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 1sff_1_B DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGE GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.489 175.510 -0.035 0.000 1.280 2 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 3 S N -1.110 114.553 115.700 -0.063 0.000 2.568 3 S HA 0.500 4.971 4.470 0.001 0.000 0.293 3 S C 0.252 174.814 174.600 -0.065 0.000 1.089 3 S CA -0.740 57.440 58.200 -0.034 0.000 0.945 3 S CB 1.699 64.883 63.200 -0.027 0.000 1.077 3 S HN 0.038 nan 8.310 nan 0.000 0.485 4 N N 1.757 120.460 118.700 0.005 0.000 2.120 4 N HA -0.074 4.667 4.740 0.001 0.000 0.188 4 N C 1.357 176.862 175.510 -0.009 0.000 1.024 4 N CA 1.291 54.367 53.050 0.044 0.000 0.852 4 N CB -0.315 38.253 38.487 0.135 0.000 1.003 4 N HN 0.659 nan 8.380 nan 0.000 0.424 5 K N 0.981 121.378 120.400 -0.005 0.000 2.097 5 K HA -0.114 4.206 4.320 0.001 0.000 0.205 5 K C 1.909 178.476 176.600 -0.056 0.000 1.050 5 K CA 0.740 57.020 56.287 -0.011 0.000 0.938 5 K CB -0.051 32.449 32.500 -0.001 0.000 0.718 5 K HN 0.332 nan 8.250 nan 0.000 0.442 6 E N 1.335 121.482 120.200 -0.088 0.000 2.077 6 E HA -0.186 4.165 4.350 0.001 0.000 0.193 6 E C 1.982 178.469 176.600 -0.189 0.000 0.989 6 E CA 0.870 57.204 56.400 -0.110 0.000 0.800 6 E CB 0.007 29.644 29.700 -0.106 0.000 0.746 6 E HN 0.216 nan 8.360 nan 0.000 0.452 7 L N 0.216 121.227 121.223 -0.353 0.000 2.141 7 L HA -0.169 4.172 4.340 0.001 0.000 0.209 7 L C 2.722 179.341 176.870 -0.418 0.000 1.094 7 L CA 0.604 55.029 54.840 -0.692 0.000 0.763 7 L CB -0.325 40.715 42.059 -1.699 0.000 0.908 7 L HN 0.292 nan 8.230 nan 0.000 0.437 8 M N -0.561 118.957 119.600 -0.136 0.000 2.159 8 M HA -0.209 4.271 4.480 0.001 0.000 0.263 8 M C 2.297 178.623 176.300 0.044 0.000 1.063 8 M CA 1.596 56.963 55.300 0.112 0.000 1.110 8 M CB -0.866 31.809 32.600 0.126 0.000 1.374 8 M HN 0.247 nan 8.290 nan 0.000 0.411 9 Q N 0.682 120.473 119.800 -0.014 0.000 2.079 9 Q HA -0.095 4.246 4.340 0.001 0.000 0.200 9 Q C 1.969 177.964 176.000 -0.009 0.000 0.974 9 Q CA 1.773 57.570 55.803 -0.010 0.000 0.840 9 Q CB -0.162 28.561 28.738 -0.024 0.000 0.898 9 Q HN 0.407 nan 8.270 nan 0.000 0.430 10 R N -0.342 120.137 120.500 -0.035 0.000 2.096 10 R HA -0.065 4.275 4.340 0.001 0.000 0.235 10 R C 2.481 178.796 176.300 0.026 0.000 1.127 10 R CA 1.349 57.436 56.100 -0.022 0.000 0.968 10 R CB -0.322 29.941 30.300 -0.061 0.000 0.861 10 R HN 0.237 nan 8.270 nan 0.000 0.440 11 R N 0.828 121.369 120.500 0.068 0.000 2.081 11 R HA -0.129 4.212 4.340 0.001 0.000 0.235 11 R C 2.217 178.560 176.300 0.072 0.000 1.131 11 R CA 2.045 58.220 56.100 0.125 0.000 0.960 11 R CB -0.182 30.260 30.300 0.236 0.000 0.856 11 R HN 0.275 nan 8.270 nan 0.000 0.436 12 S N -0.046 115.685 115.700 0.053 0.000 2.447 12 S HA -0.092 4.378 4.470 0.001 0.000 0.233 12 S C 1.622 176.236 174.600 0.023 0.000 1.006 12 S CA 0.673 58.892 58.200 0.032 0.000 0.957 12 S CB 0.081 63.295 63.200 0.022 0.000 0.773 12 S HN 0.346 nan 8.310 nan 0.000 0.507 13 Q N 0.397 120.210 119.800 0.022 0.000 2.376 13 Q HA 0.396 4.736 4.340 0.001 0.000 0.206 13 Q C 1.956 177.968 176.000 0.019 0.000 0.921 13 Q CA 1.066 56.879 55.803 0.015 0.000 0.911 13 Q CB -0.081 28.663 28.738 0.009 0.000 1.032 13 Q HN 0.739 nan 8.270 nan 0.000 0.510 14 A N -0.299 122.538 122.820 0.028 0.000 2.229 14 A HA 0.323 4.643 4.320 0.001 0.000 0.211 14 A C 0.823 178.427 177.584 0.034 0.000 1.193 14 A CA -0.017 52.039 52.037 0.030 0.000 0.879 14 A CB 0.674 19.696 19.000 0.036 0.000 0.911 14 A HN 0.155 nan 8.150 nan 0.000 0.492 15 I N 1.650 122.242 120.570 0.037 0.000 2.545 15 I HA 0.323 4.493 4.170 0.001 0.000 0.292 15 I C -2.367 173.765 176.117 0.025 0.000 1.040 15 I CA -2.428 58.892 61.300 0.034 0.000 1.068 15 I CB 2.371 40.397 38.000 0.043 0.000 1.251 15 I HN 0.046 nan 8.210 nan 0.000 0.424 16 P HA 0.072 nan 4.420 nan 0.000 0.269 16 P C 0.149 177.455 177.300 0.010 0.000 1.209 16 P CA -0.305 62.804 63.100 0.014 0.000 0.776 16 P CB 0.672 32.380 31.700 0.014 0.000 0.876 17 R N 1.383 121.886 120.500 0.004 0.000 2.237 17 R HA -0.044 4.297 4.340 0.001 0.000 0.219 17 R C 1.947 178.242 176.300 -0.008 0.000 1.080 17 R CA 1.397 57.495 56.100 -0.003 0.000 0.995 17 R CB -1.462 28.833 30.300 -0.008 0.000 0.875 17 R HN 0.516 nan 8.270 nan 0.000 0.462 18 G N 1.373 110.172 108.800 -0.002 0.000 2.462 18 G HA2 -0.115 3.845 3.960 0.001 0.000 0.220 18 G HA3 -0.115 3.845 3.960 0.001 0.000 0.220 18 G C 0.500 175.402 174.900 0.003 0.000 1.121 18 G CA 0.439 45.539 45.100 -0.001 0.000 0.758 18 G HN 0.170 nan 8.290 nan 0.000 0.559 19 V N 1.914 121.830 119.914 0.003 0.000 2.356 19 V HA 0.497 4.617 4.120 0.001 0.000 0.258 19 V C 1.220 177.304 176.094 -0.016 0.000 1.065 19 V CA -0.563 61.737 62.300 0.000 0.000 0.935 19 V CB 0.289 32.112 31.823 0.000 0.000 1.061 19 V HN 0.255 nan 8.190 nan 0.000 0.484 20 G N 3.695 112.481 108.800 -0.023 0.000 2.667 20 G HA2 0.396 4.357 3.960 0.001 0.000 0.250 20 G HA3 0.396 4.357 3.960 0.001 0.000 0.250 20 G C -0.389 174.475 174.900 -0.060 0.000 1.212 20 G CA -0.168 44.905 45.100 -0.046 0.000 0.874 20 G HN 0.629 nan 8.290 nan 0.000 0.561 21 Q N 0.012 119.765 119.800 -0.078 0.000 2.337 21 Q HA 0.317 4.658 4.340 0.001 0.000 0.264 21 Q C 0.861 176.777 176.000 -0.140 0.000 1.007 21 Q CA -0.672 55.073 55.803 -0.097 0.000 0.727 21 Q CB 1.103 29.797 28.738 -0.072 0.000 1.256 21 Q HN 0.278 nan 8.270 nan 0.000 0.467 22 I N 1.704 122.166 120.570 -0.181 0.000 2.163 22 I HA -0.110 4.061 4.170 0.001 0.000 0.240 22 I C 0.180 175.986 176.117 -0.520 0.000 1.081 22 I CA 1.166 62.266 61.300 -0.335 0.000 1.353 22 I CB -0.804 36.988 38.000 -0.347 0.000 1.054 22 I HN 0.641 nan 8.210 nan 0.000 0.407 23 H N 1.971 120.977 119.070 -0.106 0.000 2.511 23 H HA 0.255 4.811 4.556 0.001 0.000 0.328 23 H C -1.958 173.308 175.328 -0.103 0.000 1.044 23 H CA -1.744 54.235 56.048 -0.114 0.000 1.212 23 H CB 1.151 30.815 29.762 -0.163 0.000 1.428 23 H HN 0.004 nan 8.280 nan 0.000 0.483 24 P HA 0.093 nan 4.420 nan 0.000 0.228 24 P C -0.660 176.706 177.300 0.110 0.000 1.748 24 P CA 0.432 63.565 63.100 0.056 0.000 0.909 24 P CB -0.227 31.503 31.700 0.051 0.000 1.882 25 I N 0.520 121.123 120.570 0.055 0.000 2.545 25 I HA 0.357 4.528 4.170 0.001 0.000 0.292 25 I C -0.349 175.793 176.117 0.043 0.000 1.040 25 I CA -1.118 60.222 61.300 0.066 0.000 1.068 25 I CB 1.902 39.819 38.000 -0.138 0.000 1.251 25 I HN -0.174 nan 8.210 nan 0.000 0.424 26 F N 4.345 124.284 119.950 -0.019 0.000 2.361 26 F HA 0.557 5.084 4.527 0.001 0.000 0.364 26 F C 0.716 176.517 175.800 0.002 0.000 1.117 26 F CA -0.562 57.434 58.000 -0.007 0.000 1.071 26 F CB 1.459 40.464 39.000 0.009 0.000 1.188 26 F HN 0.415 nan 8.300 nan 0.000 0.464 27 A N 2.762 125.615 122.820 0.055 0.000 2.388 27 A HA 0.273 4.593 4.320 0.001 0.000 0.257 27 A C 0.706 178.354 177.584 0.107 0.000 1.095 27 A CA -0.119 51.951 52.037 0.056 0.000 0.791 27 A CB 0.379 19.360 19.000 -0.031 0.000 1.029 27 A HN 0.825 nan 8.150 nan 0.000 0.489 28 D N 0.360 120.840 120.400 0.134 0.000 2.525 28 D HA 0.112 4.752 4.640 0.001 0.000 0.248 28 D C 0.712 177.072 176.300 0.100 0.000 1.000 28 D CA 0.833 54.905 54.000 0.119 0.000 0.923 28 D CB 0.250 41.122 40.800 0.121 0.000 1.101 28 D HN 0.726 nan 8.370 nan 0.000 0.493 29 R N -0.922 119.666 120.500 0.146 0.000 2.733 29 R HA 0.822 5.162 4.340 0.001 0.000 0.272 29 R C -1.730 174.707 176.300 0.228 0.000 1.029 29 R CA -1.090 55.092 56.100 0.137 0.000 0.888 29 R CB 1.326 31.671 30.300 0.076 0.000 1.251 29 R HN -0.030 nan 8.270 nan 0.000 0.464 30 A N 0.394 123.315 122.820 0.168 0.000 2.610 30 A HA 0.652 4.972 4.320 0.001 0.000 0.291 30 A C -1.718 175.988 177.584 0.204 0.000 1.086 30 A CA -0.652 51.442 52.037 0.095 0.000 0.677 30 A CB 2.321 20.950 19.000 -0.619 0.000 1.278 30 A HN 0.826 nan 8.150 nan 0.000 0.414 31 E N 1.081 121.426 120.200 0.241 0.000 2.343 31 E HA 0.407 4.758 4.350 0.001 0.000 0.288 31 E C 0.260 176.976 176.600 0.193 0.000 0.907 31 E CA 0.065 56.608 56.400 0.237 0.000 0.792 31 E CB 1.065 30.926 29.700 0.268 0.000 1.275 31 E HN 1.020 nan 8.360 nan 0.000 0.402 32 N N 2.007 120.819 118.700 0.186 0.000 1.911 32 N HA -0.347 4.394 4.740 0.001 0.000 0.160 32 N C 0.261 175.878 175.510 0.178 0.000 0.585 32 N CA 2.348 55.482 53.050 0.139 0.000 1.293 32 N CB -1.146 37.388 38.487 0.078 0.000 1.355 32 N HN 0.571 nan 8.380 nan 0.000 0.425 33 C N 1.647 121.017 119.300 0.116 0.000 2.855 33 C HA 0.357 4.817 4.460 0.001 0.000 0.279 33 C C 0.375 175.385 174.990 0.034 0.000 1.270 33 C CA -0.391 58.696 59.018 0.116 0.000 1.702 33 C CB -1.253 26.546 27.740 0.098 0.000 1.949 33 C HN 0.259 nan 8.230 nan 0.000 0.618 34 R N 0.626 121.092 120.500 -0.058 0.000 2.407 34 R HA 0.682 5.022 4.340 0.001 0.000 0.303 34 R C -1.083 174.937 176.300 -0.466 0.000 0.981 34 R CA -0.052 55.834 56.100 -0.357 0.000 0.905 34 R CB 1.480 31.458 30.300 -0.536 0.000 1.099 34 R HN 0.024 nan 8.270 nan 0.000 0.459 35 V N 2.545 122.116 119.914 -0.572 0.000 2.709 35 V HA 0.434 4.555 4.120 0.001 0.000 0.308 35 V C -0.787 175.092 176.094 -0.358 0.000 1.062 35 V CA -0.937 61.151 62.300 -0.354 0.000 0.901 35 V CB 2.184 33.874 31.823 -0.222 0.000 1.003 35 V HN 0.674 nan 8.190 nan 0.000 0.425 36 W N 2.694 124.021 121.300 0.044 0.000 2.587 36 W HA 0.443 5.103 4.660 0.001 0.000 0.324 36 W C -0.369 176.219 176.519 0.114 0.000 1.040 36 W CA -0.599 56.801 57.345 0.092 0.000 1.222 36 W CB 2.288 31.766 29.460 0.029 0.000 1.381 36 W HN 0.797 nan 8.180 nan 0.000 0.483 37 D N -0.718 119.909 120.400 0.379 0.000 2.478 37 D HA 0.134 4.775 4.640 0.001 0.000 0.269 37 D C 1.159 177.594 176.300 0.225 0.000 1.232 37 D CA -0.514 53.652 54.000 0.276 0.000 1.059 37 D CB 0.140 41.124 40.800 0.306 0.000 1.104 37 D HN 0.132 nan 8.370 nan 0.000 0.566 38 V N -2.963 117.060 119.914 0.181 0.000 3.026 38 V HA -0.084 4.037 4.120 0.001 0.000 0.265 38 V C 1.199 177.352 176.094 0.098 0.000 1.121 38 V CA 1.368 63.742 62.300 0.124 0.000 1.142 38 V CB -1.191 30.687 31.823 0.091 0.000 0.730 38 V HN 0.532 nan 8.190 nan 0.000 0.503 39 E N 0.650 120.922 120.200 0.120 0.000 2.474 39 E HA 0.373 4.724 4.350 0.001 0.000 0.195 39 E C 1.656 178.314 176.600 0.097 0.000 1.039 39 E CA 0.411 56.864 56.400 0.088 0.000 0.881 39 E CB 0.420 30.170 29.700 0.082 0.000 0.970 39 E HN 0.778 nan 8.360 nan 0.000 0.486 40 G N 2.547 111.434 108.800 0.145 0.000 2.159 40 G HA2 -0.354 3.606 3.960 0.001 0.000 0.256 40 G HA3 -0.354 3.606 3.960 0.001 0.000 0.256 40 G C 0.335 175.376 174.900 0.235 0.000 0.977 40 G CA 0.290 45.497 45.100 0.179 0.000 0.652 40 G HN 0.267 nan 8.290 nan 0.000 0.531 41 R N 0.963 121.553 120.500 0.150 0.000 2.438 41 R HA 0.478 4.818 4.340 0.001 0.000 0.287 41 R C 0.196 176.395 176.300 -0.169 0.000 1.077 41 R CA -0.223 55.856 56.100 -0.035 0.000 1.034 41 R CB 0.405 30.616 30.300 -0.149 0.000 0.993 41 R HN 0.414 nan 8.270 nan 0.000 0.459 42 E N 2.981 122.953 120.200 -0.380 0.000 2.266 42 E HA 0.190 4.540 4.350 0.001 0.000 0.277 42 E C -1.454 174.680 176.600 -0.777 0.000 1.018 42 E CA -0.525 55.475 56.400 -0.667 0.000 0.840 42 E CB 0.707 30.081 29.700 -0.543 0.000 1.082 42 E HN 0.459 nan 8.360 nan 0.000 0.395 43 Y N 1.866 121.891 120.300 -0.460 0.000 2.576 43 Y HA 0.382 4.933 4.550 0.001 0.000 0.346 43 Y C -0.667 175.043 175.900 -0.317 0.000 1.018 43 Y CA -1.122 56.787 58.100 -0.318 0.000 1.050 43 Y CB 1.322 39.624 38.460 -0.263 0.000 1.280 43 Y HN 0.410 nan 8.280 nan 0.000 0.474 44 L N 2.579 123.757 121.223 -0.075 0.000 2.272 44 L HA 0.432 4.773 4.340 0.001 0.000 0.289 44 L C -0.753 176.125 176.870 0.014 0.000 1.032 44 L CA -0.463 54.337 54.840 -0.067 0.000 0.810 44 L CB 0.697 42.679 42.059 -0.129 0.000 1.205 44 L HN 0.583 nan 8.230 nan 0.000 0.422 45 D N 4.070 124.530 120.400 0.099 0.000 2.393 45 D HA 0.113 4.754 4.640 0.001 0.000 0.232 45 D C 0.017 176.504 176.300 0.311 0.000 1.192 45 D CA 0.052 54.140 54.000 0.146 0.000 0.882 45 D CB 0.243 41.136 40.800 0.153 0.000 1.038 45 D HN 0.406 nan 8.370 nan 0.000 0.499 46 F N 2.070 122.001 119.950 -0.032 0.000 2.641 46 F HA 0.322 4.849 4.527 0.001 0.000 0.302 46 F C 1.669 177.461 175.800 -0.015 0.000 1.098 46 F CA -0.338 57.650 58.000 -0.019 0.000 1.318 46 F CB 0.164 39.151 39.000 -0.022 0.000 1.035 46 F HN 0.508 nan 8.300 nan 0.000 0.551 47 A N -0.870 122.025 122.820 0.124 0.000 2.167 47 A HA 0.454 4.774 4.320 0.001 0.000 0.208 47 A C 1.937 179.537 177.584 0.027 0.000 1.198 47 A CA 0.602 52.676 52.037 0.061 0.000 0.863 47 A CB -0.699 18.333 19.000 0.053 0.000 0.904 47 A HN 0.392 nan 8.150 nan 0.000 0.484 48 G N -0.507 108.305 108.800 0.021 0.000 2.341 48 G HA2 0.123 4.083 3.960 0.001 0.000 0.292 48 G HA3 0.123 4.083 3.960 0.001 0.000 0.292 48 G C 1.428 176.292 174.900 -0.060 0.000 1.021 48 G CA 0.811 45.886 45.100 -0.041 0.000 0.905 48 G HN 2.032 nan 8.290 nan 0.000 0.508 49 G N -0.475 108.311 108.800 -0.023 0.000 2.283 49 G HA2 -0.100 3.861 3.960 0.001 0.000 0.280 49 G HA3 -0.100 3.861 3.960 0.001 0.000 0.280 49 G C 0.750 175.637 174.900 -0.023 0.000 1.029 49 G CA 0.347 45.431 45.100 -0.026 0.000 0.840 49 G HN 2.136 nan 8.290 nan 0.000 0.505 50 I N -3.565 116.999 120.570 -0.009 0.000 6.579 50 I HA -0.195 3.976 4.170 0.001 0.000 0.126 50 I C 1.400 177.521 176.117 0.006 0.000 1.827 50 I CA 0.437 61.736 61.300 -0.001 0.000 2.040 50 I CB -1.960 36.029 38.000 -0.019 0.000 3.510 50 I HN 2.182 nan 8.210 nan 0.000 0.170 51 A N 1.299 124.125 122.820 0.011 0.000 2.887 51 A HA -0.209 4.112 4.320 0.001 0.000 0.257 51 A C 0.991 178.574 177.584 -0.002 0.000 1.372 51 A CA 1.256 53.300 52.037 0.011 0.000 0.879 51 A CB -1.811 17.205 19.000 0.026 0.000 1.082 51 A HN 0.835 nan 8.150 nan 0.000 0.703 52 V N -1.030 118.872 119.914 -0.020 0.000 3.471 52 V HA 0.152 4.272 4.120 0.001 0.000 0.258 52 V C 1.262 177.332 176.094 -0.040 0.000 1.192 52 V CA 1.596 63.883 62.300 -0.022 0.000 1.116 52 V CB 0.082 31.880 31.823 -0.041 0.000 0.792 52 V HN 0.575 nan 8.190 nan 0.000 0.459 53 L N 0.437 121.615 121.223 -0.075 0.000 3.100 53 L HA 0.347 4.688 4.340 0.001 0.000 0.259 53 L C 1.189 178.024 176.870 -0.058 0.000 1.316 53 L CA 0.047 54.823 54.840 -0.108 0.000 0.992 53 L CB -0.486 41.406 42.059 -0.278 0.000 1.390 53 L HN 0.247 nan 8.230 nan 0.000 0.550 54 N N 0.112 118.811 118.700 -0.001 0.000 2.272 54 N HA -0.148 4.592 4.740 0.001 0.000 0.185 54 N C 1.323 176.793 175.510 -0.068 0.000 1.014 54 N CA 1.668 54.723 53.050 0.008 0.000 0.870 54 N CB 0.167 38.745 38.487 0.151 0.000 0.975 54 N HN 0.457 nan 8.380 nan 0.000 0.433 55 T N -1.924 112.603 114.554 -0.044 0.000 3.163 55 T HA 0.419 4.769 4.350 0.001 0.000 0.252 55 T C 0.779 175.516 174.700 0.063 0.000 1.056 55 T CA -0.130 61.931 62.100 -0.065 0.000 0.947 55 T CB 0.344 69.152 68.868 -0.100 0.000 1.016 55 T HN 0.303 nan 8.240 nan 0.000 0.554 56 G N 1.109 109.914 108.800 0.010 0.000 