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 1wtg_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKCFYTTDT DATA SEQUENCE ECDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.719 174.700 0.032 0.000 1.109 6 T CA 0.000 62.113 62.100 0.021 0.000 1.349 6 T CB 0.000 68.873 68.868 0.009 0.000 0.612 7 V N 1.054 121.005 119.914 0.061 0.000 2.789 7 V HA 0.842 4.962 4.120 0.000 0.000 0.311 7 V C 0.743 176.911 176.094 0.124 0.000 1.073 7 V CA -0.605 61.748 62.300 0.088 0.000 0.921 7 V CB 1.699 33.598 31.823 0.126 0.000 1.009 7 V HN 1.485 nan 8.190 nan 0.000 0.426 8 A N 3.099 125.975 122.820 0.094 0.000 2.425 8 A HA 0.755 5.075 4.320 0.000 0.000 0.249 8 A C 0.677 178.363 177.584 0.170 0.000 1.084 8 A CA 0.400 52.490 52.037 0.088 0.000 0.781 8 A CB 0.374 19.376 19.000 0.004 0.000 1.019 8 A HN 1.500 nan 8.150 nan 0.000 0.490 9 A N 1.064 123.937 122.820 0.088 0.000 2.448 9 A HA 0.565 4.885 4.320 0.000 0.000 0.239 9 A C -0.119 177.527 177.584 0.105 0.000 1.080 9 A CA 0.582 52.620 52.037 0.002 0.000 0.779 9 A CB -0.163 18.566 19.000 -0.452 0.000 1.026 9 A HN 1.756 nan 8.150 nan 0.000 0.499 10 Y N -2.345 117.971 120.300 0.027 0.000 2.655 10 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 10 Y C 0.025 175.952 175.900 0.046 0.000 1.154 10 Y CA -1.481 56.632 58.100 0.021 0.000 1.055 10 Y CB 0.813 39.287 38.460 0.024 0.000 1.295 10 Y HN 0.632 nan 8.280 nan 0.000 0.465 11 N N 0.280 119.100 118.700 0.200 0.000 2.740 11 N HA -0.170 4.570 4.740 0.000 0.000 0.248 11 N C -1.323 174.201 175.510 0.024 0.000 1.062 11 N CA 0.647 53.761 53.050 0.107 0.000 0.704 11 N CB -1.010 37.542 38.487 0.108 0.000 0.968 11 N HN 0.685 nan 8.380 nan 0.000 0.547 12 L N 0.770 122.002 121.223 0.015 0.000 2.534 12 L HA 0.108 4.449 4.340 0.000 0.000 0.271 12 L C 0.966 177.792 176.870 -0.072 0.000 1.178 12 L CA 1.097 55.910 54.840 -0.045 0.000 0.907 12 L CB 0.444 42.442 42.059 -0.101 0.000 1.164 12 L HN 0.073 nan 8.230 nan 0.000 0.482 13 T N 1.629 116.102 114.554 -0.135 0.000 2.893 13 T HA 0.436 4.786 4.350 0.000 0.000 0.291 13 T C -0.983 173.573 174.700 -0.240 0.000 1.028 13 T CA -0.523 61.520 62.100 -0.097 0.000 0.995 13 T CB 0.869 69.720 68.868 -0.027 0.000 1.051 13 T HN 0.280 nan 8.240 nan 0.000 0.470 14 W N 2.344 123.584 121.300 -0.100 0.000 2.361 14 W HA 0.516 5.176 4.660 0.000 0.000 0.309 14 W C 0.336 176.740 176.519 -0.193 0.000 1.122 14 W CA -0.814 56.379 57.345 -0.254 0.000 1.208 14 W CB 0.856 29.991 29.460 -0.541 0.000 1.246 14 W HN 0.079 nan 8.180 nan 0.000 0.490 15 K N 3.110 123.509 120.400 -0.001 0.000 2.473 15 K HA 0.373 4.693 4.320 0.000 0.000 0.246 15 K C -0.806 175.798 176.600 0.007 0.000 1.011 15 K CA -0.469 55.817 56.287 -0.001 0.000 0.984 15 K CB 1.664 34.140 32.500 -0.040 0.000 1.250 15 K HN 0.317 nan 8.250 nan 0.000 0.454 16 S N 1.514 117.239 115.700 0.043 0.000 2.594 16 S HA 0.600 5.071 4.470 0.000 0.000 0.296 16 S C -1.057 173.573 174.600 0.051 0.000 1.124 16 S CA -0.316 57.930 58.200 0.076 0.000 1.011 16 S CB 0.963 64.278 63.200 0.192 0.000 1.016 16 S HN 0.390 nan 8.310 nan 0.000 0.485 17 T N 4.834 119.398 114.554 0.017 0.000 2.937 17 T HA 0.416 4.766 4.350 0.000 0.000 0.297 17 T C -0.399 174.275 174.700 -0.045 0.000 0.991 17 T CA -0.706 61.378 62.100 -0.026 0.000 0.990 17 T CB 0.971 69.832 68.868 -0.011 0.000 0.991 17 T HN 0.739 nan 8.240 nan 0.000 0.440 18 N N 1.888 120.508 118.700 -0.134 0.000 2.708 18 N HA -0.206 4.534 4.740 0.000 0.000 0.249 18 N C 0.077 175.605 175.510 0.029 0.000 1.097 18 N CA 0.979 53.966 53.050 -0.104 0.000 0.710 18 N CB -1.223 37.283 38.487 0.032 0.000 1.032 18 N HN 0.838 nan 8.380 nan 0.000 0.551 19 F N -3.762 116.263 119.950 0.125 0.000 2.544 19 F HA -0.268 4.259 4.527 0.000 0.000 0.389 19 F C 0.942 176.805 175.800 0.104 0.000 0.588 19 F CA 1.070 59.147 58.000 0.127 0.000 1.461 19 F CB -1.425 37.633 39.000 0.097 0.000 1.995 19 F HN 0.074 nan 8.300 nan 0.000 0.282 20 K N 2.307 122.811 120.400 0.174 0.000 2.315 20 K HA 0.444 4.765 4.320 0.000 0.000 0.291 20 K C -0.370 176.291 176.600 0.102 0.000 1.074 20 K CA 0.496 56.850 56.287 0.112 0.000 0.936 20 K CB 0.405 32.935 32.500 0.049 0.000 1.049 20 K HN 0.138 nan 8.250 nan 0.000 0.471 21 T N 5.968 120.592 114.554 0.117 0.000 2.770 21 T HA 0.501 4.851 4.350 0.000 0.000 0.283 21 T C -0.195 174.533 174.700 0.047 0.000 0.988 21 T CA -0.563 61.596 62.100 0.097 0.000 0.957 21 T CB 0.316 69.287 68.868 0.171 0.000 0.930 21 T HN 0.437 nan 8.240 nan 0.000 0.443 22 I N 3.563 124.128 120.570 -0.009 0.000 2.466 22 I HA 0.387 4.557 4.170 0.000 0.000 0.289 22 I C -0.798 175.222 176.117 -0.162 0.000 1.026 22 I CA -1.102 60.154 61.300 -0.072 0.000 1.078 22 I CB 2.026 39.978 38.000 -0.079 0.000 1.249 22 I HN 0.365 nan 8.210 nan 0.000 0.429 23 L N 7.164 128.242 121.223 -0.242 0.000 2.305 23 L HA 0.441 4.781 4.340 0.000 0.000 0.281 23 L C -0.313 176.446 176.870 -0.184 0.000 1.085 23 L CA 0.511 55.117 54.840 -0.391 0.000 0.813 23 L CB 0.622 42.366 42.059 -0.525 0.000 1.157 23 L HN 0.552 nan 8.230 nan 0.000 0.436 24 E N 3.832 123.916 120.200 -0.194 0.000 2.299 24 E HA 0.637 4.987 4.350 0.000 0.000 0.265 24 E C -1.691 174.878 176.600 -0.050 0.000 0.911 24 E CA -0.549 55.707 56.400 -0.239 0.000 0.789 24 E CB 1.983 31.532 29.700 -0.252 0.000 1.246 24 E HN 0.665 nan 8.360 nan 0.000 0.427 25 W N -0.143 120.970 121.300 -0.311 0.000 2.895 25 W HA 0.512 5.172 4.660 0.001 0.000 0.377 25 W C -1.415 174.867 176.519 -0.396 0.000 1.191 25 W CA -0.671 56.459 57.345 -0.358 0.000 1.179 25 W CB 0.551 29.765 29.460 -0.410 0.000 1.469 25 W HN 0.273 nan 8.180 nan 0.000 0.577 26 E N 1.390 121.449 120.200 -0.235 0.000 2.378 26 E HA 0.553 4.903 4.350 0.000 0.000 0.265 26 E C -2.426 173.934 176.600 -0.400 0.000 0.932 26 E CA -1.977 54.130 56.400 -0.489 0.000 0.795 26 E CB 3.247 32.397 29.700 -0.916 0.000 1.296 26 E HN 0.157 nan 8.360 nan 0.000 0.438 27 P HA 0.238 nan 4.420 nan 0.000 0.328 27 P C -1.080 176.255 177.300 0.058 0.000 1.288 27 P CA -0.719 62.349 63.100 -0.052 0.000 0.786 27 P CB 0.809 32.619 31.700 0.183 0.000 1.388 28 K N 1.419 121.852 120.400 0.056 0.000 2.315 28 K HA 0.250 4.570 4.320 0.000 0.000 0.291 28 K C -1.846 174.829 176.600 0.125 0.000 1.074 28 K CA -1.839 54.485 56.287 0.061 0.000 0.936 28 K CB -1.247 31.268 32.500 0.025 0.000 1.049 28 K HN 0.384 nan 8.250 nan 0.000 0.471 29 P HA -0.108 nan 4.420 nan 0.000 0.257 29 P C -0.456 176.890 177.300 0.075 0.000 1.153 29 P CA 0.161 63.354 63.100 0.156 0.000 0.762 29 P CB 0.324 