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 3e6d_1_B DATA FIRST_RESID 18 DATA SEQUENCE FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS EKSLRTVFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVXXXXXXX XPTIRILRLF YELCSSQGKR DATA SEQUENCE VGDTYEITMP LSQKSIGEIT GVHHVTVSRV LASLKRENIL DKKKNKIIVY DATA SEQUENCE NLGELKHLSE Q 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.732 175.800 -0.114 0.000 0.967 18 F CA 0.000 57.877 58.000 -0.204 0.000 1.383 18 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 19 F N 1.110 121.064 119.950 0.007 0.000 2.797 19 F HA -0.172 4.372 4.527 0.029 0.000 0.273 19 F C -2.346 173.466 175.800 0.020 0.000 1.020 19 F CA -0.802 57.166 58.000 -0.054 0.000 0.961 19 F CB -1.708 37.201 39.000 -0.151 0.000 1.020 19 F HN -0.145 nan 8.300 nan 0.000 0.840 20 P HA 0.239 nan 4.420 nan 0.000 0.268 20 P C -0.017 177.391 177.300 0.180 0.000 1.205 20 P CA -0.003 63.199 63.100 0.170 0.000 0.771 20 P CB 1.007 32.787 31.700 0.133 0.000 0.858 21 I N 1.471 122.181 120.570 0.233 0.000 2.750 21 I HA 0.185 4.376 4.170 0.034 0.000 0.279 21 I C 1.082 177.342 176.117 0.238 0.000 1.206 21 I CA -0.052 61.372 61.300 0.206 0.000 1.101 21 I CB 0.007 38.115 38.000 0.181 0.000 1.431 21 I HN 0.289 nan 8.210 nan 0.000 0.551 22 E N 2.510 122.827 120.200 0.196 0.000 2.110 22 E HA -0.258 4.112 4.350 0.034 0.000 0.193 22 E C 1.565 178.259 176.600 0.157 0.000 0.988 22 E CA 1.090 57.610 56.400 0.201 0.000 0.804 22 E CB 0.329 30.112 29.700 0.137 0.000 0.745 22 E HN 0.494 nan 8.360 nan 0.000 0.458 23 K N 0.272 120.738 120.400 0.111 0.000 2.281 23 K HA -0.142 4.198 4.320 0.034 0.000 0.203 23 K C 1.750 178.412 176.600 0.104 0.000 1.046 23 K CA 0.425 56.776 56.287 0.107 0.000 0.938 23 K CB -0.212 32.356 32.500 0.114 0.000 0.737 23 K HN 0.087 nan 8.250 nan 0.000 0.458 24 L N 0.854 122.049 121.223 -0.046 0.000 2.275 24 L HA -0.060 4.301 4.340 0.034 0.000 0.215 24 L C 1.570 178.292 176.870 -0.246 0.000 1.119 24 L CA 1.423 56.090 54.840 -0.288 0.000 0.790 24 L CB -0.235 41.318 42.059 -0.844 0.000 0.919 24 L HN 0.100 nan 8.230 nan 0.000 0.443 25 R N -0.595 119.888 120.500 -0.029 0.000 2.159 25 R HA -0.151 4.210 4.340 0.034 0.000 0.237 25 R C 1.617 177.954 176.300 0.062 0.000 1.131 25 R CA 1.555 57.764 56.100 0.181 0.000 0.982 25 R CB -0.589 29.861 30.300 0.249 0.000 0.868 25 R HN 0.607 nan 8.270 nan 0.000 0.453 26 N N -0.591 118.080 118.700 -0.048 0.000 2.550 26 N HA -0.108 4.653 4.740 0.034 0.000 0.186 26 N C 0.077 175.241 175.510 -0.576 0.000 1.110 26 N CA 0.577 53.434 53.050 -0.323 0.000 0.912 26 N CB 0.233 38.430 38.487 -0.482 0.000 0.968 26 N HN 0.287 nan 8.380 nan 0.000 0.448 27 Y N -1.303 119.012 120.300 0.024 0.000 2.675 27 Y HA 0.124 4.695 4.550 0.034 0.000 0.248 27 Y C 1.796 177.829 175.900 0.222 0.000 1.161 27 Y CA -0.341 57.796 58.100 0.062 0.000 1.203 27 Y CB 0.049 38.482 38.460 -0.045 0.000 1.262 27 Y HN 0.061 nan 8.280 nan 0.000 0.544 28 T N -2.151 112.582 114.554 0.297 0.000 2.929 28 T HA -0.232 4.138 4.350 0.034 0.000 0.271 28 T C 1.738 176.515 174.700 0.128 0.000 1.085 28 T CA 1.267 63.530 62.100 0.271 0.000 1.125 28 T CB -0.073 68.930 68.868 0.226 0.000 0.874 28 T HN 0.432 nan 8.240 nan 0.000 0.494 29 Q N 0.924 120.792 119.800 0.114 0.000 2.437 29 Q HA 0.028 4.388 4.340 0.034 0.000 0.210 29 Q C 1.765 177.809 176.000 0.074 0.000 0.972 29 Q CA 1.027 56.868 55.803 0.065 0.000 0.903 29 Q CB -0.593 28.171 28.738 0.042 0.000 0.967 29 Q HN 0.545 nan 8.270 nan 0.000 0.486 30 M N 0.349 120.037 119.600 0.145 0.000 2.441 30 M HA 0.234 4.734 4.480 0.034 0.000 0.244 30 M C 0.968 177.326 176.300 0.097 0.000 1.122 30 M CA 0.486 55.874 55.300 0.147 0.000 1.041 30 M CB 0.915 33.642 32.600 0.212 0.000 1.438 30 M HN 0.233 nan 8.290 nan 0.000 0.484 31 G N 0.138 108.900 108.800 -0.063 0.000 2.671 31 G HA2 0.721 4.701 3.960 0.034 0.000 0.275 31 G HA3 0.721 4.701 3.960 0.034 0.000 0.275 31 G C -1.048 173.726 174.900 -0.210 0.000 1.368 31 G CA -0.692 44.177 45.100 -0.386 0.000 1.044 31 G HN 0.111 nan 8.290 nan 0.000 0.543 32 L N 0.878 121.985 121.223 -0.195 0.000 2.325 32 L HA 0.364 4.725 4.340 0.034 0.000 0.281 32 L C -0.550 176.284 176.870 -0.060 0.000 1.004 32 L CA -0.864 53.915 54.840 -0.102 0.000 0.823 32 L CB 1.843 43.845 42.059 -0.096 0.000 1.236 32 L HN 0.205 nan 8.230 nan 0.000 0.415 33 I N 4.191 124.726 120.570 -0.058 0.000 2.471 33 I HA 0.247 4.437 4.170 0.034 0.000 0.286 33 I C 0.292 176.358 176.117 -0.086 0.000 1.079 33 I CA 0.113 61.400 61.300 -0.022 0.000 1.398 33 I CB 0.498 38.483 38.000 -0.025 0.000 1.403 33 I HN 0.593 nan 8.210 nan 0.000 0.530 34 R N 4.626 125.093 120.500 -0.055 0.000 2.532 34 R HA 0.425 4.786 4.340 0.034 0.000 0.297 34 R C -1.256 174.837 176.300 -0.346 0.000 0.984 34 R CA -0.904 55.028 56.100 -0.281 0.000 0.884 34 R CB 2.325 32.359 30.300 -0.444 0.000 1.182 34 R HN 0.449 nan 8.270 nan 0.000 0.442 35 D N 2.488 122.612 120.400 -0.460 0.000 2.168 35 D HA 0.396 5.057 4.640 0.034 0.000 0.246 35 D C -0.698 175.270 176.300 -0.554 0.000 1.050 35 D CA 0.054 53.853 54.000 -0.336 0.000 0.857 35 D CB 1.209 41.908 40.800 -0.168 0.000 1.169 35 D HN 0.238 nan 8.370 nan 0.000 0.453 36 F N 0.784 120.746 119.950 0.020 0.000 2.507 36 F HA 0.502 5.051 4.527 0.036 0.000 0.328 36 F C 0.657 176.461 175.800 0.006 0.000 1.136 36 F CA -1.079 56.931 58.000 0.017 0.000 0.930 36 F CB 1.529 40.550 39.000 0.035 0.000 1.166 36 F HN 0.249 nan 8.300 nan 0.000 0.436 37 A N 3.440 126.357 122.820 0.161 0.000 2.366 37 A HA 0.255 4.596 4.320 0.034 0.000 0.249 37 A C 0.284 177.927 177.584 0.098 0.000 1.084 37 A CA -0.612 51.483 52.037 0.096 0.000 0.794 37 A CB 0.317 19.354 19.000 0.061 0.000 1.034 37 A HN 0.790 nan 8.150 nan 0.000 0.491 38 K N 0.285 120.722 120.400 0.062 0.000 2.511 38 K HA 0.201 4.541 4.320 0.034 0.000 0.280 38 K C 1.193 177.819 176.600 0.043 0.000 1.008 38 K CA 1.235 57.550 56.287 0.046 0.000 1.050 38 K CB -0.288 32.232 32.500 0.034 0.000 0.889 38 K HN 1.687 nan 8.250 nan 0.000 0.484 39 G N 2.260 111.077 108.800 0.028 0.000 2.253 39 G HA2 -0.329 3.651 3.960 0.034 0.000 0.251 39 G HA3 -0.329 3.651 3.960 0.034 0.000 0.251 39 G C 0.042 174.955 174.900 0.021 0.000 0.998 39 G CA 0.484 45.596 45.100 0.021 0.000 0.621 39 G HN 0.931 nan 8.290 nan 0.000 0.524 40 S N 0.359 116.088 115.700 0.047 0.000 2.580 40 S HA 0.707 5.197 4.470 0.034 0.000 0.274 40 S C 0.514 175.108 174.600 -0.010 0.000 1.329 40 S CA 0.513 58.758 58.200 0.076 0.000 1.036 40 S CB 1.873 65.178 63.200 0.175 0.000 0.919 40 S HN 1.905 nan 8.310 nan 0.000 0.515 41 A N 2.882 125.702 122.820 -0.001 0.000 2.404 41 A HA 0.473 4.814 4.320 0.034 0.000 0.273 41 A C 0.975 178.417 177.584 -0.238 0.000 1.144 41 A CA -0.812 51.158 52.037 -0.112 0.000 0.806 41 A CB -0.080 18.955 19.000 0.059 0.000 1.080 41 A HN 0.945 nan 8.150 nan 0.000 0.509 42 V N 3.493 123.113 119.914 -0.490 0.000 2.535 42 V HA 0.046 4.186 4.120 0.034 0.000 0.246 42 V C 0.698 176.692 176.094 -0.167 0.000 1.045 42 V CA 1.206 63.047 62.300 -0.765 0.000 1.058 42 V CB -0.482 30.896 31.823 -0.741 0.000 0.689 42 V HN 0.721 nan 8.190 nan 0.000 0.461 43 I N 1.002 121.496 120.570 -0.127 0.000 2.439 43 I HA 0.336 4.527 4.170 0.034 0.000 0.285 43 I C -0.494 175.674 176.117 0.085 0.000 1.021 43 I CA -0.291 61.023 61.300 0.024 0.000 1.091 43 I CB 1.811 39.795 38.000 -0.026 0.000 1.242 43 I HN 0.084 nan 8.210 nan 0.000 0.439 44 M N 6.649 126.337 119.600 0.147 0.000 2.241 44 M HA 0.343 4.843 4.480 0.034 0.000 0.335 44 M C -2.394 174.006 176.300 0.167 0.000 1.122 44 M CA -1.753 53.668 55.300 0.202 0.000 1.164 44 M CB 0.111 32.788 32.600 0.128 0.000 1.459 44 M HN 0.077 nan 8.290 nan 0.000 0.461 45 P HA 0.127 nan 4.420 nan 0.000 0.264 45 P C 0.805 178.102 177.300 -0.004 0.000 1.193 45 P CA 0.779 63.876 63.100 -0.005 0.000 0.763 45 P CB 0.386 31.972 31.700 -0.191 0.000 0.810 46 G N 1.612 110.410 108.800 -0.003 0.000 2.212 46 G HA2 -0.315 3.666 3.960 0.034 0.000 0.266 46 G HA3 -0.315 3.666 3.960 0.034 0.000 0.266 46 G C 0.326 175.238 174.900 0.021 0.000 0.978 46 G CA 0.187 45.288 45.100 0.000 0.000 0.632 46 G HN 0.651 nan 8.290 nan 0.000 0.537 47 E N 1.008 121.232 120.200 0.041 0.000 2.415 47 E HA 0.290 4.661 4.350 0.034 0.000 0.262 47 E C 0.128 176.763 176.600 0.057 0.000 1.038 47 E CA 0.001 56.437 56.400 0.059 0.000 0.921 47 E CB 0.238 29.992 29.700 0.091 0.000 0.950 47 E HN 0.411 nan 8.360 nan 0.000 0.438 48 E N 5.676 125.914 120.200 0.063 0.000 2.070 48 E HA 0.148 4.518 4.350 0.034 0.000 0.261 48 E C -0.677 175.971 176.600 0.080 0.000 0.926 48 E CA -0.723 55.712 56.400 0.059 0.000 0.760 48 E CB 0.429 30.158 29.700 0.049 0.000 1.133 48 E HN 0.393 nan 8.360 nan 0.000 0.420 49 I N 4.643 125.257 120.570 0.074 0.000 2.352 49 I HA 0.050 4.240 4.170 0.034 0.000 0.290 49 I C 1.246 177.389 176.117 0.044 0.000 1.036 49 I CA 0.098 61.452 61.300 0.090 0.000 1.336 49 I CB 0.873 38.899 38.000 0.043 0.000 1.407 49 I HN 0.562 nan 8.210 nan 0.000 0.497 50 T N 0.303 114.895 114.554 0.064 0.000 3.145 50 T HA 0.291 4.662 4.350 0.034 0.000 0.281 50 T C 0.524 175.216 174.700 -0.012 0.000 1.003 50 T CA -0.323 61.769 62.100 -0.013 0.000 0.901 50 T CB 0.150 69.020 68.868 0.003 0.000 1.112 50 T HN 0.349 nan 8.240 nan 0.000 0.535 51 S N 1.962 117.697 115.700 0.059 0.000 2.566 51 S HA 0.706 5.197 4.470 0.034 0.000 0.298 51 S C -0.316 174.269 174.600 -0.024 0.000 1.083 51 S CA -0.914 57.333 58.200 0.080 0.000 0.978 51 S CB 1.265 64.638 63.200 0.289 0.000 1.073 51 S HN 0.222 nan 8.310 nan 0.000 0.491 52 M N 2.408 122.023 119.600 0.025 0.000 2.233 52 M HA 0.395 4.895 4.480 0.034 0.000 0.350 52 M C -0.489 175.795 176.300 -0.027 0.000 1.176 52 M CA 0.033 55.350 55.300 0.028 0.000 1.150 52 M CB -0.303 32.367 32.600 0.116 0.000 1.530 52 M HN 0.502 nan 8.290 nan 0.000 0.459 53 I N 3.424 123.909 120.570 -0.142 0.000 2.390 53 I HA 0.242 4.433 4.170 0.034 0.000 0.283 53 I C -0.808 175.326 176.117 0.030 0.000 1.016 53 I CA -0.507 60.595 61.300 -0.330 0.000 1.151 53 I CB 0.820 38.406 38.000 -0.690 0.000 1.293 53 I HN 0.422 nan 8.210 nan 0.000 0.458 54 F N 7.655 127.623 119.950 0.030 0.000 2.411 54 F HA 0.391 4.937 4.527 0.033 0.000 0.355 54 F C -0.399 175.446 175.800 0.076 0.000 1.117 54 F CA -0.663 57.414 58.000 0.130 0.000 1.139 54 F CB 0.848 40.047 39.000 0.331 0.000 1.120 54 F HN 0.305 nan 8.300 nan 0.000 0.493 55 L N 8.628 129.546 121.223 -0.509 0.000 2.312 55 L HA 0.189 4.549 4.340 0.034 0.000 0.287 55 L C 0.888 177.306 176.870 -0.754 0.000 1.091 55 L CA -0.373 54.191 54.840 -0.459 0.000 0.846 55 L CB 0.971 42.850 42.059 -0.300 0.000 1.219 55 L HN 0.798 nan 8.230 nan 0.000 0.439 56 V N 3.035 122.634 119.914 -0.526 0.000 2.649 56 V HA 0.191 4.332 4.120 0.034 0.000 0.248 56 V C 0.634 176.614 176.094 -0.191 0.000 1.054 56 V CA 0.985 63.062 62.300 -0.371 0.000 1.073 56 V CB 0.038 31.822 31.823 -0.067 0.000 0.699 56 V HN 0.818 nan 8.190 nan 0.000 0.463 57 E N -1.215 118.899 120.200 -0.143 0.000 2.354 57 E HA 0.550 4.920 4.350 0.034 0.000 0.283 57 E C -0.285 176.264 176.600 -0.085 0.000 0.938 57 E CA 0.039 56.377 56.400 -0.102 0.000 0.777 57 E CB 1.945 31.615 29.700 -0.051 0.000 1.222 57 E HN 0.622 nan 8.360 nan 0.000 0.423 58 G N 2.353 111.094 108.800 -0.099 0.000 2.306 58 G HA2 -0.011 3.969 3.960 0.034 0.000 0.262 58 G HA3 -0.011 3.969 3.960 0.034 0.000 0.262 58 G C -1.456 173.375 174.900 -0.114 0.000 1.263 58 G CA -0.460 44.596 45.100 -0.073 0.000 1.088 58 G HN 0.468 nan 8.290 nan 0.000 0.489 59 K N -0.665 119.694 120.400 -0.068 0.000 2.543 59 K HA 0.723 5.063 4.320 0.034 0.000 0.255 59 K C -1.561 175.037 176.600 -0.003 0.000 0.934 59 K CA -0.883 55.371 56.287 -0.054 0.000 0.810 59 K CB 1.588 34.082 32.500 -0.010 0.000 1.315 59 K HN 0.631 nan 8.250 nan 0.000 0.433 60 I N 3.420 124.003 120.570 0.022 0.000 2.499 60 I HA 0.281 4.472 4.170 0.034 0.000 0.288 60 I C -0.750 175.381 176.117 0.024 0.000 1.048 60 I CA -0.870 60.422 61.300 -0.013 0.000 1.062 60 I CB 2.097 40.046 38.000 -0.086 0.000 1.238 60 I HN 0.490 nan 8.210 nan 0.000 0.426 61 K N 6.812 127.176 120.400 -0.060 0.000 2.227 61 K HA 0.544 4.884 4.320 0.034 0.000 0.280 61 K C -1.528 174.892 176.600 -0.299 0.000 1.041 61 K CA -0.498 55.650 56.287 -0.232 0.000 0.905 61 K CB 0.866 33.238 32.500 -0.213 0.000 1.068 61 K HN 0.449 nan 8.250 nan 0.000 0.470 62 L N 4.837 125.842 121.223 -0.364 0.000 2.324 62 L HA 0.280 4.641 4.340 0.034 0.000 0.274 62 L C -0.829 175.822 176.870 -0.365 0.000 1.012 62 L CA -0.544 54.069 54.840 -0.379 0.000 0.859 62 L CB 1.289 43.049 42.059 -0.497 0.000 1.224 62 L HN 0.607 nan 8.230 nan 0.000 0.429 63 D N 2.208 122.454 120.400 -0.257 0.000 2.283 63 D HA 0.487 5.147 4.640 0.034 0.000 0.248 63 D C -0.274 175.904 176.300 -0.205 0.000 1.072 63 D CA -0.152 53.737 54.000 -0.186 0.000 0.929 63 D CB 2.030 42.792 40.800 -0.063 0.000 1.182 63 D HN 0.356 nan 8.370 nan 0.000 0.433 64 I N 0.486 120.895 120.570 -0.269 0.000 2.562 64 I HA 0.443 4.634 4.170 0.034 0.000 0.301 64 I C -1.083 174.714 176.117 -0.534 0.000 1.003 64 I CA -0.779 60.278 61.300 -0.406 0.000 1.127 64 I CB 0.976 38.663 38.000 -0.522 0.000 1.304 64 I HN 0.236 nan 8.210 nan 0.000 0.446 65 I N 7.616 127.894 120.570 -0.486 0.000 2.390 65 I HA 0.297 4.487 4.170 0.034 0.000 0.283 65 I C -0.733 175.163 176.117 -0.368 0.000 1.016 65 I CA -0.377 60.702 61.300 -0.368 0.000 1.151 65 I CB 0.724 38.619 38.000 -0.175 0.000 1.293 65 I HN 0.410 nan 8.210 nan 0.000 0.458 66 F N 3.286 123.224 119.950 -0.020 0.000 2.399 66 F HA 0.118 4.664 4.527 0.032 0.000 0.313 66 F C 1.817 177.606 175.800 -0.017 0.000 1.202 66 F CA -0.260 57.730 58.000 -0.018 0.000 1.192 66 F CB 0.500 39.489 39.000 -0.017 0.000 1.256 66 F HN 0.490 nan 8.300 nan 0.000 0.558 67 E N 0.671 120.980 120.200 0.182 0.000 2.268 67 E HA -0.202 4.169 4.350 0.034 0.000 0.195 67 E C 1.538 178.176 176.600 0.064 0.000 0.995 67 E CA 1.459 57.910 56.400 0.085 0.000 0.836 67 E CB -0.188 29.550 29.700 0.064 0.000 0.763 67 E HN 0.722 nan 8.360 nan 0.000 0.491 68 D N -1.179 119.269 120.400 0.081 0.000 2.224 68 D HA -0.085 4.576 4.640 0.034 0.000 0.205 68 D C 1.377 177.703 176.300 