2.758 56 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 56 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 56 G C -0.877 174.036 174.900 0.022 0.000 1.389 56 G CA -1.057 44.060 45.100 0.028 0.000 0.845 56 G HN 0.681 nan 8.290 nan 0.000 0.572 57 H N 0.065 119.171 119.070 0.061 0.000 2.886 57 H HA 0.405 4.962 4.556 0.001 0.000 0.329 57 H C 1.438 176.822 175.328 0.094 0.000 1.044 57 H CA 0.933 57.020 56.048 0.064 0.000 1.456 57 H CB 0.374 30.173 29.762 0.062 0.000 1.464 57 H HN 0.799 nan 8.280 nan 0.000 0.573 58 L N 2.626 123.982 121.223 0.222 0.000 3.879 58 L HA -0.269 4.071 4.340 0.001 0.000 0.481 58 L C 0.208 177.189 176.870 0.186 0.000 1.232 58 L CA 0.079 55.048 54.840 0.215 0.000 0.736 58 L CB -1.464 40.706 42.059 0.184 0.000 1.511 58 L HN 0.792 nan 8.230 nan 0.000 0.830 59 H N 3.775 122.913 119.070 0.114 0.000 3.070 59 H HA 0.026 4.582 4.556 0.001 0.000 0.313 59 H C -1.193 174.179 175.328 0.074 0.000 0.997 59 H CA -0.667 55.425 56.048 0.074 0.000 1.438 59 H CB 1.306 31.096 29.762 0.047 0.000 1.455 59 H HN 0.164 nan 8.280 nan 0.000 0.575 60 P HA -0.200 nan 4.420 nan 0.000 0.216 60 P C 1.147 178.528 177.300 0.135 0.000 1.150 60 P CA 1.275 64.385 63.100 0.017 0.000 0.843 60 P CB 0.464 32.120 31.700 -0.073 0.000 0.787 61 K N -0.231 120.357 120.400 0.312 0.000 2.057 61 K HA -0.020 4.301 4.320 0.001 0.000 0.206 61 K C 2.264 178.957 176.600 0.155 0.000 1.050 61 K CA 0.768 57.191 56.287 0.227 0.000 0.935 61 K CB -1.269 31.374 32.500 0.238 0.000 0.715 61 K HN 0.106 nan 8.250 nan 0.000 0.439 62 V N 1.337 121.376 119.914 0.208 0.000 2.343 62 V HA -0.191 3.930 4.120 0.001 0.000 0.247 62 V C 2.524 178.650 176.094 0.054 0.000 1.051 62 V CA 1.339 63.697 62.300 0.096 0.000 1.036 62 V CB -0.416 31.495 31.823 0.148 0.000 0.654 62 V HN -0.038 nan 8.190 nan 0.000 0.451 63 V N 0.349 120.336 119.914 0.120 0.000 2.343 63 V HA -0.243 3.878 4.120 0.001 0.000 0.247 63 V C 2.699 178.810 176.094 0.029 0.000 1.051 63 V CA 1.972 64.323 62.300 0.087 0.000 1.036 63 V CB -1.112 30.788 31.823 0.129 0.000 0.654 63 V HN 0.560 nan 8.190 nan 0.000 0.451 64 A N -0.103 122.741 122.820 0.040 0.000 1.972 64 A HA -0.081 4.240 4.320 0.001 0.000 0.219 64 A C 2.402 179.984 177.584 -0.003 0.000 1.169 64 A CA 1.954 54.004 52.037 0.021 0.000 0.635 64 A CB -0.635 18.383 19.000 0.031 0.000 0.810 64 A HN 0.562 nan 8.150 nan 0.000 0.446 65 A N -0.597 122.214 122.820 -0.015 0.000 1.898 65 A HA 0.024 4.345 4.320 0.001 0.000 0.216 65 A C 2.219 179.757 177.584 -0.077 0.000 1.181 65 A CA 1.662 53.676 52.037 -0.038 0.000 0.620 65 A CB -0.909 18.066 19.000 -0.041 0.000 0.819 65 A HN 0.353 nan 8.150 nan 0.000 0.442 66 V N 0.159 119.990 119.914 -0.137 0.000 2.295 66 V HA -0.290 3.831 4.120 0.001 0.000 0.246 66 V C 2.427 178.463 176.094 -0.098 0.000 1.049 66 V CA 2.410 64.588 62.300 -0.203 0.000 1.024 66 V CB -0.826 30.764 31.823 -0.389 0.000 0.648 66 V HN 0.653 nan 8.190 nan 0.000 0.447 67 E N -0.053 120.118 120.200 -0.049 0.000 2.110 67 E HA -0.193 4.157 4.350 0.001 0.000 0.193 67 E C 2.275 178.866 176.600 -0.015 0.000 0.988 67 E CA 1.268 57.658 56.400 -0.016 0.000 0.804 67 E CB -0.316 29.386 29.700 0.004 0.000 0.745 67 E HN 0.623 nan 8.360 nan 0.000 0.458 68 A N 0.899 123.708 122.820 -0.018 0.000 1.930 68 A HA -0.232 4.088 4.320 0.001 0.000 0.217 68 A C 2.127 179.702 177.584 -0.015 0.000 1.175 68 A CA 1.513 53.544 52.037 -0.011 0.000 0.627 68 A CB -0.349 18.647 19.000 -0.007 0.000 0.815 68 A HN 0.119 nan 8.150 nan 0.000 0.443 69 Q N -0.681 119.101 119.800 -0.030 0.000 2.172 69 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 69 Q C 1.704 177.687 176.000 -0.029 0.000 0.964 69 Q CA 1.267 57.051 55.803 -0.031 0.000 0.855 69 Q CB -0.506 28.202 28.738 -0.050 0.000 0.918 69 Q HN 0.461 nan 8.270 nan 0.000 0.444 70 L N 0.129 121.335 121.223 -0.028 0.000 2.265 70 L HA -0.092 4.248 4.340 0.001 0.000 0.215 70 L C 1.273 178.140 176.870 -0.004 0.000 1.117 70 L CA 1.599 56.430 54.840 -0.014 0.000 0.782 70 L CB -0.170 41.886 42.059 -0.005 0.000 0.914 70 L HN 0.033 nan 8.230 nan 0.000 0.441 71 K N -0.485 119.913 120.400 -0.004 0.000 2.418 71 K HA 0.001 4.321 4.320 0.001 0.000 0.195 71 K C 1.700 178.301 176.600 0.001 0.000 1.035 71 K CA 0.674 56.962 56.287 0.001 0.000 1.003 71 K CB 0.122 32.623 32.500 0.003 0.000 0.793 71 K HN 0.446 nan 8.250 nan 0.000 0.494 72 K N 0.164 120.562 120.400 -0.004 0.000 2.157 72 K HA 0.146 4.467 4.320 0.001 0.000 0.207 72 K C 0.257 176.851 176.600 -0.009 0.000 1.030 72 K CA 0.488 56.773 56.287 -0.004 0.000 0.965 72 K CB 0.215 32.713 32.500 -0.003 0.000 0.877 72 K HN -0.024 nan 8.250 nan 0.000 0.460 73 L N -3.212 117.996 121.223 -0.025 0.000 2.789 73 L HA 0.290 4.631 4.340 0.001 0.000 0.258 73 L C 0.044 176.882 176.870 -0.053 0.000 0.966 73 L CA -0.678 54.142 54.840 -0.033 0.000 0.916 73 L CB 1.626 43.656 42.059 -0.049 0.000 1.475 73 L HN 0.035 nan 8.230 nan 0.000 0.418 74 S N -1.875 113.815 115.700 -0.017 0.000 2.520 74 S HA 0.353 4.823 4.470 0.001 0.000 0.219 74 S C 0.261 174.888 174.600 0.045 0.000 1.028 74 S CA 0.545 58.744 58.200 -0.001 0.000 0.921 74 S CB -0.240 62.983 63.200 0.037 0.000 0.844 74 S HN 1.096 nan 8.310 nan 0.000 0.495 75 H N 0.213 119.244 119.070 -0.065 0.000 3.129 75 H HA 0.315 4.872 4.556 0.001 0.000 0.342 75 H C -0.649 174.689 175.328 0.017 0.000 1.092 75 H CA 0.435 56.477 56.048 -0.011 0.000 1.310 75 H CB 1.714 31.534 29.762 0.097 0.000 1.932 75 H HN 0.215 nan 8.280 nan 0.000 0.507 76 T N 0.371 114.585 114.554 -0.565 0.000 2.993 76 T HA 0.135 4.485 4.350 0.001 0.000 0.260 76 T C 0.503 174.991 174.700 -0.354 0.000 0.939 76 T CA 0.432 62.358 62.100 -0.290 0.000 0.886 76 T CB -0.610 68.242 68.868 -0.028 0.000 1.209 76 T HN 0.855 nan 8.240 nan 0.000 0.518 77 C N 1.714 120.701 119.300 -0.522 0.000 1.781 77 C HA -0.177 4.283 4.460 0.001 0.000 0.252 77 C C 1.050 176.100 174.990 0.100 0.000 0.701 77 C CA -0.542 58.431 59.018 -0.075 0.000 3.125 77 C CB -2.682 25.081 27.740 0.038 0.000 1.781 77 C HN 0.649 nan 8.230 nan 0.000 0.294 78 F N 3.019 123.008 119.950 0.065 0.000 2.115 78 F HA -0.205 4.322 4.527 0.001 0.000 0.300 78 F C 2.068 177.726 175.800 -0.237 0.000 1.092 78 F CA 2.653 60.504 58.000 -0.248 0.000 1.245 78 F CB -0.106 38.513 39.000 -0.635 0.000 0.995 78 F HN 0.864 nan 8.300 nan 0.000 0.481 79 Q N -0.658 119.125 119.800 -0.028 0.000 2.234 79 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 79 Q C 2.123 178.042 176.000 -0.135 0.000 0.980 79 Q CA 1.739 57.500 55.803 -0.070 0.000 0.869 79 Q CB -0.230 28.520 28.738 0.020 0.000 0.912 79 Q HN 0.396 nan 8.270 nan 0.000 0.436 80 V N -0.307 119.538 119.914 -0.114 0.000 2.326 80 V HA 0.022 4.143 4.120 0.001 0.000 0.238 80 V C 0.780 176.781 176.094 -0.155 0.000 1.038 80 V CA 0.921 63.163 62.300 -0.097 0.000 1.032 80 V CB 0.093 31.891 31.823 -0.042 0.000 0.675 80 V HN 0.188 nan 8.190 nan 0.000 0.467 81 L N 0.068 121.188 121.223 -0.172 0.000 2.381 81 L HA 0.724 5.065 4.340 0.001 0.000 0.274 81 L C -0.134 176.542 176.870 -0.322 0.000 0.988 81 L CA -0.516 54.211 54.840 -0.187 0.000 0.824 81 L CB 1.713 43.731 42.059 -0.068 0.000 1.263 81 L HN 0.245 nan 8.230 nan 0.000 0.410 82 A N 3.092 125.583 122.820 -0.548 0.000 2.280 82 A HA 0.754 5.074 4.320 0.001 0.000 0.268 82 A C -1.150 176.264 177.584 -0.283 0.000 1.111 82 A CA 0.051 51.498 52.037 -0.983 0.000 0.814 82 A CB 0.545 18.887 19.000 -1.096 0.000 1.093 82 A HN 0.662 nan 8.150 nan 0.000 0.498 83 Y N -3.806 116.496 120.300 0.004 0.000 2.592 83 Y HA 0.519 5.069 4.550 0.001 0.000 0.334 83 Y C 0.305 176.343 175.900 0.231 0.000 1.136 83 Y CA -0.892 57.279 58.100 0.118 0.000 1.042 83 Y CB 0.776 39.314 38.460 0.130 0.000 1.325 83 Y HN 0.682 nan 8.280 nan 0.000 0.457 84 E N 0.868 121.253 120.200 0.307 0.000 2.106 84 E HA -0.068 4.282 4.350 0.001 0.000 0.192 84 E C -1.190 175.562 176.600 0.254 0.000 0.984 84 E CA 1.202 57.738 56.400 0.227 0.000 0.806 84 E CB -0.825 28.966 29.700 0.150 0.000 0.750 84 E HN 0.576 nan 8.360 nan 0.000 0.458 85 P HA -0.182 nan 4.420 nan 0.000 0.218 85 P C 0.929 178.388 177.300 0.265 0.000 1.149 85 P CA 1.034 64.288 63.100 0.258 0.000 0.817 85 P CB -0.069 31.780 31.700 0.249 0.000 0.785 86 Y N 0.058 120.468 120.300 0.183 0.000 2.133 86 Y HA -0.195 4.355 4.550 0.001 0.000 0.287 86 Y C 2.152 177.982 175.900 -0.117 0.000 1.134 86 Y CA 0.804 58.867 58.100 -0.063 0.000 1.133 86 Y CB -0.726 37.460 38.460 -0.457 0.000 0.987 86 Y HN -0.208 nan 8.280 nan 0.000 0.502 87 L N 1.048 122.436 121.223 0.276 0.000 1.989 87 L HA -0.234 4.106 4.340 0.001 0.000 0.211 87 L C 1.999 178.939 176.870 0.116 0.000 1.071 87 L CA 2.214 57.168 54.840 0.189 0.000 0.749 87 L CB -0.858 41.310 42.059 0.182 0.000 0.890 87 L HN 0.308 nan 8.230 nan 0.000 0.431 88 E N -0.683 119.582 120.200 0.108 0.000 2.085 88 E HA -0.256 4.095 4.350 0.001 0.000 0.194 88 E C 2.133 178.752 176.600 0.032 0.000 0.994 88 E CA 1.423 57.861 56.400 0.064 0.000 0.801 88 E CB -0.375 29.363 29.700 0.064 0.000 0.743 88 E HN 0.446 nan 8.360 nan 0.000 0.453 89 L N 0.749 121.985 121.223 0.023 0.000 2.046 89 L HA -0.153 4.187 4.340 0.001 0.000 0.208 89 L C 2.147 178.993 176.870 -0.040 0.000 1.077 89 L CA 1.607 56.433 54.840 -0.023 0.000 0.747 89 L CB -0.517 41.518 42.059 -0.041 0.000 0.896 89 L HN 0.192 nan 8.230 nan 0.000 0.432 90 C N -0.092 119.192 119.300 -0.027 0.000 2.413 90 C HA -0.166 4.294 4.460 0.001 0.000 0.276 90 C C 2.572 177.561 174.990 -0.000 0.000 1.236 90 C CA 1.088 60.101 59.018 -0.009 0.000 1.735 90 C CB -0.981 26.777 27.740 0.030 0.000 2.031 90 C HN 0.597 nan 8.230 nan 0.000 0.474 91 E N 0.492 120.699 120.200 0.012 0.000 2.085 91 E HA -0.173 4.177 4.350 0.001 0.000 0.194 91 E C 2.045 178.636 176.600 -0.016 0.000 0.994 91 E CA 1.123 57.527 56.400 0.007 0.000 0.801 91 E CB -0.110 29.601 29.700 0.018 0.000 0.743 91 E HN 0.536 nan 8.360 nan 0.000 0.453 92 I N 0.714 121.268 120.570 -0.027 0.000 2.252 92 I HA -0.221 3.950 4.170 0.001 0.000 0.245 92 I C 2.240 178.311 176.117 -0.076 0.000 1.102 92 I CA 1.158 62.431 61.300 -0.046 0.000 1.385 92 I CB -0.793 37.178 38.000 -0.049 0.000 1.064 92 I HN 0.229 nan 8.210 nan 0.000 0.414 93 M N 0.529 120.066 119.600 -0.105 0.000 2.175 93 M HA -0.143 4.338 4.480 0.001 0.000 0.264 93 M C 1.886 178.115 176.300 -0.118 0.000 1.063 93 M CA 1.262 56.462 55.300 -0.167 0.000 1.119 93 M CB -1.585 30.869 32.600 -0.243 0.000 1.377 93 M HN 0.259 nan 8.290 nan 0.000 0.415 94 N N 0.735 119.397 118.700 -0.064 0.000 2.149 94 N HA -0.171 4.570 4.740 0.001 0.000 0.188 94 N C 1.718 177.187 175.510 -0.068 0.000 1.019 94 N CA 1.222 54.244 53.050 -0.046 0.000 0.857 94 N CB -0.299 38.182 38.487 -0.011 0.000 0.997 94 N HN 0.566 nan 8.380 nan 0.000 0.426 95 Q N 0.163 119.924 119.800 -0.064 0.000 2.187 95 Q HA 0.096 4.437 4.340 0.001 0.000 0.199 95 Q C 1.584 177.539 176.000 -0.074 0.000 0.957 95 Q CA 0.758 56.521 55.803 -0.065 0.000 0.857 95 Q CB 0.225 28.935 28.738 -0.047 0.000 0.929 95 Q HN 0.309 nan 8.270 nan 0.000 0.453 96 K N 0.126 120.483 120.400 -0.072 0.000 2.242 96 K HA 0.111 4.431 4.320 0.001 0.000 0.200 96 K C 0.447 177.028 176.600 -0.031 0.000 1.050 96 K CA 0.188 56.452 56.287 -0.037 0.000 0.981 96 K CB 0.454 32.947 32.500 -0.011 0.000 0.795 96 K HN -0.013 nan 8.250 nan 0.000 0.477 97 V N 5.513 125.328 119.914 -0.166 0.000 2.655 97 V HA 0.018 4.139 4.120 0.001 0.000 0.300 97 V C -2.053 173.914 176.094 -0.212 0.000 1.044 97 V CA -1.336 60.748 62.300 -0.360 0.000 1.095 97 V CB 0.584 32.120 31.823 -0.477 0.000 0.952 97 V HN 0.164 nan 8.190 nan 0.000 0.485 98 P HA 0.368 nan 4.420 nan 0.000 0.268 98 P C -0.039 177.110 177.300 -0.253 0.000 1.204 98 P CA 0.377 63.388 63.100 -0.149 0.000 0.768 98 P CB 0.962 32.622 31.700 -0.067 0.000 0.842 99 G N 2.671 111.237 108.800 -0.389 0.000 2.226 99 G HA2 0.159 4.119 3.960 0.001 0.000 0.257 99 G HA3 0.159 4.119 3.960 0.001 0.000 0.257 99 G C -0.210 174.185 174.900 -0.841 0.000 1.732 99 G CA -0.515 44.068 45.100 -0.861 0.000 0.914 99 G HN 0.500 nan 8.290 nan 0.000 0.742 100 D N -0.111 119.861 120.400 -0.713 0.000 2.340 100 D HA 0.211 4.851 4.640 0.001 0.000 0.220 100 D C 0.686 176.837 176.300 -0.249 0.000 1.039 100 D CA 0.004 53.792 54.000 -0.353 0.000 0.866 100 D CB -0.252 40.458 40.800 -0.149 0.000 0.913 100 D HN 0.394 nan 8.370 nan 0.000 0.523 101 F N -0.077 119.863 119.950 -0.017 0.000 2.457 101 F HA 0.799 5.327 4.527 0.001 0.000 0.330 101 F C 0.450 176.240 175.800 -0.017 0.000 1.069 101 F CA -2.423 55.568 58.000 -0.015 0.000 1.009 101 F CB 0.267 39.258 39.000 -0.015 0.000 1.276 101 F HN -0.080 nan 8.300 nan 0.000 0.492 102 A N 1.470 124.439 122.820 0.248 0.000 2.425 102 A HA 0.493 4.814 4.320 0.001 0.000 0.249 102 A C -0.223 177.503 177.584 0.237 0.000 1.084 102 A CA -0.526 51.603 52.037 0.153 0.000 0.781 102 A CB -0.095 18.965 19.000 0.100 0.000 1.019 102 A HN 0.818 nan 8.150 nan 0.000 0.490 103 K N 1.225 121.710 120.400 0.143 0.000 2.350 103 K HA 0.594 4.915 4.320 0.001 0.000 0.241 103 K C -0.785 175.862 176.600 0.078 0.000 0.994 103 K CA -0.728 55.645 56.287 0.143 0.000 0.839 103 K CB 2.285 34.848 32.500 0.106 0.000 1.244 103 K HN 0.691 nan 8.250 nan 0.000 0.443 104 K N 0.442 120.882 120.400 0.068 0.000 2.395 104 K HA 0.488 4.809 4.320 0.001 0.000 0.247 104 K C -1.099 175.535 176.600 0.055 0.000 0.973 104 K CA -0.792 55.527 56.287 0.053 0.000 0.828 104 K CB 2.396 34.923 32.500 0.046 0.000 1.272 104 K HN 0.448 nan 8.250 nan 0.000 0.439 105 T N 1.643 116.232 114.554 0.058 0.000 2.861 105 T HA 0.382 4.732 4.350 0.001 0.000 0.287 105 T C -1.427 173.303 174.700 0.051 0.000 1.003 105 T CA -0.673 61.470 62.100 0.071 0.000 0.977 105 T CB 1.125 70.046 68.868 0.089 0.000 0.996 105 T HN 0.354 nan 8.240 nan 0.000 0.448 106 L N 4.186 125.423 121.223 0.023 0.000 2.317 106 L HA 0.710 5.050 4.340 0.001 0.000 0.281 106 L C -1.451 175.362 176.870 -0.094 0.000 1.024 106 L CA -0.492 54.352 54.840 0.007 0.000 0.810 106 L CB 0.723 42.782 42.059 -0.001 0.000 1.240 106 L HN 0.582 nan 8.230 nan 0.000 0.427 107 L N 6.037 127.149 121.223 -0.185 0.000 2.317 107 L HA 0.716 5.057 4.340 0.001 0.000 0.281 107 L C 0.135 176.936 176.870 -0.116 0.000 1.024 107 L CA -0.739 53.917 54.840 -0.305 0.000 0.810 107 L CB 1.627 43.225 42.059 -0.767 0.000 1.240 107 L HN 0.708 nan 8.230 nan 0.000 0.427 108 V N -0.350 119.505 119.914 -0.098 0.000 5.412 108 V HA 0.580 4.700 4.120 0.001 0.000 0.289 108 V C 0.272 176.382 176.094 0.027 0.000 1.523 108 V CA -0.108 62.192 62.300 -0.001 0.000 0.771 108 V CB 1.465 33.278 31.823 -0.016 0.000 1.379 108 V HN 0.722 nan 8.190 nan 0.000 0.431 109 T N 0.361 114.946 114.554 0.051 0.000 3.115 109 T HA 0.264 4.615 4.350 0.001 0.000 0.256 109 T C 0.648 175.379 174.700 0.051 0.000 0.970 109 T CA 0.876 63.024 62.100 0.080 0.000 1.010 109 T CB 0.242 69.203 68.868 0.155 0.000 1.151 109 T HN 1.075 nan 8.240 