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 2v4e_1_H DATA FIRST_RESID 6 DATA SEQUENCE NVIKPFMRFK VHMEGSVNGH EFEIEGEGEG KPYEGTQTAK LQVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYTKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GTFIYHVKFI GVNFPSDGPV MQKKTLGWEP STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKGGGHYLC EFKSIYMAKK PVKLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTVVEQYE RTEARHHLFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.542 175.510 0.053 0.000 1.280 6 N CA 0.000 53.088 53.050 0.063 0.000 0.885 6 N CB 0.000 38.517 38.487 0.050 0.000 1.341 7 V N 0.477 120.423 119.914 0.054 0.000 3.306 7 V HA 0.403 4.522 4.120 -0.001 0.000 0.264 7 V C 0.632 176.706 176.094 -0.033 0.000 1.149 7 V CA 0.517 62.827 62.300 0.016 0.000 1.143 7 V CB -0.442 31.403 31.823 0.036 0.000 0.767 7 V HN 0.169 nan 8.190 nan 0.000 0.476 8 I N 2.682 123.266 120.570 0.023 0.000 2.269 8 I HA 0.353 4.522 4.170 -0.001 0.000 0.293 8 I C 0.522 176.729 176.117 0.149 0.000 1.106 8 I CA -0.140 61.163 61.300 0.004 0.000 1.248 8 I CB 0.284 38.279 38.000 -0.008 0.000 1.444 8 I HN 0.054 nan 8.210 nan 0.000 0.497 9 K N 7.240 127.673 120.400 0.055 0.000 2.180 9 K HA 0.242 4.561 4.320 -0.001 0.000 0.251 9 K C -1.474 175.270 176.600 0.239 0.000 1.014 9 K CA -1.936 54.422 56.287 0.118 0.000 0.913 9 K CB -0.038 32.498 32.500 0.059 0.000 1.008 9 K HN 0.077 nan 8.250 nan 0.000 0.490 10 P HA -0.043 nan 4.420 nan 0.000 0.223 10 P C -0.168 177.334 177.300 0.337 0.000 1.151 10 P CA 0.892 64.173 63.100 0.301 0.000 0.787 10 P CB 0.177 31.976 31.700 0.165 0.000 0.788 11 F N 0.287 120.308 119.950 0.117 0.000 2.507 11 F HA 0.602 5.128 4.527 -0.001 0.000 0.325 11 F C -0.896 174.945 175.800 0.068 0.000 1.116 11 F CA -1.039 57.029 58.000 0.113 0.000 0.930 11 F CB 1.119 40.166 39.000 0.079 0.000 1.146 11 F HN -0.360 nan 8.300 nan 0.000 0.447 12 M N 5.990 125.248 119.600 -0.571 0.000 2.446 12 M HA 0.434 4.914 4.480 -0.001 0.000 0.294 12 M C -0.837 175.187 176.300 -0.459 0.000 1.158 12 M CA -0.520 54.497 55.300 -0.471 0.000 0.899 12 M CB 2.806 35.189 32.600 -0.362 0.000 1.687 12 M HN 0.645 nan 8.290 nan 0.000 0.455 13 R N 1.570 121.860 120.500 -0.349 0.000 2.486 13 R HA 0.786 5.125 4.340 -0.001 0.000 0.286 13 R C -0.976 175.336 176.300 0.020 0.000 0.999 13 R CA -0.347 55.642 56.100 -0.185 0.000 0.993 13 R CB 1.597 31.814 30.300 -0.139 0.000 1.084 13 R HN 0.585 nan 8.270 nan 0.000 0.487 14 F N -0.965 118.973 119.950 -0.020 0.000 2.603 14 F HA 0.640 5.166 4.527 -0.001 0.000 0.317 14 F C -1.234 174.507 175.800 -0.100 0.000 1.066 14 F CA -1.224 56.729 58.000 -0.079 0.000 0.941 14 F CB 1.524 40.429 39.000 -0.158 0.000 1.291 14 F HN 0.156 nan 8.300 nan 0.000 0.472 15 K N 2.229 122.730 120.400 0.169 0.000 2.378 15 K HA 0.707 5.027 4.320 -0.001 0.000 0.252 15 K C -1.845 174.920 176.600 0.276 0.000 0.931 15 K CA -1.173 55.199 56.287 0.142 0.000 0.794 15 K CB 2.773 35.304 32.500 0.051 0.000 1.181 15 K HN 0.663 nan 8.250 nan 0.000 0.425 16 V N 2.938 123.065 119.914 0.354 0.000 2.656 16 V HA 0.397 4.517 4.120 -0.001 0.000 0.307 16 V C -1.717 174.592 176.094 0.358 0.000 1.051 16 V CA -0.534 62.027 62.300 0.436 0.000 0.893 16 V CB 1.695 33.916 31.823 0.664 0.000 0.999 16 V HN 0.896 nan 8.190 nan 0.000 0.426 17 H N 6.169 125.398 119.070 0.266 0.000 2.658 17 H HA 0.632 5.187 4.556 -0.001 0.000 0.337 17 H C -0.817 174.691 175.328 0.301 0.000 1.009 17 H CA -0.650 55.564 56.048 0.277 0.000 1.231 17 H CB 1.573 31.515 29.762 0.299 0.000 1.508 17 H HN 0.749 nan 8.280 nan 0.000 0.517 18 M N 4.499 124.346 119.600 0.411 0.000 2.383 18 M HA 0.358 4.837 4.480 -0.001 0.000 0.325 18 M C -1.351 175.101 176.300 0.252 0.000 1.092 18 M CA -0.558 54.962 55.300 0.367 0.000 0.961 18 M CB 1.643 34.465 32.600 0.371 0.000 1.672 18 M HN 0.728 nan 8.290 nan 0.000 0.438 19 E N 2.653 122.950 120.200 0.162 0.000 2.129 19 E HA 0.612 4.961 4.350 -0.001 0.000 0.268 19 E C -0.600 175.873 176.600 -0.211 0.000 0.900 19 E CA -0.493 55.895 56.400 -0.021 0.000 0.755 19 E CB 2.092 31.814 29.700 0.038 0.000 1.117 19 E HN 0.875 nan 8.360 nan 0.000 0.410 20 G N 0.870 109.251 108.800 -0.699 0.000 2.730 20 G HA2 0.585 4.544 3.960 -0.001 0.000 0.289 20 G HA3 0.585 4.544 3.960 -0.001 0.000 0.289 20 G C -1.218 173.169 174.900 -0.854 0.000 1.341 20 G CA -0.537 44.059 45.100 -0.840 0.000 0.932 20 G HN 0.326 nan 8.290 nan 0.000 0.481 21 S N -1.341 114.284 115.700 -0.125 0.000 2.543 21 S HA 0.628 5.097 4.470 -0.001 0.000 0.271 21 S C -1.550 173.247 174.600 0.329 0.000 1.148 21 S CA -0.483 57.809 58.200 0.154 0.000 0.914 21 S CB 1.777 65.014 63.200 0.061 0.000 1.096 21 S HN 0.834 nan 8.310 nan 0.000 0.471 22 V N 4.814 124.893 119.914 0.275 0.000 2.577 22 V HA 0.490 4.610 4.120 -0.001 0.000 0.303 22 V C -0.376 175.756 176.094 0.063 0.000 1.042 22 V CA -0.852 61.440 62.300 -0.013 0.000 0.872 22 V CB 1.444 32.780 31.823 -0.811 0.000 0.998 22 V HN 1.049 nan 8.190 nan 0.000 0.423 23 N N 4.016 122.787 118.700 0.118 0.000 2.699 23 N HA -0.217 4.523 4.740 -0.001 0.000 0.256 23 N C 1.184 176.776 175.510 0.137 0.000 0.993 23 N CA 1.852 54.980 53.050 0.130 0.000 0.759 23 N CB -0.875 37.689 38.487 0.129 0.000 0.906 23 N HN 1.502 nan 8.380 nan 0.000 0.541 24 G N -1.554 107.322 108.800 0.126 0.000 2.234 24 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.260 24 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.260 24 G C -0.064 174.923 174.900 0.145 0.000 0.987 24 G CA 0.607 45.773 45.100 0.111 0.000 0.625 24 G HN 0.816 nan 8.290 nan 0.000 0.532 25 H N 1.631 120.790 119.070 0.148 0.000 2.640 25 H HA 0.591 5.146 4.556 -0.001 0.000 0.297 25 H C 0.348 175.871 175.328 0.325 0.000 1.073 25 H CA -0.409 55.769 56.048 0.216 0.000 1.305 25 H CB 0.493 30.406 29.762 0.252 0.000 1.404 25 H HN 0.416 nan 8.280 nan 0.000 0.459 26 E N 4.444 124.776 120.200 0.221 0.000 2.318 26 E HA 0.310 4.659 4.350 -0.001 0.000 0.265 26 E C -0.957 175.906 176.600 0.438 0.000 1.069 26 E CA -0.648 55.884 56.400 0.219 0.000 0.893 26 E CB 1.617 31.340 29.700 0.039 0.000 1.076 26 E HN 0.501 nan 8.360 nan 0.000 0.414 27 F N -1.774 118.299 119.950 0.206 0.000 2.744 27 F HA 0.479 5.005 4.527 -0.001 0.000 0.311 27 F C -1.109 174.788 175.800 0.162 0.000 1.144 27 F CA -1.046 57.075 58.000 0.203 0.000 0.938 27 F CB 1.143 40.301 39.000 0.262 0.000 1.292 27 F HN 0.215 nan 8.300 nan 0.000 0.444 28 E N 1.900 122.285 120.200 0.307 0.000 2.288 28 E HA 0.773 5.122 4.350 -0.001 0.000 0.268 28 E C -1.460 175.292 176.600 0.255 0.000 0.885 28 E CA -1.009 55.505 56.400 0.190 0.000 0.767 28 E CB 3.336 33.089 29.700 0.087 0.000 1.220 28 E HN 0.625 nan 8.360 nan 0.000 0.427 29 I N 1.688 122.371 120.570 0.189 0.000 2.619 29 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 29 I C -0.898 175.247 176.117 0.046 0.000 1.100 29 I CA -0.608 60.823 61.300 0.218 0.000 1.043 29 I CB 2.358 40.640 38.000 0.470 0.000 1.239 29 I HN 0.398 nan 8.210 nan 0.000 0.420 30 E N 2.769 122.978 120.200 0.015 0.000 2.222 30 E HA 0.816 5.165 4.350 -0.001 0.000 0.267 30 E C -0.689 175.913 176.600 0.003 0.000 0.884 30 E CA -0.452 55.941 56.400 -0.011 0.000 0.764 30 E CB 2.199 31.885 29.700 -0.025 0.000 1.169 30 E HN 0.735 nan 8.360 nan 0.000 0.413 31 G N 2.127 110.947 108.800 0.033 0.000 2.692 31 G HA2 0.581 4.540 3.960 -0.001 0.000 0.291 31 G HA3 0.581 4.540 3.960 -0.001 0.000 0.291 31 G C -1.501 173.393 174.900 -0.011 0.000 1.423 31 G CA -0.832 44.260 45.100 -0.013 0.000 0.843 31 G HN 0.527 nan 8.290 nan 0.000 0.486 32 E N -0.743 