0.043 0.000 0.965 68 D CA 1.149 55.179 54.000 0.049 0.000 0.852 68 D CB 0.325 41.148 40.800 0.039 0.000 0.947 68 D HN 0.356 nan 8.370 nan 0.000 0.494 69 G N 0.506 109.342 108.800 0.059 0.000 2.273 69 G HA2 -0.195 3.786 3.960 0.034 0.000 0.162 69 G HA3 -0.195 3.786 3.960 0.034 0.000 0.162 69 G C 0.294 175.221 174.900 0.044 0.000 1.006 69 G CA 0.183 45.301 45.100 0.030 0.000 0.704 69 G HN 0.612 nan 8.290 nan 0.000 0.487 70 S N -0.332 115.432 115.700 0.108 0.000 2.614 70 S HA 0.646 5.136 4.470 0.034 0.000 0.265 70 S C -0.166 174.517 174.600 0.138 0.000 1.303 70 S CA 0.216 58.500 58.200 0.141 0.000 1.000 70 S CB 2.341 65.656 63.200 0.190 0.000 0.935 70 S HN 0.740 nan 8.310 nan 0.000 0.551 71 E N 0.244 120.509 120.200 0.107 0.000 2.283 71 E HA 0.410 4.781 4.350 0.034 0.000 0.258 71 E C -1.352 175.283 176.600 0.059 0.000 0.893 71 E CA -0.510 55.905 56.400 0.025 0.000 0.798 71 E CB 0.900 30.604 29.700 0.006 0.000 1.242 71 E HN 0.460 nan 8.360 nan 0.000 0.414 72 K N 4.572 124.989 120.400 0.028 0.000 2.378 72 K HA 0.366 4.706 4.320 0.034 0.000 0.252 72 K C -0.827 175.759 176.600 -0.022 0.000 0.931 72 K CA -0.932 55.406 56.287 0.084 0.000 0.794 72 K CB 1.570 34.253 32.500 0.304 0.000 1.181 72 K HN 0.764 nan 8.250 nan 0.000 0.425 73 L N 5.790 126.999 121.223 -0.023 0.000 2.513 73 L HA 0.005 4.365 4.340 0.034 0.000 0.272 73 L C 1.129 177.948 176.870 -0.086 0.000 1.187 73 L CA 0.125 54.904 54.840 -0.102 0.000 0.895 73 L CB 0.427 42.424 42.059 -0.103 0.000 1.147 73 L HN 0.705 nan 8.230 nan 0.000 0.483 74 L N 5.794 126.904 121.223 -0.188 0.000 2.185 74 L HA 0.148 4.509 4.340 0.034 0.000 0.198 74 L C -0.522 176.335 176.870 -0.022 0.000 1.079 74 L CA 0.271 55.005 54.840 -0.177 0.000 0.780 74 L CB 0.273 42.081 42.059 -0.418 0.000 0.955 74 L HN 0.736 nan 8.230 nan 0.000 0.462 75 Y N -5.266 115.020 120.300 -0.023 0.000 2.662 75 Y HA 0.375 4.943 4.550 0.030 0.000 0.334 75 Y C -1.289 174.588 175.900 -0.038 0.000 1.185 75 Y CA -1.895 56.236 58.100 0.051 0.000 1.074 75 Y CB 0.160 38.749 38.460 0.216 0.000 1.330 75 Y HN -0.150 nan 8.280 nan 0.000 0.458 76 Y N 1.315 121.820 120.300 0.343 0.000 2.326 76 Y HA 0.752 5.322 4.550 0.032 0.000 0.324 76 Y C 0.393 176.536 175.900 0.406 0.000 1.291 76 Y CA -0.001 58.267 58.100 0.281 0.000 1.348 76 Y CB 1.550 40.157 38.460 0.247 0.000 1.294 76 Y HN 0.874 nan 8.280 nan 0.000 0.525 77 A N 0.333 123.418 122.820 0.442 0.000 2.449 77 A HA 0.828 5.169 4.320 0.034 0.000 0.302 77 A C -0.424 177.073 177.584 -0.145 0.000 1.048 77 A CA 0.028 52.213 52.037 0.246 0.000 0.708 77 A CB 1.265 20.365 19.000 0.166 0.000 1.274 77 A HN 0.870 nan 8.150 nan 0.000 0.410 78 G N -0.384 107.972 108.800 -0.740 0.000 3.086 78 G HA2 0.633 4.614 3.960 0.034 0.000 0.282 78 G HA3 0.633 4.614 3.960 0.034 0.000 0.282 78 G C 0.295 174.750 174.900 -0.741 0.000 1.343 78 G CA -0.136 44.255 45.100 -1.181 0.000 0.895 78 G HN 1.519 nan 8.290 nan 0.000 0.557 79 G N -0.205 108.237 108.800 -0.596 0.000 2.138 79 G HA2 0.278 4.259 3.960 0.034 0.000 0.244 79 G HA3 0.278 4.259 3.960 0.034 0.000 0.244 79 G C 0.597 175.340 174.900 -0.261 0.000 1.166 79 G CA 0.945 45.842 45.100 -0.338 0.000 0.902 79 G HN 0.948 nan 8.290 nan 0.000 0.460 80 N N -0.021 118.500 118.700 -0.299 0.000 2.948 80 N HA -0.186 4.574 4.740 0.034 0.000 0.239 80 N C 0.628 176.149 175.510 0.020 0.000 0.954 80 N CA 1.275 54.245 53.050 -0.132 0.000 0.941 80 N CB -1.283 37.265 38.487 0.103 0.000 1.101 80 N HN 0.543 nan 8.380 nan 0.000 0.579 81 S N 0.505 116.143 115.700 -0.104 0.000 2.585 81 S HA 0.398 4.889 4.470 0.034 0.000 0.273 81 S C 0.299 174.977 174.600 0.129 0.000 1.339 81 S CA -0.301 57.923 58.200 0.041 0.000 1.028 81 S CB 1.515 64.715 63.200 -0.000 0.000 0.906 81 S HN 0.293 nan 8.310 nan 0.000 0.528 82 L N 4.465 125.809 121.223 0.201 0.000 2.342 82 L HA 0.639 4.999 4.340 0.034 0.000 0.276 82 L C -0.514 176.473 176.870 0.195 0.000 0.997 82 L CA -0.228 54.768 54.840 0.259 0.000 0.838 82 L CB 0.389 42.632 42.059 0.306 0.000 1.224 82 L HN 0.719 nan 8.230 nan 0.000 0.416 83 I N 1.705 122.363 120.570 0.146 0.000 3.617 83 I HA 1.057 5.248 4.170 0.034 0.000 0.283 83 I C 0.737 176.885 176.117 0.051 0.000 1.160 83 I CA -0.491 60.890 61.300 0.135 0.000 1.084 83 I CB 1.252 39.317 38.000 0.107 0.000 1.365 83 I HN 0.799 nan 8.210 nan 0.000 0.494 84 G N 1.290 110.089 108.800 -0.001 0.000 2.632 84 G HA2 -0.041 3.939 3.960 0.034 0.000 0.224 84 G HA3 -0.041 3.939 3.960 0.034 0.000 0.224 84 G C -0.849 174.046 174.900 -0.008 0.000 1.341 84 G CA 0.188 45.243 45.100 -0.074 0.000 0.880 84 G HN 1.342 nan 8.290 nan 0.000 0.566 85 K N -2.136 118.233 120.400 -0.053 0.000 2.711 85 K HA 0.545 4.886 4.320 0.034 0.000 0.294 85 K C -0.023 176.478 176.600 -0.164 0.000 1.037 85 K CA -0.630 55.612 56.287 -0.074 0.000 0.858 85 K CB 0.373 32.855 32.500 -0.030 0.000 1.521 85 K HN 0.680 nan 8.250 nan 0.000 0.386 86 L N -0.556 120.461 121.223 -0.343 0.000 2.575 86 L HA 0.311 4.672 4.340 0.034 0.000 0.228 86 L C -0.254 176.101 176.870 -0.859 0.000 1.075 86 L CA -0.018 54.393 54.840 -0.714 0.000 0.867 86 L CB 0.213 41.573 42.059 -1.166 0.000 1.097 86 L HN 0.507 nan 8.230 nan 0.000 0.485 87 Y N -1.497 118.809 120.300 0.009 0.000 2.609 87 Y HA 0.503 5.073 4.550 0.032 0.000 0.342 87 Y C -2.461 173.444 175.900 0.007 0.000 1.058 87 Y CA -3.017 55.088 58.100 0.008 0.000 1.055 87 Y CB 0.192 38.652 38.460 -0.001 0.000 1.292 87 Y HN -0.278 nan 8.280 nan 0.000 0.476 88 P HA 0.081 nan 4.420 nan 0.000 0.268 88 P C 0.450 177.798 177.300 0.079 0.000 1.205 88 P CA 0.197 63.352 63.100 0.092 0.000 0.771 88 P CB 0.859 32.603 31.700 0.074 0.000 0.858 89 T N -2.217 112.367 114.554 0.050 0.000 2.954 89 T HA 0.332 4.703 4.350 0.034 0.000 0.252 89 T C 1.262 175.976 174.700 0.024 0.000 0.983 89 T CA 0.522 62.645 62.100 0.038 0.000 0.941 89 T CB -0.344 68.545 68.868 0.035 0.000 1.141 89 T HN 0.574 nan 8.240 nan 0.000 0.500 90 G N 1.705 110.517 108.800 0.020 0.000 2.175 90 G HA2 -0.202 3.778 3.960 0.034 0.000 0.244 90 G HA3 -0.202 3.778 3.960 0.034 0.000 0.244 90 G C -0.267 174.635 174.900 0.004 0.000 0.982 90 G CA -0.200 44.908 45.100 0.015 0.000 0.641 90 G HN 0.609 nan 8.290 nan 0.000 0.527 91 N N 0.629 119.323 118.700 -0.009 0.000 2.426 91 N HA 0.443 5.204 4.740 0.034 0.000 0.275 91 N C -0.451 175.024 175.510 -0.059 0.000 1.019 91 N CA -0.486 52.538 53.050 -0.043 0.000 0.941 91 N CB 1.153 39.611 38.487 -0.050 0.000 1.123 91 N HN 0.321 nan 8.380 nan 0.000 0.486 92 N N 2.475 121.121 118.700 -0.090 0.000 2.422 92 N HA 0.252 5.013 4.740 0.034 0.000 0.264 92 N C -1.036 174.410 175.510 -0.107 0.000 1.063 92 N CA -0.219 52.782 53.050 -0.082 0.000 0.959 92 N CB 0.372 38.812 38.487 -0.077 0.000 1.087 92 N HN 0.335 nan 8.380 nan 0.000 0.483 93 I N 3.628 124.160 120.570 -0.064 0.000 2.441 93 I HA 0.214 4.404 4.170 0.034 0.000 0.295 93 I C -0.814 175.318 176.117 0.024 0.000 0.994 93 I CA -0.768 60.491 61.300 -0.069 0.000 1.144 93 I CB 0.993 38.939 38.000 -0.090 0.000 1.314 93 I HN 0.573 nan 8.210 nan 0.000 0.445 94 Y N 5.472 125.684 120.300 -0.147 