nan 0.000 0.479 110 T N -0.732 113.847 114.554 0.042 0.000 2.950 110 T HA 0.628 4.979 4.350 0.001 0.000 0.288 110 T C 1.593 176.299 174.700 0.009 0.000 1.035 110 T CA -0.020 62.101 62.100 0.034 0.000 1.028 110 T CB 1.619 70.516 68.868 0.048 0.000 1.109 110 T HN 0.082 nan 8.240 nan 0.000 0.514 111 G N 0.801 109.614 108.800 0.022 0.000 2.442 111 G HA2 -0.172 3.788 3.960 0.001 0.000 0.219 111 G HA3 -0.172 3.788 3.960 0.001 0.000 0.219 111 G C 1.619 176.532 174.900 0.021 0.000 1.141 111 G CA 0.918 46.031 45.100 0.021 0.000 0.763 111 G HN 0.711 nan 8.290 nan 0.000 0.554 112 S N 0.445 116.163 115.700 0.030 0.000 2.370 112 S HA -0.104 4.367 4.470 0.001 0.000 0.226 112 S C 2.146 176.758 174.600 0.020 0.000 1.033 112 S CA 1.423 59.638 58.200 0.024 0.000 1.011 112 S CB -0.234 62.980 63.200 0.024 0.000 0.852 112 S HN 0.585 nan 8.310 nan 0.000 0.457 113 E N 1.028 121.236 120.200 0.014 0.000 2.110 113 E HA -0.097 4.254 4.350 0.001 0.000 0.193 113 E C 2.371 178.954 176.600 -0.029 0.000 0.988 113 E CA 0.921 57.323 56.400 0.003 0.000 0.804 113 E CB -0.238 29.469 29.700 0.012 0.000 0.745 113 E HN 0.511 nan 8.360 nan 0.000 0.458 114 A N 0.893 123.679 122.820 -0.057 0.000 1.877 114 A HA -0.154 4.166 4.320 0.001 0.000 0.216 114 A C 2.491 180.037 177.584 -0.064 0.000 1.186 114 A CA 1.255 53.227 52.037 -0.108 0.000 0.620 114 A CB -0.653 18.237 19.000 -0.183 0.000 0.822 114 A HN 0.117 nan 8.150 nan 0.000 0.443 115 V N 0.268 120.168 119.914 -0.022 0.000 2.358 115 V HA -0.219 3.901 4.120 0.001 0.000 0.246 115 V C 2.524 178.617 176.094 -0.003 0.000 1.047 115 V CA 2.015 64.312 62.300 -0.006 0.000 1.035 115 V CB -0.787 31.050 31.823 0.024 0.000 0.658 115 V HN 0.526 nan 8.190 nan 0.000 0.452 116 E N 0.684 120.887 120.200 0.005 0.000 2.049 116 E HA -0.267 4.084 4.350 0.001 0.000 0.198 116 E C 2.035 178.597 176.600 -0.063 0.000 1.007 116 E CA 1.966 58.355 56.400 -0.018 0.000 0.809 116 E CB -0.450 29.244 29.700 -0.009 0.000 0.749 116 E HN 0.704 nan 8.360 nan 0.000 0.450 117 N N 0.459 119.129 118.700 -0.050 0.000 2.188 117 N HA -0.089 4.651 4.740 0.001 0.000 0.184 117 N C 1.742 177.219 175.510 -0.054 0.000 1.018 117 N CA 1.155 54.173 53.050 -0.055 0.000 0.858 117 N CB -0.112 38.346 38.487 -0.047 0.000 0.989 117 N HN 0.140 nan 8.380 nan 0.000 0.426 118 A N 0.396 123.186 122.820 -0.050 0.000 1.908 118 A HA -0.115 4.205 4.320 0.001 0.000 0.218 118 A C 2.300 179.862 177.584 -0.036 0.000 1.181 118 A CA 1.279 53.293 52.037 -0.038 0.000 0.627 118 A CB -0.845 18.138 19.000 -0.030 0.000 0.818 118 A HN 0.114 nan 8.150 nan 0.000 0.445 119 V N -0.061 119.826 119.914 -0.044 0.000 2.307 119 V HA -0.270 3.850 4.120 0.001 0.000 0.245 119 V C 2.461 178.500 176.094 -0.091 0.000 1.045 119 V CA 2.395 64.663 62.300 -0.054 0.000 1.024 119 V CB -0.677 31.109 31.823 -0.061 0.000 0.651 119 V HN 0.555 nan 8.190 nan 0.000 0.449 120 K N -0.185 120.146 120.400 -0.116 0.000 2.063 120 K HA -0.145 4.176 4.320 0.001 0.000 0.208 120 K C 2.015 178.575 176.600 -0.066 0.000 1.048 120 K CA 1.717 57.940 56.287 -0.107 0.000 0.928 120 K CB -0.339 32.103 32.500 -0.097 0.000 0.713 120 K HN 0.380 nan 8.250 nan 0.000 0.442 121 I N 0.808 121.347 120.570 -0.051 0.000 2.179 121 I HA -0.301 3.869 4.170 0.001 0.000 0.242 121 I C 2.470 178.567 176.117 -0.034 0.000 1.088 121 I CA 1.210 62.488 61.300 -0.037 0.000 1.357 121 I CB -0.362 37.620 38.000 -0.030 0.000 1.051 121 I HN 0.181 nan 8.210 nan 0.000 0.409 122 A N 0.781 123.582 122.820 -0.031 0.000 1.902 122 A HA -0.218 4.102 4.320 0.001 0.000 0.217 122 A C 2.379 179.950 177.584 -0.022 0.000 1.181 122 A CA 1.570 53.594 52.037 -0.022 0.000 0.623 122 A CB -0.582 18.414 19.000 -0.007 0.000 0.818 122 A HN 0.320 nan 8.150 nan 0.000 0.443 123 R N -0.581 119.902 120.500 -0.030 0.000 2.081 123 R HA -0.087 4.254 4.340 0.001 0.000 0.235 123 R C 2.468 178.750 176.300 -0.030 0.000 1.131 123 R CA 1.299 57.381 56.100 -0.029 0.000 0.960 123 R CB -0.462 29.810 30.300 -0.047 0.000 0.856 123 R HN 0.512 nan 8.270 nan 0.000 0.436 124 A N 1.006 123.806 122.820 -0.034 0.000 1.930 124 A HA -0.036 4.284 4.320 0.001 0.000 0.217 124 A C 2.308 179.876 177.584 -0.028 0.000 1.175 124 A CA 1.511 53.529 52.037 -0.030 0.000 0.627 124 A CB -0.480 18.502 19.000 -0.030 0.000 0.815 124 A HN 0.393 nan 8.150 nan 0.000 0.443 125 A N -0.434 122.368 122.820 -0.029 0.000 1.929 125 A HA -0.022 4.298 4.320 0.001 0.000 0.216 125 A C 2.311 179.877 177.584 -0.031 0.000 1.176 125 A CA 2.217 54.235 52.037 -0.032 0.000 0.628 125 A CB -0.931 18.047 19.000 -0.037 0.000 0.816 125 A HN 0.724 nan 8.150 nan 0.000 0.444 126 T N -4.254 110.284 114.554 -0.027 0.000 3.044 126 T HA 0.182 4.532 4.350 0.001 0.000 0.250 126 T C 0.581 175.266 174.700 -0.025 0.000 1.081 126 T CA 0.539 62.624 62.100 -0.025 0.000 1.040 126 T CB -0.283 68.574 68.868 -0.018 0.000 0.962 126 T HN 0.444 nan 8.240 nan 0.000 0.506 127 K N 1.144 121.530 120.400 -0.024 0.000 3.150 127 K HA -0.155 4.165 4.320 0.001 0.000 0.267 127 K C -0.487 176.099 176.600 -0.024 0.000 1.028 127 K CA 0.357 56.630 56.287 -0.024 0.000 0.753 127 K CB -1.164 31.322 32.500 -0.024 0.000 1.288 127 K HN 0.576 nan 8.250 nan 0.000 0.473 128 R N -1.175 119.313 120.500 -0.020 0.000 2.808 128 R HA 0.384 4.724 4.340 0.001 0.000 0.272 128 R C 0.351 176.647 176.300 -0.006 0.000 0.995 128 R CA -0.799 55.291 56.100 -0.017 0.000 0.917 128 R CB 1.639 31.931 30.300 -0.013 0.000 1.217 128 R HN -0.035 nan 8.270 nan 0.000 0.471 129 S N -0.506 115.194 115.700 -0.001 0.000 2.520 129 S HA 0.159 4.630 4.470 0.001 0.000 0.219 129 S C 0.592 175.243 174.600 0.086 0.000 1.028 129 S CA -0.102 58.111 58.200 0.022 0.000 0.921 129 S CB 1.038 64.240 63.200 0.002 0.000 0.844 129 S HN 0.727 nan 8.310 nan 0.000 0.495 130 G N 1.814 110.675 108.800 0.101 0.000 2.504 130 G HA2 0.529 4.490 3.960 0.001 0.000 0.288 130 G HA3 0.529 4.490 3.960 0.001 0.000 0.288 130 G C -0.305 174.727 174.900 0.221 0.000 1.182 130 G CA -0.194 45.040 45.100 0.225 0.000 0.894 130 G HN 0.296 nan 8.290 nan 0.000 0.521 131 T N -2.246 112.470 114.554 0.271 0.000 2.864 131 T HA 0.693 5.044 4.350 0.001 0.000 0.299 131 T C -0.664 174.149 174.700 0.189 0.000 1.166 131 T CA -0.756 61.462 62.100 0.197 0.000 1.007 131 T CB 1.726 70.707 68.868 0.188 0.000 1.219 131 T HN 0.385 nan 8.240 nan 0.000 0.506 132 I N 1.144 121.774 120.570 0.098 0.000 2.465 132 I HA 0.725 4.895 4.170 0.001 0.000 0.291 132 I C 0.041 176.114 176.117 -0.073 0.000 1.014 132 I CA -1.035 60.265 61.300 -0.000 0.000 1.093 132 I CB 1.822 39.771 38.000 -0.084 0.000 1.267 132 I HN 1.077 nan 8.210 nan 0.000 0.431 133 A N 5.288 128.030 122.820 -0.129 0.000 2.486 133 A HA 0.897 5.217 4.320 0.001 0.000 0.289 133 A C -1.464 176.011 177.584 -0.181 0.000 1.176 133 A CA -0.422 51.602 52.037 -0.022 0.000 0.757 133 A CB 1.224 20.277 19.000 0.089 0.000 1.337 133 A HN 0.474 nan 8.150 nan 0.000 0.423 134 F N 0.423 120.490 119.950 0.196 0.000 2.497 134 F HA 0.507 5.034 4.527 0.001 0.000 0.331 134 F C 1.288 177.164 175.800 0.127 0.000 1.060 134 F CA -0.137 57.979 58.000 0.192 0.000 0.989 134 F CB 1.725 40.939 39.000 0.357 0.000 1.245 134 F HN 0.575 nan 8.300 nan 0.000 0.486 135 S N 0.143 116.020 115.700 0.295 0.000 2.549 135 S HA 0.381 4.851 4.470 0.001 0.000 0.286 135 S C 1.009 175.680 174.600 0.119 0.000 1.314 135 S CA -0.085 58.209 58.200 0.156 0.000 1.062 135 S CB 0.457 63.732 63.200 0.125 0.000 0.865 135 S HN 1.535 nan 8.310 nan 0.000 0.498 136 G N 1.254 110.081 108.800 0.046 0.000 2.168 136 G HA2 -0.096 3.864 3.960 0.001 0.000 0.263 136 G HA3 -0.096 3.864 3.960 0.001 0.000 0.263 136 G C 0.380 175.276 174.900 -0.005 0.000 0.977 136 G CA 0.147 45.250 45.100 0.004 0.000 0.659 136 G HN 1.633 nan 8.290 nan 0.000 0.533 137 A N -0.688 122.142 122.820 0.017 0.000 2.406 137 A HA 0.630 4.951 4.320 0.001 0.000 0.243 137 A C -0.326 177.173 177.584 -0.142 0.000 1.082 137 A CA 0.470 52.462 52.037 -0.075 0.000 0.786 137 A CB 0.591 19.639 19.000 0.079 0.000 1.029 137 A HN 1.510 nan 8.150 nan 0.000 0.495 138 Y N -0.212 119.788 120.300 -0.499 0.000 2.354 138 Y HA 0.512 5.063 4.550 0.001 0.000 0.330 138 Y C -0.006 175.533 175.900 -0.602 0.000 1.011 138 Y CA -0.315 57.525 58.100 -0.433 0.000 1.099 138 Y CB 1.682 39.961 38.460 -0.302 0.000 1.179 138 Y HN 0.858 nan 8.280 nan 0.000 0.442 139 H N 2.997 121.692 119.070 -0.624 0.000 3.398 139 H HA 0.546 5.102 4.556 0.001 0.000 0.260 139 H C 0.427 175.528 175.328 -0.378 0.000 1.189 139 H CA 0.074 55.931 56.048 -0.319 0.000 1.145 139 H CB 1.386 31.058 29.762 -0.150 0.000 1.599 139 H HN 0.896 nan 8.280 nan 0.000 0.615 140 G N 0.443 108.815 108.800 -0.712 0.000 2.347 140 G HA2 -0.078 3.883 3.960 0.001 0.000 0.477 140 G HA3 -0.078 3.883 3.960 0.001 0.000 0.477 140 G C -0.758 173.946 174.900 -0.328 0.000 1.349 140 G CA -1.070 43.820 45.100 -0.350 0.000 1.000 140 G HN 0.181 nan 8.290 nan 0.000 0.605 141 R N -0.048 120.380 120.500 -0.118 0.000 2.586 141 R HA 0.296 4.637 4.340 0.001 0.000 0.336 141 R C 1.059 177.343 176.300 -0.027 0.000 1.060 141 R CA 0.480 56.541 56.100 -0.064 0.000 1.079 141 R CB 0.609 30.914 30.300 0.009 0.000 1.317 141 R HN 0.780 nan 8.270 nan 0.000 0.568 142 T N -3.396 111.157 114.554 -0.001 0.000 2.902 142 T HA 0.140 4.491 4.350 0.001 0.000 0.280 142 T C 1.008 175.751 174.700 0.071 0.000 0.992 142 T CA -0.563 61.576 62.100 0.065 0.000 1.015 142 T CB 1.296 70.224 68.868 0.100 0.000 1.044 142 T HN 0.105 nan 8.240 nan 0.000 0.520 143 H N -0.570 118.524 119.070 0.039 0.000 2.289 143 H HA -0.085 4.472 4.556 0.001 0.000 0.294 143 H C 1.651 176.998 175.328 0.032 0.000 1.095 143 H CA 2.761 58.828 56.048 0.032 0.000 1.256 143 H CB -0.481 29.309 29.762 0.046 0.000 1.359 143 H HN 0.752 nan 8.280 nan 0.000 0.487 144 Y N 0.984 121.347 120.300 0.106 0.000 2.242 144 Y HA -0.215 4.336 4.550 0.001 0.000 0.291 144 Y C 2.634 178.530 175.900 -0.006 0.000 1.137 144 Y CA 1.713 59.833 58.100 0.033 0.000 1.181 144 Y CB -0.257 38.213 38.460 0.015 0.000 0.989 144 Y HN 0.354 nan 8.280 nan 0.000 0.527 145 T N -2.085 112.522 114.554 0.088 0.000 2.995 145 T HA -0.105 4.245 4.350 0.001 0.000 0.269 145 T C 1.867 176.490 174.700 -0.129 0.000 1.091 145 T CA 1.131 63.221 62.100 -0.015 0.000 1.128 145 T CB -0.601 68.264 68.868 -0.004 0.000 0.891 145 T HN 0.356 nan 8.240 nan 0.000 0.492 146 L N 0.531 121.681 121.223 -0.120 0.000 2.156 146 L HA 0.155 4.496 4.340 0.001 0.000 0.208 146 L C 3.207 179.998 176.870 -0.132 0.000 1.095 146 L CA 0.922 55.681 54.840 -0.135 0.000 0.770 146 L CB -0.606 41.393 42.059 -0.101 0.000 0.914 146 L HN 0.365 nan 8.230 nan 0.000 0.439 147 A N 0.236 122.947 122.820 -0.183 0.000 1.898 147 A HA -0.146 4.174 4.320 0.001 0.000 0.216 147 A C 2.197 179.641 177.584 -0.233 0.000 1.181 147 A CA 1.290 53.182 52.037 -0.241 0.000 0.620 147 A CB -0.617 18.142 19.000 -0.401 0.000 0.819 147 A HN 0.345 nan 8.150 nan 0.000 0.442 148 L N -0.214 120.860 121.223 -0.248 0.000 2.141 148 L HA -0.065 4.275 4.340 0.001 0.000 0.209 148 L C 0.791 177.700 176.870 0.065 0.000 1.094 148 L CA 0.550 55.333 54.840 -0.095 0.000 0.763 148 L CB -0.811 41.212 42.059 -0.061 0.000 0.908 148 L HN 0.175 nan 8.230 nan 0.000 0.437 149 T N 0.609 115.143 114.554 -0.034 0.000 2.853 149 T HA 0.158 4.508 4.350 0.001 0.000 0.298 149 T C 0.849 175.542 174.700 -0.011 0.000 0.978 149 T CA 0.053 62.093 62.100 -0.100 0.000 1.152 149 T CB 0.990 69.679 68.868 -0.299 0.000 0.914 149 T HN 0.350 nan 8.240 nan 0.000 0.539 150 G N 3.138 111.953 108.800 0.026 0.000 3.717 150 G HA2 0.416 4.377 3.960 0.001 0.000 0.258 150 G HA3 0.416 4.377 3.960 0.001 0.000 0.258 150 G C -0.027 174.907 174.900 0.057 0.000 1.088 150 G CA -0.335 44.789 45.100 0.040 0.000 1.737 150 G HN 0.615 nan 8.290 nan 0.000 0.648 151 K N 0.675 121.134 120.400 0.097 0.000 2.592 151 K HA 0.253 4.574 4.320 0.001 0.000 0.265 151 K C 0.153 176.839 176.600 0.143 0.000 1.006 151 K CA -0.642 55.721 56.287 0.126 0.000 0.907 151 K CB 1.207 33.870 32.500 0.271 0.000 1.309 151 K HN -0.092 nan 8.250 nan 0.000 0.452 152 V N 2.371 122.311 119.914 0.042 0.000 2.379 152 V HA 0.007 4.127 4.120 0.001 0.000 0.243 152 V C 0.815 176.897 176.094 -0.019 0.000 1.035 152 V CA 0.887 63.202 62.300 0.024 0.000 1.035 152 V CB -0.245 31.576 31.823 -0.003 0.000 0.673 152 V HN 0.788 nan 8.190 nan 0.000 0.457 153 N N 1.716 120.374 118.700 -0.070 0.000 2.426 153 N HA 0.156 4.897 4.740 0.001 0.000 0.275 153 N C -1.964 173.367 175.510 -0.298 0.000 1.019 153 N CA -1.307 51.667 53.050 -0.127 0.000 0.941 153 N CB 2.347 40.795 38.487 -0.064 0.000 1.123 153 N HN 0.116 nan 8.380 nan 0.000 0.486 154 P HA 0.042 nan 4.420 nan 0.000 0.264 154 P C 0.536 177.751 177.300 -0.143 0.000 1.259 154 P CA 0.265 63.212 63.100 -0.254 0.000 0.841 154 P CB 0.121 31.686 31.700 -0.225 0.000 1.232 155 Y N 2.105 122.429 120.300 0.039 0.000 2.132 155 Y HA -0.214 4.337 4.550 0.001 0.000 0.280 155 Y C 1.969 177.861 175.900 -0.012 0.000 1.193 155 Y CA 1.412 59.537 58.100 0.041 0.000 1.157 155 Y CB -0.781 37.730 38.460 0.085 0.000 0.966 155 Y HN 0.135 nan 8.280 nan 0.000 0.511 156 S N -1.575 114.188 115.700 0.106 0.000 2.952 156 S HA 0.593 5.064 4.470 0.001 0.000 0.251 156 S C 0.211 174.806 174.600 -0.009 0.000 1.021 156 S CA -0.376 57.835 58.200 0.018 0.000 1.067 156 S CB -0.046 63.149 63.200 -0.009 0.000 1.002 156 S HN 0.310 nan 8.310 nan 0.000 0.574 157 A N 1.099 123.911 122.820 -0.013 0.000 2.511 157 A HA 0.554 4.874 4.320 0.001 0.000 0.242 157 A C 1.625 179.197 177.584 -0.021 0.000 1.069 157 A CA 0.478 52.500 52.037 -0.025 0.000 0.763 157 A CB -0.955 18.020 19.000 -0.041 0.000 1.001 157 A HN 1.734 nan 8.150 nan 0.000 0.498 158 G N 1.318 110.107 108.800 -0.017 0.000 2.189 158 G HA2 -0.322 3.639 3.960 0.001 0.000 0.267 158 G HA3 -0.322 3.639 3.960 0.001 0.000 0.267 158 G C 0.668 175.562 174.900 -0.009 0.000 0.975 158 G CA 1.064 46.157 45.100 -0.013 0.000 0.644 158 G HN 0.724 nan 8.290 nan 0.000 0.537 159 M N 0.326 119.918 119.600 -0.014 0.000 2.428 159 M HA 0.429 4.909 4.480 0.001 0.000 0.239 159 M C 1.472 177.773 176.300 0.003 0.000 1.121 159 M CA 1.186 56.480 55.300 -0.010 0.000 1.019 159 M CB 0.484 33.060 32.600 -0.040 0.000 1.485 159 M HN 1.347 nan 8.290 nan 0.000 0.484 160 G N 1.039 109.838 108.800 -0.001 0.000 2.685 160 G HA2 -0.181 3.780 3.960 0.001 0.000 0.387 160 G HA3 -0.181 3.780 3.960 0.001 0.000 0.387 160 G C -0.806 174.093 174.900 -0.001 0.000 1.324 160 G CA -1.126 43.976 45.100 0.003 0.000 0.878 160 G HN 0.193 nan 8.290 nan 0.000 0.527 161 L N 0.728 121.949 121.223 -0.003 0.000 2.380 161 L HA 0.383 4.723 4.340 0.001 0.000 0.273 161 L C 1.379 178.248 176.870 -0.002 0.000 1.138 161 L CA -0.740 54.091 54.840 -0.015 0.000 0.832 161 L CB 0.720 42.763 42.059 -0.028 0.000 1.124 161 L HN 0.521 nan 8.230 nan 0.000 0.454 162 M N 2.607 122.195 119.600 -0.021 0.000 2.197 162 M HA 0.317 4.798 