119.381 120.200 -0.126 0.000 2.367 32 E HA 0.793 5.142 4.350 -0.001 0.000 0.273 32 E C -0.216 176.036 176.600 -0.580 0.000 0.903 32 E CA -1.179 55.043 56.400 -0.297 0.000 0.764 32 E CB 2.558 32.143 29.700 -0.192 0.000 1.252 32 E HN 0.982 nan 8.360 nan 0.000 0.446 33 G N 0.806 108.901 108.800 -1.174 0.000 2.721 33 G HA2 0.618 4.577 3.960 -0.001 0.000 0.296 33 G HA3 0.618 4.577 3.960 -0.001 0.000 0.296 33 G C -1.484 172.931 174.900 -0.809 0.000 1.383 33 G CA -0.660 43.744 45.100 -1.161 0.000 0.788 33 G HN 0.717 nan 8.290 nan 0.000 0.500 34 E N -1.441 118.515 120.200 -0.407 0.000 2.409 34 E HA 0.663 5.012 4.350 -0.001 0.000 0.280 34 E C -0.280 176.237 176.600 -0.138 0.000 1.079 34 E CA -0.227 56.041 56.400 -0.219 0.000 0.840 34 E CB 1.221 30.792 29.700 -0.214 0.000 1.309 34 E HN 2.016 nan 8.360 nan 0.000 0.447 35 G N 0.401 109.163 108.800 -0.064 0.000 2.356 35 G HA2 0.351 4.311 3.960 -0.001 0.000 0.281 35 G HA3 0.351 4.311 3.960 -0.001 0.000 0.281 35 G C -1.611 173.477 174.900 0.313 0.000 1.246 35 G CA -0.845 44.331 45.100 0.127 0.000 0.889 35 G HN 0.324 nan 8.290 nan 0.000 0.486 36 K N 1.618 122.246 120.400 0.381 0.000 2.478 36 K HA 0.365 4.685 4.320 -0.001 0.000 0.236 36 K C -1.935 174.832 176.600 0.278 0.000 1.021 36 K CA -1.736 54.751 56.287 0.332 0.000 1.010 36 K CB 2.619 35.297 32.500 0.298 0.000 1.331 36 K HN 0.023 nan 8.250 nan 0.000 0.470 37 P HA -0.220 nan 4.420 nan 0.000 0.218 37 P C 0.337 177.481 177.300 -0.259 0.000 1.154 37 P CA 1.594 64.535 63.100 -0.265 0.000 0.872 37 P CB 0.090 31.454 31.700 -0.560 0.000 0.790 38 Y N -1.558 118.788 120.300 0.078 0.000 2.500 38 Y HA 0.097 4.647 4.550 -0.001 0.000 0.270 38 Y C 2.014 177.969 175.900 0.090 0.000 1.134 38 Y CA 0.472 58.616 58.100 0.074 0.000 1.293 38 Y CB -0.335 38.160 38.460 0.059 0.000 1.063 38 Y HN 0.048 nan 8.280 nan 0.000 0.534 39 E N -0.740 119.599 120.200 0.232 0.000 2.452 39 E HA 0.180 4.529 4.350 -0.001 0.000 0.197 39 E C 1.342 178.027 176.600 0.142 0.000 1.022 39 E CA 0.419 56.926 56.400 0.177 0.000 0.890 39 E CB 0.399 30.207 29.700 0.180 0.000 0.918 39 E HN 0.386 nan 8.360 nan 0.000 0.496 40 G N 2.570 111.456 108.800 0.143 0.000 2.198 40 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 40 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 40 G C 0.238 175.181 174.900 0.073 0.000 1.042 40 G CA 0.656 45.824 45.100 0.114 0.000 0.791 40 G HN 0.309 nan 8.290 nan 0.000 0.502 41 T N -2.566 112.045 114.554 0.095 0.000 2.885 41 T HA 0.807 5.156 4.350 -0.001 0.000 0.285 41 T C -0.490 174.173 174.700 -0.061 0.000 1.019 41 T CA 0.149 62.238 62.100 -0.019 0.000 1.010 41 T CB 2.544 71.497 68.868 0.140 0.000 1.022 41 T HN 1.365 nan 8.240 nan 0.000 0.466 42 Q N 0.175 119.800 119.800 -0.291 0.000 2.630 42 Q HA 0.698 5.037 4.340 -0.001 0.000 0.295 42 Q C -1.585 174.315 176.000 -0.167 0.000 0.944 42 Q CA -1.233 54.420 55.803 -0.249 0.000 0.766 42 Q CB 1.596 30.017 28.738 -0.528 0.000 1.471 42 Q HN 0.810 nan 8.270 nan 0.000 0.416 43 T N -1.833 112.701 114.554 -0.032 0.000 2.896 43 T HA 0.950 5.299 4.350 -0.001 0.000 0.297 43 T C -0.923 173.784 174.700 0.012 0.000 1.108 43 T CA -0.417 61.725 62.100 0.071 0.000 1.004 43 T CB 1.887 70.832 68.868 0.128 0.000 1.159 43 T HN 1.129 nan 8.240 nan 0.000 0.499 44 A N 1.242 124.091 122.820 0.048 0.000 2.566 44 A HA 0.748 5.067 4.320 -0.001 0.000 0.297 44 A C -1.212 176.370 177.584 -0.004 0.000 1.059 44 A CA -0.958 51.072 52.037 -0.010 0.000 0.691 44 A CB 1.681 20.803 19.000 0.204 0.000 1.282 44 A HN 0.886 nan 8.150 nan 0.000 0.401 45 K N 2.472 122.826 120.400 -0.076 0.000 2.358 45 K HA 0.620 4.939 4.320 -0.001 0.000 0.260 45 K C -1.399 175.139 176.600 -0.103 0.000 0.956 45 K CA -0.635 55.605 56.287 -0.078 0.000 0.834 45 K CB 0.756 33.206 32.500 -0.083 0.000 1.102 45 K HN 0.558 nan 8.250 nan 0.000 0.431 46 L N 3.115 124.264 121.223 -0.123 0.000 2.342 46 L HA 0.486 4.825 4.340 -0.001 0.000 0.271 46 L C -0.449 176.354 176.870 -0.112 0.000 1.008 46 L CA -0.550 54.203 54.840 -0.144 0.000 0.818 46 L CB 1.429 43.385 42.059 -0.173 0.000 1.296 46 L HN 0.746 nan 8.230 nan 0.000 0.427 47 Q N 0.742 120.516 119.800 -0.043 0.000 2.323 47 Q HA 0.503 4.842 4.340 -0.001 0.000 0.271 47 Q C -1.507 174.533 176.000 0.067 0.000 1.048 47 Q CA -0.497 55.296 55.803 -0.017 0.000 0.792 47 Q CB 2.611 31.335 28.738 -0.024 0.000 1.280 47 Q HN 0.423 nan 8.270 nan 0.000 0.441 48 V N 3.932 123.901 119.914 0.091 0.000 2.405 48 V HA 0.094 4.213 4.120 -0.001 0.000 0.264 48 V C 1.110 177.267 176.094 0.105 0.000 1.048 48 V CA 0.726 63.119 62.300 0.155 0.000 0.966 48 V CB 0.621 32.536 31.823 0.153 0.000 1.015 48 V HN 1.045 nan 8.190 nan 0.000 0.477 49 T N 1.465 116.083 114.554 0.107 0.000 3.044 49 T HA 0.272 4.621 4.350 -0.001 0.000 0.250 49 T C 0.488 175.243 174.700 0.091 0.000 1.081 49 T CA 0.117 62.261 62.100 0.072 0.000 1.040 49 T CB 0.324 69.214 68.868 0.037 0.000 0.962 49 T HN 0.477 nan 8.240 nan 0.000 0.506 50 K N -0.577 119.905 120.400 0.136 0.000 2.562 50 K HA 0.490 4.809 4.320 -0.001 0.000 0.267 50 K C 0.260 176.996 176.600 0.227 0.000 0.938 50 K CA -0.240 56.138 56.287 0.150 0.000 0.840 50 K CB 1.823 34.404 32.500 0.134 0.000 1.390 50 K HN 0.098 nan 8.250 nan 0.000 0.428 51 G N 0.877 109.807 108.800 0.217 0.000 2.184 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.264 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.264 51 G C 0.354 175.413 174.900 0.265 0.000 0.975 51 G CA 0.126 45.415 45.100 0.314 0.000 0.642 51 G HN 0.816 nan 8.290 nan 0.000 0.536 52 G N 0.414 109.310 108.800 0.160 0.000 2.539 52 G HA2 0.635 4.594 3.960 -0.001 0.000 0.258 52 G HA3 0.635 4.594 3.960 -0.001 0.000 0.258 52 G C -1.211 173.725 174.900 0.061 0.000 1.202 52 G CA -0.238 44.906 45.100 0.074 0.000 0.851 52 G HN 0.342 nan 8.290 nan 0.000 0.556 53 P HA 0.251 nan 4.420 nan 0.000 0.278 53 P C -0.032 177.183 177.300 -0.141 0.000 1.238 53 P CA -0.481 62.593 63.100 -0.044 0.000 0.794 53 P CB 1.123 32.800 31.700 -0.037 0.000 0.955 54 L N 4.119 125.179 121.223 -0.272 0.000 2.453 54 L HA 0.103 4.443 4.340 -0.001 0.000 0.272 54 L C -1.243 175.299 176.870 -0.546 0.000 1.182 54 L CA -1.225 53.253 54.840 -0.604 0.000 0.858 54 L CB 0.057 41.466 42.059 -1.084 0.000 1.120 54 L HN 0.312 nan 8.230 nan 0.000 0.474 55 P HA 0.130 nan 4.420 nan 0.000 0.249 55 P C -0.888 176.335 177.300 -0.128 0.000 1.583 55 P CA 0.107 63.044 63.100 -0.271 0.000 0.988 55 P CB -0.269 31.280 31.700 -0.252 0.000 1.530 56 F N -2.995 116.792 119.950 -0.271 0.000 2.686 56 F HA 0.764 5.290 4.527 -0.001 0.000 0.311 56 F C -0.924 174.704 175.800 -0.288 0.000 1.128 56 F CA -2.232 55.596 58.000 -0.287 0.000 0.946 56 F CB 0.423 39.223 39.000 -0.334 0.000 1.336 56 F HN -0.170 nan 8.300 nan 0.000 0.457 57 A N 2.912 125.683 122.820 -0.081 0.000 2.546 57 A HA 0.029 4.348 4.320 -0.001 0.000 0.243 57 A C 0.750 178.267 177.584 -0.112 0.000 1.063 57 A CA -0.007 51.929 52.037 -0.168 0.000 0.757 57 A CB -0.236 18.683 19.000 -0.135 0.000 0.991 57 A HN 1.092 nan 8.150 nan 0.000 0.503 58 W N 2.592 123.665 121.300 -0.378 0.000 2.363 58 W HA -0.159 4.501 4.660 -0.001 0.000 0.296 58 W C 0.542 177.077 176.519 0.028 0.000 1.212 58 W CA 1.967 59.191 57.345 -0.203 0.000 1.260 58 W CB -0.132 29.199 29.460 -0.216 0.000 1.131 58 W HN 0.855 nan 8.180 nan 0.000 0.530 59 D N 1.226 121.676 120.400 0.084 0.000 2.239 59 D HA -0.251 4.388 4.640 -0.001 0.000 0.202 59 D C 1.975 178.451 176.300 0.293 0.000 0.993 59 D CA 2.247 56.328 54.000 0.135 0.000 0.874 59 D CB -0.585 40.139 40.800 -0.127 0.000 0.922 