0.000 2.376 94 Y HA 0.701 5.271 4.550 0.033 0.000 0.326 94 Y C -0.492 175.324 175.900 -0.140 0.000 0.970 94 Y CA -0.695 57.333 58.100 -0.120 0.000 1.248 94 Y CB 1.332 39.728 38.460 -0.107 0.000 1.117 94 Y HN 0.666 nan 8.280 nan 0.000 0.476 95 A N 4.369 126.938 122.820 -0.418 0.000 2.330 95 A HA 0.775 5.116 4.320 0.034 0.000 0.327 95 A C -0.749 176.507 177.584 -0.546 0.000 1.155 95 A CA -0.542 51.233 52.037 -0.436 0.000 0.803 95 A CB 1.241 20.067 19.000 -0.290 0.000 1.208 95 A HN 0.647 nan 8.150 nan 0.000 0.477 96 T N 1.646 115.930 114.554 -0.450 0.000 2.848 96 T HA 0.589 4.959 4.350 0.034 0.000 0.285 96 T C 0.003 174.580 174.700 -0.206 0.000 0.995 96 T CA 0.050 61.932 62.100 -0.363 0.000 0.970 96 T CB 1.483 70.142 68.868 -0.350 0.000 0.976 96 T HN 1.135 nan 8.240 nan 0.000 0.441 97 A N 4.287 127.010 122.820 -0.162 0.000 2.404 97 A HA 0.394 4.735 4.320 0.034 0.000 0.273 97 A C 1.343 178.916 177.584 -0.018 0.000 1.144 97 A CA -0.361 51.634 52.037 -0.070 0.000 0.806 97 A CB 0.002 18.997 19.000 -0.008 0.000 1.080 97 A HN 0.810 nan 8.150 nan 0.000 0.509 98 M N 1.165 120.770 119.600 0.008 0.000 2.558 98 M HA 0.089 4.590 4.480 0.034 0.000 0.255 98 M C 0.581 176.897 176.300 0.027 0.000 1.113 98 M CA 0.919 56.239 55.300 0.033 0.000 1.097 98 M CB -1.462 31.180 32.600 0.071 0.000 1.426 98 M HN 0.890 nan 8.290 nan 0.000 0.488 99 E N -1.173 119.041 120.200 0.024 0.000 2.429 99 E HA 0.417 4.788 4.350 0.034 0.000 0.280 99 E C -2.974 173.646 176.600 0.033 0.000 1.068 99 E CA -2.144 54.270 56.400 0.023 0.000 0.837 99 E CB 0.625 30.331 29.700 0.011 0.000 1.357 99 E HN -0.203 nan 8.360 nan 0.000 0.455 100 P HA 0.025 nan 4.420 nan 0.000 0.260 100 P C -0.960 176.366 177.300 0.043 0.000 1.172 100 P CA 0.484 63.609 63.100 0.041 0.000 0.760 100 P CB 0.376 32.090 31.700 0.023 0.000 0.773 101 T N 3.694 118.298 114.554 0.083 0.000 2.921 101 T HA 0.422 4.793 4.350 0.034 0.000 0.297 101 T C -0.480 174.294 174.700 0.123 0.000 1.013 101 T CA -0.711 61.443 62.100 0.089 0.000 0.990 101 T CB 1.442 70.375 68.868 0.108 0.000 1.023 101 T HN 0.257 nan 8.240 nan 0.000 0.447 102 R N 2.177 122.717 120.500 0.067 0.000 2.338 102 R HA 0.683 5.044 4.340 0.034 0.000 0.317 102 R C -0.114 176.240 176.300 0.090 0.000 0.968 102 R CA -0.405 55.735 56.100 0.067 0.000 0.849 102 R CB 0.717 31.030 30.300 0.023 0.000 1.128 102 R HN 0.797 nan 8.270 nan 0.000 0.448 103 T N -0.023 114.641 114.554 0.184 0.000 2.930 103 T HA 0.483 4.853 4.350 0.034 0.000 0.290 103 T C -0.916 173.939 174.700 0.259 0.000 1.052 103 T CA -0.807 61.430 62.100 0.228 0.000 1.017 103 T CB 1.667 70.785 68.868 0.418 0.000 1.137 103 T HN 0.625 nan 8.240 nan 0.000 0.511 104 C N 2.549 122.003 119.300 0.256 0.000 2.381 104 C HA 0.737 5.217 4.460 0.034 0.000 0.328 104 C C -1.468 173.565 174.990 0.071 0.000 1.190 104 C CA -0.895 58.215 59.018 0.153 0.000 1.369 104 C CB -0.846 26.950 27.740 0.094 0.000 2.029 104 C HN 0.850 nan 8.230 nan 0.000 0.448 105 W N 4.976 126.145 121.300 -0.220 0.000 2.351 105 W HA 0.550 5.231 4.660 0.037 0.000 0.311 105 W C -0.435 175.883 176.519 -0.334 0.000 1.168 105 W CA -0.577 56.683 57.345 -0.143 0.000 1.200 105 W CB 0.365 29.800 29.460 -0.042 0.000 1.221 105 W HN 0.556 nan 8.180 nan 0.000 0.519 106 F N 3.260 123.311 119.950 0.168 0.000 2.382 106 F HA 0.259 4.807 4.527 0.034 0.000 0.361 106 F C 0.957 176.774 175.800 0.028 0.000 1.109 106 F CA -0.914 57.123 58.000 0.061 0.000 1.031 106 F CB 0.772 39.761 39.000 -0.017 0.000 1.234 106 F HN 0.239 nan 8.300 nan 0.000 0.445 107 S N 1.202 117.007 115.700 0.175 0.000 2.606 107 S HA 0.039 4.530 4.470 0.034 0.000 0.257 107 S C 1.322 175.949 174.600 0.045 0.000 1.327 107 S CA -0.361 57.895 58.200 0.093 0.000 0.984 107 S CB 0.962 64.203 63.200 0.068 0.000 0.941 107 S HN 0.806 nan 8.310 nan 0.000 0.576 108 E N 0.421 120.621 120.200 0.001 0.000 2.106 108 E HA -0.207 4.164 4.350 0.034 0.000 0.192 108 E C 1.802 178.398 176.600 -0.007 0.000 0.984 108 E CA 1.211 57.605 56.400 -0.010 0.000 0.806 108 E CB -0.165 29.544 29.700 0.016 0.000 0.750 108 E HN 0.625 nan 8.360 nan 0.000 0.458 109 K N 0.978 121.384 120.400 0.011 0.000 2.026 109 K HA -0.135 4.205 4.320 0.034 0.000 0.208 109 K C 2.166 178.757 176.600 -0.014 0.000 1.048 109 K CA 2.102 58.393 56.287 0.006 0.000 0.929 109 K CB -0.610 31.901 32.500 0.018 0.000 0.713 109 K HN 0.174 nan 8.250 nan 0.000 0.439 110 S N 0.072 115.779 115.700 0.012 0.000 2.402 110 S HA -0.077 4.414 4.470 0.034 0.000 0.229 110 S C 2.067 176.622 174.600 -0.077 0.000 1.021 110 S CA 0.987 59.208 58.200 0.035 0.000 0.974 110 S CB -0.526 62.760 63.200 0.144 0.000 0.800 110 S HN 0.319 nan 8.310 nan 0.000 0.484 111 L N 0.742 121.848 121.223 -0.195 0.000 2.093 111 L HA 0.004 4.364 4.340 0.034 0.000 0.208 111 L C 3.129 179.511 176.870 -0.814 0.000 1.085 111 L CA 1.172 55.628 54.840 -0.638 0.000 0.755 111 L CB -0.436 41.266 42.059 -0.595 0.000 0.904 111 L HN 0.300 nan 8.230 nan 0.000 0.435 112 R N -0.581 119.725 120.500 -0.324 0.000 2.091 112 R HA -0.136 4.225 4.340 0.034 0.000 0.238 112 R C 2.267 178.494 176.300 -0.122 0.000 1.136 112 R CA 1.909 57.933 56.100 -0.127 0.000 0.959 112 R CB -0.656 29.637 30.300 -0.012 0.000 0.856 112 R HN 0.339 nan 8.270 nan 0.000 0.437 113 T N 0.740 115.220 114.554 -0.122 0.000 2.708 113 T HA -0.106 4.264 4.350 0.034 0.000 0.266 113 T C 2.033 176.671 174.700 -0.103 0.000 1.037 113 T CA 1.334 63.395 62.100 -0.066 0.000 1.146 113 T CB -0.235 68.620 68.868 -0.022 0.000 0.865 113 T HN -0.011 nan 8.240 nan 0.000 0.435 114 V N 1.164 120.931 119.914 -0.246 0.000 2.255 114 V HA -0.160 3.981 4.120 0.034 0.000 0.247 114 V C 2.263 178.200 176.094 -0.261 0.000 1.051 114 V CA 1.718 63.812 62.300 -0.343 0.000 1.018 114 V CB -0.807 30.634 31.823 -0.637 0.000 0.641 114 V HN 0.370 nan 8.190 nan 0.000 0.445 115 F N 0.668 120.488 119.950 -0.217 0.000 2.171 115 F HA -0.086 4.461 4.527 0.033 0.000 0.300 115 F C 2.515 178.236 175.800 -0.132 0.000 1.090 115 F CA 1.054 58.929 58.000 -0.209 0.000 1.293 115 F CB -1.004 37.876 39.000 -0.200 0.000 1.013 115 F HN 0.102 nan 8.300 nan 0.000 0.486 116 R N -0.781 119.768 120.500 0.082 0.000 2.189 116 R HA -0.062 4.298 4.340 0.034 0.000 0.223 116 R C 1.918 178.243 176.300 0.042 0.000 1.092 116 R CA 1.548 57.678 56.100 0.051 0.000 0.989 116 R CB -0.740 29.581 30.300 0.036 0.000 0.876 116 R HN 0.205 nan 8.270 nan 0.000 0.457 117 T N -0.327 114.250 114.554 0.039 0.000 2.978 117 T HA -0.057 4.313 4.350 0.034 0.000 0.262 117 T C 0.158 174.905 174.700 0.078 0.000 1.063 117 T CA 0.903 63.047 62.100 0.072 0.000 1.140 117 T CB 0.109 69.054 68.868 0.128 0.000 0.886 117 T HN 0.087 nan 8.240 nan 0.000 0.470 118 D N 0.315 120.732 120.400 0.027 0.000 2.375 118 D HA 0.160 4.820 4.640 0.034 0.000 0.241 118 D C 0.447 176.742 176.300 -0.007 0.000 1.361 118 D CA -0.322 53.691 54.000 0.022 0.000 0.995 118 D CB 1.125 41.941 40.800 0.027 0.000 1.312 118 D HN 0.048 nan 8.370 nan 0.000 0.576 119 E N 1.908 122.113 120.200 0.009 0.000 2.160 119 E HA -0.196 4.175 4.350 0.034 0.000 0.195 119 E C 0.419 