4.480 0.001 0.000 0.305 162 M C -1.887 174.394 176.300 -0.032 0.000 1.162 162 M CA -2.064 53.235 55.300 -0.002 0.000 1.099 162 M CB -0.662 31.908 32.600 -0.049 0.000 1.430 162 M HN 0.244 nan 8.290 nan 0.000 0.481 163 P HA 0.003 nan 4.420 nan 0.000 0.263 163 P C 0.011 177.227 177.300 -0.139 0.000 1.168 163 P CA 0.400 63.479 63.100 -0.035 0.000 0.759 163 P CB 0.198 31.934 31.700 0.060 0.000 0.782 164 G N 1.494 110.182 108.800 -0.187 0.000 2.563 164 G HA2 0.208 4.169 3.960 0.001 0.000 0.283 164 G HA3 0.208 4.169 3.960 0.001 0.000 0.283 164 G C -0.335 174.388 174.900 -0.295 0.000 1.309 164 G CA -0.293 44.608 45.100 -0.332 0.000 1.022 164 G HN 0.716 nan 8.290 nan 0.000 0.501 165 H N -3.070 115.851 119.070 -0.249 0.000 2.862 165 H HA -0.147 4.410 4.556 0.001 0.000 0.290 165 H C -0.403 174.677 175.328 -0.414 0.000 1.211 165 H CA 0.598 56.473 56.048 -0.289 0.000 1.140 165 H CB -2.227 27.564 29.762 0.049 0.000 1.341 165 H HN 0.275 nan 8.280 nan 0.000 0.392 166 V N 1.426 120.995 119.914 -0.575 0.000 2.444 166 V HA 0.374 4.495 4.120 0.001 0.000 0.294 166 V C -0.063 175.645 176.094 -0.644 0.000 1.022 166 V CA -0.751 61.297 62.300 -0.420 0.000 0.850 166 V CB 1.405 33.008 31.823 -0.367 0.000 0.992 166 V HN 0.171 nan 8.190 nan 0.000 0.426 167 Y N 3.170 123.446 120.300 -0.040 0.000 2.420 167 Y HA 0.755 5.305 4.550 0.001 0.000 0.334 167 Y C 0.320 176.149 175.900 -0.117 0.000 1.094 167 Y CA -0.951 57.111 58.100 -0.063 0.000 1.126 167 Y CB 1.352 39.779 38.460 -0.054 0.000 1.217 167 Y HN 0.496 nan 8.280 nan 0.000 0.462 168 R N 1.695 122.201 120.500 0.009 0.000 2.295 168 R HA 0.771 5.112 4.340 0.001 0.000 0.324 168 R C -1.075 175.156 176.300 -0.116 0.000 0.968 168 R CA -0.355 55.705 56.100 -0.068 0.000 0.837 168 R CB 0.477 30.757 30.300 -0.033 0.000 1.133 168 R HN 0.819 nan 8.270 nan 0.000 0.450 169 A N 4.438 127.100 122.820 -0.263 0.000 2.288 169 A HA 0.629 4.950 4.320 0.001 0.000 0.328 169 A C -0.888 176.667 177.584 -0.049 0.000 1.123 169 A CA -0.823 51.045 52.037 -0.281 0.000 0.861 169 A CB 0.847 19.437 19.000 -0.684 0.000 1.272 169 A HN 0.665 nan 8.150 nan 0.000 0.490 170 L N 0.943 122.231 121.223 0.108 0.000 2.276 170 L HA 0.271 4.612 4.340 0.001 0.000 0.286 170 L C -0.651 176.456 176.870 0.395 0.000 1.061 170 L CA -0.423 54.545 54.840 0.214 0.000 0.807 170 L CB 0.700 42.821 42.059 0.104 0.000 1.177 170 L HN 0.747 nan 8.230 nan 0.000 0.429 171 Y N 5.927 126.377 120.300 0.249 0.000 2.377 171 Y HA 0.167 4.717 4.550 0.001 0.000 0.330 171 Y C -1.768 174.013 175.900 -0.199 0.000 1.108 171 Y CA -1.741 56.362 58.100 0.005 0.000 1.308 171 Y CB 0.738 39.185 38.460 -0.023 0.000 1.216 171 Y HN 0.353 nan 8.280 nan 0.000 0.518 172 P HA 0.010 nan 4.420 nan 0.000 0.267 172 P C -0.836 176.289 177.300 -0.290 0.000 1.205 172 P CA 0.127 62.879 63.100 -0.580 0.000 0.765 172 P CB 0.674 31.761 31.700 -1.023 0.000 0.828 173 C N 6.305 125.504 119.300 -0.169 0.000 3.354 173 C HA 0.287 4.747 4.460 0.001 0.000 0.314 173 C C -1.688 173.249 174.990 -0.089 0.000 1.019 173 C CA -1.386 57.547 59.018 -0.141 0.000 1.293 173 C CB -0.026 27.559 27.740 -0.258 0.000 1.747 173 C HN 0.370 nan 8.230 nan 0.000 0.580 174 P HA -0.150 nan 4.420 nan 0.000 0.216 174 P C 1.699 178.952 177.300 -0.077 0.000 1.150 174 P CA 1.021 64.089 63.100 -0.053 0.000 0.843 174 P CB 0.105 31.783 31.700 -0.036 0.000 0.787 175 L N -0.963 120.202 121.223 -0.096 0.000 2.137 175 L HA -0.187 4.154 4.340 0.001 0.000 0.213 175 L C 1.012 177.641 176.870 -0.402 0.000 1.085 175 L CA 2.097 56.798 54.840 -0.232 0.000 0.760 175 L CB -1.232 40.732 42.059 -0.158 0.000 0.893 175 L HN 0.114 nan 8.230 nan 0.000 0.434 176 H N -1.096 117.914 119.070 -0.100 0.000 2.472 176 H HA 0.460 5.016 4.556 0.001 0.000 0.287 176 H C 1.246 176.539 175.328 -0.058 0.000 1.112 176 H CA 0.276 56.280 56.048 -0.074 0.000 1.021 176 H CB 0.012 29.738 29.762 -0.060 0.000 1.635 176 H HN 0.320 nan 8.280 nan 0.000 0.559 177 G N 0.998 109.799 108.800 0.002 0.000 2.168 177 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 177 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 177 G C -0.064 174.838 174.900 0.003 0.000 0.997 177 G CA 0.082 45.184 45.100 0.003 0.000 0.708 177 G HN 0.288 nan 8.290 nan 0.000 0.520 178 I N 2.308 122.873 120.570 -0.008 0.000 2.330 178 I HA 0.358 4.528 4.170 0.001 0.000 0.286 178 I C 1.147 177.234 176.117 -0.050 0.000 1.025 178 I CA -0.591 60.697 61.300 -0.020 0.000 1.197 178 I CB 0.568 38.553 38.000 -0.025 0.000 1.358 178 I HN 0.349 nan 8.210 nan 0.000 0.467 179 S N 4.683 120.365 115.700 -0.031 0.000 2.624 179 S HA 0.283 4.754 4.470 0.001 0.000 0.263 179 S C 0.959 175.529 174.600 -0.051 0.000 1.287 179 S CA -0.447 57.733 58.200 -0.034 0.000 0.990 179 S CB 1.527 64.726 63.200 -0.002 0.000 0.950 179 S HN 0.584 nan 8.310 nan 0.000 0.561 180 E N 0.320 120.502 120.200 -0.031 0.000 2.106 180 E HA -0.139 4.212 4.350 0.001 0.000 0.192 180 E C 1.117 177.795 176.600 0.130 0.000 0.984 180 E CA 1.193 57.610 56.400 0.029 0.000 0.806 180 E CB -0.155 29.621 29.700 0.127 0.000 0.750 180 E HN 0.626 nan 8.360 nan 0.000 0.458 181 D N 0.956 121.410 120.400 0.090 0.000 2.117 181 D HA -0.143 4.497 4.640 0.001 0.000 0.197 181 D C 1.510 177.868 176.300 0.096 0.000 0.987 181 D CA 0.948 55.007 54.000 0.099 0.000 0.829 181 D CB -0.220 40.620 40.800 0.066 0.000 0.961 181 D HN 0.099 nan 8.370 nan 0.000 0.460 182 D N 0.378 120.815 120.400 0.062 0.000 2.117 182 D HA -0.099 4.542 4.640 0.001 0.000 0.197 182 D C 2.002 178.348 176.300 0.076 0.000 0.987 182 D CA 1.196 55.228 54.000 0.054 0.000 0.829 182 D CB -0.256 40.561 40.800 0.028 0.000 0.961 182 D HN 0.135 nan 8.370 nan 0.000 0.460 183 A N 1.241 124.107 122.820 0.077 0.000 1.877 183 A HA -0.155 4.166 4.320 0.001 0.000 0.216 183 A C 2.221 179.957 177.584 0.253 0.000 1.186 183 A CA 0.938 53.059 52.037 0.140 0.000 0.620 183 A CB -0.521 18.459 19.000 -0.034 0.000 0.822 183 A HN 0.116 nan 8.150 nan 0.000 0.443 184 I N -0.031 120.717 120.570 0.297 0.000 2.252 184 I HA -0.217 3.953 4.170 0.001 0.000 0.245 184 I C 2.940 179.148 176.117 0.151 0.000 1.102 184 I CA 1.403 62.833 61.300 0.216 0.000 1.385 184 I CB -1.582 36.549 38.000 0.218 0.000 1.064 184 I HN 0.370 nan 8.210 nan 0.000 0.414 185 A N 1.071 123.994 122.820 0.172 0.000 1.940 185 A HA -0.222 4.098 4.320 0.001 0.000 0.219 185 A C 2.516 180.143 177.584 0.072 0.000 1.176 185 A CA 2.257 54.391 52.037 0.162 0.000 0.631 185 A CB -0.808 18.255 19.000 0.104 0.000 0.814 185 A HN 0.568 nan 8.150 nan 0.000 0.446 186 S N -0.215 115.504 115.700 0.032 0.000 2.423 186 S HA -0.075 4.395 4.470 0.001 0.000 0.231 186 S C 1.796 176.306 174.600 -0.151 0.000 1.014 186 S CA 1.308 59.491 58.200 -0.029 0.000 0.965 186 S CB -0.662 62.537 63.200 -0.002 0.000 0.785 186 S HN 0.511 nan 8.310 nan 0.000 0.495 187 I N 1.038 121.466 120.570 -0.238 0.000 2.277 187 I HA -0.077 4.093 4.170 0.001 0.000 0.243 187 I C 2.553 178.172 176.117 -0.831 0.000 1.094 187 I CA 1.393 62.358 61.300 -0.557 0.000 1.393 187 I CB -0.558 37.103 38.000 -0.565 0.000 1.078 187 I HN 0.314 nan 8.210 nan 0.000 0.417 188 H N 0.151 119.003 119.070 -0.363 0.000 2.422 188 H HA -0.163 4.393 4.556 0.001 0.000 0.298 188 H C 2.345 177.599 175.328 -0.123 0.000 1.098 188 H CA 1.353 57.291 56.048 -0.183 0.000 1.315 188 H CB -0.070 29.696 29.762 0.007 0.000 1.382 188 H HN 0.166 nan 8.280 nan 0.000 0.523 189 R N 0.712 121.193 120.500 -0.033 0.000 2.096 189 R HA -0.118 4.223 4.340 0.001 0.000 0.235 189 R C 1.919 178.181 176.300 -0.065 0.000 1.127 189 R CA 1.429 57.517 56.100 -0.021 0.000 0.968 189 R CB -0.197 30.091 30.300 -0.019 0.000 0.861 189 R HN 0.315 nan 8.270 nan 0.000 0.440 190 I N -0.041 120.422 120.570 -0.178 0.000 2.179 190 I HA -0.285 3.886 4.170 0.001 0.000 0.242 190 I C 1.899 177.956 176.117 -0.100 0.000 1.088 190 I CA 1.432 62.618 61.300 -0.191 0.000 1.357 190 I CB -0.298 37.523 38.000 -0.299 0.000 1.051 190 I HN 0.200 nan 8.210 nan 0.000 0.409 191 F N 0.880 120.740 119.950 -0.150 0.000 2.126 191 F HA -0.281 4.247 4.527 0.001 0.000 0.299 191 F C 2.659 178.395 175.800 -0.107 0.000 1.096 191 F CA 1.135 59.039 58.000 -0.159 0.000 1.255 191 F CB -0.233 38.677 39.000 -0.150 0.000 0.997 191 F HN 0.010 nan 8.300 nan 0.000 0.479 192 K N 0.299 120.783 120.400 0.139 0.000 2.167 192 K HA -0.064 4.257 4.320 0.001 0.000 0.203 192 K C 1.573 178.189 176.600 0.026 0.000 1.052 192 K CA 1.125 57.456 56.287 0.072 0.000 0.956 192 K CB 0.019 32.563 32.500 0.073 0.000 0.735 192 K HN 0.145 nan 8.250 nan 0.000 0.451 193 N N -0.222 118.483 118.700 0.008 0.000 2.439 193 N HA -0.021 4.719 4.740 0.001 0.000 0.176 193 N C 0.501 176.002 175.510 -0.016 0.000 1.029 193 N CA 0.861 53.911 53.050 0.000 0.000 0.886 193 N CB 0.509 38.999 38.487 0.006 0.000 1.057 193 N HN 0.225 nan 8.380 nan 0.000 0.437 194 D N -0.360 119.998 120.400 -0.070 0.000 2.403 194 D HA 0.219 4.860 4.640 0.001 0.000 0.280 194 D C -0.226 175.908 176.300 -0.275 0.000 1.091 194 D CA 0.290 54.219 54.000 -0.119 0.000 0.884 194 D CB 1.559 42.310 40.800 -0.081 0.000 1.427 194 D HN 0.029 nan 8.370 nan 0.000 0.504 195 A N 1.041 123.646 122.820 -0.359 0.000 2.466 195 A HA 0.640 4.961 4.320 0.001 0.000 0.284 195 A C -0.439 177.054 177.584 -0.150 0.000 1.049 195 A CA -0.438 51.386 52.037 -0.355 0.000 0.760 195 A CB 1.316 19.848 19.000 -0.779 0.000 1.274 195 A HN 0.072 nan 8.150 nan 0.000 0.412 196 A N 3.685 126.429 122.820 -0.127 0.000 2.448 196 A HA 0.580 4.901 4.320 0.001 0.000 0.239 196 A C -1.356 176.061 177.584 -0.278 0.000 1.080 196 A CA -0.799 51.142 52.037 -0.160 0.000 0.779 196 A CB -0.259 18.657 19.000 -0.139 0.000 1.026 196 A HN 0.535 nan 8.150 nan 0.000 0.499 197 P HA -0.201 nan 4.420 nan 0.000 0.216 197 P C 1.119 178.227 177.300 -0.319 0.000 1.150 197 P CA 1.626 64.248 63.100 -0.797 0.000 0.843 197 P CB 0.051 31.009 31.700 -1.237 0.000 0.787 198 E N -0.863 119.205 120.200 -0.220 0.000 2.472 198 E HA -0.161 4.190 4.350 0.001 0.000 0.200 198 E C 0.426 176.971 176.600 -0.091 0.000 1.046 198 E CA 1.035 57.363 56.400 -0.119 0.000 0.871 198 E CB -0.703 28.942 29.700 -0.091 0.000 0.806 198 E HN 0.314 nan 8.360 nan 0.000 0.533 199 D N 0.394 120.733 120.400 -0.101 0.000 2.431 199 D HA 0.175 4.815 4.640 0.001 0.000 0.213 199 D C -0.114 176.171 176.300 -0.026 0.000 1.130 199 D CA -0.206 53.754 54.000 -0.066 0.000 0.834 199 D CB 0.708 41.458 40.800 -0.083 0.000 0.985 199 D HN 0.107 nan 8.370 nan 0.000 0.504 200 I N 1.619 122.176 120.570 -0.022 0.000 2.328 200 I HA 0.226 4.397 4.170 0.001 0.000 0.287 200 I C 1.341 177.484 176.117 0.043 0.000 1.012 200 I CA -0.424 60.905 61.300 0.048 0.000 1.195 200 I CB 1.156 39.224 38.000 0.113 0.000 1.350 200 I HN -0.195 nan 8.210 nan 0.000 0.464 201 A N 5.501 128.352 122.820 0.052 0.000 1.929 201 A HA 0.465 4.785 4.320 0.001 0.000 0.216 201 A C 1.027 178.639 177.584 0.047 0.000 1.176 201 A CA 1.194 53.252 52.037 0.036 0.000 0.628 201 A CB 0.168 19.185 19.000 0.028 0.000 0.816 201 A HN 0.773 nan 8.150 nan 0.000 0.444 202 A N -1.476 121.389 122.820 0.074 0.000 2.604 202 A HA 0.648 4.968 4.320 0.001 0.000 0.295 202 A C -1.219 176.422 177.584 0.096 0.000 1.067 202 A CA -0.475 51.608 52.037 0.076 0.000 0.683 202 A CB 0.637 19.671 19.000 0.057 0.000 1.281 202 A HN 0.210 nan 8.150 nan 0.000 0.407 203 I N 1.639 122.274 120.570 0.107 0.000 2.362 203 I HA 0.439 4.609 4.170 0.001 0.000 0.289 203 I C -0.764 175.454 176.117 0.169 0.000 0.994 203 I CA -0.889 60.492 61.300 0.134 0.000 1.158 203 I CB 1.846 39.945 38.000 0.164 0.000 1.315 203 I HN 0.353 nan 8.210 nan 0.000 0.451 204 V N 7.721 127.737 119.914 0.169 0.000 2.435 204 V HA 0.533 4.653 4.120 0.001 0.000 0.290 204 V C -0.174 176.131 176.094 0.353 0.000 1.030 204 V CA -0.581 61.798 62.300 0.131 0.000 0.881 204 V CB 2.012 33.764 31.823 -0.118 0.000 0.983 204 V HN 0.559 nan 8.190 nan 0.000 0.445 205 I N 2.866 123.637 120.570 0.335 0.000 2.752 205 I HA 0.488 4.658 4.170 0.001 0.000 0.295 205 I C -0.623 175.682 176.117 0.312 0.000 1.219 205 I CA -0.496 61.036 61.300 0.387 0.000 1.030 205 I CB 2.700 40.829 38.000 0.215 0.000 1.259 205 I HN 0.652 nan 8.210 nan 0.000 0.423 206 E N 7.850 128.232 120.200 0.302 0.000 2.194 206 E HA 0.238 4.589 4.350 0.001 0.000 0.284 206 E C -1.962 174.758 176.600 0.201 0.000 1.035 206 E CA -1.517 55.000 56.400 0.194 0.000 0.836 206 E CB 1.255 30.992 29.700 0.062 0.000 1.070 206 E HN 0.397 nan 8.360 nan 0.000 0.401 207 P HA -0.124 nan 4.420 nan 0.000 0.218 207 P C -0.303 177.094 177.300 0.163 0.000 1.148 207 P CA 0.909 64.105 63.100 0.159 0.000 0.822 207 P CB 0.370 32.141 31.700 0.118 0.000 0.784 208 V N 0.043 120.005 119.914 0.080 0.000 2.524 208 V HA 0.164 4.284 4.120 0.001 0.000 0.297 208 V C -0.102 175.947 176.094 -0.076 0.000 1.035 208 V CA -0.850 61.455 62.300 0.008 0.000 0.867 208 V CB 1.595 33.347 31.823 -0.119 0.000 1.004 208 V HN -0.095 nan 8.190 nan 0.000 0.426 209 Q N 2.070 121.790 119.800 -0.134 0.000 2.300 209 Q HA 0.236 4.576 4.340 0.001 0.000 0.280 209 Q C 1.081 177.047 176.000 -0.057 0.000 1.033 209 Q CA 0.730 56.420 55.803 -0.187 0.000 0.903 209 Q CB 1.593 30.116 28.738 -0.359 0.000 1.195 209 Q HN 0.949 nan 8.270 nan 0.000 0.386 210 G N 2.146 110.935 108.800 -0.019 0.000 2.618 210 G HA2 -0.138 3.822 3.960 0.001 0.000 0.222 210 G HA3 -0.138 3.822 3.960 0.001 0.000 0.222 210 G C 0.768 175.746 174.900 0.130 0.000 1.520 210 G CA -0.067 45.098 45.100 0.108 0.000 0.930 210 G HN 0.552 nan 8.290 nan 0.000 0.547 211 E N 1.132 121.316 120.200 -0.026 0.000 2.267 211 E HA -0.085 4.266 4.350 0.001 0.000 0.197 211 E C 2.474 179.049 176.600 -0.040 0.000 0.998 211 E CA 0.955 57.288 56.400 -0.111 0.000 0.830 211 E CB -0.718 28.761 29.700 -0.369 0.000 0.751 211 E HN 0.378 nan 8.360 nan 0.000 0.491 212 G N -0.063 108.729 108.800 -0.012 0.000 2.679 212 G HA2 0.078 4.038 3.960 0.001 0.000 0.212 212 G HA3 0.078 4.038 3.960 0.001 0.000 0.212 212 G C 1.039 175.951 174.900 0.019 0.000 1.137 212 G CA 0.612 45.711 45.100 -0.001 0.000 0.787 212 G HN 0.435 nan 8.290 nan 0.000 0.534 213 G N -1.395 107.361 108.800 -0.073 0.000 2.173 213 G HA2 -0.076 3.885 3.960 0.001 0.000 0.142 213 G HA3 -0.076 3.885 3.960 0.001 0.000 0.142 213 G C 0.350 174.992 174.900 -0.430 0.000 1.019 213 G CA -0.215 44.688 45.100 -0.328 0.000 0.699 213 G HN 0.609 nan 8.290 nan 0.000 0.495 214 F N -1.019 118.702 119.950 -0.381 0.000 2.983 214 F HA -0.170 4.357 4.527 0.001 0.000 0.288 214 F C 0.266 175.881 175.800 -0.307 0.000 0.980 214 F CA 0.098 57.931 58.000 -0.279 0.000 0.965 214 F CB -2.352 36.516 39.000 -0.219 0.000 0.967 214 F HN 0.472 nan 8.300 nan 0.000 0.800 215 Y N -0.402 119.963 120.300 0.108 0.000 2.331 215 Y HA 0.662 5.213 4.550 0.001 0.000 0.338 215 Y C 0.505 176.489 175.900 0.140 0.000 0.992 215 Y CA -0.651 57.519 58.100 0.117 0.000 1.121 215 Y CB 1.389 39.919 38.460 0.115 0.000 1.184 