32.116 31.700 0.153 0.000 0.743 30 V N 4.565 124.514 119.914 0.058 0.000 2.327 30 V HA 0.222 4.342 4.120 0.000 0.000 0.272 30 V C 0.775 176.883 176.094 0.023 0.000 1.019 30 V CA -0.385 61.939 62.300 0.040 0.000 0.814 30 V CB -0.176 31.675 31.823 0.048 0.000 1.040 30 V HN 0.733 nan 8.190 nan 0.000 0.440 31 N N 2.416 121.122 118.700 0.011 0.000 2.952 31 N HA -0.166 4.575 4.740 0.000 0.000 0.245 31 N C -0.001 175.503 175.510 -0.011 0.000 1.029 31 N CA 0.952 54.004 53.050 0.003 0.000 0.870 31 N CB -0.402 38.091 38.487 0.009 0.000 1.121 31 N HN 0.929 nan 8.380 nan 0.000 0.559 32 Q N -0.609 119.165 119.800 -0.044 0.000 2.345 32 Q HA 0.698 5.038 4.340 0.000 0.000 0.275 32 Q C -0.630 175.230 176.000 -0.233 0.000 1.063 32 Q CA -0.985 54.752 55.803 -0.110 0.000 0.819 32 Q CB 2.447 31.100 28.738 -0.141 0.000 1.356 32 Q HN 0.063 nan 8.270 nan 0.000 0.418 33 V N -0.579 119.233 119.914 -0.170 0.000 3.177 33 V HA 0.734 4.854 4.120 0.000 0.000 0.319 33 V C -1.394 174.594 176.094 -0.177 0.000 1.125 33 V CA -0.561 61.672 62.300 -0.111 0.000 1.029 33 V CB 1.445 33.365 31.823 0.161 0.000 1.119 33 V HN 0.837 nan 8.190 nan 0.000 0.452 34 Y N -0.911 119.603 120.300 0.358 0.000 2.605 34 Y HA 0.828 5.378 4.550 0.000 0.000 0.343 34 Y C 0.199 176.251 175.900 0.253 0.000 1.036 34 Y CA -0.782 57.480 58.100 0.270 0.000 1.065 34 Y CB 2.541 41.129 38.460 0.213 0.000 1.288 34 Y HN 0.765 nan 8.280 nan 0.000 0.481 35 T N 1.481 116.219 114.554 0.307 0.000 3.032 35 T HA 0.530 4.881 4.350 0.000 0.000 0.312 35 T C -1.292 173.293 174.700 -0.192 0.000 1.078 35 T CA -0.626 61.525 62.100 0.085 0.000 1.028 35 T CB 1.351 70.333 68.868 0.190 0.000 1.091 35 T HN 0.345 nan 8.240 nan 0.000 0.457 36 V N 3.652 123.405 119.914 -0.269 0.000 2.612 36 V HA 0.554 4.674 4.120 0.000 0.000 0.301 36 V C -0.194 175.694 176.094 -0.344 0.000 1.046 36 V CA -0.729 61.344 62.300 -0.378 0.000 0.946 36 V CB 1.830 33.486 31.823 -0.279 0.000 1.003 36 V HN 0.793 nan 8.190 nan 0.000 0.459 37 Q N 2.985 122.570 119.800 -0.359 0.000 2.356 37 Q HA 0.674 5.014 4.340 0.000 0.000 0.270 37 Q C -1.186 174.902 176.000 0.147 0.000 1.058 37 Q CA -0.532 55.196 55.803 -0.124 0.000 0.802 37 Q CB 3.305 31.885 28.738 -0.264 0.000 1.303 37 Q HN 0.719 nan 8.270 nan 0.000 0.444 38 I N 0.960 121.678 120.570 0.248 0.000 2.828 38 I HA 0.679 4.850 4.170 0.000 0.000 0.302 38 I C -1.107 175.119 176.117 0.182 0.000 1.101 38 I CA -0.331 61.135 61.300 0.277 0.000 1.031 38 I CB 2.008 40.130 38.000 0.203 0.000 1.231 38 I HN 0.879 nan 8.210 nan 0.000 0.427 39 S N 2.644 118.372 115.700 0.047 0.000 2.636 39 S HA 0.568 5.038 4.470 0.000 0.000 0.266 39 S C -0.833 173.661 174.600 -0.176 0.000 1.147 39 S CA -0.515 57.550 58.200 -0.225 0.000 0.815 39 S CB 1.496 64.127 63.200 -0.948 0.000 1.119 39 S HN 0.754 nan 8.310 nan 0.000 0.470 40 T N -1.128 113.252 114.554 -0.290 0.000 2.945 40 T HA 0.521 4.871 4.350 0.000 0.000 0.286 40 T C 0.950 175.460 174.700 -0.317 0.000 1.025 40 T CA -0.790 61.105 62.100 -0.341 0.000 1.039 40 T CB 1.641 70.299 68.868 -0.351 0.000 1.068 40 T HN 0.870 nan 8.240 nan 0.000 0.497 41 K N 0.554 120.810 120.400 -0.241 0.000 2.127 41 K HA -0.138 4.182 4.320 0.000 0.000 0.208 41 K C 1.697 178.198 176.600 -0.166 0.000 1.047 41 K CA 1.628 57.809 56.287 -0.176 0.000 0.927 41 K CB -0.308 32.126 32.500 -0.109 0.000 0.716 41 K HN 0.531 nan 8.250 nan 0.000 0.450 42 S N -0.477 115.126 115.700 -0.161 0.000 2.540 42 S HA 0.188 4.658 4.470 0.000 0.000 0.218 42 S C 0.271 174.788 174.600 -0.138 0.000 0.977 42 S CA -0.093 58.033 58.200 -0.123 0.000 0.918 42 S CB 1.174 64.318 63.200 -0.092 0.000 0.806 42 S HN 0.476 nan 8.310 nan 0.000 0.496 43 G N 0.801 109.483 108.800 -0.198 0.000 2.488 43 G HA2 0.464 4.424 3.960 0.000 0.000 0.318 43 G HA3 0.464 4.424 3.960 0.000 0.000 0.318 43 G C -0.937 173.819 174.900 -0.239 0.000 1.188 43 G CA -0.541 44.452 45.100 -0.178 0.000 0.944 43 G HN 0.084 nan 8.290 nan 0.000 0.495 44 D N -0.741 119.576 120.400 -0.138 0.000 2.360 44 D HA 0.148 4.788 4.640 0.000 0.000 0.242 44 D C -0.395 175.822 176.300 -0.138 0.000 1.184 44 D CA 0.364 54.312 54.000 -0.087 0.000 0.930 44 D CB 0.752 41.568 40.800 0.026 0.000 1.161 44 D HN 0.321 nan 8.370 nan 0.000 0.447 45 W N 0.881 122.205 121.300 0.039 0.000 2.316 45 W HA 0.264 4.924 4.660 -0.000 0.000 0.311 45 W C 0.924 177.465 176.519 0.036 0.000 1.217 45 W CA -0.493 56.872 57.345 0.033 0.000 1.199 45 W CB 0.632 30.103 29.460 0.018 0.000 1.202 45 W HN -0.033 nan 8.180 nan 0.000 0.528 46 K N 2.369 122.916 120.400 0.245 0.000 2.244 46 K HA 0.480 4.800 4.320 0.000 0.000 0.260 46 K C -0.297 176.400 176.600 0.162 0.000 0.951 46 K CA -0.464 55.929 56.287 0.178 0.000 0.826 46 K CB 1.077 33.655 32.500 0.130 0.000 1.108 46 K HN 0.376 nan 8.250 nan 0.000 0.433 47 S N 2.947 118.757 115.700 0.183 0.000 2.586 47 S HA 0.423 4.893 4.470 0.000 0.000 0.274 47 S C -0.754 173.902 174.600 0.094 0.000 1.281 47 S CA -0.654 57.645 58.200 0.165 0.000 1.035 47 S CB 0.843 64.233 63.200 0.316 0.000 0.962 47 S HN 0.456 nan 8.310 nan 0.000 0.512 48 K N 0.066 120.308 120.400 -0.263 0.000 2.536 48 K HA 0.369 4.689 4.320 0.000 0.000 0.269 48 K C -0.727 175.400 176.600 -0.789 0.000 0.965 48 K CA -0.780 55.143 56.287 -0.607 0.000 0.860 48 K CB 1.356 33.700 32.500 -0.260 0.000 1.423 48 K HN 0.790 nan 8.250 nan 0.000 0.438 49 C N 1.736 120.530 119.300 -0.844 0.000 3.727 49 C HA -0.160 4.300 4.460 0.000 0.000 0.293 49 C C 0.233 174.997 174.990 -0.376 0.000 1.339 49 C CA -0.167 58.577 59.018 -0.456 0.000 2.150 49 C CB -2.960 24.697 27.740 -0.138 0.000 1.383 49 C HN 0.549 nan 8.230 nan 0.000 0.614 50 F N 0.129 120.054 119.950 -0.041 0.000 2.590 50 F HA 0.325 4.852 4.527 0.000 0.000 0.389 50 F C 1.118 176.876 175.800 -0.071 0.000 1.049 50 F CA 0.104 57.985 58.000 -0.200 0.000 1.199 50 F CB -0.456 38.428 39.000 -0.195 0.000 1.058 50 F HN 0.494 nan 8.300 nan 0.000 0.556 51 Y N 0.021 120.485 120.300 0.273 0.000 3.225 51 Y HA -0.294 4.256 4.550 0.000 0.000 0.211 51 Y C 0.958 176.970 175.900 0.187 0.000 1.223 51 Y CA 0.540 58.767 58.100 0.210 0.000 1.284 51 Y CB -2.413 36.121 38.460 0.124 0.000 1.367 51 Y HN 0.729 nan 8.280 nan 0.000 0.566 52 T N -0.364 114.373 114.554 0.305 0.000 2.910 52 T HA 0.398 4.748 4.350 0.000 0.000 0.293 52 T C 1.284 176.166 174.700 0.304 0.000 1.015 52 T CA 0.212 62.465 62.100 0.256 0.000 1.094 52 T CB 0.914 69.909 68.868 0.212 0.000 0.968 52 T HN 0.444 nan 8.240 nan 0.000 0.521 53 T N 0.554 115.235 114.554 0.212 0.000 3.069 53 