177.005 176.600 -0.022 0.000 0.991 119 E CA 1.013 57.400 56.400 -0.023 0.000 0.810 119 E CB 0.384 30.096 29.700 0.021 0.000 0.742 119 E HN 0.394 nan 8.360 nan 0.000 0.466 120 D N -0.171 120.253 120.400 0.040 0.000 2.263 120 D HA -0.138 4.522 4.640 0.034 0.000 0.208 120 D C 1.582 177.886 176.300 0.006 0.000 0.971 120 D CA 0.620 54.677 54.000 0.096 0.000 0.867 120 D CB 0.002 40.842 40.800 0.067 0.000 0.929 120 D HN 0.235 nan 8.370 nan 0.000 0.492 121 M N -0.154 119.397 119.600 -0.082 0.000 2.374 121 M HA -0.023 4.478 4.480 0.034 0.000 0.264 121 M C 2.009 178.162 176.300 -0.245 0.000 1.067 121 M CA 0.532 55.767 55.300 -0.109 0.000 1.103 121 M CB -0.520 31.975 32.600 -0.175 0.000 1.402 121 M HN 0.107 nan 8.290 nan 0.000 0.444 122 I N -0.693 119.470 120.570 -0.678 0.000 2.179 122 I HA -0.311 3.879 4.170 0.034 0.000 0.242 122 I C 1.927 177.345 176.117 -1.165 0.000 1.088 122 I CA 1.492 61.959 61.300 -1.388 0.000 1.357 122 I CB -0.440 36.533 38.000 -1.710 0.000 1.051 122 I HN 0.093 nan 8.210 nan 0.000 0.409 123 F N 0.392 120.006 119.950 -0.560 0.000 2.367 123 F HA -0.077 4.470 4.527 0.033 0.000 0.298 123 F C 2.524 178.262 175.800 -0.103 0.000 1.094 123 F CA 0.619 58.419 58.000 -0.334 0.000 1.409 123 F CB -0.308 38.572 39.000 -0.200 0.000 1.064 123 F HN -0.008 nan 8.300 nan 0.000 0.528 124 E N 0.617 120.842 120.200 0.042 0.000 2.077 124 E HA -0.171 4.199 4.350 0.034 0.000 0.193 124 E C 2.408 179.070 176.600 0.103 0.000 0.989 124 E CA 1.188 57.632 56.400 0.073 0.000 0.800 124 E CB -0.346 29.378 29.700 0.041 0.000 0.746 124 E HN 0.451 nan 8.360 nan 0.000 0.452 125 I N 0.313 120.924 120.570 0.069 0.000 2.439 125 I HA -0.217 3.973 4.170 0.034 0.000 0.251 125 I C 2.151 178.499 176.117 0.385 0.000 1.139 125 I CA 0.565 61.986 61.300 0.202 0.000 1.438 125 I CB -0.204 37.899 38.000 0.171 0.000 1.085 125 I HN -0.028 nan 8.210 nan 0.000 0.427 126 F N 1.510 121.484 119.950 0.040 0.000 2.075 126 F HA -0.204 4.345 4.527 0.037 0.000 0.297 126 F C 2.589 178.455 175.800 0.110 0.000 1.113 126 F CA 1.308 59.343 58.000 0.058 0.000 1.218 126 F CB -1.008 37.999 39.000 0.012 0.000 0.984 126 F HN 0.002 nan 8.300 nan 0.000 0.472 127 K N 0.567 121.158 120.400 0.319 0.000 2.044 127 K HA -0.258 4.082 4.320 0.034 0.000 0.210 127 K C 2.112 178.790 176.600 0.129 0.000 1.049 127 K CA 1.706 58.110 56.287 0.194 0.000 0.927 127 K CB -0.476 32.121 32.500 0.162 0.000 0.713 127 K HN 0.226 nan 8.250 nan 0.000 0.443 128 N N -0.386 118.393 118.700 0.133 0.000 2.104 128 N HA -0.210 4.550 4.740 0.034 0.000 0.190 128 N C 1.670 177.087 175.510 -0.154 0.000 1.024 128 N CA 1.573 54.630 53.050 0.011 0.000 0.853 128 N CB -0.121 38.389 38.487 0.038 0.000 1.008 128 N HN 0.295 nan 8.380 nan 0.000 0.424 129 Y N 0.875 121.175 120.300 0.001 0.000 2.365 129 Y HA 0.106 4.675 4.550 0.032 0.000 0.293 129 Y C 2.340 178.200 175.900 -0.067 0.000 1.119 129 Y CA 0.327 58.397 58.100 -0.051 0.000 1.203 129 Y CB -0.133 38.314 38.460 -0.023 0.000 1.026 129 Y HN 0.007 nan 8.280 nan 0.000 0.549 130 L N -0.863 120.409 121.223 0.082 0.000 2.012 130 L HA -0.273 4.088 4.340 0.034 0.000 0.210 130 L C 2.316 179.184 176.870 -0.004 0.000 1.073 130 L CA 1.870 56.731 54.840 0.036 0.000 0.748 130 L CB -0.795 41.297 42.059 0.055 0.000 0.891 130 L HN 0.170 nan 8.230 nan 0.000 0.431 131 T N -0.747 113.787 114.554 -0.033 0.000 2.746 131 T HA -0.209 4.161 4.350 0.034 0.000 0.267 131 T C 1.903 176.477 174.700 -0.209 0.000 1.039 131 T CA 1.309 63.380 62.100 -0.049 0.000 1.142 131 T CB -0.078 68.794 68.868 0.006 0.000 0.866 131 T HN 0.260 nan 8.240 nan 0.000 0.444 132 K N 0.467 120.574 120.400 -0.488 0.000 2.002 132 K HA -0.053 4.288 4.320 0.034 0.000 0.209 132 K C 2.350 178.857 176.600 -0.155 0.000 1.048 132 K CA 1.067 56.911 56.287 -0.738 0.000 0.930 132 K CB -0.530 31.505 32.500 -0.774 0.000 0.714 132 K HN 0.108 nan 8.250 nan 0.000 0.438 133 V N 1.465 121.373 119.914 -0.010 0.000 2.332 133 V HA -0.300 3.840 4.120 0.034 0.000 0.248 133 V C 2.341 178.494 176.094 0.100 0.000 1.055 133 V CA 2.128 64.491 62.300 0.105 0.000 1.038 133 V CB -0.782 31.083 31.823 0.071 0.000 0.651 133 V HN 0.405 nan 8.190 nan 0.000 0.450 134 A N -1.150 121.705 122.820 0.058 0.000 1.933 134 A HA -0.261 4.079 4.320 0.034 0.000 0.218 134 A C 2.143 179.784 177.584 0.095 0.000 1.175 134 A CA 2.063 54.143 52.037 0.070 0.000 0.628 134 A CB -0.712 18.328 19.000 0.066 0.000 0.814 134 A HN 0.636 nan 8.150 nan 0.000 0.444 135 Y N -0.841 119.435 120.300 -0.041 0.000 2.089 135 Y HA -0.261 4.328 4.550 0.064 0.000 0.282 135 Y C 2.219 178.075 175.900 -0.073 0.000 1.139 135 Y CA 1.930 59.991 58.100 -0.065 0.000 1.123 135 Y CB -0.726 37.686 38.460 -0.079 0.000 0.980 135 Y HN 0.395 nan 8.280 nan 0.000 0.493 136 Y N -0.383 119.950 120.300 0.055 0.000 2.165 136 Y HA -0.257 4.303 4.550 0.016 0.000 0.286 136 Y C 2.700 178.562 175.900 -0.063 0.000 1.155 136 Y CA 1.167 59.245 58.100 -0.037 0.000 1.164 136 Y CB -0.824 37.661 38.460 0.042 0.000 0.978 136 Y HN 0.248 nan 8.280 nan 0.000 0.513 137 A N 0.403 123.300 122.820 0.128 0.000 1.908 137 A HA -0.278 4.063 4.320 0.034 0.000 0.218 137 A C 2.221 179.819 177.584 0.024 0.000 1.181 137 A CA 2.014 54.092 52.037 0.067 0.000 0.627 137 A CB -0.799 18.236 19.000 0.059 0.000 0.818 137 A HN 0.466 nan 8.150 nan 0.000 0.445 138 R N -0.794 119.699 120.500 -0.012 0.000 2.096 138 R HA -0.172 4.189 4.340 0.034 0.000 0.235 138 R C 2.097 178.384 176.300 -0.022 0.000 1.127 138 R CA 1.638 57.723 56.100 -0.025 0.000 0.968 138 R CB -0.192 30.083 30.300 -0.043 0.000 0.861 138 R HN 0.539 nan 8.270 nan 0.000 0.440 139 Q N -0.139 119.606 119.800 -0.092 0.000 2.167 139 Q HA 0.002 4.363 4.340 0.034 0.000 0.202 139 Q C 1.064 177.079 176.000 0.026 0.000 0.970 139 Q CA 0.730 56.510 55.803 -0.038 0.000 0.855 139 Q CB -0.153 28.445 28.738 -0.234 0.000 0.911 139 Q HN 0.172 nan 8.270 nan 0.000 0.438 150 T N 1.085 115.643 114.554 0.006 0.000 2.833 150 T HA -0.040 4.330 4.350 0.034 0.000 0.269 150 T C 1.702 176.408 174.700 0.011 0.000 1.054 150 T CA 1.226 63.335 62.100 0.016 0.000 1.135 150 T CB -0.271 68.612 68.868 0.026 0.000 0.869 150 T HN 0.121 nan 8.240 nan 0.000 0.466 151 I N 1.370 121.938 120.570 -0.003 0.000 2.361 151 I HA -0.122 4.069 4.170 0.034 0.000 0.251 151 I C 2.359 178.468 176.117 -0.014 0.000 1.133 151 I CA 1.325 62.619 61.300 -0.011 0.000 1.413 151 I CB -0.963 37.023 38.000 -0.025 0.000 1.073 151 I HN 0.287 nan 8.210 nan 0.000 0.424 152 R N 0.696 121.182 120.500 -0.022 0.000 2.092 152 R HA -0.063 4.297 4.340 0.034 0.000 0.231 152 R C 2.364 178.621 176.300 -0.073 0.000 1.119 152 R CA 1.119 57.196 56.100 -0.039 0.000 0.970 152 R CB -0.218 30.059 30.300 -0.039 0.000 0.864 152 R HN 0.325 nan 8.270 nan 0.000 0.440 153 I N 0.937 121.462 120.570 -0.075 0.000 2.226 153 I HA -0.285 3.905 4.170 0.034 0.000 0.245 153 I C 2.159 178.196 176.117 -0.134 0.000 1.100 153 I CA 1.315 62.515 61.300 -0.167 0.000 1.374 153 I CB -0.327 37.634 38.000 -0.065 0.000 1.057 153 I HN 0.137 nan 8.210 nan 0.000 0.413 154 L N 0.149 121.397 121.223 0.043 