215 Y HN 0.309 nan 8.280 nan 0.000 0.469 216 A N 2.289 125.288 122.820 0.298 0.000 2.312 216 A HA 0.560 4.881 4.320 0.001 0.000 0.328 216 A C -0.099 177.602 177.584 0.195 0.000 1.158 216 A CA -0.664 51.505 52.037 0.219 0.000 0.821 216 A CB 1.043 20.110 19.000 0.111 0.000 1.170 216 A HN 0.630 nan 8.150 nan 0.000 0.490 217 S N 1.203 116.998 115.700 0.157 0.000 2.584 217 S HA 0.482 4.952 4.470 0.001 0.000 0.273 217 S C 0.607 175.253 174.600 0.077 0.000 1.311 217 S CA 0.085 58.300 58.200 0.025 0.000 1.034 217 S CB 0.261 63.517 63.200 0.094 0.000 0.939 217 S HN 1.565 nan 8.310 nan 0.000 0.513 218 S N 3.787 119.534 115.700 0.079 0.000 2.632 218 S HA 0.458 4.928 4.470 0.001 0.000 0.271 218 S C -2.155 172.508 174.600 0.105 0.000 1.260 218 S CA -1.163 57.088 58.200 0.084 0.000 1.010 218 S CB 0.781 64.026 63.200 0.075 0.000 0.965 218 S HN 0.551 nan 8.310 nan 0.000 0.534 219 P HA -0.018 nan 4.420 nan 0.000 0.217 219 P C 1.574 178.904 177.300 0.049 0.000 1.150 219 P CA 1.831 64.964 63.100 0.053 0.000 0.832 219 P CB -0.208 31.515 31.700 0.038 0.000 0.787 220 A N -1.048 121.810 122.820 0.062 0.000 1.902 220 A HA -0.222 4.099 4.320 0.001 0.000 0.217 220 A C 2.108 179.728 177.584 0.060 0.000 1.181 220 A CA 1.495 53.565 52.037 0.056 0.000 0.623 220 A CB -1.833 17.206 19.000 0.064 0.000 0.818 220 A HN 0.164 nan 8.150 nan 0.000 0.443 221 F N -0.381 119.552 119.950 -0.030 0.000 2.113 221 F HA -0.118 4.410 4.527 0.001 0.000 0.297 221 F C 2.094 177.868 175.800 -0.042 0.000 1.103 221 F CA 2.148 60.119 58.000 -0.050 0.000 1.248 221 F CB -0.303 38.630 39.000 -0.111 0.000 0.999 221 F HN 0.234 nan 8.300 nan 0.000 0.475 222 M N 0.712 120.238 119.600 -0.124 0.000 2.213 222 M HA -0.200 4.281 4.480 0.001 0.000 0.263 222 M C 2.089 178.284 176.300 -0.175 0.000 1.062 222 M CA 1.700 56.891 55.300 -0.182 0.000 1.105 222 M CB -0.636 31.965 32.600 0.001 0.000 1.385 222 M HN 0.297 nan 8.290 nan 0.000 0.417 223 Q N -1.007 118.728 119.800 -0.107 0.000 2.119 223 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 223 Q C 2.164 178.104 176.000 -0.100 0.000 0.972 223 Q CA 1.479 57.239 55.803 -0.071 0.000 0.847 223 Q CB -0.102 28.619 28.738 -0.028 0.000 0.903 223 Q HN 0.504 nan 8.270 nan 0.000 0.433 224 R N -0.039 120.369 120.500 -0.152 0.000 2.092 224 R HA -0.121 4.220 4.340 0.001 0.000 0.231 224 R C 2.191 178.380 176.300 -0.185 0.000 1.119 224 R CA 0.839 56.857 56.100 -0.137 0.000 0.970 224 R CB -0.271 29.952 30.300 -0.129 0.000 0.864 224 R HN 0.163 nan 8.270 nan 0.000 0.440 225 L N 1.059 122.064 121.223 -0.363 0.000 2.056 225 L HA -0.129 4.211 4.340 0.001 0.000 0.207 225 L C 2.341 179.150 176.870 -0.103 0.000 1.078 225 L CA 1.736 56.403 54.840 -0.289 0.000 0.749 225 L CB -0.428 41.360 42.059 -0.452 0.000 0.901 225 L HN -0.080 nan 8.230 nan 0.000 0.433 226 R N 0.164 120.611 120.500 -0.089 0.000 2.091 226 R HA -0.106 4.235 4.340 0.001 0.000 0.238 226 R C 2.124 178.419 176.300 -0.008 0.000 1.136 226 R CA 1.829 57.914 56.100 -0.025 0.000 0.959 226 R CB -0.911 29.379 30.300 -0.017 0.000 0.856 226 R HN 0.473 nan 8.270 nan 0.000 0.437 227 A N 0.601 123.411 122.820 -0.018 0.000 1.898 227 A HA -0.094 4.226 4.320 0.001 0.000 0.216 227 A C 2.264 179.860 177.584 0.021 0.000 1.181 227 A CA 1.434 53.469 52.037 -0.002 0.000 0.620 227 A CB -0.711 18.287 19.000 -0.003 0.000 0.819 227 A HN 0.454 nan 8.150 nan 0.000 0.442 228 L N -0.684 120.569 121.223 0.049 0.000 2.056 228 L HA -0.198 4.143 4.340 0.001 0.000 0.207 228 L C 2.453 179.433 176.870 0.183 0.000 1.078 228 L CA 1.918 56.845 54.840 0.145 0.000 0.749 228 L CB -0.398 41.741 42.059 0.133 0.000 0.901 228 L HN 0.463 nan 8.230 nan 0.000 0.433 229 C N 0.284 119.653 119.300 0.114 0.000 2.446 229 C HA -0.136 4.324 4.460 0.001 0.000 0.277 229 C C 2.304 177.327 174.990 0.055 0.000 1.275 229 C CA 0.724 59.809 59.018 0.112 0.000 1.727 229 C CB -0.979 26.804 27.740 0.072 0.000 2.010 229 C HN 0.609 nan 8.230 nan 0.000 0.486 230 D N 0.450 120.858 120.400 0.014 0.000 2.123 230 D HA -0.165 4.476 4.640 0.001 0.000 0.196 230 D C 2.067 178.324 176.300 -0.070 0.000 0.992 230 D CA 1.329 55.314 54.000 -0.025 0.000 0.833 230 D CB -0.590 40.195 40.800 -0.024 0.000 0.954 230 D HN 0.646 nan 8.370 nan 0.000 0.455 231 E N -0.436 119.694 120.200 -0.117 0.000 2.110 231 E HA -0.189 4.162 4.350 0.001 0.000 0.193 231 E C 0.902 177.228 176.600 -0.456 0.000 0.988 231 E CA 1.024 57.246 56.400 -0.296 0.000 0.804 231 E CB 0.035 29.502 29.700 -0.389 0.000 0.745 231 E HN 0.458 nan 8.360 nan 0.000 0.458 232 H N -1.986 117.056 119.070 -0.046 0.000 2.594 232 H HA 0.297 4.853 4.556 0.001 0.000 0.279 232 H C 0.774 176.052 175.328 -0.083 0.000 1.042 232 H CA 0.290 56.278 56.048 -0.099 0.000 1.177 232 H CB 1.381 31.032 29.762 -0.185 0.000 1.524 232 H HN 0.305 nan 8.280 nan 0.000 0.537 233 G N 1.256 110.062 108.800 0.009 0.000 2.179 233 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 233 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 233 G C 0.077 174.983 174.900 0.010 0.000 1.010 233 G CA 0.249 45.345 45.100 -0.006 0.000 0.736 233 G HN 0.364 nan 8.290 nan 0.000 0.513 234 I N 1.008 121.605 120.570 0.045 0.000 2.472 234 I HA 0.338 4.509 4.170 0.001 0.000 0.290 234 I C 0.942 177.082 176.117 0.038 0.000 1.016 234 I CA -0.870 60.463 61.300 0.054 0.000 1.348 234 I CB 1.003 39.068 38.000 0.109 0.000 1.417 234 I HN -0.038 nan 8.210 nan 0.000 0.521 235 M N 6.317 125.934 119.600 0.029 0.000 2.185 235 M HA 0.206 4.687 4.480 0.001 0.000 0.357 235 M C -0.546 175.780 176.300 0.044 0.000 1.260 235 M CA -0.673 54.637 55.300 0.016 0.000 1.124 235 M CB 0.703 33.305 32.600 0.003 0.000 1.600 235 M HN 0.289 nan 8.290 nan 0.000 0.467 236 L N 6.167 127.416 121.223 0.043 0.000 2.261 236 L HA 0.462 4.803 4.340 0.001 0.000 0.289 236 L C -0.844 176.065 176.870 0.065 0.000 1.059 236 L CA 0.237 55.117 54.840 0.068 0.000 0.816 236 L CB 0.016 42.112 42.059 0.061 0.000 1.191 236 L HN 0.557 nan 8.230 nan 0.000 0.431 237 I N 5.676 126.293 120.570 0.078 0.000 2.312 237 I HA 0.448 4.618 4.170 0.001 0.000 0.290 237 I C 0.216 176.390 176.117 0.094 0.000 1.008 237 I CA -0.570 60.768 61.300 0.064 0.000 1.226 237 I CB 1.484 39.506 38.000 0.037 0.000 1.371 237 I HN 0.761 nan 8.210 nan 0.000 0.468 238 A N 4.974 127.848 122.820 0.091 0.000 2.252 238 A HA 0.268 4.588 4.320 0.001 0.000 0.309 238 A C -0.366 177.298 177.584 0.133 0.000 1.285 238 A CA -0.441 51.668 52.037 0.119 0.000 0.900 238 A CB 0.256 19.317 19.000 0.102 0.000 1.157 238 A HN 0.669 nan 8.150 nan 0.000 0.536 239 D N 2.711 123.217 120.400 0.177 0.000 2.411 239 D HA 0.143 4.784 4.640 0.001 0.000 0.225 239 D C 0.244 176.662 176.300 0.196 0.000 1.156 239 D CA 0.085 54.203 54.000 0.197 0.000 0.874 239 D CB 0.558 41.547 40.800 0.315 0.000 1.034 239 D HN 0.576 nan 8.370 nan 0.000 0.502 240 E N 2.876 123.205 120.200 0.216 0.000 2.496 240 E HA 0.049 4.399 4.350 0.001 0.000 0.202 240 E C 1.551 178.288 176.600 0.229 0.000 1.021 240 E CA -0.149 56.401 56.400 0.249 0.000 1.015 240 E CB 0.998 30.960 29.700 0.436 0.000 1.102 240 E HN 0.320 nan 8.360 nan 0.000 0.452 241 V N 0.979 121.002 119.914 0.182 0.000 2.332 241 V HA -0.309 3.811 4.120 0.001 0.000 0.248 241 V C 2.364 178.518 176.094 0.100 0.000 1.055 241 V CA 2.209 64.599 62.300 0.150 0.000 1.038 241 V CB -0.184 31.712 31.823 0.122 0.000 0.651 241 V HN 0.337 nan 8.190 nan 0.000 0.450 242 Q N -0.654 119.187 119.800 0.067 0.000 2.390 242 Q HA -0.067 4.274 4.340 0.001 0.000 0.216 242 Q C 2.281 178.252 176.000 -0.048 0.000 0.916 242 Q CA 1.014 56.824 55.803 0.012 0.000 0.911 242 Q CB 0.150 28.890 28.738 0.004 0.000 1.035 242 Q HN 0.732 nan 8.270 nan 0.000 0.541 243 S N -0.682 114.992 115.700 -0.044 0.000 2.461 243 S HA 0.111 4.582 4.470 0.001 0.000 0.228 243 S C 1.123 175.660 174.600 -0.104 0.000 1.005 243 S CA 0.208 58.352 58.200 -0.094 0.000 0.942 243 S CB -0.101 63.069 63.200 -0.050 0.000 0.776 243 S HN 0.376 nan 8.310 nan 0.000 0.514 244 G N 0.295 109.052 108.800 -0.072 0.000 2.516 244 G HA2 0.461 4.421 3.960 0.001 0.000 0.276 244 G HA3 0.461 4.421 3.960 0.001 0.000 0.276 244 G C 0.616 175.261 174.900 -0.424 0.000 1.390 244 G CA -0.424 44.495 45.100 -0.301 0.000 1.050 244 G HN 1.340 nan 8.290 nan 0.000 0.519 245 A N -2.404 119.968 122.820 -0.747 0.000 2.704 245 A HA 0.242 4.562 4.320 0.001 0.000 0.299 245 A C 2.070 179.324 177.584 -0.550 0.000 1.507 245 A CA 1.889 53.548 52.037 -0.629 0.000 0.776 245 A CB -1.500 17.333 19.000 -0.278 0.000 1.027 245 A HN 2.985 nan 8.150 nan 0.000 0.475 246 G N -1.719 106.738 108.800 -0.572 0.000 2.179 246 G HA2 -0.360 3.600 3.960 0.001 0.000 0.260 246 G HA3 -0.360 3.600 3.960 0.001 0.000 0.260 246 G C 0.829 175.693 174.900 -0.060 0.000 0.977 246 G CA 1.261 46.193 45.100 -0.281 0.000 0.641 246 G HN 1.457 nan 8.290 nan 0.000 0.533 247 R N 1.017 121.458 120.500 -0.098 0.000 2.105 247 R HA -0.043 4.297 4.340 0.001 0.000 0.239 247 R C 2.777 179.028 176.300 -0.082 0.000 1.135 247 R CA 2.628 58.685 56.100 -0.072 0.000 0.967 247 R CB -0.650 29.582 30.300 -0.113 0.000 0.861 247 R HN 0.721 nan 8.270 nan 0.000 0.442 248 T N -3.993 110.501 114.554 -0.100 0.000 3.188 248 T HA 0.292 4.642 4.350 0.001 0.000 0.250 248 T C 1.183 175.855 174.700 -0.046 0.000 1.077 248 T CA 0.343 62.396 62.100 -0.078 0.000 0.967 248 T CB 0.454 69.277 68.868 -0.076 0.000 1.006 248 T HN 0.379 nan 8.240 nan 0.000 0.552 249 G N 1.032 109.811 108.800 -0.034 0.000 2.213 249 G HA2 -0.199 3.762 3.960 0.001 0.000 0.236 249 G HA3 -0.199 3.762 3.960 0.001 0.000 0.236 249 G C 0.250 175.138 174.900 -0.020 0.000 0.991 249 G CA 0.219 45.311 45.100 -0.012 0.000 0.629 249 G HN 1.238 nan 8.290 nan 0.000 0.517 250 T N -2.213 112.310 114.554 -0.052 0.000 2.916 250 T HA 0.689 5.039 4.350 0.001 0.000 0.292 250 T C 1.080 175.682 174.700 -0.162 0.000 1.064 250 T CA -0.047 62.013 62.100 -0.066 0.000 1.011 250 T CB 2.063 70.912 68.868 -0.031 0.000 1.152 250 T HN 0.709 nan 8.240 nan 0.000 0.510 251 L N -0.163 120.928 121.223 -0.219 0.000 2.017 251 L HA 0.330 4.670 4.340 0.001 0.000 0.208 251 L C -0.164 176.260 176.870 -0.745 0.000 1.073 251 L CA 1.659 56.208 54.840 -0.487 0.000 0.745 251 L CB -0.548 41.265 42.059 -0.411 0.000 0.894 251 L HN 0.701 nan 8.230 nan 0.000 0.432 252 F N -2.250 117.629 119.950 -0.119 0.000 2.520 252 F HA 0.485 5.012 4.527 0.001 0.000 0.322 252 F C 1.107 176.878 175.800 -0.049 0.000 1.103 252 F CA -0.284 57.670 58.000 -0.077 0.000 0.926 252 F CB 1.340 40.303 39.000 -0.062 0.000 1.154 252 F HN -0.140 nan 8.300 nan 0.000 0.453 253 A N 2.934 125.819 122.820 0.107 0.000 1.972 253 A HA -0.129 4.192 4.320 0.001 0.000 0.219 253 A C 2.104 179.741 177.584 0.088 0.000 1.169 253 A CA 1.346 53.421 52.037 0.063 0.000 0.635 253 A CB -0.423 18.604 19.000 0.044 0.000 0.810 253 A HN 0.731 nan 8.150 nan 0.000 0.446 254 M N -0.039 119.638 119.600 0.129 0.000 2.346 254 M HA -0.150 4.331 4.480 0.001 0.000 0.263 254 M C 1.658 177.997 176.300 0.065 0.000 1.064 254 M CA 1.174 56.528 55.300 0.091 0.000 1.083 254 M CB -1.379 31.271 32.600 0.084 0.000 1.399 254 M HN 0.551 nan 8.290 nan 0.000 0.435 255 E N -0.117 120.127 120.200 0.074 0.000 2.209 255 E HA -0.214 4.136 4.350 0.001 0.000 0.196 255 E C 1.645 178.262 176.600 0.028 0.000 0.993 255 E CA 0.898 57.323 56.400 0.042 0.000 0.819 255 E CB -0.132 29.594 29.700 0.043 0.000 0.745 255 E HN 0.657 nan 8.360 nan 0.000 0.477 256 Q N -0.664 119.156 119.800 0.033 0.000 2.360 256 Q HA 0.098 4.438 4.340 0.001 0.000 0.202 256 Q C 1.436 177.454 176.000 0.031 0.000 0.915 256 Q CA 0.163 55.982 55.803 0.026 0.000 0.943 256 Q CB 0.420 29.172 28.738 0.023 0.000 1.064 256 Q HN 0.231 nan 8.270 nan 0.000 0.511 257 M N -1.432 118.190 119.600 0.036 0.000 2.509 257 M HA 0.181 4.661 4.480 0.001 0.000 0.250 257 M C 1.185 177.500 176.300 0.025 0.000 1.132 257 M CA 0.793 56.114 55.300 0.037 0.000 1.080 257 M CB 0.106 32.734 32.600 0.045 0.000 1.408 257 M HN 0.351 nan 8.290 nan 0.000 0.484 258 G N 1.451 110.263 108.800 0.020 0.000 2.184 258 G HA2 -0.207 3.754 3.960 0.001 0.000 0.264 258 G HA3 -0.207 3.754 3.960 0.001 0.000 0.264 258 G C 0.185 175.093 174.900 0.013 0.000 0.975 258 G CA 0.418 45.526 45.100 0.013 0.000 0.642 258 G HN 0.533 nan 8.290 nan 0.000 0.536 259 V N -3.592 116.332 119.914 0.018 0.000 3.114 259 V HA 0.988 5.108 4.120 0.001 0.000 0.308 259 V C -0.016 176.099 176.094 0.035 0.000 1.168 259 V CA -0.770 61.545 62.300 0.025 0.000 1.015 259 V CB 1.672 33.507 31.823 0.020 0.000 1.050 259 V HN 1.788 nan 8.190 nan 0.000 0.433 260 A N 2.844 125.701 122.820 0.061 0.000 2.330 260 A HA 1.001 5.322 4.320 0.001 0.000 0.327 260 A C -2.493 175.173 177.584 0.137 0.000 1.155 260 A CA -1.790 50.298 52.037 0.084 0.000 0.803 260 A CB 1.259 20.300 19.000 0.069 0.000 1.208 260 A HN 0.824 nan 8.150 nan 0.000 0.477 261 P HA 0.273 nan 4.420 nan 0.000 0.278 261 P C -0.505 176.883 177.300 0.147 0.000 1.266 261 P CA -0.254 62.908 63.100 0.104 0.000 0.807 261 P CB 1.152 32.896 31.700 0.074 0.000 1.094 262 D N -0.504 119.937 120.400 0.068 0.000 2.213 262 D HA 0.105 4.745 4.640 0.001 0.000 0.205 262 D C 0.540 176.858 176.300 0.031 0.000 0.961 262 D CA 1.214 55.216 54.000 0.003 0.000 0.853 262 D CB 0.316 41.085 40.800 -0.053 0.000 0.967 262 D HN 0.253 nan 8.370 nan 0.000 0.496 263 L N -0.268 120.978 121.223 0.038 0.000 2.422 263 L HA 0.357 4.697 4.340 0.001 0.000 0.264 263 L C -0.694 176.192 176.870 0.027 0.000 0.984 263 L CA -0.391 54.466 54.840 0.028 0.000 0.819 263 L CB 2.836 44.901 42.059 0.010 0.000 1.330 263 L HN -0.348 nan 8.230 nan 0.000 0.410 264 T N 0.212 114.773 114.554 0.013 0.000 2.881 264 T HA 0.514 4.864 4.350 0.001 0.000 0.290 264 T C -0.374 174.354 174.700 0.047 0.000 1.000 264 T CA -0.612 61.492 62.100 0.006 0.000 0.978 264 T CB 1.727 70.515 68.868 -0.133 0.000 0.997 264 T HN 0.666 nan 8.240 nan 0.000 0.443 265 T N 1.118 115.712 114.554 0.066 0.000 2.902 265 T HA 0.850 5.201 4.350 0.001 0.000 0.283 265 T C -0.555 174.236 174.700 0.152 0.000 1.009 265 T CA -0.809 61.290 62.100 -0.001 0.000 1.051 265 T CB 0.609 69.473 68.868 -0.007 0.000 0.999 265 T HN 0.521 nan 8.240 nan 0.000 0.474 266 F N -0.650 119.355 119.950 0.093 0.000 2.645 266 F HA 0.973 5.500 4.527 0.001 0.000 0.310 266 F C -0.328 175.527 175.800 0.092 0.000 1.102 266 F CA -1.085 57.006 58.000 0.152 0.000 0.952 266 F CB 1.081 40.236 39.000 0.259 0.000 1.326 266 F HN 1.006 nan 8.300 nan 0.000 0.456 267 A N 0.791 123.788 122.820 0.296 0.000 5.993 267 A HA 0.563 4.883 4.320 0.001 0.000 0.146 267 A C 0.209 177.886 177.584 0.156 0.000 0.931 267 A CA -0.165 51.976 52.037 0.174 0.000 1.254 267 A CB -0.503 18.534 19.000 0.061 0.000 2.393 267 A HN 0.909 nan 8.150 nan 0.000 1.132 268 K N -1.083 119.374 120.400 0.096 0.000 1.736 268 K HA -0.288 4.033 4.320 0.001 0.000 0.128 268 K C 1.459 178.099 176.600 0.066 0.000 0.962 268 K CA 