T HA 0.226 4.576 4.350 0.000 0.000 0.252 53 T C 0.305 175.119 174.700 0.189 0.000 1.053 53 T CA -0.439 61.778 62.100 0.195 0.000 0.964 53 T CB 0.061 68.993 68.868 0.107 0.000 1.005 53 T HN 0.510 nan 8.240 nan 0.000 0.532 54 D N 3.022 123.498 120.400 0.128 0.000 2.371 54 D HA 0.216 4.857 4.640 0.000 0.000 0.242 54 D C 0.876 177.054 176.300 -0.203 0.000 1.218 54 D CA 0.264 54.235 54.000 -0.048 0.000 0.945 54 D CB 1.086 41.818 40.800 -0.113 0.000 1.137 54 D HN 0.387 nan 8.370 nan 0.000 0.464 55 T N -3.002 111.183 114.554 -0.614 0.000 3.308 55 T HA 0.334 4.684 4.350 0.000 0.000 0.270 55 T C 0.072 173.620 174.700 -1.921 0.000 0.992 55 T CA -0.665 60.538 62.100 -1.495 0.000 0.931 55 T CB -0.296 67.992 68.868 -0.966 0.000 1.142 55 T HN 0.541 nan 8.240 nan 0.000 0.525 56 E N -0.612 118.744 120.200 -1.406 0.000 2.412 56 E HA 0.625 4.975 4.350 0.000 0.000 0.279 56 E C -1.811 174.575 176.600 -0.357 0.000 0.984 56 E CA -1.331 54.569 56.400 -0.832 0.000 0.788 56 E CB 1.659 31.090 29.700 -0.448 0.000 1.277 56 E HN 0.162 nan 8.360 nan 0.000 0.455 57 C N 2.162 121.400 119.300 -0.103 0.000 2.705 57 C HA 0.387 4.848 4.460 0.000 0.000 0.369 57 C C -1.383 173.577 174.990 -0.049 0.000 1.069 57 C CA -0.581 58.436 59.018 -0.001 0.000 1.260 57 C CB 0.553 28.374 27.740 0.135 0.000 1.764 57 C HN 0.890 nan 8.230 nan 0.000 0.469 58 D N 3.677 124.046 120.400 -0.051 0.000 2.371 58 D HA 0.329 4.969 4.640 0.000 0.000 0.256 58 D C 0.472 176.759 176.300 -0.021 0.000 1.193 58 D CA 0.192 54.172 54.000 -0.033 0.000 0.881 58 D CB 0.682 41.469 40.800 -0.022 0.000 1.143 58 D HN 0.661 nan 8.370 nan 0.000 0.473 59 L N 3.250 124.476 121.223 0.005 0.000 3.014 59 L HA 0.117 4.457 4.340 0.000 0.000 0.263 59 L C 1.833 178.724 176.870 0.035 0.000 1.207 59 L CA -0.200 54.654 54.840 0.023 0.000 1.017 59 L CB 0.257 42.357 42.059 0.068 0.000 1.360 59 L HN 0.392 nan 8.230 nan 0.000 0.560 60 T N -0.266 114.318 114.554 0.049 0.000 2.635 60 T HA -0.195 4.155 4.350 0.000 0.000 0.267 60 T C 1.309 176.040 174.700 0.052 0.000 1.040 60 T CA 1.896 64.040 62.100 0.073 0.000 1.156 60 T CB -0.087 68.832 68.868 0.085 0.000 0.863 60 T HN 0.315 nan 8.240 nan 0.000 0.430 61 D N 0.724 121.150 120.400 0.044 0.000 2.221 61 D HA -0.083 4.557 4.640 0.000 0.000 0.204 61 D C 2.274 178.583 176.300 0.015 0.000 0.982 61 D CA 0.830 54.852 54.000 0.038 0.000 0.857 61 D CB -0.143 40.681 40.800 0.041 0.000 0.934 61 D HN 0.410 nan 8.370 nan 0.000 0.475 62 E N 0.371 120.566 120.200 -0.008 0.000 2.060 62 E HA -0.055 4.295 4.350 0.000 0.000 0.189 62 E C 2.426 178.950 176.600 -0.126 0.000 0.974 62 E CA 0.287 56.667 56.400 -0.032 0.000 0.808 62 E CB -0.435 29.248 29.700 -0.029 0.000 0.768 62 E HN 0.462 nan 8.360 nan 0.000 0.453 63 I N 0.015 120.436 120.570 -0.248 0.000 2.493 63 I HA -0.145 4.025 4.170 0.000 0.000 0.254 63 I C 2.191 178.253 176.117 -0.093 0.000 1.160 63 I CA 0.873 61.917 61.300 -0.426 0.000 1.445 63 I CB -0.968 36.823 38.000 -0.348 0.000 1.086 63 I HN -0.047 nan 8.210 nan 0.000 0.433 64 V N -1.247 118.647 119.914 -0.034 0.000 3.305 64 V HA -0.010 4.110 4.120 0.000 0.000 0.269 64 V C 2.198 178.264 176.094 -0.047 0.000 1.157 64 V CA 1.111 63.378 62.300 -0.054 0.000 1.157 64 V CB -1.407 30.404 31.823 -0.019 0.000 0.772 64 V HN 0.440 nan 8.190 nan 0.000 0.498 65 K N 0.649 121.050 120.400 0.001 0.000 2.209 65 K HA -0.048 4.272 4.320 0.000 0.000 0.204 65 K C 0.532 177.141 176.600 0.015 0.000 1.048 65 K CA 1.406 57.702 56.287 0.015 0.000 0.940 65 K CB 0.010 32.541 32.500 0.050 0.000 0.729 65 K HN 0.570 nan 8.250 nan 0.000 0.451 66 D N -0.377 120.061 120.400 0.064 0.000 2.362 66 D HA -0.020 4.621 4.640 0.000 0.000 0.232 66 D C 0.535 176.887 176.300 0.087 0.000 1.329 66 D CA -0.153 53.865 54.000 0.030 0.000 0.944 66 D CB 1.089 41.903 40.800 0.024 0.000 1.471 66 D HN -0.107 nan 8.370 nan 0.000 0.533 67 V N 1.668 121.561 119.914 -0.035 0.000 2.867 67 V HA -0.027 4.093 4.120 0.000 0.000 0.260 67 V C 1.523 177.657 176.094 0.067 0.000 1.099 67 V CA 1.119 63.425 62.300 0.011 0.000 1.122 67 V CB -0.456 31.233 31.823 -0.223 0.000 0.708 67 V HN 0.274 nan 8.190 nan 0.000 0.490 68 K N -0.343 120.024 120.400 -0.056 0.000 2.393 68 K HA 0.174 4.494 4.320 0.000 0.000 0.193 68 K C 0.856 177.392 176.600 -0.107 0.000 1.026 68 K CA -0.131 56.093 56.287 -0.104 0.000 1.064 68 K CB 0.105 32.456 32.500 -0.249 0.000 0.833 68 K HN 0.499 nan 8.250 nan 0.000 0.521 69 Q N 0.677 120.405 119.800 -0.120 0.000 2.382 69 Q HA 0.126 4.466 4.340 0.000 0.000 0.229 69 Q C -0.252 175.537 176.000 -0.351 0.000 1.006 69 Q CA 0.493 56.115 55.803 -0.302 0.000 0.916 69 Q CB 1.335 29.756 28.738 -0.529 0.000 1.235 69 Q HN -0.077 nan 8.270 nan 0.000 0.512 70 T N 2.329 116.639 114.554 -0.406 0.000 2.756 70 T HA 0.455 4.805 4.350 0.000 0.000 0.290 70 T C -0.849 173.631 174.700 -0.367 0.000 0.985 70 T CA -0.290 61.642 62.100 -0.279 0.000 0.955 70 T CB 0.003 68.771 68.868 -0.167 0.000 0.930 70 T HN 0.202 nan 8.240 nan 0.000 0.451 71 Y N 2.185 122.445 120.300 -0.066 0.000 2.419 71 Y HA 0.720 5.270 4.550 0.001 0.000 0.328 71 Y C -0.096 175.863 175.900 0.099 0.000 1.162 71 Y CA -1.367 56.738 58.100 0.009 0.000 1.174 71 Y CB 1.148 39.650 38.460 0.070 0.000 1.228 71 Y HN 0.399 nan 8.280 nan 0.000 0.473 72 L N 1.975 123.385 121.223 0.312 0.000 2.381 72 L HA 0.932 5.272 4.340 0.000 0.000 0.268 72 L C -1.015 176.147 176.870 0.488 0.000 0.997 72 L CA -0.640 54.433 54.840 0.389 0.000 0.818 72 L CB 1.693 43.921 42.059 0.282 0.000 1.310 72 L HN 0.734 nan 8.230 nan 0.000 0.416 73 A N 4.428 127.558 122.820 0.518 0.000 2.469 73 A HA 1.012 5.332 4.320 0.000 0.000 0.299 73 A C -1.317 176.374 177.584 0.177 0.000 1.098 73 A CA -0.733 51.509 52.037 0.341 0.000 0.737 73 A CB 1.677 20.778 19.000 0.169 0.000 1.312 73 A HN 0.765 nan 8.150 nan 0.000 0.414 74 R N -0.066 120.425 120.500 -0.015 0.000 2.668 74 R HA 0.704 5.044 4.340 0.000 0.000 0.272 74 R C -2.093 173.990 176.300 -0.361 0.000 1.019 74 R CA -0.728 55.298 56.100 -0.123 0.000 0.894 74 R CB 1.573 31.816 30.300 -0.095 0.000 1.228 74 R HN 0.333 nan 8.270 nan 0.000 0.460 75 V N 3.273 122.984 119.914 -0.338 0.000 2.357 75 V HA 0.399 4.519 4.120 0.000 0.000 0.284 75 V C -0.643 175.384 176.094 -0.112 0.000 1.018 75 V CA -0.633 61.357 62.300 -0.516 0.000 0.841 75 V CB 0.859 32.047 31.823 -1.058 0.000 0.991 75 V HN 0.513 nan 8.190 nan 0.000 0.437 76 F N 2.208 122.017 119.950 -0.235 0.000 2.384 76 F HA 0.512 5.039 4.527 0.000 0.000 0.338 76 F C 0.918 176.520 175.800 -0.330 