0.000 2.046 154 L HA -0.191 4.170 4.340 0.034 0.000 0.208 154 L C 2.756 179.701 176.870 0.125 0.000 1.077 154 L CA 1.370 56.298 54.840 0.147 0.000 0.747 154 L CB -0.616 41.498 42.059 0.093 0.000 0.896 154 L HN 0.143 nan 8.230 nan 0.000 0.432 155 R N -0.216 120.313 120.500 0.049 0.000 2.081 155 R HA -0.190 4.171 4.340 0.034 0.000 0.235 155 R C 2.210 178.545 176.300 0.058 0.000 1.131 155 R CA 1.312 57.455 56.100 0.072 0.000 0.960 155 R CB -0.404 29.911 30.300 0.025 0.000 0.856 155 R HN 0.166 nan 8.270 nan 0.000 0.436 156 L N 0.029 121.213 121.223 -0.065 0.000 1.994 156 L HA -0.125 4.235 4.340 0.034 0.000 0.208 156 L C 1.712 178.537 176.870 -0.075 0.000 1.071 156 L CA 1.779 56.532 54.840 -0.145 0.000 0.745 156 L CB -0.574 41.290 42.059 -0.326 0.000 0.892 156 L HN 0.110 nan 8.230 nan 0.000 0.431 157 F N -1.918 118.062 119.950 0.051 0.000 2.134 157 F HA -0.275 4.275 4.527 0.039 0.000 0.299 157 F C 2.413 178.244 175.800 0.052 0.000 1.097 157 F CA 1.470 59.499 58.000 0.047 0.000 1.264 157 F CB -0.544 38.494 39.000 0.063 0.000 1.001 157 F HN 0.210 nan 8.300 nan 0.000 0.479 158 Y N 1.265 121.659 120.300 0.156 0.000 2.200 158 Y HA -0.236 4.334 4.550 0.032 0.000 0.290 158 Y C 2.329 178.242 175.900 0.022 0.000 1.137 158 Y CA 1.819 59.957 58.100 0.064 0.000 1.163 158 Y CB -0.600 37.882 38.460 0.037 0.000 0.988 158 Y HN 0.012 nan 8.280 nan 0.000 0.518 159 E N 0.056 120.204 120.200 -0.086 0.000 2.058 159 E HA -0.184 4.186 4.350 0.034 0.000 0.194 159 E C 2.011 178.507 176.600 -0.174 0.000 0.997 159 E CA 1.472 57.770 56.400 -0.169 0.000 0.801 159 E CB -0.584 29.090 29.700 -0.042 0.000 0.746 159 E HN 0.389 nan 8.360 nan 0.000 0.450 160 L N 0.197 121.376 121.223 -0.073 0.000 2.042 160 L HA -0.188 4.173 4.340 0.034 0.000 0.210 160 L C 2.605 179.429 176.870 -0.077 0.000 1.076 160 L CA 1.591 56.409 54.840 -0.036 0.000 0.749 160 L CB -1.284 40.809 42.059 0.058 0.000 0.893 160 L HN 0.425 nan 8.230 nan 0.000 0.432 161 C N -0.847 118.386 119.300 -0.111 0.000 2.462 161 C HA -0.134 4.346 4.460 0.034 0.000 0.278 161 C C 3.279 178.095 174.990 -0.291 0.000 1.253 161 C CA 1.240 60.160 59.018 -0.163 0.000 1.713 161 C CB -0.860 26.795 27.740 -0.142 0.000 2.049 161 C HN 0.746 nan 8.230 nan 0.000 0.477 162 S N -0.639 114.791 115.700 -0.451 0.000 2.423 162 S HA -0.129 4.361 4.470 0.034 0.000 0.231 162 S C 1.896 176.347 174.600 -0.248 0.000 1.014 162 S CA 1.855 59.797 58.200 -0.430 0.000 0.965 162 S CB -0.593 62.233 63.200 -0.622 0.000 0.785 162 S HN 0.652 nan 8.310 nan 0.000 0.495 163 S N 0.322 115.900 115.700 -0.204 0.000 2.412 163 S HA 0.131 4.621 4.470 0.034 0.000 0.223 163 S C 1.718 176.276 174.600 -0.070 0.000 1.048 163 S CA 0.353 58.483 58.200 -0.116 0.000 0.954 163 S CB -0.137 63.004 63.200 -0.099 0.000 0.840 163 S HN 0.520 nan 8.310 nan 0.000 0.503 164 Q N 0.427 120.190 119.800 -0.061 0.000 2.214 164 Q HA 0.333 4.694 4.340 0.034 0.000 0.229 164 Q C 0.685 176.687 176.000 0.004 0.000 0.835 164 Q CA 0.082 55.872 55.803 -0.022 0.000 0.953 164 Q CB 0.155 28.886 28.738 -0.012 0.000 1.131 164 Q HN 0.459 nan 8.270 nan 0.000 0.501 165 G N 1.567 110.365 108.800 -0.004 0.000 2.378 165 G HA2 0.233 4.213 3.960 0.034 0.000 0.255 165 G HA3 0.233 4.213 3.960 0.034 0.000 0.255 165 G C -0.379 174.631 174.900 0.184 0.000 1.270 165 G CA -0.174 44.974 45.100 0.080 0.000 0.876 165 G HN -0.047 nan 8.290 nan 0.000 0.521 166 K N 1.231 121.727 120.400 0.159 0.000 2.159 166 K HA 0.314 4.655 4.320 0.034 0.000 0.266 166 K C -0.015 176.593 176.600 0.014 0.000 0.975 166 K CA -0.959 55.389 56.287 0.102 0.000 0.865 166 K CB 1.928 34.444 32.500 0.027 0.000 1.087 166 K HN 0.411 nan 8.250 nan 0.000 0.446 167 R N 2.122 122.557 120.500 -0.109 0.000 2.248 167 R HA 0.147 4.508 4.340 0.034 0.000 0.328 167 R C -1.196 174.948 176.300 -0.260 0.000 1.067 167 R CA -0.104 55.736 56.100 -0.433 0.000 0.924 167 R CB 0.374 30.437 30.300 -0.395 0.000 1.013 167 R HN 0.337 nan 8.270 nan 0.000 0.454 168 V N 6.190 125.936 119.914 -0.279 0.000 2.340 168 V HA 0.538 4.679 4.120 0.034 0.000 0.277 168 V C 0.900 176.890 176.094 -0.173 0.000 1.017 168 V CA 0.100 62.296 62.300 -0.173 0.000 0.820 168 V CB 0.480 32.225 31.823 -0.131 0.000 1.028 168 V HN 1.075 nan 8.190 nan 0.000 0.436 169 G N 4.573 113.288 108.800 -0.141 0.000 2.547 169 G HA2 -0.231 3.749 3.960 0.034 0.000 0.271 169 G HA3 -0.231 3.749 3.960 0.034 0.000 0.271 169 G C 0.047 174.853 174.900 -0.157 0.000 1.209 169 G CA 0.386 45.417 45.100 -0.116 0.000 0.959 169 G HN 0.591 nan 8.290 nan 0.000 0.563 170 D N 2.160 122.490 120.400 -0.118 0.000 2.889 170 D HA 0.409 5.069 4.640 0.034 0.000 0.243 170 D C 1.046 177.260 176.300 -0.142 0.000 1.270 170 D CA 1.103 55.035 54.000 -0.113 0.000 0.838 170 D CB -0.156 40.624 40.800 -0.033 0.000 1.040 170 D HN 0.812 nan 8.370 nan 0.000 0.480 171 T N -3.089 111.308 114.554 -0.261 0.000 2.865 171 T HA 0.550 4.921 4.350 0.034 0.000 0.294 171 T C -0.733 173.725 174.700 -0.404 0.000 1.119 171 T CA -0.788 61.131 62.100 -0.301 0.000 1.007 171 T CB 1.647 70.257 68.868 -0.431 0.000 1.225 171 T HN -0.126 nan 8.240 nan 0.000 0.515 172 Y N 0.040 120.245 120.300 -0.159 0.000 2.377 172 Y HA 0.572 5.143 4.550 0.034 0.000 0.339 172 Y C 0.480 176.305 175.900 -0.125 0.000 1.011 172 Y CA -0.756 57.280 58.100 -0.108 0.000 1.093 172 Y CB 1.985 40.406 38.460 -0.066 0.000 1.201 172 Y HN 0.656 nan 8.280 nan 0.000 0.455 173 E N 3.979 124.205 120.200 0.044 0.000 2.176 173 E HA 0.479 4.849 4.350 0.034 0.000 0.267 173 E C -1.260 175.361 176.600 0.034 0.000 0.893 173 E CA -0.598 55.803 56.400 0.002 0.000 0.761 173 E CB 2.081 31.761 29.700 -0.033 0.000 1.133 173 E HN 0.496 nan 8.360 nan 0.000 0.409 174 I N 2.317 122.903 120.570 0.027 0.000 2.330 174 I HA 0.173 4.364 4.170 0.034 0.000 0.289 174 I C -0.015 176.118 176.117 0.026 0.000 1.001 174 I CA -0.455 60.865 61.300 0.033 0.000 1.193 174 I CB 1.549 39.576 38.000 0.046 0.000 1.345 174 I HN 0.307 nan 8.210 nan 0.000 0.461 175 T N 8.391 122.957 114.554 0.021 0.000 2.723 175 T HA 0.572 4.942 4.350 0.034 0.000 0.297 175 T C -0.342 174.371 174.700 0.021 0.000 0.925 175 T CA -0.156 61.954 62.100 0.017 0.000 1.030 175 T CB 0.077 68.951 68.868 0.011 0.000 0.905 175 T HN 0.589 nan 8.240 nan 0.000 0.502 176 M N 5.281 124.897 119.600 0.027 0.000 2.394 176 M HA 0.276 4.776 4.480 0.034 0.000 0.267 176 M C -3.037 173.285 176.300 0.037 0.000 0.992 176 M CA -1.234 54.085 55.300 0.031 0.000 0.858 176 M CB 2.067 34.691 32.600 0.041 0.000 2.027 176 M HN 0.162 nan 8.290 nan 0.000 0.508 177 P HA 0.309 nan 4.420 nan 0.000 0.262 177 P C -1.267 176.055 177.300 0.038 0.000 1.620 177 P CA -0.279 62.840 63.100 0.032 0.000 1.089 177 P CB 0.200 31.913 31.700 0.021 0.000 1.601 178 L N 3.657 124.913 121.223 0.056 0.000 2.335 178 L HA 0.332 4.693 4.340 0.034 0.000 0.268 178 L C 0.370 177.281 176.870 0.069 0.000 1.037 178 L CA -0.455 54.423 54.840 0.064 0.000 0.895 178 L CB 0.120 42.238 42.059 0.097 0.000 1.266 178 L HN 0.223 nan 8.230 nan 0.000 0.439 179 S N 2.361 118.088 115.700 0.045 0.000 2.573 179 S HA 0.084 4.574 