2.063 58.389 56.287 0.065 0.000 0.319 268 K CB -1.581 30.948 32.500 0.049 0.000 0.678 268 K HN 0.538 nan 8.250 nan 0.000 0.853 269 S N 0.554 116.284 115.700 0.049 0.000 2.547 269 S HA -0.069 4.401 4.470 0.001 0.000 0.235 269 S C 1.595 176.235 174.600 0.067 0.000 0.980 269 S CA 0.828 59.060 58.200 0.053 0.000 0.941 269 S CB -0.198 63.030 63.200 0.048 0.000 0.763 269 S HN 0.332 nan 8.310 nan 0.000 0.532 270 I N 1.668 122.282 120.570 0.072 0.000 2.335 270 I HA -0.139 4.031 4.170 0.001 0.000 0.251 270 I C 1.755 177.926 176.117 0.089 0.000 1.129 270 I CA 1.123 62.458 61.300 0.057 0.000 1.402 270 I CB -0.248 37.853 38.000 0.169 0.000 1.069 270 I HN 0.233 nan 8.210 nan 0.000 0.424 271 A N -0.847 122.054 122.820 0.135 0.000 2.538 271 A HA 0.547 4.868 4.320 0.001 0.000 0.269 271 A C 1.579 179.315 177.584 0.253 0.000 1.231 271 A CA 0.277 52.423 52.037 0.181 0.000 0.948 271 A CB -0.708 18.422 19.000 0.216 0.000 1.110 271 A HN 0.666 nan 8.150 nan 0.000 0.529 272 G N -0.888 108.014 108.800 0.169 0.000 2.321 272 G HA2 0.133 4.094 3.960 0.001 0.000 0.287 272 G HA3 0.133 4.094 3.960 0.001 0.000 0.287 272 G C 1.309 176.275 174.900 0.110 0.000 1.018 272 G CA 1.011 46.199 45.100 0.146 0.000 0.855 272 G HN 2.140 nan 8.290 nan 0.000 0.507 273 G N -2.854 105.953 108.800 0.012 0.000 2.151 273 G HA2 0.081 4.041 3.960 0.001 0.000 0.140 273 G HA3 0.081 4.041 3.960 0.001 0.000 0.140 273 G C -0.030 174.472 174.900 -0.664 0.000 1.020 273 G CA -0.011 44.926 45.100 -0.270 0.000 0.688 273 G HN 1.088 nan 8.290 nan 0.000 0.500 274 F N 0.096 120.061 119.950 0.026 0.000 2.563 274 F HA 0.605 5.132 4.527 0.001 0.000 0.316 274 F C -2.293 173.522 175.800 0.024 0.000 1.076 274 F CA -2.663 55.351 58.000 0.023 0.000 0.921 274 F CB 2.121 41.138 39.000 0.028 0.000 1.209 274 F HN -0.194 nan 8.300 nan 0.000 0.462 275 P HA 0.273 nan 4.420 nan 0.000 0.268 275 P C -1.206 176.160 177.300 0.109 0.000 1.282 275 P CA 0.217 63.369 63.100 0.086 0.000 0.880 275 P CB 0.436 32.156 31.700 0.034 0.000 0.971 276 L N 3.089 124.377 121.223 0.107 0.000 2.505 276 L HA 0.836 5.176 4.340 0.001 0.000 0.259 276 L C -1.477 175.438 176.870 0.075 0.000 0.952 276 L CA -0.684 54.215 54.840 0.099 0.000 0.840 276 L CB 2.011 44.148 42.059 0.130 0.000 1.358 276 L HN 0.375 nan 8.230 nan 0.000 0.409 277 A N 1.874 124.693 122.820 -0.002 0.000 2.583 277 A HA 1.044 5.365 4.320 0.001 0.000 0.289 277 A C -0.685 176.643 177.584 -0.427 0.000 1.151 277 A CA -0.068 51.881 52.037 -0.147 0.000 0.695 277 A CB 1.512 20.439 19.000 -0.122 0.000 1.290 277 A HN 1.464 nan 8.150 nan 0.000 0.419 278 G N -1.774 106.399 108.800 -1.045 0.000 2.550 278 G HA2 0.625 4.585 3.960 0.001 0.000 0.293 278 G HA3 0.625 4.585 3.960 0.001 0.000 0.293 278 G C -2.075 172.164 174.900 -1.102 0.000 1.402 278 G CA -0.087 44.326 45.100 -1.145 0.000 0.784 278 G HN 1.422 nan 8.290 nan 0.000 0.482 279 V N 0.183 119.807 119.914 -0.484 0.000 2.623 279 V HA 0.712 4.833 4.120 0.001 0.000 0.304 279 V C -0.436 175.681 176.094 0.038 0.000 1.054 279 V CA -0.582 61.608 62.300 -0.184 0.000 0.882 279 V CB 1.883 33.640 31.823 -0.110 0.000 1.002 279 V HN 0.851 nan 8.190 nan 0.000 0.424 280 T N 3.376 118.006 114.554 0.127 0.000 2.812 280 T HA 0.844 5.195 4.350 0.001 0.000 0.282 280 T C 0.164 174.898 174.700 0.056 0.000 0.990 280 T CA -0.261 61.905 62.100 0.111 0.000 0.960 280 T CB 1.735 70.655 68.868 0.086 0.000 0.948 280 T HN 1.129 nan 8.240 nan 0.000 0.438 281 G N 1.371 110.211 108.800 0.066 0.000 2.600 281 G HA2 0.529 4.489 3.960 0.001 0.000 0.293 281 G HA3 0.529 4.489 3.960 0.001 0.000 0.293 281 G C -1.227 173.739 174.900 0.110 0.000 1.408 281 G CA -1.101 44.051 45.100 0.087 0.000 0.782 281 G HN 0.651 nan 8.290 nan 0.000 0.482 282 R N 0.191 120.724 120.500 0.056 0.000 2.504 282 R HA 0.101 4.441 4.340 0.001 0.000 0.302 282 R C 1.775 178.064 176.300 -0.019 0.000 0.893 282 R CA 0.588 56.635 56.100 -0.088 0.000 1.138 282 R CB 0.546 30.623 30.300 -0.372 0.000 0.880 282 R HN 0.682 nan 8.270 nan 0.000 0.415 283 A N 4.531 127.375 122.820 0.041 0.000 1.903 283 A HA -0.253 4.067 4.320 0.001 0.000 0.219 283 A C 1.883 179.464 177.584 -0.006 0.000 1.191 283 A CA 1.954 54.008 52.037 0.029 0.000 0.638 283 A CB -0.333 18.695 19.000 0.048 0.000 0.823 283 A HN 0.890 nan 8.150 nan 0.000 0.451 284 E N 0.151 120.331 120.200 -0.033 0.000 2.208 284 E HA -0.080 4.270 4.350 0.001 0.000 0.193 284 E C 1.869 178.442 176.600 -0.045 0.000 0.988 284 E CA 1.439 57.816 56.400 -0.038 0.000 0.828 284 E CB -0.880 28.791 29.700 -0.049 0.000 0.763 284 E HN 0.362 nan 8.360 nan 0.000 0.478 285 V N 1.565 121.441 119.914 -0.063 0.000 2.323 285 V HA -0.201 3.920 4.120 0.001 0.000 0.244 285 V C 2.639 178.714 176.094 -0.033 0.000 1.041 285 V CA 1.677 63.943 62.300 -0.057 0.000 1.025 285 V CB -0.448 31.329 31.823 -0.078 0.000 0.656 285 V HN 0.197 nan 8.190 nan 0.000 0.451 286 M N -0.205 119.382 119.600 -0.021 0.000 2.108 286 M HA -0.173 4.307 4.480 0.001 0.000 0.261 286 M C 1.667 177.965 176.300 -0.004 0.000 1.066 286 M CA 1.589 56.886 55.300 -0.006 0.000 1.107 286 M CB -1.239 31.367 32.600 0.011 0.000 1.356 286 M HN 0.298 nan 8.290 nan 0.000 0.406 287 D N 0.286 120.683 120.400 -0.005 0.000 2.363 287 D HA 0.127 4.768 4.640 0.001 0.000 0.226 287 D C 1.741 178.035 176.300 -0.010 0.000 1.020 287 D CA 0.415 54.413 54.000 -0.003 0.000 0.892 287 D CB 0.044 40.844 40.800 -0.001 0.000 0.900 287 D HN 0.273 nan 8.370 nan 0.000 0.531 288 A N -0.119 122.691 122.820 -0.016 0.000 2.015 288 A HA -0.050 4.271 4.320 0.001 0.000 0.219 288 A C 1.258 178.832 177.584 -0.016 0.000 1.163 288 A CA 0.425 52.450 52.037 -0.019 0.000 0.646 288 A CB 0.025 19.010 19.000 -0.025 0.000 0.806 288 A HN 0.084 nan 8.150 nan 0.000 0.448 289 V N 0.711 120.616 119.914 -0.014 0.000 2.530 289 V HA 0.450 4.571 4.120 0.001 0.000 0.282 289 V C 0.868 176.958 176.094 -0.008 0.000 1.048 289 V CA -0.443 61.849 62.300 -0.013 0.000 0.997 289 V CB 0.577 32.393 31.823 -0.012 0.000 0.987 289 V HN 0.510 nan 8.190 nan 0.000 0.477 290 A N 7.211 130.025 122.820 -0.009 0.000 2.366 290 A HA 0.573 4.893 4.320 0.001 0.000 0.249 290 A C -2.186 175.396 177.584 -0.003 0.000 1.084 290 A CA -1.278 50.756 52.037 -0.006 0.000 0.794 290 A CB -0.385 18.609 19.000 -0.009 0.000 1.034 290 A HN 0.745 nan 8.150 nan 0.000 0.491 291 P HA 0.243 nan 4.420 nan 0.000 0.261 291 P C 0.983 178.283 177.300 -0.001 0.000 1.173 291 P CA 2.009 65.109 63.100 0.000 0.000 0.760 291 P CB 0.492 32.190 31.700 -0.004 0.000 0.783 292 G N 2.570 111.372 108.800 0.004 0.000 2.232 292 G HA2 -0.222 3.739 3.960 0.001 0.000 0.226 292 G HA3 -0.222 3.739 3.960 0.001 0.000 0.226 292 G C 1.184 176.086 174.900 0.003 0.000 0.996 292 G CA 0.095 45.197 45.100 0.003 0.000 0.626 292 G HN 0.762 nan 8.290 nan 0.000 0.509 293 G N -0.074 108.727 108.800 0.001 0.000 2.744 293 G HA2 0.472 4.433 3.960 0.001 0.000 0.211 293 G HA3 0.472 4.433 3.960 0.001 0.000 0.211 293 G C 0.565 175.465 174.900 0.000 0.000 1.143 293 G CA 0.853 45.951 45.100 -0.003 0.000 0.788 293 G HN 0.625 nan 8.290 nan 0.000 0.534 294 L N -1.375 119.856 121.223 0.013 0.000 2.371 294 L HA 0.805 5.146 4.340 0.001 0.000 0.262 294 L C 0.438 177.334 176.870 0.043 0.000 1.006 294 L CA -0.428 54.425 54.840 0.023 0.000 0.818 294 L CB 2.358 44.433 42.059 0.027 0.000 1.354 294 L HN 0.233 nan 8.230 nan 0.000 0.415 295 G N 0.265 109.098 108.800 0.056 0.000 2.403 295 G HA2 0.494 4.454 3.960 0.001 0.000 0.223 295 G HA3 0.494 4.454 3.960 0.001 0.000 0.223 295 G C -0.808 174.144 174.900 0.086 0.000 1.287 295 G CA 0.172 45.323 45.100 0.085 0.000 0.982 295 G HN 1.222 nan 8.290 nan 0.000 0.471 296 G N -2.476 106.379 108.800 0.091 0.000 2.307 296 G HA2 0.517 4.477 3.960 0.001 0.000 0.348 296 G HA3 0.517 4.477 3.960 0.001 0.000 0.348 296 G C 0.445 175.409 174.900 0.107 0.000 1.603 296 G CA 0.629 45.777 45.100 0.081 0.000 0.961 296 G HN 1.363 nan 8.290 nan 0.000 0.686 297 T N 0.821 115.393 114.554 0.030 0.000 2.622 297 T HA -0.148 4.202 4.350 0.001 0.000 0.266 297 T C 1.899 176.740 174.700 0.235 0.000 1.047 297 T CA 2.553 64.669 62.100 0.027 0.000 1.159 297 T CB -0.269 68.439 68.868 -0.266 0.000 0.863 297 T HN 0.496 nan 8.240 nan 0.000 0.422 298 Y N 1.504 121.945 120.300 0.235 0.000 2.544 298 Y HA 0.524 5.074 4.550 0.001 0.000 0.286 298 Y C 1.592 177.654 175.900 0.269 0.000 1.141 298 Y CA -1.079 57.182 58.100 0.269 0.000 1.299 298 Y CB -1.128 37.427 38.460 0.158 0.000 1.030 298 Y HN 0.154 nan 8.280 nan 0.000 0.543 299 A N 0.928 123.971 122.820 0.372 0.000 2.608 299 A HA 0.255 4.575 4.320 0.001 0.000 0.246 299 A C 1.617 179.421 177.584 0.367 0.000 0.998 299 A CA 1.027 53.243 52.037 0.299 0.000 0.796 299 A CB -0.983 18.171 19.000 0.258 0.000 0.895 299 A HN 1.038 nan 8.150 nan 0.000 0.508 300 G N 2.275 111.189 108.800 0.190 0.000 2.338 300 G HA2 -0.291 3.670 3.960 0.001 0.000 0.296 300 G HA3 -0.291 3.670 3.960 0.001 0.000 0.296 300 G C 0.067 175.193 174.900 0.377 0.000 1.040 300 G CA 0.580 45.745 45.100 0.109 0.000 1.004 300 G HN 1.587 nan 8.290 nan 0.000 0.509 301 N N 0.371 119.243 118.700 0.286 0.000 2.357 301 N HA 0.226 4.966 4.740 0.001 0.000 0.257 301 N C -0.134 175.474 175.510 0.162 0.000 1.250 301 N CA -0.493 52.705 53.050 0.247 0.000 0.862 301 N CB 0.738 39.326 38.487 0.168 0.000 1.066 301 N HN 0.101 nan 8.380 nan 0.000 0.468 302 P HA -0.216 nan 4.420 nan 0.000 0.215 302 P C 1.116 178.402 177.300 -0.024 0.000 1.157 302 P CA 1.154 64.197 63.100 -0.096 0.000 0.874 302 P CB 0.101 31.583 31.700 -0.362 0.000 0.790 303 I N -0.775 119.772 120.570 -0.038 0.000 2.252 303 I HA -0.170 4.000 4.170 0.001 0.000 0.245 303 I C 2.209 178.250 176.117 -0.127 0.000 1.102 303 I CA 1.649 62.894 61.300 -0.091 0.000 1.385 303 I CB -1.946 36.007 38.000 -0.078 0.000 1.064 303 I HN -0.086 nan 8.210 nan 0.000 0.414 304 A N 0.089 122.904 122.820 -0.009 0.000 1.930 304 A HA -0.174 4.147 4.320 0.001 0.000 0.217 304 A C 2.595 180.199 177.584 0.034 0.000 1.175 304 A CA 1.481 53.548 52.037 0.050 0.000 0.627 304 A CB -1.043 18.044 19.000 0.146 0.000 0.815 304 A HN 0.483 nan 8.150 nan 0.000 0.443 305 C N -0.720 118.611 119.300 0.052 0.000 2.413 305 C HA -0.105 4.355 4.460 0.001 0.000 0.276 305 C C 2.886 177.890 174.990 0.023 0.000 1.236 305 C CA 1.348 60.399 59.018 0.055 0.000 1.735 305 C CB -1.339 26.477 27.740 0.127 0.000 2.031 305 C HN 0.672 nan 8.230 nan 0.000 0.474 306 V N 0.748 120.661 119.914 -0.001 0.000 2.490 306 V HA -0.061 4.059 4.120 0.001 0.000 0.250 306 V C 2.435 178.491 176.094 -0.064 0.000 1.061 306 V CA 2.151 64.436 62.300 -0.026 0.000 1.064 306 V CB -1.474 30.325 31.823 -0.039 0.000 0.670 306 V HN 0.431 nan 8.190 nan 0.000 0.461 307 A N 0.879 123.623 122.820 -0.126 0.000 1.902 307 A HA 0.061 4.381 4.320 0.001 0.000 0.217 307 A C 2.524 180.101 177.584 -0.011 0.000 1.181 307 A CA 2.453 54.410 52.037 -0.135 0.000 0.623 307 A CB -1.130 17.708 19.000 -0.270 0.000 0.818 307 A HN 0.985 nan 8.150 nan 0.000 0.443 308 A N -0.335 122.495 122.820 0.017 0.000 1.898 308 A HA -0.009 4.311 4.320 0.001 0.000 0.216 308 A C 2.151 179.735 177.584 0.001 0.000 1.181 308 A CA 1.440 53.494 52.037 0.029 0.000 0.620 308 A CB -0.605 18.417 19.000 0.037 0.000 0.819 308 A HN 0.465 nan 8.150 nan 0.000 0.442 309 L N -0.976 120.245 121.223 -0.004 0.000 2.083 309 L HA -0.194 4.147 4.340 0.001 0.000 0.209 309 L C 2.619 179.486 176.870 -0.005 0.000 1.083 309 L CA 1.724 56.560 54.840 -0.007 0.000 0.752 309 L CB -0.359 41.702 42.059 0.003 0.000 0.899 309 L HN 0.417 nan 8.230 nan 0.000 0.433 310 E N -0.168 120.027 120.200 -0.008 0.000 2.107 310 E HA -0.131 4.219 4.350 0.001 0.000 0.191 310 E C 2.150 178.739 176.600 -0.020 0.000 0.982 310 E CA 0.779 57.171 56.400 -0.014 0.000 0.809 310 E CB -0.042 29.647 29.700 -0.018 0.000 0.756 310 E HN 0.146 nan 8.360 nan 0.000 0.459 311 V N 0.658 120.574 119.914 0.004 0.000 2.332 311 V HA -0.267 3.854 4.120 0.001 0.000 0.248 311 V C 2.309 178.488 176.094 0.142 0.000 1.055 311 V CA 1.704 64.034 62.300 0.050 0.000 1.038 311 V CB -0.426 31.459 31.823 0.103 0.000 0.651 311 V HN 0.321 nan 8.190 nan 0.000 0.450 312 L N -0.817 120.444 121.223 0.064 0.000 2.141 312 L HA -0.166 4.174 4.340 0.001 0.000 0.209 312 L C 2.503 179.415 176.870 0.070 0.000 1.094 312 L CA 1.514 56.380 54.840 0.044 0.000 0.763 312 L CB -0.545 41.487 42.059 -0.045 0.000 0.908 312 L HN 0.272 nan 8.230 nan 0.000 0.437 313 K N -0.449 119.970 120.400 0.032 0.000 2.097 313 K HA -0.097 4.224 4.320 0.001 0.000 0.205 313 K C 2.068 178.676 176.600 0.014 0.000 1.050 313 K CA 0.946 57.244 56.287 0.020 0.000 0.938 313 K CB -0.141 32.362 32.500 0.004 0.000 0.718 313 K HN 0.057 nan 8.250 nan 0.000 0.442 314 V N 0.885 120.782 119.914 -0.029 0.000 2.343 314 V HA -0.230 3.891 4.120 0.001 0.000 0.247 314 V C 1.896 177.938 176.094 -0.088 0.000 1.051 314 V CA 1.656 63.881 62.300 -0.125 0.000 1.036 314 V CB -0.503 31.088 31.823 -0.387 0.000 0.654 314 V HN 0.175 nan 8.190 nan 0.000 0.451 315 F N 0.652 120.538 119.950 -0.107 0.000 2.120 315 F HA -0.240 4.287 4.527 0.001 0.000 0.300 315 F C 2.481 178.246 175.800 -0.058 0.000 1.095 315 F CA 2.271 60.221 58.000 -0.084 0.000 1.249 315 F CB -0.263 38.681 39.000 -0.093 0.000 0.995 315 F HN 0.208 nan 8.300 nan 0.000 0.480 316 E N 0.140 120.421 120.200 0.136 0.000 2.028 316 E HA -0.203 4.148 4.350 0.001 0.000 0.190 316 E C 2.075 178.693 176.600 0.030 0.000 0.984 316 E CA 1.567 58.008 56.400 0.068 0.000 0.800 316 E CB -0.285 29.443 29.700 0.046 0.000 0.758 316 E HN 0.447 nan 8.360 nan 0.000 0.448 317 Q N -0.049 119.761 119.800 0.016 0.000 2.084 317 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 317 Q C 1.368 177.368 176.000 -0.001 0.000 0.978 317 Q CA 1.539 57.347 55.803 0.008 0.000 0.844 317 Q CB 0.000 28.744 28.738 0.010 0.000 0.898 317 Q HN 0.366 nan 8.270 nan 0.000 0.426 318 E N 0.579 120.766 120.200 -0.022 0.000 2.419 318 E HA 0.055 4.406 4.350 0.001 0.000 0.190 318 E C -0.594 175.978 176.600 -0.048 0.000 1.040 318 E CA -0.350 56.029 56.400 -0.034 0.000 0.900 318 E CB -0.164 29.509 29.700 -0.045 0.000 1.054 318 E HN 0.304 nan 8.360 nan 0.000 0.462 319 N N 1.468 120.154 118.700 -0.023 0.000 2.698 319 N HA -0.215 4.525 4.740 0.001 0.000 0.258 319 N C 0.622 176.113 175.510 -0.031 0.000 0.978 319 N CA -0.388 52.658 53.050 -0.006 0.000 0.777 319 N CB -0.433 38.053 38.487 -0.001 0.000 0.907 319 N HN 0.312 nan 8.380 nan 0.000 0.543 320 L N -0.058 121.111 121.223 -0.090 0.000 2.275 320 L HA -0.153 4.188 4.340 0.001 0.000 0.215 320 L C 2.206 179.083 176.870 0.011 0.000 1.119 320 L CA 0.761 55.492 54.840 -0.182 0.000 0.790 320 L CB -0.223 41.400 42.059 -0.726 0.000 0.919 320 L HN 0.469 nan 8.230 nan 0.000 0.443 321 L N -0.609 120.698 121.223 0.141 0.000 2.056 321 L HA -0.205 4.135 4.340 0.001 0.000 0.207 321 L C 2.674 179.571 176.870 0.046 0.000 1.078 321 L CA 0.946 55.860 54.840 