0.000 1.103 76 F CA -0.734 57.099 58.000 -0.279 0.000 1.157 76 F CB 1.377 40.170 39.000 -0.345 0.000 1.167 76 F HN 0.360 nan 8.300 nan 0.000 0.529 77 S N 2.877 118.441 115.700 -0.227 0.000 2.472 77 S HA 0.697 5.167 4.470 0.000 0.000 0.303 77 S C -1.432 172.871 174.600 -0.494 0.000 1.099 77 S CA -0.480 57.588 58.200 -0.220 0.000 1.077 77 S CB 1.001 64.204 63.200 0.004 0.000 1.031 77 S HN 0.346 nan 8.310 nan 0.000 0.487 78 Y N 2.062 122.368 120.300 0.011 0.000 2.512 78 Y HA 0.492 5.043 4.550 0.000 0.000 0.348 78 Y C -2.224 173.655 175.900 -0.037 0.000 0.990 78 Y CA -2.328 55.782 58.100 0.017 0.000 1.033 78 Y CB 1.116 39.624 38.460 0.081 0.000 1.259 78 Y HN 0.413 nan 8.280 nan 0.000 0.461 92 P HA 0.267 nan 4.420 nan 0.000 0.274 92 P C -0.416 176.796 177.300 -0.147 0.000 1.237 92 P CA -0.417 62.559 63.100 -0.206 0.000 0.793 92 P CB 0.774 32.260 31.700 -0.358 0.000 0.977 93 L N 1.922 123.082 121.223 -0.105 0.000 2.461 93 L HA 0.215 4.555 4.340 0.000 0.000 0.272 93 L C 0.306 177.199 176.870 0.038 0.000 1.197 93 L CA -0.092 54.714 54.840 -0.057 0.000 0.836 93 L CB -0.234 41.789 42.059 -0.060 0.000 1.105 93 L HN 0.593 nan 8.230 nan 0.000 0.477 94 Y N 0.275 120.526 120.300 -0.081 0.000 2.750 94 Y HA 0.727 5.277 4.550 0.000 0.000 0.335 94 Y C -1.283 174.605 175.900 -0.020 0.000 1.252 94 Y CA -1.399 56.694 58.100 -0.011 0.000 1.064 94 Y CB 1.453 39.995 38.460 0.136 0.000 1.321 94 Y HN 0.432 nan 8.280 nan 0.000 0.451 95 E N 1.062 121.321 120.200 0.097 0.000 2.331 95 E HA 0.448 4.798 4.350 0.000 0.000 0.275 95 E C -1.877 174.796 176.600 0.121 0.000 0.895 95 E CA -0.691 55.708 56.400 -0.003 0.000 0.753 95 E CB 1.436 31.114 29.700 -0.036 0.000 1.216 95 E HN 0.657 nan 8.360 nan 0.000 0.434 96 N N 0.946 119.725 118.700 0.133 0.000 2.508 96 N HA 0.365 5.105 4.740 0.000 0.000 0.285 96 N C -0.566 175.019 175.510 0.125 0.000 1.144 96 N CA -0.283 52.873 53.050 0.176 0.000 0.978 96 N CB 1.463 40.086 38.487 0.226 0.000 1.180 96 N HN 0.583 nan 8.380 nan 0.000 0.484 97 S N 0.242 116.038 115.700 0.161 0.000 2.730 97 S HA 0.669 5.139 4.470 0.000 0.000 0.284 97 S C -2.581 172.220 174.600 0.335 0.000 1.153 97 S CA -1.105 57.203 58.200 0.180 0.000 0.995 97 S CB 1.219 64.488 63.200 0.116 0.000 1.058 97 S HN 0.230 nan 8.310 nan 0.000 0.552 98 P HA 0.297 nan 4.420 nan 0.000 0.274 98 P C -0.549 177.021 177.300 0.449 0.000 1.256 98 P CA -0.568 62.761 63.100 0.381 0.000 0.795 98 P CB 0.271 32.191 31.700 0.367 0.000 1.038 99 E N 0.036 120.389 120.200 0.255 0.000 2.390 99 E HA 0.259 4.609 4.350 0.000 0.000 0.261 99 E C -0.942 175.686 176.600 0.046 0.000 1.076 99 E CA 0.200 56.700 56.400 0.168 0.000 0.905 99 E CB 0.307 30.058 29.700 0.085 0.000 0.984 99 E HN 0.297 nan 8.360 nan 0.000 0.427 100 F N 1.011 120.768 119.950 -0.322 0.000 2.579 100 F HA 0.220 4.747 4.527 0.000 0.000 0.325 100 F C -0.980 174.660 175.800 -0.267 0.000 1.162 100 F CA -0.495 57.139 58.000 -0.610 0.000 0.946 100 F CB 1.753 39.695 39.000 -1.764 0.000 1.211 100 F HN 0.126 nan 8.300 nan 0.000 0.447 101 T N 8.707 122.796 114.554 -0.775 0.000 2.947 101 T HA 0.237 4.587 4.350 0.000 0.000 0.337 101 T C -1.987 172.284 174.700 -0.715 0.000 1.139 101 T CA -1.220 60.581 62.100 -0.499 0.000 0.992 101 T CB 1.314 70.038 68.868 -0.239 0.000 1.043 101 T HN 0.335 nan 8.240 nan 0.000 0.498 102 P HA -0.231 nan 4.420 nan 0.000 0.214 102 P C 1.170 178.563 177.300 0.156 0.000 1.172 102 P CA 1.105 64.081 63.100 -0.206 0.000 0.925 102 P CB 0.001 31.863 31.700 0.270 0.000 0.793 103 Y N -0.177 120.231 120.300 0.180 0.000 2.181 103 Y HA -0.197 4.353 4.550 0.001 0.000 0.284 103 Y C 1.968 178.006 175.900 0.231 0.000 1.179 103 Y CA 1.590 59.848 58.100 0.263 0.000 1.179 103 Y CB -0.825 37.691 38.460 0.094 0.000 0.973 103 Y HN -0.138 nan 8.280 nan 0.000 0.519 104 L N -1.183 120.105 121.223 0.109 0.000 2.477 104 L HA 0.058 4.398 4.340 0.000 0.000 0.220 104 L C 1.476 178.294 176.870 -0.086 0.000 1.106 104 L CA 0.676 55.517 54.840 0.001 0.000 0.851 104 L CB -0.052 42.010 42.059 0.005 0.000 0.994 104 L HN 0.141 nan 8.230 nan 0.000 0.462 105 E N -1.499 118.605 120.200 -0.160 0.000 2.474 105 E HA 0.048 4.398 4.350 0.000 0.000 0.215 105 E C 0.623 177.223 176.600 0.000 0.000 0.867 105 E CA -0.087 56.249 56.400 -0.107 0.000 1.135 105 E CB 0.697 30.303 29.700 -0.157 0.000 1.147 105 E HN 0.036 nan 8.360 nan 0.000 0.534 106 T N 2.090 116.622 114.554 -0.036 0.000 2.908 106 T HA 0.005 4.355 4.350 0.000 0.000 0.301 106 T C 0.206 174.839 174.700 -0.110 0.000 1.019 106 T CA -0.168 61.919 62.100 -0.022 0.000 1.152 106 T CB 0.070 68.740 68.868 -0.330 0.000 0.966 106 T HN -0.004 nan 8.240 nan 0.000 0.540 107 N N 4.441 123.110 118.700 -0.052 0.000 2.492 107 N HA 0.108 4.848 4.740 0.000 0.000 0.260 107 N C -0.172 175.270 175.510 -0.114 0.000 1.215 107 N CA -0.044 52.963 53.050 -0.071 0.000 0.923 107 N CB 0.583 39.054 38.487 -0.026 0.000 1.092 107 N HN 0.571 nan 8.380 nan 0.000 0.448 108 L N 1.443 122.592 121.223 -0.122 0.000 2.313 108 L HA 0.261 4.601 4.340 0.000 0.000 0.282 108 L C 1.574 178.416 176.870 -0.047 0.000 1.092 108 L CA -0.600 54.172 54.840 -0.113 0.000 0.831 108 L CB 0.398 42.358 42.059 -0.165 0.000 1.159 108 L HN 0.464 nan 8.230 nan 0.000 0.442 109 G N 2.203 110.994 108.800 -0.015 0.000 2.664 109 G HA2 0.025 3.985 3.960 0.000 0.000 0.242 109 G HA3 0.025 3.985 3.960 0.000 0.000 0.242 109 G C -0.251 174.668 174.900 0.032 0.000 1.225 109 G CA -0.402 44.703 45.100 0.009 0.000 0.849 109 G HN 0.708 nan 8.290 nan 0.000 0.581 110 Q N 0.841 120.661 119.800 0.033 0.000 2.255 110 Q HA 0.130 4.470 4.340 0.000 0.000 0.280 110 Q C -1.993 174.048 176.000 0.068 0.000 1.068 110 Q CA -1.033 54.799 55.803 0.049 0.000 0.911 110 Q CB 0.536 29.298 28.738 0.039 0.000 1.157 110 Q HN 0.206 nan 8.270 nan 0.000 0.380 111 P HA 0.183 nan 4.420 nan 0.000 0.275 111 P C -1.222 176.119 177.300 0.067 0.000 1.266 111 P CA -0.334 62.833 63.100 0.111 0.000 0.793 111 P CB 0.923 32.734 31.700 0.185 0.000 1.074 112 T N 0.763 115.337 114.554 0.034 0.000 2.928 112 T HA 0.435 4.785 4.350 0.000 0.000 0.296 112 T C -0.003 174.693 174.700 -0.006 0.000 1.000 112 T CA -0.403 61.709 62.100 0.020 0.000 0.989 112 T CB 0.331 69.204 68.868 0.008 0.000 1.005 112 T HN 0.181 nan 8.240 nan 0.000 0.442 113 I N 3.372 123.955 120.570 0.021 0.000 2.505 113 I HA 0.082 4.252 4.170 0.000 0.000 0.287 113 I C 1.815 177.900 176.117 -0.053 0.000 1.104 113 I CA 0.033 61.339 61.300 0.010 0.000 1.387 113 I CB 1.044 39.107 38.000 0.105 0.000 