4.470 0.034 0.000 0.277 179 S C 0.923 175.551 174.600 0.048 0.000 1.346 179 S CA -0.191 58.034 58.200 0.041 0.000 1.034 179 S CB 0.657 63.871 63.200 0.023 0.000 0.879 179 S HN 0.738 nan 8.310 nan 0.000 0.528 180 Q N 0.913 120.744 119.800 0.052 0.000 2.181 180 Q HA -0.189 4.171 4.340 0.034 0.000 0.205 180 Q C 2.118 178.140 176.000 0.037 0.000 0.980 180 Q CA 1.645 57.482 55.803 0.057 0.000 0.862 180 Q CB -0.247 28.527 28.738 0.059 0.000 0.905 180 Q HN 0.838 nan 8.270 nan 0.000 0.429 181 K N 0.317 120.730 120.400 0.020 0.000 2.057 181 K HA -0.100 4.240 4.320 0.034 0.000 0.206 181 K C 2.220 178.823 176.600 0.005 0.000 1.050 181 K CA 1.327 57.618 56.287 0.006 0.000 0.935 181 K CB 0.079 32.572 32.500 -0.011 0.000 0.715 181 K HN -0.007 nan 8.250 nan 0.000 0.439 182 S N 1.217 116.919 115.700 0.005 0.000 2.368 182 S HA -0.116 4.375 4.470 0.034 0.000 0.225 182 S C 1.870 176.462 174.600 -0.013 0.000 1.030 182 S CA 1.336 59.534 58.200 -0.002 0.000 0.999 182 S CB -0.247 62.953 63.200 0.001 0.000 0.844 182 S HN 0.283 nan 8.310 nan 0.000 0.459 183 I N 1.339 121.901 120.570 -0.013 0.000 2.208 183 I HA -0.176 4.014 4.170 0.034 0.000 0.245 183 I C 2.671 178.766 176.117 -0.037 0.000 1.097 183 I CA 1.228 62.499 61.300 -0.048 0.000 1.363 183 I CB -0.902 37.073 38.000 -0.041 0.000 1.051 183 I HN 0.371 nan 8.210 nan 0.000 0.413 184 G N 0.463 109.260 108.800 -0.005 0.000 2.418 184 G HA2 -0.215 3.765 3.960 0.034 0.000 0.217 184 G HA3 -0.215 3.765 3.960 0.034 0.000 0.217 184 G C 1.512 176.415 174.900 0.006 0.000 1.158 184 G CA 0.550 45.655 45.100 0.009 0.000 0.771 184 G HN 0.433 nan 8.290 nan 0.000 0.545 185 E N -0.167 120.034 120.200 0.001 0.000 2.150 185 E HA 0.021 4.391 4.350 0.034 0.000 0.193 185 E C 2.393 178.988 176.600 -0.010 0.000 0.985 185 E CA 0.317 56.717 56.400 -0.000 0.000 0.814 185 E CB -0.033 29.666 29.700 -0.002 0.000 0.752 185 E HN 0.481 nan 8.360 nan 0.000 0.466 186 I N 0.825 121.381 120.570 -0.022 0.000 2.333 186 I HA -0.171 4.020 4.170 0.034 0.000 0.246 186 I C 2.482 178.578 176.117 -0.035 0.000 1.106 186 I CA 1.391 62.672 61.300 -0.032 0.000 1.411 186 I CB -0.013 37.958 38.000 -0.049 0.000 1.082 186 I HN 0.167 nan 8.210 nan 0.000 0.420 187 T N -2.356 112.173 114.554 -0.040 0.000 3.060 187 T HA 0.253 4.624 4.350 0.034 0.000 0.249 187 T C 1.407 176.095 174.700 -0.019 0.000 1.079 187 T CA 0.358 62.434 62.100 -0.041 0.000 1.013 187 T CB 0.370 69.201 68.868 -0.062 0.000 0.975 187 T HN 0.456 nan 8.240 nan 0.000 0.518 188 G N 0.805 109.602 108.800 -0.005 0.000 2.256 188 G HA2 -0.133 3.847 3.960 0.034 0.000 0.272 188 G HA3 -0.133 3.847 3.960 0.034 0.000 0.272 188 G C -0.209 174.706 174.900 0.025 0.000 1.076 188 G CA -0.022 45.084 45.100 0.011 0.000 0.882 188 G HN 0.738 nan 8.290 nan 0.000 0.497 189 V N 0.797 120.730 119.914 0.033 0.000 2.604 189 V HA 0.401 4.542 4.120 0.034 0.000 0.305 189 V C 0.772 176.920 176.094 0.089 0.000 1.043 189 V CA -1.239 61.092 62.300 0.052 0.000 0.888 189 V CB 1.885 33.725 31.823 0.028 0.000 0.995 189 V HN 0.489 nan 8.190 nan 0.000 0.429 190 H N 4.722 123.780 119.070 -0.020 0.000 3.001 190 H HA 0.021 4.583 4.556 0.010 0.000 0.334 190 H C 1.470 176.744 175.328 -0.090 0.000 1.034 190 H CA 0.466 56.477 56.048 -0.061 0.000 1.420 190 H CB 0.820 30.502 29.762 -0.133 0.000 1.405 190 H HN 0.945 nan 8.280 nan 0.000 0.593 191 H N 2.969 121.844 119.070 -0.326 0.000 2.426 191 H HA -0.117 4.451 4.556 0.020 0.000 0.298 191 H C 1.637 176.899 175.328 -0.110 0.000 1.107 191 H CA 1.551 57.478 56.048 -0.203 0.000 1.298 191 H CB -0.519 29.097 29.762 -0.242 0.000 1.377 191 H HN 0.320 nan 8.280 nan 0.000 0.519 192 V N 1.170 120.756 119.914 -0.545 0.000 2.591 192 V HA -0.151 3.989 4.120 0.034 0.000 0.249 192 V C 2.509 178.583 176.094 -0.033 0.000 1.053 192 V CA 1.834 64.020 62.300 -0.189 0.000 1.068 192 V CB -0.683 31.055 31.823 -0.143 0.000 0.689 192 V HN 0.432 nan 8.190 nan 0.000 0.462 193 T N 0.253 114.803 114.554 -0.006 0.000 2.904 193 T HA -0.077 4.294 4.350 0.034 0.000 0.267 193 T C 1.993 176.717 174.700 0.040 0.000 1.059 193 T CA 1.265 63.386 62.100 0.034 0.000 1.137 193 T CB 0.000 68.899 68.868 0.051 0.000 0.879 193 T HN 0.286 nan 8.240 nan 0.000 0.467 194 V N 1.503 121.438 119.914 0.035 0.000 2.343 194 V HA -0.157 3.983 4.120 0.034 0.000 0.247 194 V C 2.687 178.824 176.094 0.072 0.000 1.051 194 V CA 1.694 64.028 62.300 0.058 0.000 1.036 194 V CB -0.792 31.064 31.823 0.054 0.000 0.654 194 V HN 0.416 nan 8.190 nan 0.000 0.451 195 S N -0.752 114.983 115.700 0.057 0.000 2.368 195 S HA -0.217 4.273 4.470 0.034 0.000 0.225 195 S C 2.123 176.756 174.600 0.054 0.000 1.030 195 S CA 1.639 59.874 58.200 0.058 0.000 0.999 195 S CB -0.360 62.871 63.200 0.052 0.000 0.844 195 S HN 0.507 nan 8.310 nan 0.000 0.459 196 R N 0.880 121.409 120.500 0.048 0.000 2.073 196 R HA -0.091 4.269 4.340 0.034 0.000 0.234 196 R C 2.119 178.452 176.300 0.055 0.000 1.134 196 R CA 1.564 57.692 56.100 0.046 0.000 0.952 196 R CB -0.522 29.804 30.300 0.043 0.000 0.850 196 R HN 0.282 nan 8.270 nan 0.000 0.433 197 V N 1.654 121.609 119.914 0.069 0.000 2.287 197 V HA -0.283 3.857 4.120 0.034 0.000 0.248 197 V C 2.456 178.608 176.094 0.096 0.000 1.053 197 V CA 1.822 64.175 62.300 0.088 0.000 1.027 197 V CB -0.488 31.403 31.823 0.113 0.000 0.646 197 V HN 0.353 nan 8.190 nan 0.000 0.447 198 L N -0.030 121.256 121.223 0.106 0.000 2.083 198 L HA -0.141 4.220 4.340 0.034 0.000 0.209 198 L C 2.717 179.613 176.870 0.043 0.000 1.083 198 L CA 1.481 56.372 54.840 0.085 0.000 0.752 198 L CB -0.764 41.355 42.059 0.100 0.000 0.899 198 L HN 0.378 nan 8.230 nan 0.000 0.433 199 A N -0.931 121.913 122.820 0.041 0.000 1.930 199 A HA -0.215 4.125 4.320 0.034 0.000 0.217 199 A C 2.543 180.139 177.584 0.020 0.000 1.175 199 A CA 1.936 53.988 52.037 0.025 0.000 0.627 199 A CB -0.560 18.455 19.000 0.025 0.000 0.815 199 A HN 0.383 nan 8.150 nan 0.000 0.443 200 S N -0.409 115.309 115.700 0.030 0.000 2.355 200 S HA -0.073 4.418 4.470 0.034 0.000 0.222 200 S C 1.953 176.567 174.600 0.023 0.000 1.031 200 S CA 1.305 59.522 58.200 0.028 0.000 0.993 200 S CB -0.484 62.739 63.200 0.038 0.000 0.859 200 S HN 0.486 nan 8.310 nan 0.000 0.453 201 L N 1.122 122.362 121.223 0.028 0.000 2.079 201 L HA -0.098 4.262 4.340 0.034 0.000 0.210 201 L C 2.753 179.620 176.870 -0.005 0.000 1.081 201 L CA 1.662 56.512 54.840 0.016 0.000 0.752 201 L CB -0.422 41.639 42.059 0.003 0.000 0.896 201 L HN 0.380 nan 8.230 nan 0.000 0.433 202 K N -0.190 120.203 120.400 -0.011 0.000 2.031 202 K HA -0.170 4.170 4.320 0.034 0.000 0.205 202 K C 2.440 179.015 176.600 -0.042 0.000 1.049 202 K CA 0.784 57.054 56.287 -0.030 0.000 0.939 202 K CB -0.002 32.486 32.500 -0.020 0.000 0.717 202 K HN 0.012 nan 8.250 nan 0.000 0.438 203 R N 1.039 121.526 120.500 -0.022 0.000 2.127 203 R HA -0.097 4.264 4.340 0.034 0.000 0.238 203 R C 0.849 177.133 176.300 -0.028 0.000 1.134 203 R CA 1.361 57.447 56.100 -0.023 0.000 0.975 203 R CB -0.040 30.256 30.300 -0.007 0.000 0.865 203 R HN 0.284 nan 8.270 nan 0.000 0.447 204 E N 0.596 