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 3iw5_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGLXX XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPPL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.066 0.000 1.382 4 E CA 0.000 56.426 56.400 0.044 0.000 0.976 4 E CB 0.000 29.726 29.700 0.043 0.000 0.812 5 R N 2.424 122.973 120.500 0.081 0.000 2.404 5 R HA 0.345 4.633 4.340 -0.086 0.000 0.315 5 R C -2.245 174.146 176.300 0.153 0.000 1.032 5 R CA -1.028 55.151 56.100 0.130 0.000 0.992 5 R CB 0.297 30.664 30.300 0.113 0.000 0.959 5 R HN 0.270 nan 8.270 nan 0.000 0.428 6 P HA 0.145 nan 4.420 nan 0.000 0.274 6 P C -0.718 176.726 177.300 0.241 0.000 1.246 6 P CA -0.287 62.876 63.100 0.105 0.000 0.795 6 P CB 0.575 32.234 31.700 -0.068 0.000 1.006 7 T N 1.345 115.984 114.554 0.141 0.000 2.856 7 T HA 0.402 4.701 4.350 -0.086 0.000 0.292 7 T C -0.131 174.704 174.700 0.224 0.000 0.980 7 T CA 0.196 62.433 62.100 0.228 0.000 1.091 7 T CB -0.111 68.834 68.868 0.128 0.000 0.936 7 T HN 0.076 nan 8.240 nan 0.000 0.503 8 F N 1.812 121.787 119.950 0.041 0.000 2.509 8 F HA 0.653 5.128 4.527 -0.087 0.000 0.334 8 F C -0.079 175.801 175.800 0.133 0.000 1.060 8 F CA -1.283 56.730 58.000 0.022 0.000 0.997 8 F CB 1.165 40.147 39.000 -0.030 0.000 1.271 8 F HN 0.604 nan 8.300 nan 0.000 0.488 9 Y N -1.279 119.120 120.300 0.166 0.000 2.544 9 Y HA 0.776 5.274 4.550 -0.086 0.000 0.342 9 Y C -1.181 174.808 175.900 0.148 0.000 1.062 9 Y CA -1.707 56.468 58.100 0.125 0.000 1.023 9 Y CB 1.204 39.703 38.460 0.064 0.000 1.308 9 Y HN 0.521 nan 8.280 nan 0.000 0.457 10 R N 2.453 123.070 120.500 0.194 0.000 2.643 10 R HA 0.673 4.961 4.340 -0.086 0.000 0.272 10 R C -1.196 175.229 176.300 0.209 0.000 0.995 10 R CA -0.958 55.223 56.100 0.135 0.000 1.032 10 R CB 1.800 32.187 30.300 0.144 0.000 1.126 10 R HN 0.932 nan 8.270 nan 0.000 0.505 11 Q N -0.411 119.502 119.800 0.187 0.000 2.721 11 Q HA 0.199 4.487 4.340 -0.086 0.000 0.282 11 Q C -1.780 174.341 176.000 0.201 0.000 0.932 11 Q CA -0.966 54.955 55.803 0.198 0.000 0.816 11 Q CB 1.493 30.375 28.738 0.239 0.000 1.506 11 Q HN 0.591 nan 8.270 nan 0.000 0.399 12 E N 2.317 122.613 120.200 0.160 0.000 2.113 12 E HA 0.553 4.851 4.350 -0.086 0.000 0.273 12 E C -1.492 175.186 176.600 0.131 0.000 0.924 12 E CA -0.556 55.943 56.400 0.165 0.000 0.764 12 E CB 0.956 30.727 29.700 0.119 0.000 1.104 12 E HN 0.556 nan 8.360 nan 0.000 0.406 13 L N 4.269 125.596 121.223 0.174 0.000 2.386 13 L HA 0.344 4.632 4.340 -0.086 0.000 0.271 13 L C -0.030 176.923 176.870 0.139 0.000 0.993 13 L CA -1.191 53.691 54.840 0.070 0.000 0.819 13 L CB 1.630 43.602 42.059 -0.145 0.000 1.294 13 L HN 0.667 nan 8.230 nan 0.000 0.414 14 N N 2.683 121.431 118.700 0.080 0.000 2.696 14 N HA -0.324 4.364 4.740 -0.086 0.000 0.271 14 N C 0.739 176.311 175.510 0.103 0.000 0.997 14 N CA 1.593 54.693 53.050 0.083 0.000 0.801 14 N CB -0.254 38.283 38.487 0.083 0.000 0.913 14 N HN 0.825 nan 8.380 nan 0.000 0.557 15 K N -2.568 117.887 120.400 0.090 0.000 3.495 15 K HA -0.254 4.014 4.320 -0.086 0.000 0.315 15 K C 0.515 177.172 176.600 0.095 