0.123 0.000 0.749 321 L CB -0.435 41.682 42.059 0.097 0.000 0.901 321 L HN 0.266 nan 8.230 nan 0.000 0.433 322 Q N 0.922 120.738 119.800 0.028 0.000 2.084 322 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 322 Q C 2.066 178.066 176.000 -0.000 0.000 0.978 322 Q CA 1.721 57.530 55.803 0.010 0.000 0.844 322 Q CB -0.032 28.710 28.738 0.007 0.000 0.898 322 Q HN 0.282 nan 8.270 nan 0.000 0.426 323 K N -0.368 120.025 120.400 -0.012 0.000 2.097 323 K HA -0.090 4.231 4.320 0.001 0.000 0.206 323 K C 2.035 178.620 176.600 -0.024 0.000 1.049 323 K CA 1.098 57.370 56.287 -0.026 0.000 0.933 323 K CB -0.290 32.179 32.500 -0.051 0.000 0.717 323 K HN 0.300 nan 8.250 nan 0.000 0.442 324 A N 1.777 124.588 122.820 -0.014 0.000 1.908 324 A HA -0.237 4.083 4.320 0.001 0.000 0.218 324 A C 1.730 179.308 177.584 -0.010 0.000 1.181 324 A CA 1.984 54.015 52.037 -0.010 0.000 0.627 324 A CB -0.717 18.295 19.000 0.020 0.000 0.818 324 A HN 0.369 nan 8.150 nan 0.000 0.445 325 N N -0.101 118.598 118.700 -0.003 0.000 2.142 325 N HA -0.113 4.628 4.740 0.001 0.000 0.186 325 N C 1.124 176.632 175.510 -0.003 0.000 1.023 325 N CA 1.258 54.306 53.050 -0.002 0.000 0.852 325 N CB -0.176 38.312 38.487 0.002 0.000 0.998 325 N HN 0.405 nan 8.380 nan 0.000 0.424 326 D N 0.760 121.158 120.400 -0.005 0.000 2.117 326 D HA -0.123 4.517 4.640 0.001 0.000 0.197 326 D C 1.958 178.254 176.300 -0.007 0.000 0.987 326 D CA 0.570 54.568 54.000 -0.004 0.000 0.829 326 D CB -0.438 40.359 40.800 -0.005 0.000 0.961 326 D HN 0.128 nan 8.370 nan 0.000 0.460 327 L N 1.014 122.227 121.223 -0.016 0.000 2.012 327 L HA -0.022 4.319 4.340 0.001 0.000 0.210 327 L C 2.168 179.026 176.870 -0.020 0.000 1.073 327 L CA 2.236 57.061 54.840 -0.025 0.000 0.748 327 L CB -1.020 41.010 42.059 -0.048 0.000 0.891 327 L HN 0.062 nan 8.230 nan 0.000 0.431 328 G N -1.475 107.315 108.800 -0.016 0.000 2.422 328 G HA2 -0.339 3.621 3.960 0.001 0.000 0.218 328 G HA3 -0.339 3.621 3.960 0.001 0.000 0.218 328 G C 1.508 176.411 174.900 0.005 0.000 1.146 328 G CA 0.853 45.949 45.100 -0.006 0.000 0.769 328 G HN 0.483 nan 8.290 nan 0.000 0.547 329 Q N 0.577 120.380 119.800 0.005 0.000 2.046 329 Q HA 0.012 4.352 4.340 0.001 0.000 0.200 329 Q C 2.498 178.506 176.000 0.013 0.000 0.975 329 Q CA 1.630 57.439 55.803 0.010 0.000 0.836 329 Q CB -0.212 28.531 28.738 0.009 0.000 0.896 329 Q HN 0.476 nan 8.270 nan 0.000 0.428 330 K N -0.344 120.063 120.400 0.012 0.000 2.057 330 K HA -0.103 4.218 4.320 0.001 0.000 0.207 330 K C 2.105 178.721 176.600 0.027 0.000 1.049 330 K CA 1.330 57.628 56.287 0.019 0.000 0.931 330 K CB -0.193 32.318 32.500 0.018 0.000 0.714 330 K HN 0.218 nan 8.250 nan 0.000 0.440 331 L N 1.119 122.357 121.223 0.024 0.000 2.017 331 L HA -0.197 4.143 4.340 0.001 0.000 0.208 331 L C 2.322 179.214 176.870 0.037 0.000 1.073 331 L CA 1.406 56.269 54.840 0.038 0.000 0.745 331 L CB -0.306 41.765 42.059 0.021 0.000 0.894 331 L HN 0.134 nan 8.230 nan 0.000 0.432 332 K N -0.312 120.105 120.400 0.027 0.000 2.097 332 K HA -0.153 4.167 4.320 0.001 0.000 0.205 332 K C 1.697 178.310 176.600 0.021 0.000 1.050 332 K CA 1.248 57.550 56.287 0.025 0.000 0.938 332 K CB -0.157 32.358 32.500 0.024 0.000 0.718 332 K HN 0.260 nan 8.250 nan 0.000 0.442 333 D N 0.306 120.718 120.400 0.021 0.000 2.097 333 D HA -0.119 4.522 4.640 0.001 0.000 0.195 333 D C 1.964 178.275 176.300 0.019 0.000 0.989 333 D CA 1.387 55.398 54.000 0.018 0.000 0.827 333 D CB -0.443 40.367 40.800 0.017 0.000 0.966 333 D HN 0.340 nan 8.370 nan 0.000 0.456 334 G N 0.480 109.296 108.800 0.026 0.000 2.408 334 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 334 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 334 G C 1.804 176.717 174.900 0.022 0.000 1.150 334 G CA 0.234 45.353 45.100 0.030 0.000 0.776 334 G HN 0.246 nan 8.290 nan 0.000 0.542 335 L N -0.155 121.080 121.223 0.021 0.000 2.109 335 L HA 0.095 4.435 4.340 0.001 0.000 0.207 335 L C 2.806 179.659 176.870 -0.028 0.000 1.086 335 L CA 0.304 55.141 54.840 -0.004 0.000 0.760 335 L CB -0.300 41.763 42.059 0.006 0.000 0.910 335 L HN 0.153 nan 8.230 nan 0.000 0.437 336 L N -0.424 120.794 121.223 -0.009 0.000 2.083 336 L HA -0.187 4.154 4.340 0.001 0.000 0.209 336 L C 2.859 179.721 176.870 -0.013 0.000 1.083 336 L CA 1.034 55.868 54.840 -0.009 0.000 0.752 336 L CB -0.618 41.443 42.059 0.004 0.000 0.899 336 L HN 0.253 nan 8.230 nan 0.000 0.433 337 A N 0.359 123.176 122.820 -0.005 0.000 1.877 337 A HA -0.190 4.131 4.320 0.001 0.000 0.216 337 A C 2.168 179.748 177.584 -0.008 0.000 1.186 337 A CA 1.561 53.596 52.037 -0.003 0.000 0.620 337 A CB -0.641 18.364 19.000 0.007 0.000 0.822 337 A HN 0.358 nan 8.150 nan 0.000 0.443 338 I N -0.174 120.387 120.570 -0.014 0.000 2.315 338 I HA -0.244 3.926 4.170 0.001 0.000 0.248 338 I C 2.834 178.926 176.117 -0.040 0.000 1.117 338 I CA 0.923 62.215 61.300 -0.013 0.000 1.404 338 I CB -0.230 37.726 38.000 -0.073 0.000 1.071 338 I HN 0.342 nan 8.210 nan 0.000 0.419 339 A N 0.263 123.032 122.820 -0.084 0.000 2.070 339 A HA -0.199 4.121 4.320 0.001 0.000 0.220 339 A C 2.158 179.719 177.584 -0.038 0.000 1.159 339 A CA 1.374 53.363 52.037 -0.079 0.000 0.656 339 A CB -0.516 18.448 19.000 -0.061 0.000 0.800 339 A HN 0.447 nan 8.150 nan 0.000 0.453 340 E N -0.229 119.950 120.200 -0.035 0.000 2.204 340 E HA -0.163 4.187 4.350 0.001 0.000 0.195 340 E C 1.383 177.939 176.600 -0.073 0.000 0.990 340 E CA 1.223 57.600 56.400 -0.038 0.000 0.821 340 E CB -0.062 29.621 29.700 -0.029 0.000 0.750 340 E HN 0.639 nan 8.360 nan 0.000 0.477 341 K N -0.392 119.936 120.400 -0.120 0.000 2.358 341 K HA 0.113 4.433 4.320 0.001 0.000 0.197 341 K C 0.016 176.304 176.600 -0.520 0.000 1.025 341 K CA 0.172 56.287 56.287 -0.287 0.000 1.104 341 K CB 0.676 32.980 32.500 -0.328 0.000 0.855 341 K HN 0.059 nan 8.250 nan 0.000 0.531 342 H N 0.326 119.357 119.070 -0.066 0.000 2.917 342 H HA 0.144 4.701 4.556 0.001 0.000 0.279 342 H C -2.328 172.968 175.328 -0.053 0.000 1.211 342 H CA -1.931 54.082 56.048 -0.059 0.000 1.534 342 H CB 1.591 31.265 29.762 -0.147 0.000 1.581 342 H HN -0.110 nan 8.280 nan 0.000 0.510 343 P HA -0.166 nan 4.420 nan 0.000 0.218 343 P C 1.167 178.530 177.300 0.105 0.000 1.146 343 P CA 1.097 64.235 63.100 0.064 0.000 0.813 343 P CB 0.571 32.300 31.700 0.048 0.000 0.778 344 E N -0.438 119.842 120.200 0.133 0.000 2.209 344 E HA -0.104 4.247 4.350 0.001 0.000 0.196 344 E C 0.675 177.342 176.600 0.112 0.000 0.993 344 E CA 0.542 57.035 56.400 0.155 0.000 0.819 344 E CB -0.712 29.104 29.700 0.192 0.000 0.745 344 E HN 0.332 nan 8.360 nan 0.000 0.477 345 I N 1.070 121.659 120.570 0.031 0.000 2.372 345 I HA 0.033 4.203 4.170 0.001 0.000 0.298 345 I C 1.328 177.492 176.117 0.079 0.000 1.137 345 I CA -0.068 61.214 61.300 -0.029 0.000 1.314 345 I CB 0.829 38.734 38.000 -0.159 0.000 1.444 345 I HN 0.080 nan 8.210 nan 0.000 0.541 346 G N 4.126 113.022 108.800 0.159 0.000 2.939 346 G HA2 -0.003 3.958 3.960 0.001 0.000 0.210 346 G HA3 -0.003 3.958 3.960 0.001 0.000 0.210 346 G C 0.007 175.104 174.900 0.329 0.000 1.160 346 G CA 0.218 45.577 45.100 0.432 0.000 0.770 346 G HN 0.585 nan 8.290 nan 0.000 0.543 347 D N -1.147 119.335 120.400 0.137 0.000 2.769 347 D HA 0.394 5.034 4.640 0.001 0.000 0.219 347 D C -1.384 174.938 176.300 0.038 0.000 1.245 347 D CA -0.344 53.715 54.000 0.098 0.000 0.801 347 D CB 2.079 42.946 40.800 0.112 0.000 1.598 347 D HN -0.128 nan 8.370 nan 0.000 0.485 348 V N 4.021 123.959 119.914 0.040 0.000 2.483 348 V HA 0.730 4.850 4.120 0.001 0.000 0.297 348 V C -0.151 175.967 176.094 0.041 0.000 1.027 348 V CA -0.541 61.774 62.300 0.025 0.000 0.855 348 V CB 1.443 33.276 31.823 0.017 0.000 0.995 348 V HN 0.670 nan 8.190 nan 0.000 0.424 349 R N 3.094 123.622 120.500 0.047 0.000 2.795 349 R HA 0.971 5.312 4.340 0.001 0.000 0.268 349 R C -0.354 175.991 176.300 0.075 0.000 1.041 349 R CA -0.686 55.451 56.100 0.062 0.000 0.927 349 R CB 2.317 32.665 30.300 0.079 0.000 1.235 349 R HN 1.175 nan 8.270 nan 0.000 0.463 350 G N 0.621 109.461 108.800 0.067 0.000 2.306 350 G HA2 0.184 4.144 3.960 0.001 0.000 0.340 350 G HA3 0.184 4.144 3.960 0.001 0.000 0.340 350 G C -1.517 173.396 174.900 0.022 0.000 1.630 350 G CA -1.083 44.051 45.100 0.056 0.000 0.937 350 G HN 0.390 nan 8.290 nan 0.000 0.693 351 L N 2.268 123.486 121.223 -0.009 0.000 2.292 351 L HA 0.563 4.904 4.340 0.001 0.000 0.284 351 L C 1.694 178.547 176.870 -0.030 0.000 1.065 351 L CA 0.727 55.558 54.840 -0.016 0.000 0.806 351 L CB 0.926 42.969 42.059 -0.027 0.000 1.175 351 L HN 1.738 nan 8.230 nan 0.000 0.431 352 G N 3.214 112.004 108.800 -0.016 0.000 2.660 352 G HA2 -0.401 3.559 3.960 0.001 0.000 0.321 352 G HA3 -0.401 3.559 3.960 0.001 0.000 0.321 352 G C 0.618 175.507 174.900 -0.019 0.000 1.246 352 G CA 0.510 45.599 45.100 -0.018 0.000 1.000 352 G HN 0.903 nan 8.290 nan 0.000 0.550 353 A N -0.652 122.151 122.820 -0.029 0.000 2.460 353 A HA 0.683 5.003 4.320 0.001 0.000 0.258 353 A C 1.198 178.773 177.584 -0.016 0.000 1.300 353 A CA 1.043 53.064 52.037 -0.028 0.000 0.913 353 A CB -0.018 18.958 19.000 -0.041 0.000 1.031 353 A HN 0.821 nan 8.150 nan 0.000 0.512 354 M N 2.070 121.642 119.600 -0.047 0.000 3.117 354 M HA 0.316 4.797 4.480 0.001 0.000 0.292 354 M C -1.368 175.000 176.300 0.113 0.000 1.357 354 M CA -0.109 55.126 55.300 -0.108 0.000 1.463 354 M CB -0.326 32.035 32.600 -0.397 0.000 1.105 354 M HN 0.065 nan 8.290 nan 0.000 0.553 355 I N 2.323 123.055 120.570 0.270 0.000 2.437 355 I HA 0.740 4.911 4.170 0.001 0.000 0.298 355 I C 0.101 176.348 176.117 0.218 0.000 0.984 355 I CA -0.568 60.863 61.300 0.219 0.000 1.214 355 I CB 1.179 39.231 38.000 0.086 0.000 1.365 355 I HN 0.594 nan 8.210 nan 0.000 0.469 356 A N 6.803 129.692 122.820 0.115 0.000 2.606 356 A HA 0.885 5.206 4.320 0.001 0.000 0.293 356 A C -0.946 176.614 177.584 -0.040 0.000 1.082 356 A CA -0.563 51.441 52.037 -0.056 0.000 0.685 356 A CB 2.204 21.100 19.000 -0.173 0.000 1.284 356 A HN 0.677 nan 8.150 nan 0.000 0.408 357 I N -1.976 118.550 120.570 -0.073 0.000 2.828 357 I HA 0.851 5.022 4.170 0.001 0.000 0.302 357 I C -0.684 175.372 176.117 -0.101 0.000 1.101 357 I CA -0.579 60.688 61.300 -0.055 0.000 1.031 357 I CB 2.237 40.219 38.000 -0.029 0.000 1.231 357 I HN 0.751 nan 8.210 nan 0.000 0.427 358 E N 5.129 125.247 120.200 -0.136 0.000 2.210 358 E HA 0.590 4.941 4.350 0.001 0.000 0.266 358 E C -1.718 174.613 176.600 -0.447 0.000 0.883 358 E CA -0.791 55.446 56.400 -0.272 0.000 0.761 358 E CB 2.089 31.629 29.700 -0.268 0.000 1.156 358 E HN 0.659 nan 8.360 nan 0.000 0.412 359 L N 4.912 125.886 121.223 -0.416 0.000 2.309 359 L HA 0.544 4.885 4.340 0.001 0.000 0.282 359 L C -0.737 175.879 176.870 -0.424 0.000 1.036 359 L CA -0.705 53.954 54.840 -0.301 0.000 0.806 359 L CB 0.747 42.789 42.059 -0.029 0.000 1.220 359 L HN 0.545 nan 8.230 nan 0.000 0.429 360 F N 0.113 120.145 119.950 0.135 0.000 2.540 360 F HA 0.313 4.841 4.527 0.001 0.000 0.317 360 F C 0.386 176.237 175.800 0.086 0.000 1.104 360 F CA -0.972 57.100 58.000 0.119 0.000 0.913 360 F CB 1.865 40.951 39.000 0.144 0.000 1.170 360 F HN 0.434 nan 8.300 nan 0.000 0.450 361 E N 2.754 123.116 120.200 0.270 0.000 2.406 361 E HA -0.064 4.287 4.350 0.001 0.000 0.258 361 E C -0.473 176.206 176.600 0.131 0.000 1.043 361 E CA 0.495 56.990 56.400 0.159 0.000 0.929 361 E CB 0.117 29.885 29.700 0.114 0.000 0.969 361 E HN 0.562 nan 8.360 nan 0.000 0.462 362 D N 3.128 123.594 120.400 0.112 0.000 2.811 362 D HA -0.243 4.398 4.640 0.001 0.000 0.231 362 D C 0.947 177.284 176.300 0.061 0.000 1.157 362 D CA 1.208 55.254 54.000 0.075 0.000 0.716 362 D CB -1.091 39.734 40.800 0.042 0.000 1.077 362 D HN 0.989 nan 8.370 nan 0.000 0.428 363 G N 0.470 109.345 108.800 0.126 0.000 2.212 363 G HA2 -0.358 3.602 3.960 0.001 0.000 0.266 363 G HA3 -0.358 3.602 3.960 0.001 0.000 0.266 363 G C 0.085 174.918 174.900 -0.111 0.000 0.978 363 G CA 0.450 45.601 45.100 0.086 0.000 0.632 363 G HN 0.552 nan 8.290 nan 0.000 0.537 364 D N 0.694 121.033 120.400 -0.101 0.000 2.349 364 D HA 0.251 4.892 4.640 0.001 0.000 0.266 364 D C 1.543 177.582 176.300 -0.434 0.000 1.293 364 D CA -0.433 53.421 54.000 -0.243 0.000 0.926 364 D CB 0.032 40.766 40.800 -0.111 0.000 1.090 364 D HN 0.339 nan 8.370 nan 0.000 0.502 365 H N 2.952 121.584 119.070 -0.730 0.000 2.554 365 H HA -0.096 4.460 4.556 0.001 0.000 0.290 365 H C 0.948 175.892 175.328 -0.639 0.000 1.058 365 H CA 0.811 56.068 56.048 -1.319 0.000 1.224 365 H CB -0.094 29.144 29.762 -0.873 0.000 1.359 365 H HN 0.574 nan 8.280 nan 0.000 0.589 366 N N 0.111 118.684 118.700 -0.211 0.000 2.280 366 N HA 0.012 4.752 4.740 0.001 0.000 0.192 366 N C -0.269 175.219 175.510 -0.037 0.000 1.109 366 N CA 0.053 53.055 53.050 -0.080 0.000 0.855 366 N CB 0.482 38.927 38.487 -0.070 0.000 0.974 366 N HN 0.142 nan 8.380 nan 0.000 0.482 367 K N 1.492 121.906 120.400 0.022 0.000 2.484 367 K HA 0.305 4.625 4.320 0.001 0.000 0.226 367 K C -2.805 173.956 176.600 0.267 0.000 1.031 367 K CA -1.740 54.604 56.287 0.095 0.000 1.026 367 K CB 1.741 34.285 32.500 0.074 0.000 1.412 367 K HN -0.114 nan 8.250 nan 0.000 0.492 368 P HA -0.066 nan 4.420 nan 0.000 0.267 368 P C -0.632 176.781 177.300 0.188 0.000 1.205 368 P CA -0.054 63.220 63.100 0.291 0.000 0.765 368 P CB 0.513 32.322 31.700 0.181 0.000 0.828 369 D N 2.993 123.482 120.400 0.149 0.000 2.524 369 D HA 0.238 4.878 4.640 0.001 0.000 0.222 369 D C 1.144 177.494 176.300 0.084 0.000 1.142 369 D CA -0.292 53.773 54.000 0.108 0.000 0.973 369 D CB 0.195 41.056 40.800 0.102 0.000 1.025 369 D HN 0.224 nan 8.370 nan 0.000 0.519 370 A N 3.816 126.704 122.820 0.113 0.000 1.969 370 A HA -0.137 4.184 4.320 0.001 0.000 0.218 370 A C 2.129 179.746 177.584 0.055 0.000 1.169 370 A CA 0.928 53.038 52.037 0.122 0.000 0.635 370 A CB 0.006 19.126 19.000 0.200 0.000 0.810 370 A HN 0.273 nan 8.150 nan 0.000 0.445 371 K N -0.634 119.791 120.400 0.042 0.000 2.025 371 K HA -0.066 4.254 4.320 0.001 0.000 0.207 371 K C 1.913 178.504 176.600 -0.015 0.000 1.049 371 K CA 1.177 57.468 56.287 0.008 0.000 0.933 371 K CB -0.803 31.705 32.500 0.013 0.000 0.714 371 K HN 0.444 nan 8.250 nan 0.000 0.438 372 L N 1.687 122.907 121.223 -0.004 0.000 2.046 372 L HA -0.144 4.196 4.340 0.001 0.000 0.208 372 L C 2.018 178.838 176.870 -0.085 0.000 1.077 372 L CA 1.912 56.728 54.840 -0.039 0.000 0.747 372 L CB -0.998 41.069 42.059 0.013 0.000 0.896 372 L HN 0.146 nan 8.230 nan 0.000 0.432 373 T N -0.010 114.520 114.554 -0.040 0.000 2.652 373 T HA -0.227 4.124 4.350 0.001 0.000 0.267 373 T C 1.880 176.533 174.700 -0.079 0.000 1.039 373 T CA 1.675 63.744 62.100 -0.053 0.000 1.153 373 T CB -0.637 68.226 68.868 -0.008 0.000 0.863 373 T HN 0.539 nan 8.240 nan 0.000 0.428 374 A N 0.970 123.753 122.820 -0.062 0.000 1.969 374 A HA -0.099 