59 D HN 0.499 nan 8.370 nan 0.000 0.464 60 I N -2.422 118.266 120.570 0.196 0.000 2.761 60 I HA -0.084 4.085 4.170 -0.001 0.000 0.261 60 I C 1.974 178.241 176.117 0.250 0.000 1.198 60 I CA 0.665 62.219 61.300 0.424 0.000 1.482 60 I CB -0.223 37.968 38.000 0.319 0.000 1.100 60 I HN -0.104 nan 8.210 nan 0.000 0.445 61 L N 1.330 122.457 121.223 -0.160 0.000 2.249 61 L HA -0.037 4.302 4.340 -0.001 0.000 0.207 61 L C 2.981 179.627 176.870 -0.372 0.000 1.090 61 L CA 1.092 55.623 54.840 -0.514 0.000 0.802 61 L CB -0.566 40.929 42.059 -0.940 0.000 0.947 61 L HN 0.426 nan 8.230 nan 0.000 0.453 62 S N 0.768 116.407 115.700 -0.102 0.000 2.387 62 S HA -0.106 4.364 4.470 -0.001 0.000 0.230 62 S C -0.666 174.094 174.600 0.266 0.000 1.035 62 S CA 1.077 59.454 58.200 0.294 0.000 1.014 62 S CB -1.682 61.842 63.200 0.539 0.000 0.836 62 S HN 0.250 nan 8.310 nan 0.000 0.466 63 P HA 0.163 nan 4.420 nan 0.000 0.249 63 P C 0.878 178.225 177.300 0.078 0.000 1.229 63 P CA 0.403 63.553 63.100 0.083 0.000 0.788 63 P CB 0.067 31.790 31.700 0.038 0.000 1.072 64 Q N -1.508 118.288 119.800 -0.006 0.000 2.398 64 Q HA 0.115 4.455 4.340 -0.001 0.000 0.204 64 Q C 0.700 176.727 176.000 0.044 0.000 0.932 64 Q CA 0.533 56.371 55.803 0.060 0.000 0.916 64 Q CB -0.445 28.210 28.738 -0.137 0.000 1.024 64 Q HN 0.267 nan 8.270 nan 0.000 0.504 70 K N 0.710 121.112 120.400 0.004 0.000 2.487 70 K HA 0.153 4.472 4.320 -0.001 0.000 0.192 70 K C 1.761 178.340 176.600 -0.036 0.000 1.027 70 K CA 0.378 56.644 56.287 -0.035 0.000 1.054 70 K CB -0.110 32.289 32.500 -0.168 0.000 0.824 70 K HN 0.448 nan 8.250 nan 0.000 0.510 71 V N 0.701 120.627 119.914 0.021 0.000 2.568 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 71 V C 0.475 176.421 176.094 -0.247 0.000 1.072 71 V CA 1.397 63.599 62.300 -0.163 0.000 1.084 71 V CB -0.414 31.206 31.823 -0.337 0.000 0.676 71 V HN 0.227 nan 8.190 nan 0.000 0.469 72 Y N 1.287 121.528 120.300 -0.098 0.000 2.851 72 Y HA 0.345 4.894 4.550 -0.001 0.000 0.369 72 Y C 0.722 176.590 175.900 -0.053 0.000 1.226 72 Y CA 0.382 58.445 58.100 -0.062 0.000 1.949 72 Y CB -0.154 38.302 38.460 -0.007 0.000 2.059 72 Y HN 0.192 nan 8.280 nan 0.000 0.420 73 T N -0.127 114.457 114.554 0.050 0.000 2.848 73 T HA 0.299 4.649 4.350 -0.001 0.000 0.285 73 T C -0.703 174.083 174.700 0.144 0.000 0.995 73 T CA -1.126 61.027 62.100 0.087 0.000 0.970 73 T CB 1.050 69.961 68.868 0.072 0.000 0.976 73 T HN 0.371 nan 8.240 nan 0.000 0.441 74 K N 2.916 123.375 120.400 0.098 0.000 2.451 74 K HA 0.106 4.425 4.320 -0.001 0.000 0.280 74 K C -0.975 175.671 176.600 0.076 0.000 1.020 74 K CA 0.087 56.436 56.287 0.105 0.000 1.008 74 K CB 0.096 32.639 32.500 0.072 0.000 0.917 74 K HN 0.706 nan 8.250 nan 0.000 0.478 75 H N 4.851 123.924 119.070 0.006 0.000 2.887 75 H HA 0.259 4.814 4.556 -0.001 0.000 0.300 75 H C -2.068 173.251 175.328 -0.014 0.000 1.038 75 H CA -1.623 54.406 56.048 -0.031 0.000 1.352 75 H CB 0.906 30.635 29.762 -0.056 0.000 1.473 75 H HN 0.598 nan 8.280 nan 0.000 0.503 76 P HA -0.054 nan 4.420 nan 0.000 0.266 76 P C 0.211 177.525 177.300 0.024 0.000 1.186 76 P CA 0.020 63.117 63.100 -0.005 0.000 0.767 76 P CB 0.998 32.660 31.700 -0.064 0.000 0.820 77 A N 2.050 124.897 122.820 0.045 0.000 2.275 77 A HA -0.042 4.277 4.320 -0.001 0.000 0.212 77 A C 1.542 179.151 177.584 0.042 0.000 1.201 77 A CA 0.438 52.506 52.037 0.052 0.000 0.843 77 A CB -0.450 18.581 19.000 0.051 0.000 0.873 77 A HN 0.577 nan 8.150 nan 0.000 0.492 78 D N 0.998 121.428 120.400 0.051 0.000 2.097 78 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 78 D C 0.753 177.069 176.300 0.026 0.000 0.984 78 D CA 0.657 54.699 54.000 0.070 0.000 0.826 78 D CB -0.623 40.277 40.800 0.167 0.000 0.973 78 D HN 0.479 nan 8.370 nan 0.000 0.460 79 I N 3.104 123.645 120.570 -0.049 0.000 2.389 79 I HA 0.115 4.284 4.170 -0.001 0.000 0.295 79 I C -2.186 173.899 176.117 -0.052 0.000 1.117 79 I CA -1.789 59.414 61.300 -0.161 0.000 1.317 79 I CB 0.158 37.899 38.000 -0.431 0.000 1.431 79 I HN -0.274 nan 8.210 nan 0.000 0.521 80 P HA -0.077 nan 4.420 nan 0.000 0.264 80 P C -0.421 176.812 177.300 -0.112 0.000 1.183 80 P CA 0.041 63.113 63.100 -0.046 0.000 0.763 80 P CB 0.490 32.176 31.700 -0.023 0.000 0.807 81 D N 2.227 122.499 120.400 -0.213 0.000 2.500 81 D HA 0.018 4.658 4.640 -0.001 0.000 0.219 81 D C 0.768 176.907 176.300 -0.268 0.000 1.137 81 D CA -0.404 53.287 54.000 -0.515 0.000 0.946 81 D CB -0.129 40.311 40.800 -0.599 0.000 1.022 81 D HN 0.329 nan 8.370 nan 0.000 0.518 82 Y N 4.102 124.208 120.300 -0.324 0.000 2.165 82 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 82 Y C 1.803 177.504 175.900 -0.332 0.000 1.155 82 Y CA 1.773 59.719 58.100 -0.256 0.000 1.164 82 Y CB 0.327 38.658 38.460 -0.214 0.000 0.978 82 Y HN 0.207 nan 8.280 nan 0.000 0.513 83 K N 0.095 120.230 120.400 -0.442 0.000 2.001 83 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 83 K C 2.143 178.548 176.600 -0.326 0.000 1.048 83 K CA 1.669 57.518 56.287 -0.730 0.000 0.932 83 K CB -0.158 31.794 32.500 -0.913 0.000 0.715 83 K HN 0.210 nan 8.250 nan 0.000 0.437 84 K N 0.891 121.169 120.400 -0.204 0.000 2.074 84 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 84 K C 2.038 178.673 176.600 0.059 0.000 1.048 84 K CA 1.326 57.605 56.287 -0.014 0.000 0.926 84 K CB -0.210 32.200 32.500 -0.152 0.000 0.713 84 K HN 0.087 nan 8.250 nan 0.000 0.444 85 L N 1.123 122.295 121.223 -0.086 0.000 2.275 85 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 85 L C 2.509 179.318 176.870 -0.102 0.000 1.119 85 L CA 0.958 55.757 54.840 -0.068 0.000 0.790 85 L CB -0.500 41.500 42.059 -0.097 0.000 0.919 85 L HN 0.269 nan 8.230 nan 0.000 0.443 86 S N -0.417 115.143 115.700 -0.233 0.000 2.419 86 S HA -0.099 4.370 4.470 -0.001 0.000 0.233 86 S C 0.777 175.234 174.600 -0.239 0.000 1.016 86 S CA 0.258 58.257 58.200 -0.335 0.000 0.974 86 S CB -0.573 62.310 63.200 -0.529 0.000 0.786 86 S HN 0.141 nan 8.310 nan 0.000 0.492 87 F N 2.808 122.765 119.950 0.013 0.000 2.403 87 F HA 0.350 4.876 4.527 -0.001 0.000 0.320 87 F C -0.860 174.969 175.800 0.047 0.000 1.176 87 F CA -2.005 56.042 58.000 0.079 0.000 1.206 87 F CB 0.350 39.440 39.000 0.150 0.000 1.235 87 F HN -0.046 nan 8.300 nan 0.000 0.565 88 P HA -0.056 nan 4.420 nan 0.000 0.233 88 P C 0.641 178.110 177.300 0.280 0.000 1.167 88 P CA 1.006 64.324 63.100 0.363 0.000 0.770 88 P CB 0.224 32.042 31.700 0.196 0.000 0.837 89 E N 0.511 120.772 120.200 0.101 0.000 2.038 89 E HA 0.099 4.448 4.350 -0.001 0.000 0.195 89 E C 1.454 178.003 176.600 -0.085 0.000 1.000 89 E CA 1.688 58.097 56.400 0.015 0.000 0.803 89 E CB -0.847 28.836 29.700 -0.028 0.000 0.750 89 E HN 0.355 nan 8.360 nan 0.000 0.448 90 G N -0.887 107.691 108.800 -0.371 0.000 2.548 90 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.208 90 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.208 90 G C -0.670 174.021 174.900 -0.348 0.000 1.308 90 G CA -0.495 44.092 45.100 -0.854 0.000 0.924 90 G HN 0.369 nan 8.290 nan 0.000 0.540 91 F N -1.397 118.281 119.950 -0.452 0.000 2.664 91 F HA 0.929 5.455 4.527 -0.002 0.000 0.317 91 F C -0.375 175.393 175.800 -0.054 0.000 1.108 91 F CA -1.663 56.209 58.000 -0.212 0.000 0.957 91 F CB 1.219 40.107 39.000 -0.187 0.000 1.365 91 F HN 0.629 nan 8.300 nan 0.000 0.475 92 K N 1.490 121.922 120.400 0.052 0.000 2.208 92 K HA 0.473 4.792 4.320 -0.001 0.000 0.247 92 K C -1.468 175.253 176.600 0.201 0.000 0.953 92 K CA -0.711 55.546 56.287 -0.050 0.000 0.837 92 K CB 2.376 34.847 32.500 -0.048 0.000 1.131 92 K HN 0.855 nan 8.250 nan 0.000 0.431 93 W N 1.180 122.430 121.300 -0.082 0.000 3.032 93 W HA 0.538 5.197 4.660 -0.002 0.000 0.335 93 W C -1.104 175.328 176.519 -0.146 0.000 1.154 93 W CA -0.648 56.657 57.345 -0.067 0.000 1.204 93 W CB 1.033 30.498 29.460 0.009 0.000 1.416 93 W HN 0.528 nan 8.180 nan 0.000 0.521 94 E N 1.793 122.068 120.200 0.126 0.000 2.369 94 E HA 0.631 4.981 4.350 -0.001 0.000 0.270 94 E C -1.404 175.234 176.600 0.064 0.000 0.909 94 E CA -1.227 55.164 56.400 -0.015 0.000 0.775 94 E CB 3.754 33.399 29.700 -0.092 0.000 1.270 94 E HN 0.442 nan 8.360 nan 0.000 0.445 95 R N 0.884 121.379 120.500 -0.008 0.000 2.604 95 R HA 0.454 4.794 4.340 -0.001 0.000 0.270 95 R C -1.950 174.255 176.300 -0.159 0.000 1.052 95 R CA -0.496 55.570 56.100 -0.057 0.000 0.902 95 R CB 1.732 32.072 30.300 0.067 0.000 1.233 95 R HN 0.310 nan 8.270 nan 0.000 0.455 96 V N 4.683 124.479 119.914 -0.198 0.000 2.513 96 V HA 0.542 4.662 4.120 -0.001 0.000 0.299 96 V C -0.144 175.763 176.094 -0.312 0.000 1.035 96 V CA -0.664 61.506 62.300 -0.216 0.000 0.889 96 V CB 1.761 33.490 31.823 -0.158 0.000 0.988 96 V HN 0.741 nan 8.190 nan 0.000 0.440 97 M N 4.542 123.954 119.600 -0.313 0.000 2.253 97 M HA 0.511 4.990 4.480 -0.001 0.000 0.314 97 M C -0.812 175.349 176.300 -0.232 0.000 1.019 97 M CA -0.353 54.715 55.300 -0.386 0.000 0.932 97 M CB 1.758 34.100 32.600 -0.430 0.000 1.606 97 M HN 0.508 nan 8.290 nan 0.000 0.430 98 N N 3.452 121.992 118.700 -0.267 0.000 2.564 98 N HA 0.406 5.145 4.740 -0.001 0.000 0.248 98 N C -1.536 173.859 175.510 -0.191 0.000 0.986 98 N CA -0.166 52.795 53.050 -0.148 0.000 0.921 98 N CB 1.037 39.461 38.487 -0.104 0.000 1.136 98 N HN 0.418 nan 8.380 nan 0.000 0.509 99 F N 1.027 120.941 119.950 -0.060 0.000 2.399 99 F HA 0.119 4.645 4.527 -0.001 0.000 0.342 99 F C 2.115 177.905 175.800 -0.017 0.000 1.106 99 F CA -0.705 57.254 58.000 -0.068 0.000 1.196 99 F CB 1.015 40.020 39.000 0.009 0.000 1.163 99 F HN 0.458 nan 8.300 nan 0.000 0.547 100 E N -0.089 120.205 120.200 0.156 0.000 2.267 100 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 100 E C 0.623 177.348 176.600 0.208 0.000 0.998 100 E CA 1.621 58.118 56.400 0.163 0.000 0.830 100 E CB -0.402 29.398 29.700 0.167 0.000 0.751 100 E HN 0.682 nan 8.360 nan 0.000 0.491 101 D N -0.688 119.902 120.400 0.317 0.000 2.342 101 D HA 0.125 4.764 4.640 -0.001 0.000 0.221 101 D C 1.303 177.671 176.300 0.113 0.000 1.101 101 D CA 0.384 54.517 54.000 0.223 0.000 0.837 101 D CB 0.614 41.569 40.800 0.258 0.000 0.938 101 D HN 0.337 nan 8.370 nan 0.000 0.508 102 G N -0.497 108.351 108.800 0.079 0.000 2.238 102 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 102 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 102 G C 0.762 175.558 174.900 -0.173 0.000 0.996 102 G CA -0.107 44.976 45.100 -0.028 0.000 0.632 102 G HN 0.754 nan 8.290 nan 0.000 0.503 103 G N -0.156 108.439 108.800 -0.341 0.000 2.321 103 G HA2 0.517 4.476 3.960 -0.001 0.000 0.237 103 G HA3 0.517 4.476 3.960 -0.001 0.000 0.237 103 G C -0.127 174.497 174.900 -0.459 0.000 1.282 103 G CA 0.935 45.389 45.100 -1.077 0.000 0.886 103 G HN 1.225 nan 8.290 nan 0.000 0.528 104 V N 2.155 121.794 119.914 -0.460 0.000 2.925 104 V HA 0.596 4.715 4.120 -0.001 0.000 0.311 104 V C -0.385 175.638 176.094 -0.118 0.000 1.104 104 V CA -0.699 61.515 62.300 -0.144 0.000 0.954 104 V CB 2.228 33.966 31.823 -0.142 0.000 1.022 104 V HN 0.667 nan 8.190 nan 0.000 0.427 105 V N 2.008 121.865 119.914 -0.094 0.000 2.686 105 V HA 0.674 4.794 4.120 -0.001 0.000 0.306 105 V C -0.032 175.892 176.094 -0.282 0.000 1.065 105 V CA -0.530 61.621 62.300 -0.247 0.000 0.894 105 V CB 2.352 33.971 31.823 -0.340 0.000 1.004 105 V HN 1.040 nan 8.190 nan 0.000 0.424 106 T N 1.174 115.545 114.554 -0.305 0.000 2.925 106 T HA 0.884 5.233 4.350 -0.001 0.000 0.285 106 T C -0.669 173.843 174.700 -0.313 0.000 1.021 106 T CA -0.747 61.196 62.100 -0.261 0.000 1.042 106 T CB 1.927 70.681 68.868 -0.190 0.000 1.037 106 T HN 0.469 nan 8.240 nan 0.000 0.481 107 V N 1.021 120.793 119.914 -0.237 0.000 2.841 107 V HA 0.743 4.862 4.120 -0.001 0.000 0.310 107 V C -0.053 175.869 176.094 -0.286 0.000 1.090 107 V CA -0.827 61.336 62.300 -0.228 0.000 0.930 107 V CB 2.073 33.815 31.823 -0.136 0.000 1.014 107 V HN 1.170 nan 8.190 nan 0.000 0.425 108 T N 3.203 117.555 114.554 -0.337 0.000 2.876 108 T HA 0.577 4.927 4.350 -0.001 0.000 0.289 108 T C -1.261 173.104 174.700 -0.559 0.000 1.014 108 T CA -0.339 61.526 62.100 -0.392 0.000 0.986 108 T CB 1.651 70.375 68.868 -0.241 0.000 1.021 108 T HN 0.736 nan 8.240 nan 0.000 0.458 109 Q N 2.850 122.199 119.800 -0.751 0.000 2.345 109 Q HA 0.326 4.665 4.340 -0.001 0.000 0.275 109 Q C -2.018 173.651 176.000 -0.551 0.000 1.063 109 Q CA -0.620 54.670 55.803 -0.855 0.000 0.819 109 Q CB 2.460 30.074 28.738 -1.874 0.000 1.356 109 Q HN 0.788 nan 8.270 nan 0.000 0.418 110 D N 1.009 121.218 120.400 -0.318 0.000 2.498 110 D HA 0.452 5.091 4.640 -0.001 0.000 0.247 110 D C -1.371 174.851 176.300 -0.130 0.000 1.070 110 D CA -0.191 53.694 54.000 -0.192 0.000 0.842 110 D CB 1.769 42.540 40.800 -0.048 0.000 1.361 110 D HN 0.350 nan 8.370 nan 0.000 0.484 111 S N 1.452 117.033 115.700 -0.198 0.000 2.707 111 S HA 0.450 4.919 4.470 -0.001 0.000 0.312 111 S C -0.485 174.180 174.600 0.109 0.000 1.116 111 S CA -0.710 57.473 58.200 -0.029 0.000 1.078 111 S CB 1.223 64.147 63.200 -0.460 0.000 0.997 111 S HN 0.526 nan 8.310 nan 0.000 0.477 112 S N 2.582 118.459 115.700 0.295 0.000 2.671 112 S HA 0.830 5.299 4.470 -0.001 0.000 0.299 112 S C -1.169 173.730 174.600 0.498 0.000 1.116 112 S CA -0.919 57.490 58.200 0.349 0.000 0.912 112 S CB 1.298 64.616 63.200 0.197 0.000 1.130 112 S HN 0.419 nan 8.310 nan 0.000 0.501 113 L N 1.176 122.665 121.223 0.444 0.000 2.305 113 L HA 0.594 4.933 4.340 -0.001 0.000 0.284 113 L C -0.786 176.163 176.870 0.131 0.000 1.013 113 L CA -0.178 54.825 54.840 0.272 0.000 0.819 113 L CB 1.229 43.435 42.059 0.244 0.000 1.227 113 L HN 0.923 nan 8.230 nan 0.000 0.417 114 Q N 3.683 123.518 119.800 0.059 0.000 2.347 114 Q HA 0.369 4.708 4.340 -0.001 0.000 0.265 114 Q C -1.120 174.879 176.000 -0.002 0.000 1.024 114 Q CA -0.442 55.385 55.803 0.041 0.000 0.731 114 Q CB 1.054 29.825 28.738 0.055 0.000 1.245 114 Q HN 0.648 nan 8.270 nan 0.000 0.472 115 D N 3.152 123.550 120.400 -0.003 0.000 2.735 115 D HA -0.205 4.434 4.640 -0.001 0.000 0.235 115 D C 0.676 176.944 176.300 -0.053 0.000 1.175 115 D CA 1.612 55.601 54.000 -0.018 0.000 0.683 115 D CB -0.972 39.825 40.800 -0.006 0.000 1.008 115 D HN 1.101 nan 8.370 nan 0.000 0.416 116 G N -0.421 108.326 108.800 -0.087 0.000 2.175 116 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.265 116 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.265 116 G C 0.411 175.153 174.900 -0.263 0.000 0.979 116 G CA 1.029 46.034 45.100 -0.159 0.000 0.663 116 G HN 0.924 nan 8.290 nan 0.000 0.533 117 T N -0.389 114.027 114.554 -0.229 0.000 2.881 117 T HA 0.605 4.954 4.350 -0.001 0.000 0.290 117 T C -0.194 174.397 174.700 -0.181 0.000 1.000 117 T CA -0.771 61.179 62.100 -0.249 0.000 0.978 117 T CB 0.403 69.202 68.868 -0.115 0.000 0.997 117 T HN 0.302 nan 8.240 nan 0.000 0.443 118 F N 4.945 124.834 119.950 -0.101 0.000 2.538 118 F HA 0.382 4.908 4.527 -0.001 0.000 0.371 118 F C 0.665 176.348 175.800 -0.195 0.000 1.087 118 F CA -0.909 56.998 58.000 -0.155 0.000 1.250 118 F CB 0.314 39.165 39.000 -0.249 0.000 1.110 118 F HN 0.337 nan 8.300 nan 0.000 0.570 