.838 205 L HA 0.936 5.277 4.340 0.000 0.000 0.266 205 L C -0.720 176.256 176.870 0.177 0.000 1.040 205 L CA -0.509 54.421 54.840 0.150 0.000 0.906 205 L CB 1.201 43.378 42.059 0.197 0.000 1.501 205 L HN 0.546 nan 8.230 nan 0.000 0.407 206 S N 0.000 115.790 115.700 0.150 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.255 58.200 0.092 0.000 1.107 206 S CB 0.000 63.222 63.200 0.037 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517