1.404 113 I HN 0.760 nan 8.210 nan 0.000 0.528 114 Q N 4.855 124.598 119.800 -0.095 0.000 2.137 114 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 114 Q C 0.294 176.165 176.000 -0.215 0.000 0.960 114 Q CA 1.036 56.762 55.803 -0.128 0.000 0.847 114 Q CB 0.432 29.103 28.738 -0.112 0.000 0.915 114 Q HN 0.891 nan 8.270 nan 0.000 0.448 115 S N -1.794 113.742 115.700 -0.274 0.000 2.660 115 S HA 0.511 4.981 4.470 0.000 0.000 0.264 115 S C -1.647 172.709 174.600 -0.407 0.000 1.131 115 S CA -0.812 57.093 58.200 -0.492 0.000 0.846 115 S CB 0.684 63.696 63.200 -0.313 0.000 1.151 115 S HN 0.341 nan 8.310 nan 0.000 0.486 116 F N -0.784 119.098 119.950 -0.115 0.000 2.683 116 F HA 0.695 5.222 4.527 0.000 0.000 0.333 116 F C -1.085 174.646 175.800 -0.114 0.000 1.160 116 F CA -0.907 56.991 58.000 -0.170 0.000 1.099 116 F CB 0.557 39.386 39.000 -0.285 0.000 1.344 116 F HN 0.902 nan 8.300 nan 0.000 0.534 117 E N 2.497 122.753 120.200 0.093 0.000 2.187 117 E HA 0.432 4.782 4.350 0.000 0.000 0.268 117 E C -1.400 175.218 176.600 0.029 0.000 0.896 117 E CA -0.992 55.444 56.400 0.061 0.000 0.766 117 E CB 2.751 32.454 29.700 0.004 0.000 1.142 117 E HN 0.798 nan 8.360 nan 0.000 0.408 118 Q N 2.577 122.398 119.800 0.036 0.000 2.256 118 Q HA 0.342 4.682 4.340 0.000 0.000 0.254 118 Q C -1.290 174.709 176.000 -0.002 0.000 0.916 118 Q CA -0.723 55.082 55.803 0.004 0.000 0.932 118 Q CB 1.462 30.210 28.738 0.017 0.000 1.207 118 Q HN 0.549 nan 8.270 nan 0.000 0.426 119 V N 5.235 125.140 119.914 -0.016 0.000 2.327 119 V HA 0.434 4.554 4.120 0.000 0.000 0.272 119 V C 0.748 176.834 176.094 -0.013 0.000 1.019 119 V CA 0.273 62.566 62.300 -0.012 0.000 0.814 119 V CB 0.196 32.008 31.823 -0.017 0.000 1.040 119 V HN 1.143 nan 8.190 nan 0.000 0.440 120 G N 4.515 113.312 108.800 -0.005 0.000 2.687 120 G HA2 -0.359 3.601 3.960 0.000 0.000 0.303 120 G HA3 -0.359 3.601 3.960 0.000 0.000 0.303 120 G C 0.953 175.850 174.900 -0.005 0.000 1.209 120 G CA 0.888 45.987 45.100 -0.002 0.000 0.968 120 G HN 0.943 nan 8.290 nan 0.000 0.549 121 T N 1.707 116.255 114.554 -0.010 0.000 3.174 121 T HA 0.525 4.875 4.350 0.000 0.000 0.269 121 T C 0.337 175.014 174.700 -0.038 0.000 1.017 121 T CA 1.021 63.113 62.100 -0.013 0.000 0.899 121 T CB -0.414 68.453 68.868 -0.002 0.000 1.077 121 T HN 0.574 nan 8.240 nan 0.000 0.552 122 K N 0.252 120.622 120.400 -0.050 0.000 2.482 122 K HA 0.728 5.049 4.320 0.000 0.000 0.257 122 K C -1.602 174.940 176.600 -0.096 0.000 0.969 122 K CA -0.968 55.272 56.287 -0.078 0.000 0.842 122 K CB 2.883 35.348 32.500 -0.057 0.000 1.359 122 K HN -0.097 nan 8.250 nan 0.000 0.441 123 V N 1.587 121.414 119.914 -0.146 0.000 2.588 123 V HA 0.247 4.367 4.120 0.000 0.000 0.304 123 V C -1.004 174.984 176.094 -0.177 0.000 1.042 123 V CA -0.958 61.243 62.300 -0.165 0.000 0.877 123 V CB 1.749 33.422 31.823 -0.251 0.000 0.996 123 V HN 0.738 nan 8.190 nan 0.000 0.425 124 N N 3.727 122.356 118.700 -0.117 0.000 2.462 124 N HA 0.408 5.148 4.740 0.000 0.000 0.242 124 N C -0.976 174.475 175.510 -0.099 0.000 1.010 124 N CA -0.198 52.794 53.050 -0.097 0.000 0.939 124 N CB 1.400 39.848 38.487 -0.064 0.000 1.127 124 N HN 0.409 nan 8.380 nan 0.000 0.509 125 V N 3.361 123.201 119.914 -0.124 0.000 2.364 125 V HA 0.347 4.468 4.120 0.000 0.000 0.272 125 V C 0.252 176.338 176.094 -0.014 0.000 1.036 125 V CA -0.502 61.740 62.300 -0.097 0.000 0.880 125 V CB 0.964 32.635 31.823 -0.253 0.000 0.991 125 V HN 0.645 nan 8.190 nan 0.000 0.460 126 T N 4.767 119.287 114.554 -0.056 0.000 2.829 126 T HA 0.535 4.885 4.350 0.000 0.000 0.282 126 T C -0.179 174.449 174.700 -0.120 0.000 0.990 126 T CA -0.355 61.681 62.100 -0.107 0.000 1.028 126 T CB 1.671 70.470 68.868 -0.115 0.000 0.951 126 T HN 0.341 nan 8.240 nan 0.000 0.460 127 V N 3.262 123.051 119.914 -0.208 0.000 2.394 127 V HA 0.288 4.408 4.120 0.000 0.000 0.282 127 V C 0.581 176.527 176.094 -0.246 0.000 1.031 127 V CA -0.948 61.183 62.300 -0.282 0.000 0.881 127 V CB 1.340 32.783 31.823 -0.633 0.000 0.982 127 V HN 0.889 nan 8.190 nan 0.000 0.451 128 E N 3.118 123.225 120.200 -0.154 0.000 2.480 128 E HA -0.085 4.265 4.350 0.000 0.000 0.258 128 E C -0.323 176.239 176.600 -0.064 0.000 0.984 128 E CA -0.217 56.130 56.400 -0.089 0.000 0.930 128 E CB 0.474 30.144 29.700 -0.051 0.000 0.936 128 E HN 0.724 nan 8.360 nan 0.000 0.466 129 D N 4.956 125.341 120.400 -0.025 0.000 2.608 129 D HA 0.004 4.644 4.640 0.000 0.000 0.224 129 D C -0.227 176.114 176.300 0.069 0.000 1.123 129 D CA -0.042 53.982 54.000 0.040 0.000 1.030 129 D CB -0.215 40.611 40.800 0.043 0.000 1.093 129 D HN 0.444 nan 8.370 nan 0.000 0.497 130 E N 1.536 121.783 120.200 0.077 0.000 2.508 130 E HA -0.085 4.265 4.350 0.000 0.000 0.266 130 E C 0.464 177.123 176.600 0.099 0.000 1.010 130 E CA -0.098 56.347 56.400 0.076 0.000 0.955 130 E CB 0.647 30.395 29.700 0.079 0.000 0.946 130 E HN 0.459 nan 8.360 nan 0.000 0.454 131 R N 1.275 121.819 120.500 0.073 0.000 2.543 131 R HA 0.387 4.728 4.340 0.000 0.000 0.268 131 R C -0.045 176.305 176.300 0.084 0.000 1.067 131 R CA -0.575 55.578 56.100 0.089 0.000 1.142 131 R CB 0.912 31.252 30.300 0.067 0.000 1.110 131 R HN 0.523 nan 8.270 nan 0.000 0.549 132 T N -1.770 112.866 114.554 0.137 0.000 2.883 132 T HA 0.271 4.622 4.350 0.000 0.000 0.284 132 T C 0.788 175.568 174.700 0.133 0.000 1.041 132 T CA -1.138 61.077 62.100 0.192 0.000 1.007 132 T CB 1.041 70.141 68.868 0.387 0.000 1.220 132 T HN 0.345 nan 8.240 nan 0.000 0.552 133 L N 0.916 122.252 121.223 0.188 0.000 2.599 133 L HA 0.243 4.583 4.340 0.000 0.000 0.230 133 L C 0.544 177.586 176.870 0.287 0.000 1.141 133 L CA 0.465 55.416 54.840 0.184 0.000 0.877 133 L CB -0.559 41.597 42.059 0.162 0.000 1.009 133 L HN 0.543 nan 8.230 nan 0.000 0.447 134 V N 1.776 121.799 119.914 0.182 0.000 2.446 134 V HA 0.048 4.168 4.120 0.000 0.000 0.276 134 V C 1.002 177.161 176.094 0.108 0.000 1.030 134 V CA -0.179 62.137 62.300 0.026 0.000 1.033 134 V CB 0.242 31.946 31.823 -0.198 0.000 0.993 134 V HN 0.308 nan 8.190 nan 0.000 0.477 135 R N 4.420 124.949 120.500 0.048 0.000 2.528 135 R HA 0.736 5.076 4.340 0.000 0.000 0.271 135 R C 0.105 176.360 176.300 -0.075 0.000 1.056 135 R CA -0.722 55.343 56.100 -0.059 0.000 1.117 135 R CB 0.985 31.216 30.300 -0.115 0.000 1.085 135 R HN 0.603 nan 8.270 nan 0.000 0.530 136 R N 1.745 122.183 120.500 -0.104 0.000 3.008 136 R HA 0.014 4.354 4.340 0.000 0.000 0.284 136 R C -1.377 174.873 176.300 -0.084 0.000 1.187 136 R CA -0.433 