0.000 1.301 15 K CA 2.193 58.528 56.287 0.078 0.000 0.985 15 K CB -2.722 29.810 32.500 0.053 0.000 1.244 15 K HN 0.753 nan 8.250 nan 0.000 0.433 16 T N 1.722 116.368 114.554 0.153 0.000 2.767 16 T HA 0.655 4.954 4.350 -0.086 0.000 0.284 16 T C 0.349 175.203 174.700 0.256 0.000 0.973 16 T CA -0.581 61.617 62.100 0.164 0.000 0.996 16 T CB 1.070 70.064 68.868 0.210 0.000 0.927 16 T HN 0.335 nan 8.240 nan 0.000 0.456 17 I N 3.036 123.696 120.570 0.150 0.000 2.517 17 I HA 0.131 4.250 4.170 -0.086 0.000 0.285 17 I C -0.449 175.797 176.117 0.215 0.000 1.106 17 I CA -0.684 60.729 61.300 0.188 0.000 1.402 17 I CB -0.276 37.789 38.000 0.109 0.000 1.399 17 I HN 0.670 nan 8.210 nan 0.000 0.535 18 W N 5.412 126.781 121.300 0.115 0.000 2.475 18 W HA 0.440 5.048 4.660 -0.087 0.000 0.317 18 W C 0.396 176.958 176.519 0.072 0.000 1.046 18 W CA -0.536 56.916 57.345 0.179 0.000 1.215 18 W CB 1.051 30.593 29.460 0.137 0.000 1.335 18 W HN 0.426 nan 8.180 nan 0.000 0.471 19 E N 3.272 123.637 120.200 0.275 0.000 2.186 19 E HA 0.455 4.753 4.350 -0.086 0.000 0.255 19 E C -1.098 175.480 176.600 -0.037 0.000 0.881 19 E CA -0.499 55.970 56.400 0.114 0.000 0.752 19 E CB 1.077 30.900 29.700 0.205 0.000 1.176 19 E HN 0.366 nan 8.360 nan 0.000 0.421 20 V N 1.436 121.168 119.914 -0.304 0.000 3.001 20 V HA 0.735 4.803 4.120 -0.086 0.000 0.314 20 V C -2.794 172.707 176.094 -0.988 0.000 1.099 20 V CA -2.801 59.103 62.300 -0.659 0.000 0.989 20 V CB 1.624 33.197 31.823 -0.416 0.000 1.040 20 V HN 0.460 nan 8.190 nan 0.000 0.434 21 P HA 0.266 nan 4.420 nan 0.000 0.270 21 P C 0.429 177.531 177.300 -0.329 0.000 1.223 21 P CA 0.055 62.539 63.100 -1.028 0.000 0.785 21 P CB 0.587 31.732 31.700 -0.925 0.000 0.923 22 E N 1.194 121.297 120.200 -0.161 0.000 2.150 22 E HA -0.218 4.080 4.350 -0.086 0.000 0.193 22 E C 1.971 178.529 176.600 -0.070 0.000 0.985 22 E CA 0.680 57.099 56.400 0.031 0.000 0.814 22 E CB -0.181 29.508 29.700 -0.018 0.000 0.752 22 E HN 0.441 nan 8.360 nan 0.000 0.466 23 R N 0.494 120.848 120.500 -0.244 0.000 2.174 23 R HA -0.205 4.083 4.340 -0.086 0.000 0.253 23 R C 0.141 176.230 176.300 -0.352 0.000 1.165 23 R CA 1.298 57.172 56.100 -0.376 0.000 0.984 23 R CB -0.809 29.121 30.300 -0.617 0.000 0.873 23 R HN 0.171 nan 8.270 nan 0.000 0.456 24 Y N 1.981 122.235 120.300 -0.076 0.000 2.454 24 Y HA 0.287 4.786 4.550 -0.086 0.000 0.345 24 Y C 0.397 176.356 175.900 0.099 0.000 0.970 24 Y CA -0.990 57.093 58.100 -0.029 0.000 1.204 24 Y CB 1.015 39.432 38.460 -0.071 0.000 1.122 24 Y HN 0.026 nan 8.280 nan 0.000 0.514 25 Q N 1.492 121.432 119.800 0.233 0.000 2.385 25 Q HA 0.308 4.596 4.340 -0.086 0.000 0.262 25 Q C 0.081 176.188 176.000 0.179 0.000 1.050 25 Q CA -0.895 55.022 55.803 0.191 0.000 0.903 25 Q CB 1.023 29.850 28.738 0.149 0.000 1.325 25 Q HN 0.707 nan 8.270 nan 0.000 0.485 26 N N -0.154 118.611 118.700 0.108 0.000 2.716 26 N HA -0.209 4.479 4.740 -0.086 0.000 0.250 26 N C -0.741 174.796 175.510 0.045 0.000 1.033 26 N CA 0.357 53.445 53.050 0.064 0.000 0.727 26 N CB -1.570 36.950 38.487 0.053 0.000 0.950 26 N HN 0.346 nan 8.380 nan 0.000 0.541 27 L N 