119 I N 5.304 125.930 120.570 0.093 0.000 2.382 119 I HA 0.198 4.367 4.170 -0.001 0.000 0.286 119 I C -0.833 175.326 176.117 0.069 0.000 1.002 119 I CA -1.143 60.156 61.300 -0.002 0.000 1.135 119 I CB 0.773 38.783 38.000 0.017 0.000 1.288 119 I HN 0.309 nan 8.210 nan 0.000 0.448 120 Y N 4.908 125.193 120.300 -0.024 0.000 2.335 120 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 120 Y C 0.096 175.893 175.900 -0.172 0.000 0.977 120 Y CA -1.166 56.898 58.100 -0.061 0.000 1.114 120 Y CB 0.934 39.421 38.460 0.044 0.000 1.182 120 Y HN 0.456 nan 8.280 nan 0.000 0.463 121 H N 1.423 120.595 119.070 0.170 0.000 2.646 121 H HA 0.664 5.220 4.556 -0.001 0.000 0.328 121 H C -1.088 174.218 175.328 -0.037 0.000 0.998 121 H CA -0.823 55.271 56.048 0.077 0.000 1.225 121 H CB 1.431 31.189 29.762 -0.007 0.000 1.457 121 H HN 0.360 nan 8.280 nan 0.000 0.505 122 V N 3.609 123.603 119.914 0.132 0.000 2.604 122 V HA 0.423 4.542 4.120 -0.001 0.000 0.305 122 V C -0.227 175.871 176.094 0.008 0.000 1.043 122 V CA -0.967 61.314 62.300 -0.033 0.000 0.888 122 V CB 1.864 33.682 31.823 -0.008 0.000 0.995 122 V HN 0.687 nan 8.190 nan 0.000 0.429 123 K N 3.156 123.513 120.400 -0.071 0.000 2.375 123 K HA 0.733 5.052 4.320 -0.001 0.000 0.249 123 K C -1.701 174.912 176.600 0.021 0.000 0.942 123 K CA -0.627 55.646 56.287 -0.023 0.000 0.806 123 K CB 2.810 35.273 32.500 -0.061 0.000 1.227 123 K HN 0.590 nan 8.250 nan 0.000 0.430 124 F N 3.324 123.189 119.950 -0.141 0.000 2.787 124 F HA 0.442 4.968 4.527 -0.001 0.000 0.340 124 F C -1.672 174.072 175.800 -0.093 0.000 1.232 124 F CA -0.580 57.355 58.000 -0.108 0.000 1.051 124 F CB 0.806 39.764 39.000 -0.071 0.000 1.330 124 F HN 0.340 nan 8.300 nan 0.000 0.522 125 I N 5.454 125.883 120.570 -0.235 0.000 2.389 125 I HA 0.605 4.774 4.170 -0.001 0.000 0.288 125 I C 0.211 176.143 176.117 -0.309 0.000 0.999 125 I CA -0.800 60.404 61.300 -0.160 0.000 1.129 125 I CB 1.824 39.757 38.000 -0.111 0.000 1.288 125 I HN 0.745 nan 8.210 nan 0.000 0.444 126 G N 5.670 114.388 108.800 -0.137 0.000 2.470 126 G HA2 0.687 4.646 3.960 -0.001 0.000 0.320 126 G HA3 0.687 4.646 3.960 -0.001 0.000 0.320 126 G C -0.899 174.077 174.900 0.126 0.000 1.245 126 G CA -0.545 44.557 45.100 0.003 0.000 0.935 126 G HN 0.535 nan 8.290 nan 0.000 0.476 127 V N 0.390 120.320 119.914 0.026 0.000 3.007 127 V HA 0.822 4.941 4.120 -0.001 0.000 0.311 127 V C 0.171 176.144 176.094 -0.201 0.000 1.120 127 V CA -0.973 61.314 62.300 -0.022 0.000 0.980 127 V CB 1.833 33.621 31.823 -0.058 0.000 1.033 127 V HN 0.946 nan 8.190 nan 0.000 0.429 128 N N 0.445 119.078 118.700 -0.111 0.000 2.869 128 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 128 N C -0.940 174.423 175.510 -0.245 0.000 1.104 128 N CA 0.850 53.804 53.050 -0.160 0.000 0.760 128 N CB -1.738 36.643 38.487 -0.177 0.000 1.108 128 N HN 0.780 nan 8.380 nan 0.000 0.555 129 F N 1.020 120.943 119.950 -0.044 0.000 2.438 129 F HA 0.380 4.906 4.527 -0.001 0.000 0.356 129 F C -1.315 174.461 175.800 -0.040 0.000 1.099 129 F CA -1.585 56.379 58.000 -0.060 0.000 1.185 129 F CB 0.508 39.439 39.000 -0.116 0.000 1.115 129 F HN -0.047 nan 8.300 nan 0.000 0.526 130 P HA 0.040 nan 4.420 nan 0.000 0.271 130 P C 0.519 177.853 177.300 0.057 0.000 1.216 130 P CA -0.009 63.130 63.100 0.064 0.000 0.776 130 P CB 0.904 32.627 31.700 0.038 0.000 0.881 131 S N 1.315 117.038 115.700 0.039 0.000 2.419 131 S HA -0.201 4.268 4.470 -0.001 0.000 0.233 131 S C 0.995 175.595 174.600 0.000 0.000 1.016 131 S CA 1.546 59.761 58.200 0.025 0.000 0.974 131 S CB -0.957 62.258 63.200 0.024 0.000 0.786 131 S HN 0.580 nan 8.310 nan 0.000 0.492 132 D N 0.768 121.164 120.400 -0.007 0.000 2.342 132 D HA 0.354 4.993 4.640 -0.001 0.000 0.221 132 D C 0.779 177.049 176.300 -0.050 0.000 1.101 132 D CA -0.086 53.899 54.000 -0.025 0.000 0.837 132 D CB -0.236 40.553 40.800 -0.018 0.000 0.938 132 D HN 0.443 nan 8.370 nan 0.000 0.508 133 G N 0.964 109.730 108.800 -0.057 0.000 2.528 133 G HA2 0.336 4.295 3.960 -0.001 0.000 0.289 133 G HA3 0.336 4.295 3.960 -0.001 0.000 0.289 133 G C -1.332 173.452 174.900 -0.193 0.000 1.192 133 G CA -1.419 43.608 45.100 -0.121 0.000 0.921 133 G HN -0.121 nan 8.290 nan 0.000 0.512 134 P HA -0.123 nan 4.420 nan 0.000 0.218 134 P C 1.912 179.044 177.300 -0.280 0.000 1.146 134 P CA 0.695 63.587 63.100 -0.346 0.000 0.813 134 P CB 0.130 31.485 31.700 -0.575 0.000 0.778 135 V N 0.096 119.834 119.914 -0.293 0.000 2.255 135 V HA -0.188 3.932 4.120 -0.001 0.000 0.243 135 V C 2.597 178.577 176.094 -0.190 0.000 1.038 135 V CA 1.809 63.947 62.300 -0.270 0.000 1.008 135 V CB -1.103 30.403 31.823 -0.529 0.000 0.645 135 V HN 0.026 nan 8.190 nan 0.000 0.449 136 M N -0.481 119.028 119.600 -0.151 0.000 2.492 136 M HA -0.000 4.479 4.480 -0.001 0.000 0.262 136 M C 1.775 178.029 176.300 -0.076 0.000 1.090 136 M CA 1.099 56.351 55.300 -0.079 0.000 1.110 136 M CB -0.834 31.745 32.600 -0.034 0.000 1.407 136 M HN 0.351 nan 8.290 nan 0.000 0.470 137 Q N 0.699 120.439 119.800 -0.099 0.000 2.319 137 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 137 Q C -0.029 175.904 176.000 -0.112 0.000 0.896 137 Q CA 0.056 55.803 55.803 -0.093 0.000 0.942 137 Q CB 0.247 28.933 28.738 -0.088 0.000 1.083 137 Q HN 0.460 nan 8.270 nan 0.000 0.510 138 K N 0.967 121.284 120.400 -0.138 0.000 3.257 138 K HA -0.162 4.157 4.320 -0.001 0.000 0.270 138 K C 0.226 176.740 176.600 -0.145 0.000 0.984 138 K CA 0.283 56.471 56.287 -0.164 0.000 0.739 138 K CB -0.558 31.832 32.500 -0.184 0.000 1.351 138 K HN 0.007 nan 8.250 nan 0.000 0.463 139 K N -0.009 120.307 120.400 -0.140 0.000 2.372 139 K HA 0.019 4.338 4.320 -0.001 0.000 0.200 139 K C 0.720 177.255 176.600 -0.110 0.000 1.022 139 K CA 0.486 56.703 56.287 -0.116 0.000 1.125 139 K CB 0.654 33.085 32.500 -0.116 0.000 0.855 139 K HN 0.545 nan 8.250 nan 0.000 0.524 140 T N -1.148 113.332 114.554 -0.123 0.000 2.910 140 T HA 0.421 4.770 4.350 -0.001 0.000 0.293 140 T C 0.699 175.342 174.700 -0.093 0.000 1.015 140 T CA -0.482 61.552 62.100 -0.110 0.000 1.094 140 T CB 1.062 69.849 68.868 -0.134 0.000 0.968 140 T HN 0.030 nan 8.240 nan 0.000 0.521 141 L N 2.328 123.508 121.223 -0.071 0.000 3.186 141 L HA 0.523 4.862 4.340 -0.001 0.000 0.292 141 L C 1.075 177.947 176.870 0.003 0.000 1.303 141 L CA -0.497 54.331 54.840 -0.021 0.000 0.940 141 L CB -0.354 41.699 42.059 -0.010 0.000 1.358 141 L HN 1.291 nan 8.230 nan 0.000 0.581 142 G N -0.766 108.012 108.800 -0.036 0.000 2.730 142 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 142 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 142 G C -1.005 173.870 174.900 -0.042 0.000 1.343 142 G CA -0.883 44.224 45.100 0.012 0.000 0.826 142 G HN 0.182 nan 8.290 nan 0.000 0.582 143 W N 0.675 122.066 121.300 0.151 0.000 2.237 143 W HA 0.565 5.225 4.660 -0.001 0.000 0.335 143 W C 0.973 177.559 176.519 0.111 0.000 1.230 143 W CA -0.507 56.913 57.345 0.126 0.000 1.253 143 W CB 0.637 30.148 29.460 0.084 0.000 1.129 143 W HN 0.511 nan 8.180 nan 0.000 0.590 144 E N 2.557 122.978 120.200 0.368 0.000 2.392 144 E HA 0.133 4.482 4.350 -0.001 0.000 0.259 144 E C -1.860 174.854 176.600 0.190 0.000 1.108 144 E CA -1.463 55.079 56.400 0.237 0.000 0.916 144 E CB -0.342 29.462 29.700 0.173 0.000 0.989 144 E HN -0.003 nan 8.360 nan 0.000 0.432 145 P HA 0.011 nan 4.420 nan 0.000 0.271 145 P C -0.444 176.860 177.300 0.006 0.000 1.233 145 P CA -0.029 63.105 63.100 0.057 0.000 0.789 145 P CB 0.581 32.310 31.700 0.049 0.000 0.951 146 S N -1.208 114.460 115.700 -0.052 0.000 2.607 146 S HA 0.709 5.178 4.470 -0.001 0.000 0.273 146 S C -1.182 173.358 174.600 -0.099 0.000 1.148 146 S CA -0.576 57.565 58.200 -0.099 0.000 0.833 146 S CB 1.359 64.432 63.200 -0.213 0.000 1.130 146 S HN 0.300 nan 8.310 nan 0.000 0.470 147 T N 1.429 115.930 114.554 -0.087 0.000 2.879 147 T HA 0.497 4.846 4.350 -0.001 0.000 0.290 147 T C -1.279 173.409 174.700 -0.019 0.000 0.993 147 T CA -0.518 61.552 62.100 -0.050 0.000 0.975 147 T CB 1.528 70.365 68.868 -0.053 0.000 0.981 147 T HN 0.727 nan 8.240 nan 0.000 0.439 148 E N 2.258 122.440 120.200 -0.029 0.000 2.175 148 E HA 0.349 4.698 4.350 -0.001 0.000 0.278 148 E C -0.377 176.178 176.600 -0.075 0.000 0.969 148 E CA -0.926 55.422 56.400 -0.088 0.000 0.796 148 E CB 0.852 30.451 29.700 -0.168 0.000 1.104 148 E HN 0.268 nan 8.360 nan 0.000 0.395 149 R N 5.138 125.555 120.500 -0.138 0.000 2.207 149 R HA 0.281 4.621 4.340 -0.001 0.000 0.334 149 R C -1.422 174.591 176.300 -0.479 0.000 1.013 149 R CA -0.411 55.439 56.100 -0.417 0.000 0.858 149 R CB -0.205 29.976 30.300 -0.199 0.000 1.094 149 R HN 0.412 nan 8.270 nan 0.000 0.457 150 L N 5.620 126.379 121.223 -0.773 0.000 2.303 150 L HA 0.680 5.019 4.340 -0.001 0.000 0.266 150 L C -0.740 175.758 176.870 -0.619 0.000 1.011 150 L CA -0.911 53.489 54.840 -0.734 0.000 0.818 150 L CB 1.240 42.727 42.059 -0.953 0.000 1.326 150 L HN 0.633 nan 8.230 nan 0.000 0.435 151 Y N -1.598 118.462 120.300 -0.400 0.000 2.732 151 Y HA 0.705 5.254 4.550 -0.001 0.000 0.342 151 Y C -3.219 172.620 175.900 -0.102 0.000 1.203 151 Y CA -2.230 55.753 58.100 -0.195 0.000 1.092 151 Y CB 0.710 39.088 38.460 -0.137 0.000 1.345 151 Y HN 0.361 nan 8.280 nan 0.000 0.458 152 P HA 0.587 nan 4.420 nan 0.000 0.286 152 P C -1.272 176.114 177.300 0.143 0.000 1.261 152 P CA -0.309 62.785 63.100 -0.010 0.000 0.821 152 P CB 2.184 33.889 31.700 0.010 0.000 1.013 153 R N 1.699 122.229 120.500 0.050 0.000 2.633 153 R HA 0.287 4.626 4.340 -0.001 0.000 0.256 153 R C -0.959 175.363 176.300 0.037 0.000 1.131 153 R CA -0.072 56.094 56.100 0.111 0.000 0.994 153 R CB -0.183 30.274 30.300 0.261 0.000 1.261 153 R HN 0.473 nan 8.270 nan 0.000 0.446 154 D N 3.272 123.695 120.400 0.038 0.000 2.772 154 D HA -0.148 4.492 4.640 -0.001 0.000 0.233 154 D C 0.724 177.034 176.300 0.015 0.000 1.143 154 D CA 2.957 56.971 54.000 0.023 0.000 0.700 154 D CB -1.066 39.746 40.800 0.020 0.000 1.076 154 D HN 1.368 nan 8.370 nan 0.000 0.430 155 G N -2.378 106.430 108.800 0.013 0.000 2.159 155 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.256 155 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.256 155 G C 0.506 175.416 174.900 0.018 0.000 0.977 155 G CA 0.982 46.094 45.100 0.020 0.000 0.652 155 G HN 1.588 nan 8.290 nan 0.000 0.531 156 V N -3.434 116.461 119.914 -0.032 0.000 3.103 156 V HA 0.928 5.047 4.120 -0.001 0.000 0.311 156 V C -0.400 175.552 176.094 -0.237 0.000 1.322 156 V CA -1.025 61.228 62.300 -0.078 0.000 1.063 156 V CB 1.927 33.765 31.823 0.025 0.000 1.090 156 V HN 1.134 nan 8.190 nan 0.000 0.462 157 L N 1.241 122.261 121.223 -0.339 0.000 2.317 157 L HA 0.795 5.134 4.340 -0.001 0.000 0.281 157 L C -0.286 176.470 176.870 -0.190 0.000 1.024 157 L CA 0.083 54.703 54.840 -0.366 0.000 0.810 157 L CB 1.208 42.931 42.059 -0.560 0.000 1.240 157 L HN 0.902 nan 8.230 nan 0.000 0.427 158 K N 2.903 123.041 120.400 -0.437 0.000 2.444 158 K HA 0.941 5.260 4.320 -0.001 0.000 0.252 158 K C -0.970 175.274 176.600 -0.594 0.000 0.993 158 K CA -0.930 55.068 56.287 -0.482 0.000 0.847 158 K CB 2.217 34.387 32.500 -0.550 0.000 1.340 158 K HN 0.827 nan 8.250 nan 0.000 0.446 159 G N 0.864 109.463 108.800 -0.335 0.000 2.632 159 G HA2 0.508 4.467 3.960 -0.001 0.000 0.292 159 G HA3 0.508 4.467 3.960 -0.001 0.000 0.292 159 G C -1.775 173.055 174.900 -0.118 0.000 1.465 159 G CA -0.535 44.420 45.100 -0.241 0.000 0.824 159 G HN 0.403 nan 8.290 nan 0.000 0.509 160 E N -0.858 119.286 120.200 -0.093 0.000 2.393 160 E HA 0.781 5.130 4.350 -0.001 0.000 0.273 160 E C -0.746 175.779 176.600 -0.124 0.000 0.918 160 E CA -0.630 55.718 56.400 -0.087 0.000 0.773 160 E CB 2.830 32.489 29.700 -0.067 0.000 1.275 160 E HN 0.567 nan 8.360 nan 0.000 0.451 161 I N 0.528 120.989 120.570 -0.181 0.000 2.722 161 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 161 I C -1.147 174.791 176.117 -0.298 0.000 1.267 161 I CA -0.904 60.268 61.300 -0.213 0.000 1.036 161 I CB 1.905 39.712 38.000 -0.322 0.000 1.281 161 I HN 0.462 nan 8.210 nan 0.000 0.423 162 H N 4.874 123.896 119.070 -0.079 0.000 2.820 162 H HA 0.366 4.921 4.556 -0.001 0.000 0.278 162 H C -0.624 174.650 175.328 -0.089 0.000 1.142 162 H CA -0.210 55.800 56.048 -0.063 0.000 1.346 162 H CB 0.560 30.300 29.762 -0.036 0.000 1.438 162 H HN 0.297 nan 8.280 nan 0.000 0.473 163 K N 1.741 122.121 120.400 -0.033 0.000 2.139 163 K HA 0.841 5.160 4.320 -0.001 0.000 0.243 163 K C -0.618 176.110 176.600 0.215 0.000 0.983 163 K CA -1.113 55.170 56.287 -0.006 0.000 0.890 163 K CB 1.913 34.208 32.500 -0.343 0.000 1.090 163 K HN 0.545 nan 8.250 nan 0.000 0.445 164 A N 1.790 124.832 122.820 0.370 0.000 2.488 164 A HA 0.490 4.809 4.320 -0.001 0.000 0.298 164 A C -1.326 176.458 177.584 0.333 0.000 1.044 164 A CA -0.755 51.477 52.037 0.326 0.000 0.693 164 A CB 0.805 19.913 19.000 0.180 0.000 1.272 164 A HN 0.578 nan 8.150 nan 0.000 0.402 165 L N 2.256 123.525 121.223 0.077 0.000 2.312 165 L HA 0.385 4.725 4.340 -0.001 0.000 0.281 165 L C 0.351 177.274 176.870 0.088 0.000 1.070 165 L CA -0.497 54.265 54.840 -0.131 0.000 0.805 165 L CB 1.496 43.351 42.059 -0.341 0.000 1.174 165 L HN 0.719 nan 8.230 nan 0.000 0.434 166 K N 3.598 124.016 120.400 0.029 0.000 2.202 166 K HA 0.559 4.878 4.320 -0.001 0.000 0.264 166 K C -0.891 175.658 176.600 -0.084 0.000 1.010 166 K CA -0.352 55.890 56.287 -0.075 0.000 0.940 166 K CB 0.844 33.310 32.500 -0.055 0.000 0.983 166 K HN 0.389 nan 8.250 nan 0.000 0.475 167 L N 1.828 122.973 121.223 -0.130 0.000 2.354 167 L HA 0.291 4.630 4.340 -0.001 0.000 0.269 167 L C 1.321 178.144 176.870 -0.079 0.000 1.005 167 L CA -0.831 53.958 54.840 -0.085 0.000 0.819 167 L CB 1.742 43.763 42.059 -0.063 0.000 1.311 167 L HN 0.650 nan 8.230 nan 0.000 0.423 168 K N 1.795 122.157 120.400 -0.063 0.000 2.000 168 K HA -0.160 4.159 4.320 -0.001 0.000 0.218 168 K C 1.112 177.688 176.600 -0.040 0.000 1.053 168 K CA 1.925 58.184 56.287 -0.047 0.000 0.946 168 K CB -0.207 32.266 32.500 -0.045 0.000 0.723 168 K HN 0.850 nan 8.250 nan 0.000 0.446 169 G N 0.198 108.974 108.800 -0.039 0.000 3.741 169 G HA2 0.431 4.391 3.960 -0.001 0.000 0.263 169 G HA3 0.431 4.391 3.960 -0.001 0.000 0.263 169 G C -0.212 174.667 174.900 -0.035 0.000 1.175 169 G CA 0.142 45.224 45.100 -0.030 0.000 1.642 169 G HN 0.638 nan 8.290 nan 0.000 0.644 170 G N -0.919 107.850 108.800 -0.052 0.000 2.755 170 G HA2 0.516 4.475 3.960 -0.001 0.000 0.686 170 G HA3 0.516 4.475 3.960 -0.001 0.000 0.686 170 G C 0.429 175.272 174.900 -0.095 0.000 1.427 170 G CA -0.034 45.024 45.100 -0.071 0.000 0.873 170 G HN 2.371 nan 8.290 nan 0.000 0.580 171 G N -0.142 108.562 108.800 -0.160 0.000 2.541 171 G HA2 0.499 4.458 3.960 -0.001 0.000 0.686 171 G HA3 0.499 4.458 3.960 -0.001 0.000 0.686 171 G C -0.716 173.971 174.900 -0.355 0.000 1.286 171 G CA 0.462 45.481 45.100 -0.135 0.000 0.894 171 G HN 2.009 nan 8.290 nan 0.000 0.575 172 H N -1.509 117.614 119.070 0.089 0.000 2.834 172 H HA 0.705 5.260 4.556 -0.001 0.000 0.369 172 H C -1.166 174.288 175.328 0.209 0.000 1.174 172 H CA -0.512 