55.620 56.100 -0.078 0.000 1.139 136 R CB 0.426 30.691 30.300 -0.058 0.000 1.273 136 R HN 0.873 nan 8.270 nan 0.000 0.410 137 N N 2.736 121.390 118.700 -0.077 0.000 2.758 137 N HA -0.242 4.498 4.740 0.000 0.000 0.248 137 N C -0.291 175.165 175.510 -0.090 0.000 1.076 137 N CA 1.421 54.429 53.050 -0.069 0.000 0.696 137 N CB -1.416 37.040 38.487 -0.052 0.000 0.979 137 N HN 0.985 nan 8.380 nan 0.000 0.550 138 N N -2.126 116.501 118.700 -0.122 0.000 2.776 138 N HA -0.265 4.476 4.740 0.000 0.000 0.250 138 N C -0.877 174.503 175.510 -0.216 0.000 1.112 138 N CA 1.206 54.162 53.050 -0.157 0.000 0.733 138 N CB -0.725 37.700 38.487 -0.103 0.000 1.097 138 N HN 0.740 nan 8.380 nan 0.000 0.558 139 T N -3.225 111.178 114.554 -0.251 0.000 2.841 139 T HA 0.628 4.978 4.350 0.000 0.000 0.296 139 T C -0.710 173.803 174.700 -0.311 0.000 1.166 139 T CA -0.761 61.184 62.100 -0.259 0.000 1.007 139 T CB 1.171 69.985 68.868 -0.089 0.000 1.253 139 T HN 0.063 nan 8.240 nan 0.000 0.511 140 F N 1.228 121.184 119.950 0.011 0.000 2.405 140 F HA 0.531 5.058 4.527 0.000 0.000 0.355 140 F C 0.464 176.276 175.800 0.020 0.000 1.121 140 F CA -1.327 56.683 58.000 0.018 0.000 1.112 140 F CB 0.926 39.945 39.000 0.032 0.000 1.126 140 F HN 0.404 nan 8.300 nan 0.000 0.481 141 L N 3.103 124.438 121.223 0.187 0.000 2.439 141 L HA 0.248 4.589 4.340 0.000 0.000 0.269 141 L C 0.792 177.749 176.870 0.144 0.000 1.179 141 L CA -0.431 54.477 54.840 0.113 0.000 0.828 141 L CB 0.750 42.835 42.059 0.043 0.000 1.106 141 L HN 0.725 nan 8.230 nan 0.000 0.467 142 S N 1.733 117.507 115.700 0.124 0.000 2.645 142 S HA 0.138 4.608 4.470 0.000 0.000 0.266 142 S C 0.796 175.504 174.600 0.181 0.000 1.258 142 S CA -0.711 57.574 58.200 0.143 0.000 0.990 142 S CB 1.086 64.357 63.200 0.118 0.000 0.967 142 S HN 0.538 nan 8.310 nan 0.000 0.556 143 L N 0.448 121.807 121.223 0.227 0.000 2.131 143 L HA 0.040 4.380 4.340 0.000 0.000 0.210 143 L C 2.669 179.741 176.870 0.336 0.000 1.092 143 L CA 1.753 56.792 54.840 0.333 0.000 0.759 143 L CB -0.888 41.360 42.059 0.314 0.000 0.903 143 L HN 0.868 nan 8.230 nan 0.000 0.435 144 R N -0.136 120.506 120.500 0.236 0.000 2.073 144 R HA -0.115 4.225 4.340 0.000 0.000 0.229 144 R C 1.900 178.291 176.300 0.153 0.000 1.120 144 R CA 1.666 57.883 56.100 0.196 0.000 0.967 144 R CB -0.726 29.664 30.300 0.150 0.000 0.862 144 R HN 0.366 nan 8.270 nan 0.000 0.436 145 D N -0.353 120.117 120.400 0.115 0.000 2.123 145 D HA -0.148 4.493 4.640 0.000 0.000 0.196 145 D C 1.836 178.163 176.300 0.045 0.000 0.992 145 D CA 1.670 55.711 54.000 0.068 0.000 0.833 145 D CB -0.089 40.741 40.800 0.050 0.000 0.954 145 D HN 0.139 nan 8.370 nan 0.000 0.455 146 V N 0.195 120.130 119.914 0.036 0.000 2.283 146 V HA -0.173 3.947 4.120 0.000 0.000 0.243 146 V C 2.066 178.141 176.094 -0.032 0.000 1.039 146 V CA 1.297 63.546 62.300 -0.085 0.000 1.016 146 V CB -0.500 31.189 31.823 -0.223 0.000 0.650 146 V HN 0.044 nan 8.190 nan 0.000 0.449 147 F N 0.384 120.468 119.950 0.223 0.000 2.664 147 F HA 0.398 4.925 4.527 0.000 0.000 0.296 147 F C 1.938 177.829 175.800 0.152 0.000 1.125 147 F CA 0.564 58.685 58.000 0.201 0.000 1.444 147 F CB -0.920 38.087 39.000 0.012 0.000 1.114 147 F HN 0.279 nan 8.300 nan 0.000 0.576 148 G N 1.127 110.078 108.800 0.251 0.000 2.685 148 G HA2 -0.443 3.517 3.960 0.000 0.000 0.329 148 G HA3 -0.443 3.517 3.960 0.000 0.000 0.329 148 G C 1.385 176.369 174.900 0.140 0.000 1.271 148 G CA 0.912 46.107 45.100 0.159 0.000 1.003 148 G HN 0.334 nan 8.290 nan 0.000 0.549 149 K N 0.941 121.410 120.400 0.114 0.000 2.365 149 K HA 0.021 4.341 4.320 0.000 0.000 0.199 149 K C 1.702 178.347 176.600 0.075 0.000 1.045 149 K CA 1.015 57.350 56.287 0.079 0.000 0.962 149 K CB -0.061 32.476 32.500 0.062 0.000 0.759 149 K HN 0.414 nan 8.250 nan 0.000 0.469 150 D N 0.841 121.319 120.400 0.130 0.000 2.371 150 D HA -0.062 4.578 4.640 0.000 0.000 0.221 150 D C 0.167 176.438 176.300 -0.048 0.000 0.986 150 D CA 0.548 54.598 54.000 0.085 0.000 0.899 150 D CB 0.075 40.995 40.800 0.199 0.000 0.902 150 D HN 0.054 nan 8.370 nan 0.000 0.530 151 L N 1.230 122.425 121.223 -0.046 0.000 2.307 151 L HA 0.422 4.762 4.340 0.000 0.000 0.284 151 L C -0.491 176.268 176.870 -0.184 0.000 1.023 151 L CA -0.703 54.017 54.840 -0.201 0.000 0.810 151 L CB 1.233 43.183 42.059 -0.182 0.000 1.231 151 L HN -0.074 nan 8.230 nan 0.000 0.423 152 I N 0.817 121.224 120.570 -0.272 0.000 3.074 152 I HA 0.573 4.744 4.170 0.000 0.000 0.310 152 I C -1.764 174.170 176.117 -0.305 0.000 1.153 152 I CA -0.835 60.360 61.300 -0.175 0.000 0.993 152 I CB 2.358 40.325 38.000 -0.054 0.000 1.237 152 I HN 0.528 nan 8.210 nan 0.000 0.443 153 Y N 0.970 121.297 120.300 0.045 0.000 2.446 153 Y HA 0.627 5.177 4.550 0.000 0.000 0.345 153 Y C 0.144 176.304 175.900 0.433 0.000 0.984 153 Y CA -0.519 57.691 58.100 0.182 0.000 1.058 153 Y CB 2.411 40.950 38.460 0.132 0.000 1.220 153 Y HN 0.679 nan 8.280 nan 0.000 0.455 154 T N 1.270 116.130 114.554 0.510 0.000 2.823 154 T HA 0.640 4.990 4.350 0.000 0.000 0.279 154 T C -1.262 173.527 174.700 0.148 0.000 0.998 154 T CA -0.782 61.520 62.100 0.337 0.000 0.994 154 T CB 1.496 70.476 68.868 0.188 0.000 0.960 154 T HN 0.426 nan 8.240 nan 0.000 0.448 155 L N 3.260 124.362 121.223 -0.202 0.000 2.307 155 L HA 0.625 4.965 4.340 0.000 0.000 0.284 155 L C -1.450 175.484 176.870 0.107 0.000 1.023 155 L CA -1.042 53.591 54.840 -0.346 0.000 0.810 155 L CB 1.302 42.717 42.059 -1.074 0.000 1.231 155 L HN 0.833 nan 8.230 nan 0.000 0.423 156 Y N 6.582 126.928 120.300 0.076 0.000 2.686 156 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 156 Y C -1.395 174.608 175.900 0.171 0.000 0.996 156 Y CA -0.826 57.360 58.100 0.143 0.000 1.293 156 Y CB 0.265 38.807 38.460 0.136 0.000 1.092 156 Y HN 0.612 nan 8.280 nan 0.000 0.524 157 Y N 2.930 123.043 120.300 -0.311 0.000 2.659 157 Y HA 0.924 5.474 4.550 0.000 0.000 0.333 157 Y C -1.586 174.110 175.900 -0.340 0.000 1.064 157 Y CA -2.423 55.385 58.100 -0.486 0.000 1.141 157 Y CB 0.909 39.186 38.460 -0.306 0.000 1.316 157 Y HN 0.404 nan 8.280 nan 0.000 0.509 158 W N -0.354 120.745 121.300 -0.335 0.000 3.248 158 W HA 0.569 5.229 4.660 0.000 0.000 0.311 158 W C -1.885 174.409 176.519 -0.376 0.000 1.258 158 W CA -1.826 55.285 57.345 -0.389 0.000 1.191 158 W CB 1.220 30.448 29.460 -0.388 0.000 1.389 158 W HN 0.741 nan 8.180 nan 0.000 0.561 159 K N 2.632 122.888 120.400 -0.240 0.000 2.312 159 K HA 0.370 4.691 4.320 0.000 0.000 0.287 159 K C 