120.785 120.200 -0.018 0.000 2.444 204 E HA 0.058 4.429 4.350 0.034 0.000 0.191 204 E C -0.201 176.385 176.600 -0.023 0.000 1.041 204 E CA -0.220 56.173 56.400 -0.011 0.000 0.883 204 E CB -0.084 29.622 29.700 0.011 0.000 1.024 204 E HN 0.225 nan 8.360 nan 0.000 0.470 205 N N 0.490 119.153 118.700 -0.061 0.000 2.754 205 N HA -0.216 4.545 4.740 0.034 0.000 0.248 205 N C 0.660 176.163 175.510 -0.012 0.000 1.093 205 N CA 0.617 53.599 53.050 -0.113 0.000 0.699 205 N CB -1.520 36.894 38.487 -0.121 0.000 1.016 205 N HN 0.335 nan 8.380 nan 0.000 0.552 206 I N -0.547 120.042 120.570 0.032 0.000 2.729 206 I HA 0.158 4.349 4.170 0.034 0.000 0.256 206 I C 0.938 177.141 176.117 0.142 0.000 1.115 206 I CA 0.559 61.913 61.300 0.091 0.000 1.446 206 I CB 0.374 38.411 38.000 0.062 0.000 1.176 206 I HN 0.146 nan 8.210 nan 0.000 0.446 207 L N 0.060 121.335 121.223 0.087 0.000 2.513 207 L HA 0.462 4.823 4.340 0.034 0.000 0.261 207 L C -2.200 174.685 176.870 0.025 0.000 0.945 207 L CA -0.641 54.229 54.840 0.049 0.000 0.848 207 L CB 2.395 44.362 42.059 -0.153 0.000 1.334 207 L HN -0.148 nan 8.230 nan 0.000 0.407 208 D N 3.813 124.266 120.400 0.088 0.000 2.425 208 D HA 0.282 4.942 4.640 0.034 0.000 0.240 208 D C -1.094 175.201 176.300 -0.009 0.000 1.080 208 D CA -0.221 53.815 54.000 0.060 0.000 0.836 208 D CB 1.592 42.499 40.800 0.180 0.000 1.125 208 D HN 0.329 nan 8.370 nan 0.000 0.525 209 K N 4.538 124.915 120.400 -0.037 0.000 2.296 209 K HA 0.214 4.555 4.320 0.034 0.000 0.257 209 K C -0.014 176.596 176.600 0.016 0.000 1.088 209 K CA -0.419 55.849 56.287 -0.031 0.000 0.980 209 K CB 0.494 32.975 32.500 -0.031 0.000 1.430 209 K HN 0.438 nan 8.250 nan 0.000 0.441 210 K N 1.361 121.773 120.400 0.021 0.000 2.488 210 K HA 0.187 4.527 4.320 0.034 0.000 0.255 210 K C 1.593 178.211 176.600 0.030 0.000 1.036 210 K CA -0.242 56.061 56.287 0.026 0.000 0.990 210 K CB 0.221 32.736 32.500 0.025 0.000 1.304 210 K HN 0.286 nan 8.250 nan 0.000 0.505 211 K N 1.189 121.605 120.400 0.026 0.000 2.001 211 K HA -0.131 4.209 4.320 0.034 0.000 0.208 211 K C 1.476 178.092 176.600 0.026 0.000 1.048 211 K CA 2.134 58.436 56.287 0.026 0.000 0.932 211 K CB -1.013 31.499 32.500 0.019 0.000 0.715 211 K HN 0.792 nan 8.250 nan 0.000 0.437 212 N N -0.490 118.223 118.700 0.022 0.000 2.254 212 N HA 0.073 4.833 4.740 0.034 0.000 0.190 212 N C -0.042 175.481 175.510 0.021 0.000 1.107 212 N CA 0.143 53.205 53.050 0.020 0.000 0.869 212 N CB 0.671 39.166 38.487 0.014 0.000 0.983 212 N HN 0.416 nan 8.380 nan 0.000 0.487 213 K N 0.188 120.601 120.400 0.022 0.000 2.477 213 K HA 0.531 4.871 4.320 0.034 0.000 0.255 213 K C -1.332 175.278 176.600 0.017 0.000 0.952 213 K CA -0.642 55.655 56.287 0.017 0.000 0.826 213 K CB 2.562 35.066 32.500 0.006 0.000 1.331 213 K HN -0.087 nan 8.250 nan 0.000 0.437 214 I N 3.167 123.743 120.570 0.010 0.000 2.436 214 I HA 0.388 4.578 4.170 0.034 0.000 0.289 214 I C -0.725 175.370 176.117 -0.037 0.000 1.010 214 I CA -0.583 60.706 61.300 -0.018 0.000 1.098 214 I CB 1.525 39.521 38.000 -0.008 0.000 1.266 214 I HN 0.351 nan 8.210 nan 0.000 0.434 215 I N 6.871 127.408 120.570 -0.055 0.000 2.354 215 I HA 0.321 4.511 4.170 0.034 0.000 0.286 215 I C -0.512 175.521 176.117 -0.140 0.000 1.007 215 I CA -0.829 60.394 61.300 -0.127 0.000 1.167 215 I CB 1.523 39.424 38.000 -0.165 0.000 1.320 215 I HN 0.162 nan 8.210 nan 0.000 0.458 216 V N 6.999 126.839 119.914 -0.123 0.000 2.406 216 V HA 0.122 4.263 4.120 0.034 0.000 0.272 216 V C 0.096 176.138 176.094 -0.087 0.000 1.043 216 V CA -0.026 62.258 62.300 -0.027 0.000 0.915 216 V CB 0.771 32.628 31.823 0.057 0.000 0.988 216 V HN 0.618 nan 8.190 nan 0.000 0.466 217 Y N 2.123 122.451 120.300 0.047 0.000 2.509 217 Y HA 0.251 4.821 4.550 0.033 0.000 0.270 217 Y C 1.405 177.344 175.900 0.064 0.000 1.103 217 Y CA 0.232 58.359 58.100 0.045 0.000 1.278 217 Y CB 0.567 39.037 38.460 0.017 0.000 1.087 217 Y HN 0.594 nan 8.280 nan 0.000 0.542 218 N N 0.628 119.451 118.700 0.206 0.000 2.707 218 N HA 0.069 4.829 4.740 0.034 0.000 0.249 218 N C 0.318 175.908 175.510 0.134 0.000 1.299 218 N CA -0.010 53.132 53.050 0.152 0.000 0.769 218 N CB 0.615 39.176 38.487 0.125 0.000 1.236 218 N HN 0.162 nan 8.380 nan 0.000 0.524 219 L N 2.512 123.822 121.223 0.145 0.000 2.083 219 L HA 0.178 4.539 4.340 0.034 0.000 0.209 219 L C 1.937 178.874 176.870 0.111 0.000 1.083 219 L CA 2.218 57.134 54.840 0.126 0.000 0.752 219 L CB -0.682 41.427 42.059 0.082 0.000 0.899 219 L HN 0.520 nan 8.230 nan 0.000 0.433 220 G N -1.106 107.750 108.800 0.095 0.000 2.421 220 G HA2 -0.345 3.636 3.960 0.034 0.000 0.216 220 G HA3 -0.345 3.636 3.960 0.034 0.000 0.216 220 G C 1.510 176.451 174.900 0.069 0.000 1.171 220 G CA 0.913 46.053 45.100 0.066 0.000 0.775 220 G HN 0.466 nan 8.290 nan 0.000 0.543 221 E N -0.007 120.243 120.200 0.084 0.000 2.107 221 E HA -0.016 4.354 4.350 0.034 0.000 0.191 221 E C 2.305 178.974 176.600 0.115 0.000 0.982 221 E CA 0.482 56.950 56.400 0.113 0.000 0.809 221 E CB -0.389 29.368 29.700 0.095 0.000 0.756 221 E HN 0.293 nan 8.360 nan 0.000 0.459 222 L N 1.057 122.336 121.223 0.093 0.000 2.017 222 L HA -0.139 4.221 4.340 0.034 0.000 0.208 222 L C 2.306 179.180 176.870 0.007 0.000 1.073 222 L CA 2.245 57.138 54.840 0.087 0.000 0.745 222 L CB -0.555 41.586 42.059 0.136 0.000 0.894 222 L HN 0.100 nan 8.230 nan 0.000 0.432 223 K N -1.425 118.931 120.400 -0.073 0.000 2.026 223 K HA -0.289 4.051 4.320 0.034 0.000 0.208 223 K C 2.416 178.871 176.600 -0.241 0.000 1.048 223 K CA 1.677 57.719 56.287 -0.408 0.000 0.929 223 K CB -0.556 31.670 32.500 -0.457 0.000 0.713 223 K HN 0.670 nan 8.250 nan 0.000 0.439 224 H N 0.913 119.892 119.070 -0.151 0.000 2.319 224 H HA -0.146 4.432 4.556 0.036 0.000 0.299 224 H C 2.007 177.291 175.328 -0.074 0.000 1.092 224 H CA 1.950 57.940 56.048 -0.098 0.000 1.302 224 H CB -0.109 29.622 29.762 -0.052 0.000 1.373 224 H HN 0.240 nan 8.280 nan 0.000 0.497 225 L N 1.006 122.068 121.223 -0.268 0.000 2.131 225 L HA -0.140 4.220 4.340 0.034 0.000 0.210 225 L C 2.881 179.635 176.870 -0.193 0.000 1.092 225 L CA 1.361 56.040 54.840 -0.268 0.000 0.759 225 L CB -0.372 41.652 42.059 -0.058 0.000 0.903 225 L HN 0.383 nan 8.230 nan 0.000 0.435 226 S N -1.390 114.217 115.700 -0.155 0.000 2.527 226 S HA -0.080 4.410 4.470 0.034 0.000 0.222 226 S C 1.442 175.965 174.600 -0.129 0.000 0.985 226 S CA 0.327 58.463 58.200 -0.106 0.000 0.921 226 S CB -0.071 63.084 63.200 -0.075 0.000 0.772 226 S HN 0.454 nan 8.310 nan 0.000 0.529 227 E N 0.894 120.986 120.200 -0.180 0.000 2.479 227 E HA 0.176 4.546 4.350 0.034 0.000 0.193 227 E C 0.720 177.244 176.600 -0.125 0.000 1.049 227 E CA -0.298 56.019 56.400 -0.139 0.000 0.870 227 E CB 0.114 29.734 29.700 -0.132 0.000 0.944 227 E HN 0.631 nan 8.360 nan 0.000 0.492 228 Q N 0.000 119.705 119.800 -0.158 0.000 2.315 228 Q HA 0.000 4.360 4.340 0.034 0.000 0.214 228 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 228 Q CB 0.000 28.666 28.738 -0.120 0.000 1.108 228 Q HN 0.000 nan 8.270 nan 0.000 0.481