55.610 56.048 0.124 0.000 1.165 172 H CB 2.029 31.856 29.762 0.108 0.000 1.820 172 H HN 0.749 nan 8.280 nan 0.000 0.558 173 Y N 2.109 122.531 120.300 0.203 0.000 2.332 173 Y HA 0.397 4.946 4.550 -0.001 0.000 0.326 173 Y C -1.738 174.303 175.900 0.236 0.000 0.978 173 Y CA -1.125 57.084 58.100 0.182 0.000 1.205 173 Y CB 0.377 38.916 38.460 0.132 0.000 1.131 173 Y HN 0.476 nan 8.280 nan 0.000 0.462 174 L N 5.906 127.159 121.223 0.049 0.000 2.379 174 L HA 0.651 4.991 4.340 -0.001 0.000 0.269 174 L C -0.291 176.481 176.870 -0.164 0.000 1.084 174 L CA -0.883 53.959 54.840 0.003 0.000 0.802 174 L CB 1.399 43.500 42.059 0.070 0.000 1.175 174 L HN 0.790 nan 8.230 nan 0.000 0.448 175 C N 2.260 121.500 119.300 -0.099 0.000 2.811 175 C HA 0.321 4.780 4.460 -0.001 0.000 0.352 175 C C -0.515 174.415 174.990 -0.100 0.000 1.098 175 C CA -0.603 58.239 59.018 -0.293 0.000 1.295 175 C CB 1.536 28.875 27.740 -0.667 0.000 1.758 175 C HN 0.964 nan 8.230 nan 0.000 0.488 176 E N 3.759 123.881 120.200 -0.131 0.000 2.197 176 E HA 0.542 4.891 4.350 -0.001 0.000 0.281 176 E C -1.381 175.217 176.600 -0.002 0.000 0.995 176 E CA -0.334 56.001 56.400 -0.108 0.000 0.808 176 E CB 0.772 30.374 29.700 -0.163 0.000 1.093 176 E HN 0.578 nan 8.360 nan 0.000 0.394 177 F N 2.932 122.706 119.950 -0.293 0.000 2.422 177 F HA 0.418 4.944 4.527 -0.001 0.000 0.333 177 F C 0.172 175.839 175.800 -0.222 0.000 1.095 177 F CA -0.644 57.203 58.000 -0.254 0.000 1.038 177 F CB 1.508 40.347 39.000 -0.267 0.000 1.156 177 F HN 0.261 nan 8.300 nan 0.000 0.483 178 K N 2.312 122.666 120.400 -0.077 0.000 2.507 178 K HA 0.603 4.922 4.320 -0.001 0.000 0.252 178 K C -1.296 175.219 176.600 -0.141 0.000 0.943 178 K CA -0.692 55.539 56.287 -0.094 0.000 0.808 178 K CB 2.228 34.671 32.500 -0.096 0.000 1.142 178 K HN 0.519 nan 8.250 nan 0.000 0.426 179 S N 2.275 117.863 115.700 -0.188 0.000 2.536 179 S HA 0.615 5.084 4.470 -0.001 0.000 0.298 179 S C -0.636 173.688 174.600 -0.460 0.000 1.083 179 S CA -0.826 57.166 58.200 -0.346 0.000 0.995 179 S CB 1.175 64.067 63.200 -0.513 0.000 1.058 179 S HN 0.387 nan 8.310 nan 0.000 0.488 180 I N 2.238 122.533 120.570 -0.459 0.000 2.418 180 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 180 I C -1.455 174.470 176.117 -0.318 0.000 1.008 180 I CA -0.408 60.700 61.300 -0.320 0.000 1.104 180 I CB 0.897 38.815 38.000 -0.136 0.000 1.264 180 I HN 0.539 nan 8.210 nan 0.000 0.438 181 Y N 6.217 126.566 120.300 0.082 0.000 2.335 181 Y HA 0.730 5.279 4.550 -0.001 0.000 0.338 181 Y C -0.131 175.946 175.900 0.296 0.000 0.977 181 Y CA -0.829 57.416 58.100 0.241 0.000 1.114 181 Y CB 1.515 40.065 38.460 0.149 0.000 1.182 181 Y HN 0.362 nan 8.280 nan 0.000 0.463 182 M N 3.408 123.289 119.600 0.468 0.000 2.067 182 M HA 0.557 5.037 4.480 -0.001 0.000 0.286 182 M C -0.513 175.938 176.300 0.251 0.000 0.922 182 M CA -0.758 54.740 55.300 0.329 0.000 0.937 182 M CB 1.669 34.373 32.600 0.173 0.000 1.550 182 M HN 0.747 nan 8.290 nan 0.000 0.433 183 A N 2.634 125.543 122.820 0.148 0.000 2.477 183 A HA 0.238 4.557 4.320 -0.001 0.000 0.246 183 A C 0.716 178.278 177.584 -0.036 0.000 1.078 183 A CA -0.097 51.865 52.037 -0.125 0.000 0.770 183 A CB 0.312 19.034 19.000 -0.463 0.000 1.011 183 A HN 0.935 nan 8.150 nan 0.000 0.494 184 K N 0.607 120.969 120.400 -0.062 0.000 2.555 184 K HA -0.041 4.278 4.320 -0.001 0.000 0.193 184 K C 0.476 177.052 176.600 -0.041 0.000 1.032 184 K CA 1.138 57.400 56.287 -0.042 0.000 1.004 184 K CB -0.180 32.290 32.500 -0.050 0.000 0.804 184 K HN 0.789 nan 8.250 nan 0.000 0.496 185 K N -0.388 119.975 120.400 -0.061 0.000 2.533 185 K HA 0.393 4.712 4.320 -0.001 0.000 0.272 185 K C -3.206 173.374 176.600 -0.035 0.000 0.985 185 K CA -2.212 54.052 56.287 -0.039 0.000 0.876 185 K CB 1.150 33.626 32.500 -0.040 0.000 1.452 185 K HN -0.377 nan 8.250 nan 0.000 0.439 186 P HA 0.006 nan 4.420 nan 0.000 0.263 186 P C -0.945 176.354 177.300 -0.002 0.000 1.195 186 P CA -0.325 62.783 63.100 0.014 0.000 0.762 186 P CB 0.714 32.424 31.700 0.017 0.000 0.799 187 V N 0.538 120.468 119.914 0.027 0.000 3.120 187 V HA 0.435 4.554 4.120 -0.001 0.000 0.303 187 V C -0.544 175.621 176.094 0.118 0.000 1.238 187 V CA -1.483 60.827 62.300 0.016 0.000 1.008 187 V CB 2.117 33.870 31.823 -0.116 0.000 1.064 187 V HN 0.327 nan 8.190 nan 0.000 0.434 188 K N 2.902 123.352 120.400 0.084 0.000 2.437 188 K HA 0.267 4.586 4.320 -0.001 0.000 0.277 188 K C -0.543 176.141 176.600 0.140 0.000 1.073 188 K CA 0.006 56.346 56.287 0.087 0.000 1.105 188 K CB -0.055 32.473 32.500 0.046 0.000 0.881 188 K HN 0.710 nan 8.250 nan 0.000 0.475 189 L N 7.597 128.873 121.223 0.089 0.000 2.371 189 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 189 L C -1.488 175.378 176.870 -0.006 0.000 1.124 189 L CA -1.821 53.020 54.840 0.001 0.000 0.816 189 L CB 0.740 42.769 42.059 -0.051 0.000 1.129 189 L HN 0.733 nan 8.230 nan 0.000 0.448 190 P HA 0.278 nan 4.420 nan 0.000 0.302 190 P C -0.203 177.128 177.300 0.053 0.000 1.307 190 P CA -0.389 62.699 63.100 -0.020 0.000 0.754 190 P CB 0.702 32.346 31.700 -0.093 0.000 1.298 191 G N -1.576 107.282 108.800 0.097 0.000 2.773 191 G HA2 0.270 4.229 3.960 -0.001 0.000 0.186 191 G HA3 0.270 4.229 3.960 -0.001 0.000 0.186 191 G C -1.350 173.750 174.900 0.332 0.000 1.411 191 G CA -0.450 44.765 45.100 0.192 0.000 1.054 191 G HN 0.508 nan 8.290 nan 0.000 0.579 192 Y N 1.060 121.478 120.300 0.196 0.000 2.367 192 Y HA 0.552 5.101 4.550 -0.001 0.000 0.342 192 Y C -0.463 175.542 175.900 0.176 0.000 0.979 192 Y CA -0.862 57.325 58.100 0.144 0.000 1.161 192 Y CB 0.464 38.962 38.460 0.062 0.000 1.155 192 Y HN 0.568 nan 8.280 nan 0.000 0.503 193 Y N 2.863 122.994 120.300 -0.282 0.000 2.967 193 Y HA 0.693 5.242 4.550 -0.002 0.000 0.311 193 Y C -2.268 173.291 175.900 -0.568 0.000 1.555 193 Y CA -2.264 55.694 58.100 -0.237 0.000 1.084 193 Y CB 0.946 39.331 38.460 -0.125 0.000 1.508 193 Y HN 0.382 nan 8.280 nan 0.000 0.457 194 Y N -0.485 119.756 120.300 -0.098 0.000 2.602 194 Y HA 0.742 5.291 4.550 -0.001 0.000 0.342 194 Y C -1.037 174.758 175.900 -0.175 0.000 1.029 194 Y CA -1.405 56.569 58.100 -0.210 0.000 1.080 194 Y CB 2.556 40.971 38.460 -0.074 0.000 1.284 194 Y HN 0.478 nan 8.280 nan 0.000 0.485 195 V N 2.167 122.059 119.914 -0.036 0.000 2.482 195 V HA 0.278 4.397 4.120 -0.001 0.000 0.295 195 V C -1.053 175.010 176.094 -0.050 0.000 1.026 195 V CA -0.993 61.270 62.300 -0.061 0.000 0.856 195 V CB 1.563 33.307 31.823 -0.132 0.000 1.001 195 V HN 0.689 nan 8.190 nan 0.000 0.424 196 D N 2.500 122.875 120.400 -0.042 0.000 2.264 196 D HA 0.709 5.348 4.640 -0.001 0.000 0.249 196 D C -0.242 176.023 176.300 -0.058 0.000 1.070 196 D CA 0.150 54.120 54.000 -0.051 0.000 0.912 196 D CB 1.990 42.765 40.800 -0.041 0.000 1.193 196 D HN 0.553 nan 8.370 nan 0.000 0.427 197 S N 0.862 116.523 115.700 -0.065 0.000 2.537 197 S HA 0.465 4.935 4.470 -0.001 0.000 0.270 197 S C -0.773 173.808 174.600 -0.032 0.000 1.142 197 S CA -0.912 57.249 58.200 -0.065 0.000 0.870 197 S CB 2.532 65.659 63.200 -0.121 0.000 1.112 197 S HN 0.363 nan 8.310 nan 0.000 0.466 198 K N 2.366 122.771 120.400 0.008 0.000 2.690 198 K HA 0.437 4.757 4.320 -0.001 0.000 0.243 198 K C -1.828 174.836 176.600 0.106 0.000 0.982 198 K CA -0.408 55.921 56.287 0.069 0.000 0.955 198 K CB 0.946 33.508 32.500 0.103 0.000 1.185 198 K HN 0.672 nan 8.250 nan 0.000 0.467 199 L N 4.537 125.833 121.223 0.121 0.000 2.272 199 L HA 0.460 4.799 4.340 -0.001 0.000 0.289 199 L C -1.161 175.870 176.870 0.268 0.000 