0.333 176.805 176.600 -0.213 0.000 1.062 159 K CA -0.078 55.784 56.287 -0.708 0.000 0.934 159 K CB 1.234 33.344 32.500 -0.651 0.000 1.027 159 K HN 0.589 nan 8.250 nan 0.000 0.478 165 K N 1.529 121.851 120.400 -0.129 0.000 2.156 165 K HA 0.717 5.037 4.320 0.000 0.000 0.254 165 K C -0.321 176.131 176.600 -0.246 0.000 0.950 165 K CA -0.713 55.462 56.287 -0.187 0.000 0.849 165 K CB 2.462 34.929 32.500 -0.055 0.000 1.100 165 K HN 0.355 nan 8.250 nan 0.000 0.434 166 K N 0.860 120.991 120.400 -0.448 0.000 2.502 166 K HA 0.417 4.737 4.320 0.000 0.000 0.257 166 K C -1.062 175.295 176.600 -0.406 0.000 0.938 166 K CA -0.833 55.124 56.287 -0.549 0.000 0.819 166 K CB 2.370 34.186 32.500 -1.141 0.000 1.333 166 K HN 0.819 nan 8.250 nan 0.000 0.434 167 T N -1.901 112.613 114.554 -0.066 0.000 2.883 167 T HA 0.868 5.218 4.350 0.000 0.000 0.301 167 T C -1.241 173.594 174.700 0.225 0.000 1.158 167 T CA -0.920 61.271 62.100 0.152 0.000 1.007 167 T CB 2.031 70.991 68.868 0.153 0.000 1.186 167 T HN 0.685 nan 8.240 nan 0.000 0.499 168 A N 1.307 124.227 122.820 0.166 0.000 2.606 168 A HA 0.873 5.193 4.320 0.000 0.000 0.293 168 A C -1.413 176.295 177.584 0.208 0.000 1.082 168 A CA -1.101 51.026 52.037 0.150 0.000 0.685 168 A CB 1.650 20.703 19.000 0.089 0.000 1.284 168 A HN 0.886 nan 8.150 nan 0.000 0.408 169 K N 0.062 120.651 120.400 0.316 0.000 2.422 169 K HA 0.749 5.069 4.320 0.000 0.000 0.251 169 K C -1.241 175.564 176.600 0.342 0.000 0.933 169 K CA -0.533 55.984 56.287 0.384 0.000 0.798 169 K CB 2.459 35.082 32.500 0.205 0.000 1.238 169 K HN 0.686 nan 8.250 nan 0.000 0.428 170 T N 0.203 114.905 114.554 0.247 0.000 2.916 170 T HA 0.207 4.558 4.350 0.000 0.000 0.305 170 T C -0.219 174.470 174.700 -0.018 0.000 1.119 170 T CA -0.753 61.334 62.100 -0.023 0.000 1.008 170 T CB 0.813 69.415 68.868 -0.443 0.000 1.129 170 T HN 0.766 nan 8.240 nan 0.000 0.480 171 N N 1.805 120.491 118.700 -0.023 0.000 2.280 171 N HA 0.086 4.826 4.740 0.000 0.000 0.192 171 N C 0.679 176.188 175.510 -0.002 0.000 1.109 171 N CA -0.045 53.001 53.050 -0.006 0.000 0.855 171 N CB 0.215 38.703 38.487 0.003 0.000 0.974 171 N HN 0.700 nan 8.380 nan 0.000 0.482 172 T N -1.667 112.864 114.554 -0.039 0.000 2.769 172 T HA 0.368 4.718 4.350 0.000 0.000 0.258 172 T C 0.233 174.911 174.700 -0.038 0.000 1.008 172 T CA -0.495 61.585 62.100 -0.033 0.000 1.021 172 T CB 0.395 69.217 68.868 -0.076 0.000 1.788 172 T HN -0.144 nan 8.240 nan 0.000 0.577 173 N N 0.518 119.149 118.700 -0.114 0.000 2.238 173 N HA 0.322 5.062 4.740 0.000 0.000 0.222 173 N C -0.922 174.373 175.510 -0.359 0.000 1.133 173 N CA -0.224 52.684 53.050 -0.237 0.000 0.854 173 N CB 0.407 38.796 38.487 -0.164 0.000 1.041 173 N HN 0.556 nan 8.380 nan 0.000 0.510 174 E N -0.329 119.627 120.200 -0.406 0.000 2.331 174 E HA 0.348 4.698 4.350 0.000 0.000 0.275 174 E C -1.223 175.086 176.600 -0.485 0.000 0.895 174 E CA -0.657 55.519 56.400 -0.374 0.000 0.753 174 E CB 1.761 31.348 29.700 -0.189 0.000 1.216 174 E HN -0.061 nan 8.360 nan 0.000 0.434 175 F N 1.866 121.749 119.950 -0.112 0.000 2.469 175 F HA 0.376 4.903 4.527 0.000 0.000 0.332 175 F C -0.350 175.357 175.800 -0.155 0.000 1.103 175 F CA -0.961 56.966 58.000 -0.121 0.000 0.979 175 F CB 1.295 40.197 39.000 -0.162 0.000 1.137 175 F HN 0.154 nan 8.300 nan 0.000 0.463 176 L N 6.601 127.859 121.223 0.058 0.000 2.345 176 L HA 0.612 4.953 4.340 0.000 0.000 0.274 176 L C -0.781 176.066 176.870 -0.039 0.000 0.999 176 L CA -0.432 54.393 54.840 -0.024 0.000 0.849 176 L CB 0.674 42.720 42.059 -0.021 0.000 1.220 176 L HN 0.722 nan 8.230 nan 0.000 0.422 177 I N 0.502 120.999 120.570 -0.122 0.000 3.002 177 I HA 0.579 4.749 4.170 0.000 0.000 0.310 177 I C -0.759 175.274 176.117 -0.139 0.000 1.087 177 I CA -0.888 60.327 61.300 -0.141 0.000 1.017 177 I CB 2.555 40.367 38.000 -0.313 0.000 1.226 177 I HN 0.309 nan 8.210 nan 0.000 0.443 178 D N 3.589 123.943 120.400 -0.078 0.000 2.255 178 D HA 0.494 5.134 4.640 0.000 0.000 0.249 178 D C -0.319 175.902 176.300 -0.131 0.000 1.078 178 D CA 0.074 54.035 54.000 -0.064 0.000 0.896 178 D CB 2.400 43.202 40.800 0.003 0.000 1.194 178 D HN 0.555 nan 8.370 nan 0.000 0.429 179 V N -1.262 118.561 119.914 -0.150 0.000 2.971 179 V HA 0.415 4.536 4.120 0.000 0.000 0.309 179 V C -0.716 175.394 176.094 0.027 0.000 1.130 179 V CA -1.141 61.012 62.300 -0.245 0.000 0.964 179 V CB 2.329 33.840 31.823 -0.520 0.000 1.029 179 V HN 0.164 nan 8.190 nan 0.000 0.427 180 D N 2.860 123.399 120.400 0.232 0.000 2.350 180 D HA 0.222 4.862 4.640 0.000 0.000 0.249 180 D C 0.111 176.503 176.300 0.153 0.000 1.119 180 D CA 0.022 54.131 54.000 0.182 0.000 0.886 180 D CB 1.193 42.106 40.800 0.189 0.000 1.195 180 D HN 0.629 nan 8.370 nan 0.000 0.437 181 K N 1.216 121.668 120.400 0.087 0.000 2.401 181 K HA 0.209 4.529 4.320 0.000 0.000 0.278 181 K C 1.097 177.737 176.600 0.068 0.000 1.018 181 K CA 0.699 57.026 56.287 0.067 0.000 0.981 181 K CB 0.647 33.173 32.500 0.043 0.000 0.933 181 K HN 0.649 nan 8.250 nan 0.000 0.477 182 G N 3.811 112.650 108.800 0.065 0.000 2.527 182 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 182 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 182 G C -0.201 174.732 174.900 0.055 0.000 1.177 182 G CA -0.093 45.038 45.100 0.051 0.000 0.695 182 G HN 0.621 nan 8.290 nan 0.000 0.517 183 E N 1.838 122.081 120.200 0.072 0.000 2.383 183 E HA 0.423 4.773 4.350 0.000 0.000 0.264 183 E C -0.056 176.597 176.600 0.087 0.000 1.050 183 E CA -0.071 56.349 56.400 0.033 0.000 0.896 183 E CB 0.509 30.194 29.700 -0.026 0.000 0.982 183 E HN 0.533 nan 8.360 nan 0.000 0.424 184 N N 1.220 119.914 118.700 -0.010 0.000 2.399 184 N HA 0.286 5.027 4.740 0.000 0.000 0.295 184 N C -1.065 174.378 175.510 -0.112 0.000 1.048 184 N CA -0.379 52.686 53.050 0.025 0.000 0.886 184 N CB 0.731 39.214 38.487 -0.007 0.000 1.185 184 N HN 0.262 nan 8.380 nan 0.000 0.487 185 Y N -0.193 119.947 120.300 -0.266 0.000 2.567 185 Y HA 0.602 5.152 4.550 0.000 0.000 0.333 185 Y C 0.047 175.386 175.900 -0.935 0.000 1.106 185 Y CA -0.961 56.796 58.100 -0.571 0.000 1.157 185 Y CB 1.236 39.309 38.460 -0.644 0.000 1.277 185 Y HN 0.358 nan 8.280 nan 0.000 0.490 186 C N 1.895 120.466 119.300 -1.216 0.000 2.561 186 C HA 0.751 5.211 4.460 0.000 0.000 0.319 186 C C -0.992 173.016 174.990 -1.636 0.000 1.198 186 C CA -1.108 57.151 59.018 -1.265 0.000 1.665 186 C CB 0.013 27.059 27.740 -1.157 0.000 2.258 186 C HN 0.583 nan 8.230 nan 0.000 0.493 187 F N 0.897 