4.222 4.320 0.001 0.000 0.218 374 A C 2.202 179.731 177.584 -0.092 0.000 1.169 374 A CA 1.776 53.767 52.037 -0.077 0.000 0.635 374 A CB -0.544 18.412 19.000 -0.074 0.000 0.810 374 A HN 0.627 nan 8.150 nan 0.000 0.445 375 E N -0.255 119.885 120.200 -0.101 0.000 2.072 375 E HA -0.149 4.201 4.350 0.001 0.000 0.191 375 E C 1.737 178.236 176.600 -0.167 0.000 0.985 375 E CA 1.066 57.396 56.400 -0.117 0.000 0.801 375 E CB -0.096 29.535 29.700 -0.115 0.000 0.750 375 E HN 0.494 nan 8.360 nan 0.000 0.452 376 I N 0.953 121.381 120.570 -0.237 0.000 2.315 376 I HA -0.202 3.968 4.170 0.001 0.000 0.248 376 I C 2.456 178.462 176.117 -0.184 0.000 1.117 376 I CA 0.736 61.840 61.300 -0.326 0.000 1.404 376 I CB -0.992 36.695 38.000 -0.522 0.000 1.071 376 I HN 0.094 nan 8.210 nan 0.000 0.419 377 V N 1.393 121.237 119.914 -0.117 0.000 2.343 377 V HA -0.248 3.872 4.120 0.001 0.000 0.247 377 V C 2.809 178.899 176.094 -0.005 0.000 1.051 377 V CA 1.833 64.110 62.300 -0.038 0.000 1.036 377 V CB -1.062 30.742 31.823 -0.033 0.000 0.654 377 V HN 0.450 nan 8.190 nan 0.000 0.451 378 A N -0.250 122.545 122.820 -0.042 0.000 1.898 378 A HA -0.182 4.139 4.320 0.001 0.000 0.216 378 A C 2.375 179.940 177.584 -0.030 0.000 1.181 378 A CA 1.573 53.596 52.037 -0.022 0.000 0.620 378 A CB -0.459 18.515 19.000 -0.043 0.000 0.819 378 A HN 0.481 nan 8.150 nan 0.000 0.442 379 R N -0.532 119.925 120.500 -0.072 0.000 2.096 379 R HA -0.059 4.281 4.340 0.001 0.000 0.235 379 R C 2.441 178.698 176.300 -0.073 0.000 1.127 379 R CA 1.114 57.167 56.100 -0.079 0.000 0.968 379 R CB -0.395 29.832 30.300 -0.121 0.000 0.861 379 R HN 0.520 nan 8.270 nan 0.000 0.440 380 A N 1.169 123.940 122.820 -0.082 0.000 1.898 380 A HA -0.157 4.164 4.320 0.001 0.000 0.216 380 A C 2.116 179.667 177.584 -0.055 0.000 1.181 380 A CA 1.009 52.994 52.037 -0.086 0.000 0.620 380 A CB -0.449 18.492 19.000 -0.098 0.000 0.819 380 A HN 0.112 nan 8.150 nan 0.000 0.442 381 R N 0.055 120.547 120.500 -0.014 0.000 2.105 381 R HA -0.172 4.169 4.340 0.001 0.000 0.239 381 R C 1.050 177.386 176.300 0.060 0.000 1.135 381 R CA 1.966 58.080 56.100 0.024 0.000 0.967 381 R CB -0.631 29.722 30.300 0.087 0.000 0.861 381 R HN 0.459 nan 8.270 nan 0.000 0.442 382 D N 0.401 120.813 120.400 0.020 0.000 2.264 382 D HA -0.098 4.543 4.640 0.001 0.000 0.208 382 D C 1.116 177.398 176.300 -0.029 0.000 0.966 382 D CA 1.104 55.108 54.000 0.006 0.000 0.864 382 D CB 0.057 40.851 40.800 -0.011 0.000 0.933 382 D HN 0.266 nan 8.370 nan 0.000 0.499 383 K N -0.648 119.723 120.400 -0.048 0.000 2.417 383 K HA 0.234 4.554 4.320 0.001 0.000 0.196 383 K C 0.893 177.428 176.600 -0.110 0.000 1.023 383 K CA 0.292 56.532 56.287 -0.079 0.000 1.122 383 K CB 0.875 33.326 32.500 -0.083 0.000 0.850 383 K HN 0.080 nan 8.250 nan 0.000 0.521 384 G N 1.597 110.346 108.800 -0.085 0.000 2.132 384 G HA2 -0.227 3.733 3.960 0.001 0.000 0.234 384 G HA3 -0.227 3.733 3.960 0.001 0.000 0.234 384 G C -0.518 174.357 174.900 -0.042 0.000 0.989 384 G CA -0.197 44.825 45.100 -0.129 0.000 0.676 384 G HN 0.202 nan 8.290 nan 0.000 0.522 385 L N 1.464 122.646 121.223 -0.067 0.000 2.333 385 L HA 0.758 5.098 4.340 0.001 0.000 0.280 385 L C -0.226 176.548 176.870 -0.159 0.000 1.004 385 L CA -1.345 53.395 54.840 -0.166 0.000 0.820 385 L CB 1.045 42.932 42.059 -0.286 0.000 1.247 385 L HN 0.042 nan 8.230 nan 0.000 0.416 386 I N 6.710 127.171 120.570 -0.182 0.000 2.304 386 I HA 0.350 4.520 4.170 0.001 0.000 0.291 386 I C -0.137 175.921 176.117 -0.098 0.000 1.018 386 I CA -0.126 60.986 61.300 -0.313 0.000 1.260 386 I CB 0.727 38.518 38.000 -0.349 0.000 1.390 386 I HN 0.575 nan 8.210 nan 0.000 0.475 387 L N 6.634 127.844 121.223 -0.022 0.000 2.301 387 L HA 0.648 4.989 4.340 0.001 0.000 0.264 387 L C -0.585 176.375 176.870 0.150 0.000 1.016 387 L CA -0.855 54.037 54.840 0.086 0.000 0.821 387 L CB 2.804 44.893 42.059 0.050 0.000 1.346 387 L HN 0.321 nan 8.230 nan 0.000 0.429 388 L N 0.358 121.616 121.223 0.059 0.000 2.370 388 L HA 0.573 4.913 4.340 0.001 0.000 0.266 388 L C -0.221 176.608 176.870 -0.067 0.000 1.002 388 L CA -0.406 54.435 54.840 0.002 0.000 0.818 388 L CB 2.375 44.421 42.059 -0.022 0.000 1.325 388 L HN 0.728 nan 8.230 nan 0.000 0.418 389 S N 0.135 115.788 115.700 -0.078 0.000 2.766 389 S HA 0.883 5.354 4.470 0.001 0.000 0.307 389 S C -0.321 174.211 174.600 -0.114 0.000 1.121 389 S CA -0.502 57.639 58.200 -0.097 0.000 0.980 389 S CB 2.088 65.260 63.200 -0.048 0.000 1.159 389 S HN 0.927 nan 8.310 nan 0.000 0.546 390 C N -2.433 116.794 119.300 -0.122 0.000 3.266 390 C HA 0.978 5.439 4.460 0.001 0.000 0.369 390 C C 0.260 175.183 174.990 -0.110 0.000 1.580 390 C CA -0.113 58.837 59.018 -0.113 0.000 1.165 390 C CB 0.189 27.812 27.740 -0.194 0.000 1.835 390 C HN 2.597 nan 8.230 nan 0.000 0.433 391 G N 0.778 109.503 108.800 -0.124 0.000 2.712 391 G HA2 0.157 4.118 3.960 0.001 0.000 0.686 391 G HA3 0.157 4.118 3.960 0.001 0.000 0.686 391 G C -1.756 172.950 174.900 -0.324 0.000 1.181 391 G CA -0.002 45.010 45.100 -0.146 0.000 0.762 391 G HN 0.817 nan 8.290 nan 0.000 0.641 392 P HA -0.124 nan 4.420 nan 0.000 0.219 392 P C 0.842 177.372 177.300 -1.283 0.000 1.146 392 P CA 1.619 64.270 63.100 -0.749 0.000 0.808 392 P CB -0.007 31.259 31.700 -0.723 0.000 0.779 393 Y N -2.480 117.484 120.300 -0.560 0.000 2.524 393 Y HA 0.207 4.758 4.550 0.001 0.000 0.266 393 Y C 0.369 176.044 175.900 -0.374 0.000 1.180 393 Y CA -0.634 57.164 58.100 -0.504 0.000 1.244 393 Y CB -0.768 37.605 38.460 -0.144 0.000 1.125 393 Y HN -0.184 nan 8.280 nan 0.000 0.524 394 Y N 0.046 120.362 120.300 0.027 0.000 3.721 394 Y HA -0.342 4.208 4.550 0.001 0.000 0.218 394 Y C 0.637 176.536 175.900 -0.002 0.000 1.188 394 Y CA 0.562 58.655 58.100 -0.011 0.000 1.607 394 Y CB -2.281 36.164 38.460 -0.024 0.000 1.496 394 Y HN 0.473 nan 8.280 nan 0.000 0.626 395 N N -1.033 117.710 118.700 0.073 0.000 2.282 395 N HA 0.275 5.015 4.740 0.001 0.000 0.240 395 N C -0.653 174.819 175.510 -0.063 0.000 1.182 395 N CA 0.077 53.140 53.050 0.022 0.000 0.874 395 N CB 0.472 38.978 38.487 0.032 0.000 1.126 395 N HN 0.183 nan 8.380 nan 0.000 0.516 396 V N 1.429 121.294 119.914 -0.080 0.000 2.459 396 V HA 0.434 4.554 4.120 0.001 0.000 0.295 396 V C -0.094 175.901 176.094 -0.164 0.000 1.029 396 V CA -0.769 61.440 62.300 -0.152 0.000 0.874 396 V CB 2.143 33.831 31.823 -0.225 0.000 0.985 396 V HN 0.140 nan 8.190 nan 0.000 0.438 397 L N 6.331 127.464 121.223 -0.151 0.000 2.296 397 L HA 0.666 5.007 4.340 0.001 0.000 0.286 397 L C 0.248 176.982 176.870 -0.228 0.000 1.023 397 L CA -0.472 54.288 54.840 -0.132 0.000 0.812 397 L CB 1.367 43.410 42.059 -0.026 0.000 1.223 397 L HN 0.740 nan 8.230 nan 0.000 0.421 398 R N 3.564 123.874 120.500 -0.317 0.000 2.832 398 R HA 0.817 5.157 4.340 0.001 0.000 0.271 398 R C -1.120 175.069 176.300 -0.185 0.000 0.996 398 R CA -0.858 54.941 56.100 -0.501 0.000 0.977 398 R CB 1.868 31.465 30.300 -1.171 0.000 1.168 398 R HN 0.416 nan 8.270 nan 0.000 0.482 399 I N 2.476 123.001 120.570 -0.075 0.000 2.418 399 I HA 0.243 4.413 4.170 0.001 0.000 0.287 399 I C -0.145 175.977 176.117 0.009 0.000 1.008 399 I CA -0.721 60.568 61.300 -0.018 0.000 1.104 399 I CB 1.942 39.910 38.000 -0.054 0.000 1.264 399 I HN 0.548 nan 8.210 nan 0.000 0.438 400 L N 7.185 128.391 121.223 -0.028 0.000 3.347 400 L HA 0.293 4.634 4.340 0.001 0.000 0.306 400 L C 0.045 176.863 176.870 -0.087 0.000 1.301 400 L CA -0.210 54.628 54.840 -0.003 0.000 0.985 400 L CB 1.205 43.303 42.059 0.065 0.000 1.400 400 L HN 0.375 nan 8.230 nan 0.000 0.601 401 V N 1.813 121.579 119.914 -0.247 0.000 2.763 401 V HA 0.170 4.290 4.120 0.001 0.000 0.306 401 V C -1.745 174.248 176.094 -0.168 0.000 1.059 401 V CA -0.970 61.163 62.300 -0.278 0.000 1.138 401 V CB 1.122 32.500 31.823 -0.742 0.000 0.940 401 V HN 0.094 nan 8.190 nan 0.000 0.489 402 P HA 0.027 nan 4.420 nan 0.000 0.265 402 P C 0.735 177.981 177.300 -0.089 0.000 1.187 402 P CA 0.395 63.453 63.100 -0.072 0.000 0.766 402 P CB 0.327 32.008 31.700 -0.032 0.000 0.820 403 L N 1.662 122.828 121.223 -0.095 0.000 2.465 403 L HA -0.085 4.256 4.340 0.001 0.000 0.224 403 L C 1.770 178.579 176.870 -0.101 0.000 1.145 403 L CA 1.424 56.198 54.840 -0.109 0.000 0.834 403 L CB -1.082 40.888 42.059 -0.148 0.000 0.944 403 L HN 0.471 nan 8.230 nan 0.000 0.451 404 T N -2.479 112.028 114.554 -0.079 0.000 3.169 404 T HA 0.114 4.465 4.350 0.001 0.000 0.250 404 T C 0.789 175.479 174.700 -0.017 0.000 1.111 404 T CA -0.298 61.777 62.100 -0.041 0.000 1.010 404 T CB -0.356 68.513 68.868 0.002 0.000 0.984 404 T HN 0.163 nan 8.240 nan 0.000 0.537 405 I N 1.976 122.532 120.570 -0.023 0.000 2.872 405 I HA 0.057 4.227 4.170 0.001 0.000 0.291 405 I C 0.094 176.216 176.117 0.008 0.000 1.216 405 I CA -0.182 61.120 61.300 0.002 0.000 1.424 405 I CB 0.660 38.655 38.000 -0.008 0.000 1.351 405 I HN 0.267 nan 8.210 nan 0.000 0.592 406 E N 5.783 125.998 120.200 0.025 0.000 2.313 406 E HA 0.044 4.395 4.350 0.001 0.000 0.272 406 E C 0.342 176.959 176.600 0.028 0.000 1.038 406 E CA -0.609 55.804 56.400 0.022 0.000 0.863 406 E CB 0.733 30.447 29.700 0.024 0.000 1.060 406 E HN 0.566 nan 8.360 nan 0.000 0.402 407 D N 2.107 122.519 120.400 0.021 0.000 2.149 407 D HA -0.250 4.390 4.640 0.001 0.000 0.194 407 D C 1.743 178.063 176.300 0.033 0.000 1.001 407 D CA 1.733 55.748 54.000 0.025 0.000 0.849 407 D CB -0.165 40.645 40.800 0.017 0.000 0.939 407 D HN 0.549 nan 8.370 nan 0.000 0.449 408 A N 0.928 123.765 122.820 0.029 0.000 1.933 408 A HA -0.236 4.084 4.320 0.001 0.000 0.218 408 A C 2.148 179.754 177.584 0.037 0.000 1.175 408 A CA 1.461 53.514 52.037 0.027 0.000 0.628 408 A CB -0.601 18.410 19.000 0.019 0.000 0.814 408 A HN 0.260 nan 8.150 nan 0.000 0.444 409 Q N -0.667 119.164 119.800 0.051 0.000 2.167 409 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 409 Q C 1.926 178.012 176.000 0.142 0.000 0.970 409 Q CA 1.198 57.049 55.803 0.080 0.000 0.855 409 Q CB -0.282 28.513 28.738 0.095 0.000 0.911 409 Q HN 0.753 nan 8.270 nan 0.000 0.438 410 I N 0.516 121.163 120.570 0.128 0.000 2.179 410 I HA -0.296 3.874 4.170 0.001 0.000 0.242 410 I C 2.295 178.494 176.117 0.137 0.000 1.088 410 I CA 1.283 62.682 61.300 0.164 0.000 1.357 410 I CB -0.194 37.858 38.000 0.087 0.000 1.051 410 I HN 0.136 nan 8.210 nan 0.000 0.409 411 R N 0.343 120.890 120.500 0.077 0.000 2.073 411 R HA -0.243 4.097 4.340 0.001 0.000 0.234 411 R C 2.295 178.616 176.300 0.034 0.000 1.134 411 R CA 1.671 57.801 56.100 0.051 0.000 0.952 411 R CB -0.567 29.753 30.300 0.032 0.000 0.850 411 R HN 0.474 nan 8.270 nan 0.000 0.433 412 Q N 0.497 120.310 119.800 0.022 0.000 2.061 412 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 412 Q C 2.072 178.029 176.000 -0.073 0.000 0.984 412 Q CA 1.979 57.768 55.803 -0.023 0.000 0.846 412 Q CB -0.294 28.425 28.738 -0.032 0.000 0.902 412 Q HN 0.433 nan 8.270 nan 0.000 0.421 413 G N 1.022 109.772 108.800 -0.082 0.000 2.404 413 G HA2 -0.213 3.747 3.960 0.001 0.000 0.215 413 G HA3 -0.213 3.747 3.960 0.001 0.000 0.215 413 G C 1.424 176.251 174.900 -0.121 0.000 1.174 413 G CA 0.766 45.682 45.100 -0.306 0.000 0.780 413 G HN 0.325 nan 8.290 nan 0.000 0.537 414 L N 0.020 121.273 121.223 0.049 0.000 2.046 414 L HA -0.067 4.273 4.340 0.001 0.000 0.208 414 L C 2.910 179.799 176.870 0.032 0.000 1.077 414 L CA 1.051 55.934 54.840 0.071 0.000 0.747 414 L CB -0.267 41.846 42.059 0.089 0.000 0.896 414 L HN 0.130 nan 8.230 nan 0.000 0.432 415 E N 0.568 120.774 120.200 0.010 0.000 2.077 415 E HA -0.186 4.164 4.350 0.001 0.000 0.193 415 E C 2.205 178.799 176.600 -0.009 0.000 0.989 415 E CA 1.319 57.722 56.400 0.006 0.000 0.800 415 E CB -0.155 29.542 29.700 -0.005 0.000 0.746 415 E HN 0.461 nan 8.360 nan 0.000 0.452 416 I N 0.305 120.843 120.570 -0.052 0.000 2.226 416 I HA -0.270 3.901 4.170 0.001 0.000 0.245 416 I C 2.392 178.483 176.117 -0.044 0.000 1.100 416 I CA 0.803 62.059 61.300 -0.073 0.000 1.374 416 I CB -0.215 37.700 38.000 -0.142 0.000 1.057 416 I HN 0.082 nan 8.210 nan 0.000 0.413 417 I N -0.221 120.336 120.570 -0.021 0.000 2.179 417 I HA -0.314 3.856 4.170 0.001 0.000 0.242 417 I C 2.787 179.005 176.117 0.168 0.000 1.088 417 I CA 1.384 62.721 61.300 0.061 0.000 1.357 417 I CB -0.346 37.722 38.000 0.113 0.000 1.051 417 I HN 0.206 nan 8.210 nan 0.000 0.409 418 S N 0.279 116.057 115.700 0.131 0.000 2.370 418 S HA -0.272 4.198 4.470 0.001 0.000 0.226 418 S C 2.021 176.704 174.600 0.138 0.000 1.033 418 S CA 1.674 59.966 58.200 0.153 0.000 1.011 418 S CB -0.182 63.076 63.200 0.097 0.000 0.852 418 S HN 0.432 nan 8.310 nan 0.000 0.457 419 Q N -0.506 119.335 119.800 0.069 0.000 2.124 419 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 419 Q C 2.531 178.536 176.000 0.007 0.000 0.977 419 Q CA 1.717 57.543 55.803 0.038 0.000 0.850 419 Q CB -0.357 28.382 28.738 0.003 0.000 0.901 419 Q HN 0.648 nan 8.270 nan 0.000 0.429 420 C N -0.443 118.835 119.300 -0.037 0.000 2.429 420 C HA -0.116 4.345 4.460 0.001 0.000 0.277 420 C C 2.237 177.089 174.990 -0.230 0.000 1.262 420 C CA 0.492 59.419 59.018 -0.152 0.000 1.733 420 C CB -0.986 26.611 27.740 -0.239 0.000 2.010 420 C HN 0.452 nan 8.230 nan 0.000 0.483 421 F N 1.269 121.107 119.950 -0.187 0.000 2.206 421 F HA -0.095 4.433 4.527 0.001 0.000 0.298 421 F C 2.213 177.850 175.800 -0.271 0.000 1.090 421 F CA 1.623 59.381 58.000 -0.404 0.000 1.323 421 F CB -0.473 38.041 39.000 -0.810 0.000 1.028 421 F HN 0.196 nan 8.300 nan 0.000 0.492 422 D N 0.322 120.813 120.400 0.152 0.000 2.084 422 D HA -0.171 4.469 4.640 0.001 0.000 0.194 422 D C 2.023 178.403 176.300 0.132 0.000 0.990 422 D CA 1.445 55.596 54.000 0.252 0.000 0.826 422 D CB -0.477 40.435 40.800 0.187 0.000 0.971 422 D HN 0.357 nan 8.370 nan 0.000 0.453 423 E N 0.403 120.634 120.200 0.051 0.000 2.204 423 E HA -0.050 4.300 4.350 0.001 0.000 0.194 423 E C 2.003 178.602 176.600 -0.002 0.000 0.989 423 E CA 0.690 57.100 56.400 0.016 0.000 0.824 423 E CB -0.010 29.683 29.700 -0.012 0.000 0.756 423 E HN 0.187 nan 8.360 nan 0.000 0.477 424 A N 1.616 124.416 122.820 -0.033 0.000 2.019 424 A HA -0.143 4.178 4.320 0.001 0.000 0.219 424 A C 1.009 178.603 177.584 0.016 0.000 1.164 424 A CA 0.871 52.878 52.037 -0.050 0.000 0.644 424 A CB -0.161 18.759 19.000 -0.133 0.000 0.805 424 A HN 0.048 nan 8.150 nan 0.000 0.449 425 K N 0.614 121.058 120.400 0.073 0.000 2.180 425 K HA 0.282 4.603 4.320 0.001 0.000 0.251 425 K C 0.332 176.963 176.600 0.052 0.000 1.014 425 K CA -0.056 56.285 56.287 0.090 0.000 0.913 425 K CB 0.271 32.854 32.500 0.138 0.000 1.008 425 K HN 0.594 nan 8.250 nan 0.000 0.490 426 Q N 0.000 119.825 119.800 0.042 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 426 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 426 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481