1.032 199 L CA -0.275 54.667 54.840 0.171 0.000 0.810 199 L CB 0.771 42.915 42.059 0.141 0.000 1.205 199 L HN 0.625 nan 8.230 nan 0.000 0.422 200 D N 5.892 126.472 120.400 0.299 0.000 2.342 200 D HA 0.360 4.999 4.640 -0.001 0.000 0.243 200 D C -0.428 176.049 176.300 0.295 0.000 1.019 200 D CA -0.385 53.788 54.000 0.289 0.000 0.864 200 D CB 2.735 43.685 40.800 0.251 0.000 1.315 200 D HN 0.278 nan 8.370 nan 0.000 0.468 201 I N 2.297 123.033 120.570 0.277 0.000 2.281 201 I HA 0.018 4.187 4.170 -0.001 0.000 0.293 201 I C 1.925 178.150 176.117 0.181 0.000 1.085 201 I CA -0.079 61.375 61.300 0.256 0.000 1.257 201 I CB 0.128 38.306 38.000 0.298 0.000 1.430 201 I HN 0.407 nan 8.210 nan 0.000 0.489 202 T N 1.610 116.249 114.554 0.141 0.000 2.942 202 T HA 0.043 4.392 4.350 -0.001 0.000 0.265 202 T C 0.766 175.475 174.700 0.015 0.000 1.062 202 T CA 0.664 62.807 62.100 0.073 0.000 1.139 202 T CB 0.091 68.998 68.868 0.066 0.000 0.883 202 T HN 0.613 nan 8.240 nan 0.000 0.468 203 S N 0.308 116.006 115.700 -0.003 0.000 2.615 203 S HA 0.590 5.059 4.470 -0.001 0.000 0.268 203 S C -1.532 172.986 174.600 -0.138 0.000 1.146 203 S CA -1.045 57.084 58.200 -0.118 0.000 0.818 203 S CB 1.686 64.791 63.200 -0.158 0.000 1.111 203 S HN 1.006 nan 8.310 nan 0.000 0.465 204 H N -1.081 117.814 119.070 -0.291 0.000 3.068 204 H HA 0.707 5.263 4.556 -0.001 0.000 0.342 204 H C -0.732 174.340 175.328 -0.426 0.000 1.284 204 H CA -0.840 54.928 56.048 -0.467 0.000 1.181 204 H CB 0.012 29.265 29.762 -0.849 0.000 1.898 204 H HN 0.766 nan 8.280 nan 0.000 0.540 205 N N 0.182 118.711 118.700 -0.285 0.000 2.347 205 N HA 0.017 4.756 4.740 -0.001 0.000 0.253 205 N C 1.091 176.509 175.510 -0.153 0.000 1.274 205 N CA -0.019 52.899 53.050 -0.220 0.000 0.941 205 N CB 0.582 38.973 38.487 -0.159 0.000 1.200 205 N HN 0.949 nan 8.380 nan 0.000 0.514 206 E N -0.737 119.401 120.200 -0.104 0.000 2.068 206 E HA -0.298 4.051 4.350 -0.001 0.000 0.207 206 E C 0.287 176.889 176.600 0.003 0.000 1.032 206 E CA 2.308 58.684 56.400 -0.039 0.000 0.839 206 E CB -0.317 29.364 29.700 -0.032 0.000 0.758 206 E HN 0.816 nan 8.360 nan 0.000 0.457 207 D N -1.923 118.473 120.400 -0.006 0.000 2.424 207 D HA -0.061 4.578 4.640 -0.001 0.000 0.220 207 D C -0.500 175.870 176.300 0.117 0.000 1.150 207 D CA -0.572 53.467 54.000 0.064 0.000 0.831 207 D CB -0.646 40.164 40.800 0.016 0.000 0.981 207 D HN 0.369 nan 8.370 nan 0.000 0.500 208 Y N 0.017 120.239 120.300 -0.130 0.000 3.589 208 Y HA -0.284 4.265 4.550 -0.001 0.000 0.218 208 Y C 1.368 177.111 175.900 -0.261 0.000 1.234 208 Y CA 1.006 58.953 58.100 -0.255 0.000 1.576 208 Y CB -2.620 35.673 38.460 -0.278 0.000 1.487 208 Y HN 0.299 nan 8.280 nan 0.000 0.616 209 T N -4.341 110.154 114.554 -0.099 0.000 3.060 209 T HA 0.464 4.813 4.350 -0.001 0.000 0.249 209 T C 0.365 174.983 174.700 -0.135 0.000 1.079 209 T CA 0.495 62.548 62.100 -0.079 0.000 1.013 209 T CB 0.607 69.455 68.868 -0.033 0.000 0.975 209 T HN 0.035 nan 8.240 nan 0.000 0.518 210 V N 1.336 121.121 119.914 -0.215 0.000 2.686 210 V HA 0.670 4.789 4.120 -0.001 0.000 0.306 210 V C -1.001 174.895 176.094 -0.331 0.000 1.065 210 V CA -0.883 61.281 62.300 -0.227 0.000 0.894 210 V CB 2.242 33.970 31.823 -0.158 0.000 1.004 210 V HN 0.166 nan 8.190 nan 0.000 0.424 211 V N 3.403 123.098 119.914 -0.365 0.000 2.808 211 V HA 0.564 4.683 4.120 -0.001 0.000 0.308 211 V C -0.802 175.182 176.094 -0.183 0.000 1.099 211 V CA -0.687 61.375 62.300 -0.397 0.000 0.920 211 V CB 2.435 33.723 31.823 -0.892 0.000 1.014 211 V HN 0.868 nan 8.190 nan 0.000 0.425 212 E N 3.208 123.354 120.200 -0.090 0.000 2.199 212 E HA 0.587 4.936 4.350 -0.001 0.000 0.269 212 E C -1.224 175.436 176.600 0.101 0.000 0.899 212 E CA -0.599 55.802 56.400 0.001 0.000 0.772 212 E CB 2.805 32.498 29.700 -0.011 0.000 1.155 212 E HN 0.627 nan 8.360 nan 0.000 0.408 213 Q N 1.750 121.646 119.800 0.159 0.000 2.372 213 Q HA 0.423 4.762 4.340 -0.001 0.000 0.273 213 Q C -1.450 174.707 176.000 0.262 0.000 1.078 213 Q CA -0.909 55.042 55.803 0.247 0.000 0.806 213 Q CB 2.924 31.852 28.738 0.318 0.000 1.332 213 Q HN 0.539 nan 8.270 nan 0.000 0.435 214 Y N 0.703 121.087 120.300 0.141 0.000 2.373 214 Y HA 0.377 4.926 4.550 -0.001 0.000 0.336 214 Y C -1.311 174.656 175.900 0.112 0.000 0.979 214 Y CA -0.467 57.698 58.100 0.108 0.000 1.080 214 Y CB 1.754 40.266 38.460 0.085 0.000 1.190 214 Y HN 0.620 nan 8.280 nan 0.000 0.446 215 E N 6.462 126.347 120.200 -0.524 0.000 2.224 215 E HA 0.342 4.691 4.350 -0.001 0.000 0.265 215 E C -1.429 174.840 176.600 -0.552 0.000 0.878 215 E CA -1.079 55.101 56.400 -0.368 0.000 0.759 215 E CB 1.389 31.002 29.700 -0.146 0.000 1.164 215 E HN 0.780 nan 8.360 nan 0.000 0.414 216 R N 2.445 122.788 120.500 -0.261 0.000 2.346 216 R HA 0.372 4.711 4.340 -0.001 0.000 0.311 216 R C -1.271 175.002 176.300 -0.044 0.000 0.983 216 R CA -0.105 55.938 56.100 -0.095 0.000 0.880 216 R CB 1.556 31.914 30.300 0.096 0.000 1.100 216 R HN 0.456 nan 8.270 nan 0.000 0.453 217 T N 2.837 117.374 114.554 -0.028 0.000 3.335 217 T HA 0.278 4.628 4.350 -0.001 0.000 0.321 217 T C -1.523 173.172 174.700 -0.009 0.000 0.960 217 T CA -0.698 61.385 62.100 -0.028 0.000 1.034 217 T CB 0.956 69.797 68.868 -0.045 0.000 1.040 217 T HN 0.720 nan 8.240 nan 0.000 0.454 218 E N 2.698 122.886 120.200 -0.021 0.000 2.234 218 E HA 0.685 5.034 4.350 -0.001 0.000 0.266 218 E C -0.331 176.224 176.600 -0.074 0.000 0.877 218 E CA -1.148 55.232 56.400 -0.034 0.000 0.758 218 E CB 2.191 31.882 29.700 -0.015 0.000 1.170 218 E HN 0.826 nan 8.360 nan 0.000 0.415 219 A N 3.458 126.177 122.820 -0.168 0.000 2.304 219 A HA 0.768 5.087 4.320 -0.001 0.000 0.271 219 A C 0.020 177.501 177.584 -0.171 0.000 1.091 219 A CA -0.204 51.702 52.037 -0.219 0.000 0.812 219 A CB 0.452 19.035 19.000 -0.695 0.000 1.056 219 A HN 0.831 nan 8.150 nan 0.000 0.489 220 R N 0.147 120.596 120.500 -0.085 0.000 2.829 220 R HA 0.303 4.642 4.340 -0.001 0.000 0.283 220 R C -1.424 174.863 176.300 -0.021 0.000 1.013 220 R CA -0.952 55.090 56.100 -0.097 0.000 0.848 220 R CB 0.334 30.628 30.300 -0.010 0.000 1.291 220 R HN 0.711 nan 8.270 nan 0.000 0.496 221 H N 0.014 119.173 119.070 0.149 0.000 2.505 221 H HA 0.173 4.728 4.556 -0.001 0.000 0.358 221 H C -0.348 175.138 175.328 0.263 0.000 1.304 221 H CA -0.224 55.965 56.048 0.235 0.000 1.393 221 H CB 0.639 30.504 29.762 0.171 0.000 1.591 221 H HN 0.578 nan 8.280 nan 0.000 0.595 222 H N 0.486 119.806 119.070 0.417 0.000 2.897 222 H HA -0.030 4.525 4.556 -0.001 0.000 0.347 222 H C 1.157 176.538 175.328 0.088 0.000 1.068 222 H CA 0.038 56.196 56.048 0.184 0.000 1.426 222 H CB 0.438 30.330 29.762 0.216 0.000 1.410 222 H HN 0.407 nan 8.280 nan 0.000 0.597 223 L N 4.162 125.079 121.223 -0.511 0.000 2.265 223 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 223 L C 1.439 178.397 176.870 0.147 0.000 1.117 223 L CA 1.057 55.763 54.840 -0.224 0.000 0.782 223 L CB -0.336 41.509 42.059 -0.355 0.000 0.914 223 L HN 0.698 nan 8.230 nan 0.000 0.441 224 F N -0.855 119.160 119.950 0.109 0.000 2.776 224 F HA 0.144 4.670 4.527 -0.002 0.000 0.300 224 F C 1.276 177.184 175.800 0.180 0.000 1.116 224 F CA -0.825 57.294 58.000 0.199 0.000 1.375 224 F CB 0.280 39.444 39.000 0.273 0.000 1.109 224 F HN -0.019 nan 8.300 nan 0.000 0.585 225 L N 0.000 121.445 121.223 0.370 0.000 2.949 225 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.960 54.840 0.200 0.000 0.813 225 L CB 0.000 42.171 42.059 0.187 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502