120.531 119.950 -0.527 0.000 2.603 187 F HA 0.751 5.278 4.527 0.000 0.000 0.317 187 F C 0.270 175.965 175.800 -0.176 0.000 1.066 187 F CA -0.557 57.236 58.000 -0.344 0.000 0.941 187 F CB 1.711 40.560 39.000 -0.253 0.000 1.291 187 F HN 0.477 nan 8.300 nan 0.000 0.472 188 S N 1.107 116.892 115.700 0.142 0.000 2.543 188 S HA 0.740 5.210 4.470 0.000 0.000 0.273 188 S C -1.518 173.189 174.600 0.177 0.000 1.152 188 S CA -0.628 57.677 58.200 0.175 0.000 0.910 188 S CB 1.094 64.439 63.200 0.242 0.000 1.105 188 S HN 0.908 nan 8.310 nan 0.000 0.465 189 V N 2.159 122.173 119.914 0.166 0.000 3.113 189 V HA 0.818 4.938 4.120 0.000 0.000 0.316 189 V C -1.105 175.118 176.094 0.215 0.000 1.125 189 V CA -0.665 61.752 62.300 0.195 0.000 1.026 189 V CB 1.797 33.771 31.823 0.252 0.000 1.080 189 V HN 0.883 nan 8.190 nan 0.000 0.444 190 Q N 0.739 120.702 119.800 0.273 0.000 2.345 190 Q HA 0.750 5.090 4.340 0.000 0.000 0.275 190 Q C -0.826 175.327 176.000 0.255 0.000 1.063 190 Q CA -0.662 55.267 55.803 0.210 0.000 0.819 190 Q CB 2.512 31.316 28.738 0.110 0.000 1.356 190 Q HN 1.255 nan 8.270 nan 0.000 0.418 191 A N 1.768 124.665 122.820 0.127 0.000 2.331 191 A HA 0.706 5.026 4.320 0.000 0.000 0.283 191 A C -0.590 176.850 177.584 -0.239 0.000 1.142 191 A CA -0.255 51.654 52.037 -0.214 0.000 0.812 191 A CB 0.620 19.536 19.000 -0.139 0.000 1.074 191 A HN 0.407 nan 8.150 nan 0.000 0.497 192 V N 3.285 122.987 119.914 -0.353 0.000 2.888 192 V HA 0.375 4.495 4.120 0.000 0.000 0.309 192 V C -0.893 175.011 176.094 -0.317 0.000 1.114 192 V CA -0.486 61.661 62.300 -0.255 0.000 0.940 192 V CB 2.028 33.772 31.823 -0.133 0.000 1.021 192 V HN 0.718 nan 8.190 nan 0.000 0.426 193 I N 4.827 125.215 120.570 -0.304 0.000 2.555 193 I HA 0.300 4.471 4.170 0.000 0.000 0.275 193 I C -1.773 174.237 176.117 -0.177 0.000 1.082 193 I CA -2.101 59.013 61.300 -0.311 0.000 1.167 193 I CB 1.219 38.941 38.000 -0.462 0.000 1.312 193 I HN 0.394 nan 8.210 nan 0.000 0.493 194 P HA -0.204 nan 4.420 nan 0.000 0.216 194 P C 1.771 179.041 177.300 -0.049 0.000 1.157 194 P CA 1.664 64.725 63.100 -0.066 0.000 0.880 194 P CB 0.251 31.926 31.700 -0.042 0.000 0.791 195 S N -1.580 114.096 115.700 -0.040 0.000 2.469 195 S HA -0.100 4.370 4.470 0.000 0.000 0.238 195 S C 1.106 175.694 174.600 -0.020 0.000 0.998 195 S CA 0.477 58.670 58.200 -0.013 0.000 0.957 195 S CB -0.800 62.412 63.200 0.020 0.000 0.764 195 S HN 0.060 nan 8.310 nan 0.000 0.514 196 R N 1.016 121.484 120.500 -0.054 0.000 2.738 196 R HA 0.233 4.574 4.340 0.000 0.000 0.268 196 R C 1.643 177.920 176.300 -0.039 0.000 1.062 196 R CA 0.785 56.852 56.100 -0.056 0.000 1.158 196 R CB 0.346 30.584 30.300 -0.103 0.000 1.046 196 R HN 0.562 nan 8.270 nan 0.000 0.493 197 T N -2.872 111.664 114.554 -0.030 0.000 2.999 197 T HA 0.116 4.466 4.350 0.000 0.000 0.247 197 T C 0.739 175.427 174.700 -0.021 0.000 1.012 197 T CA -0.010 62.078 62.100 -0.020 0.000 1.048 197 T CB 0.239 69.101 68.868 -0.009 0.000 1.020 197 T HN 0.368 nan 8.240 nan 0.000 0.478 198 V N -0.582 119.316 119.914 -0.026 0.000 2.864 198 V HA 0.599 4.719 4.120 0.000 0.000 0.314 198 V C -0.760 175.311 176.094 -0.038 0.000 1.073 198 V CA -1.296 60.992 62.300 -0.020 0.000 0.956 198 V CB 1.307 33.129 31.823 -0.002 0.000 1.023 198 V HN 0.330 nan 8.190 nan 0.000 0.435 199 N N 1.961 120.642 118.700 -0.032 0.000 2.699 199 N HA -0.223 4.517 4.740 0.000 0.000 0.256 199 N C 1.248 176.704 175.510 -0.091 0.000 0.993 199 N CA 1.301 54.321 53.050 -0.050 0.000 0.759 199 N CB -0.698 37.765 38.487 -0.041 0.000 0.906 199 N HN 1.042 nan 8.380 nan 0.000 0.541 200 R N -0.617 119.832 120.500 -0.084 0.000 2.189 200 R HA 0.035 4.375 4.340 0.000 0.000 0.218 200 R C 0.092 176.315 176.300 -0.128 0.000 1.074 200 R CA 0.850 56.883 56.100 -0.111 0.000 0.991 200 R CB 0.225 30.478 30.300 -0.079 0.000 0.883 200 R HN 0.205 nan 8.270 nan 0.000 0.457 201 K N 1.070 121.411 120.400 -0.098 0.000 2.435 201 K HA 0.263 4.583 4.320 0.000 0.000 0.251 201 K C -0.817 175.740 176.600 -0.071 0.000 0.954 201 K CA -0.690 55.544 56.287 -0.088 0.000 0.820 201 K CB 2.274 34.741 32.500 -0.054 0.000 1.292 201 K HN 0.117 nan 8.250 nan 0.000 0.436 202 S N -0.369 115.296 115.700 -0.057 0.000 2.681 202 S HA 0.304 4.774 4.470 0.000 0.000 0.270 202 S C 0.474 175.072 174.600 -0.004 0.000 1.209 202 S CA -0.635 57.548 58.200 -0.029 0.000 0.988 202 S CB 0.767 63.963 63.200 -0.007 0.000 1.006 202 S HN 0.639 nan 8.310 nan 0.000 0.558 203 T N -0.801 113.758 114.554 0.008 0.000 2.788 203 T HA 0.273 4.623 4.350 0.000 0.000 0.287 203 T C -0.330 174.392 174.700 0.037 0.000 1.007 203 T CA -0.725 61.384 62.100 0.014 0.000 1.005 203 T CB -0.175 68.702 68.868 0.015 0.000 1.012 203 T HN 0.618 nan 8.240 nan 0.000 0.530 204 D N 1.674 122.098 120.400 0.039 0.000 2.414 204 D HA 0.205 4.846 4.640 0.000 0.000 0.242 204 D C 0.802 177.152 176.300 0.083 0.000 1.129 204 D CA 0.027 54.068 54.000 0.068 0.000 0.885 204 D CB 0.979 41.817 40.800 0.063 0.000 1.198 204 D HN 0.750 nan 8.370 nan 0.000 0.437 205 S N 1.702 117.465 115.700 0.106 0.000 2.624 205 S HA 0.347 4.817 4.470 0.000 0.000 0.263 205 S C -2.482 172.181 174.600 0.104 0.000 1.287 205 S CA -1.167 57.093 58.200 0.100 0.000 0.990 205 S CB 0.791 64.056 63.200 0.108 0.000 0.950 205 S HN 0.128 nan 8.310 nan 0.000 0.561 206 P HA 0.197 nan 4.420 nan 0.000 0.269 206 P C -0.914 176.459 177.300 0.121 0.000 1.215 206 P CA -0.446 62.713 63.100 0.098 0.000 0.780 206 P CB 0.321 32.069 31.700 0.080 0.000 0.898 207 V N 3.387 123.379 119.914 0.130 0.000 2.530 207 V HA 0.140 4.260 4.120 0.000 0.000 0.282 207 V C 0.538 176.707 176.094 0.125 0.000 1.048 207 V CA 0.304 62.680 62.300 0.127 0.000 0.997 207 V CB 0.403 32.327 31.823 0.168 0.000 0.987 207 V HN 0.466 nan 8.190 nan 0.000 0.477 208 E N 2.603 122.889 120.200 0.143 0.000 2.212 208 E HA 0.539 4.889 4.350 0.000 0.000 0.268 208 E C -1.271 175.402 176.600 0.121 0.000 0.902 208 E CA -0.365 56.181 56.400 0.243 0.000 0.779 208 E CB 2.050 32.049 29.700 0.498 0.000 1.172 208 E HN 0.679 nan 8.360 nan 0.000 0.409 209 C N 3.347 122.722 119.300 0.125 0.000 2.441 209 C HA 0.502 4.963 4.460 0.000 0.000 0.318 209 C C 0.789 175.785 174.990 0.011 0.000 1.222 209 C CA -0.960 58.030 59.018 -0.046 0.000 1.474 209 C CB 0.112 27.840 27.740 -0.020 0.000 2.125 209 C HN 0.786 nan 8.230 nan 0.000 0.479 210 M N 0.000 119.490 119.600 -0.183 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 210 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411