0.311 121.554 121.223 0.033 0.000 2.540 27 L HA 0.100 4.389 4.340 -0.086 0.000 0.276 27 L C 0.904 177.701 176.870 -0.120 0.000 1.212 27 L CA 1.033 55.826 54.840 -0.079 0.000 0.893 27 L CB 0.735 42.694 42.059 -0.166 0.000 1.138 27 L HN 0.257 nan 8.230 nan 0.000 0.491 28 S N 4.797 120.410 115.700 -0.144 0.000 2.677 28 S HA 0.618 5.036 4.470 -0.086 0.000 0.283 28 S C -2.703 171.816 174.600 -0.135 0.000 1.159 28 S CA -1.381 56.747 58.200 -0.120 0.000 1.001 28 S CB 1.433 64.598 63.200 -0.058 0.000 1.032 28 S HN 0.242 nan 8.310 nan 0.000 0.487 29 P HA 0.111 nan 4.420 nan 0.000 0.268 29 P C 0.570 177.849 177.300 -0.035 0.000 1.204 29 P CA -0.249 62.798 63.100 -0.088 0.000 0.768 29 P CB 0.738 32.408 31.700 -0.050 0.000 0.842 30 V N 0.205 120.113 119.914 -0.010 0.000 3.548 30 V HA 0.637 4.705 4.120 -0.086 0.000 0.279 30 V C 0.716 176.824 176.094 0.023 0.000 1.446 30 V CA 0.801 63.105 62.300 0.007 0.000 1.023 30 V CB -0.173 31.655 31.823 0.009 0.000 0.820 30 V HN 0.747 nan 8.190 nan 0.000 0.438 31 G N 0.716 109.539 108.800 0.038 0.000 2.295 31 G HA2 0.169 4.078 3.960 -0.086 0.000 0.155 31 G HA3 0.169 4.078 3.960 -0.086 0.000 0.155 31 G C -0.472 174.461 174.900 0.054 0.000 1.307 31 G CA -0.016 45.109 45.100 0.041 0.000 1.140 31 G HN 0.608 nan 8.290 nan 0.000 0.470 36 G N 0.198 109.045 108.800 0.077 0.000 3.434 36 G HA2 0.525 4.433 3.960 -0.086 0.000 0.197 36 G HA3 0.525 4.433 3.960 -0.086 0.000 0.197 36 G C -0.756 174.154 174.900 0.017 0.000 1.559 36 G CA 0.242 45.326 45.100 -0.027 0.000 0.852 36 G HN 0.401 nan 8.290 nan 0.000 0.682 37 S N -1.207 114.518 115.700 0.043 0.000 2.548 37 S HA 0.701 5.120 4.470 -0.086 0.000 0.286 37 S C -1.249 173.573 174.600 0.370 0.000 1.098 37 S CA -0.627 57.695 58.200 0.203 0.000 0.930 37 S CB 2.166 65.540 63.200 0.289 0.000 1.070 37 S HN 0.528 nan 8.310 nan 0.000 0.480 38 V N 0.876 120.970 119.914 0.300 0.000 2.588 38 V HA 0.533 4.601 4.120 -0.086 0.000 0.304 38 V C -0.612 175.535 176.094 0.088 0.000 1.042 38 V CA -0.604 61.838 62.300 0.237 0.000 0.877 38 V CB 1.301 33.199 31.823 0.125 0.000 0.996 38 V HN 1.153 nan 8.190 nan 0.000 0.425 39 C N 3.443 122.711 119.300 -0.054 0.000 2.507 39 C HA 0.861 5.269 4.460 -0.086 0.000 0.319 39 C C 0.856 175.785 174.990 -0.102 0.000 1.208 39 C CA -0.822 58.065 59.018 -0.218 0.000 1.619 39 C CB 1.184 28.570 27.740 -0.589 0.000 2.230 39 C HN 1.035 nan 8.230 nan 0.000 0.492 40 A N 2.115 124.896 122.820 -0.066 0.000 2.366 40 A HA 0.820 5.088 4.320 -0.086 0.000 0.249 40 A C 0.149 177.718 177.584 -0.025 0.000 1.084 40 A CA 0.391 52.414 52.037 -0.023 0.000 0.794 40 A CB 0.270 19.269 19.000 -0.001 0.000 1.034 40 A HN 1.707 nan 8.150 nan 0.000 0.491 41 A N -0.029 122.809 122.820 0.029 0.000 2.564 41 A HA 0.661 4.929 4.320 -0.086 0.000 0.291 41 A C -1.469 176.223 177.584 0.181 0.000 1.102 41 A CA -0.447 51.643 52.037 0.087 0.000 0.660 41 A CB 0.581 19.621 19.000 0.066 0.000 1.283 41 A HN 1.587 nan 8.150 nan 0.000 0.430 42 F N 1.062 121.050 119.950 0.064 0.000 2.482 42 F HA 0.597 5.072 4.527 -0.087 0.000 0.331 42 F C -0.540 175.315 175.800 0.092 0.000 1.115 42 F CA -0.755 57.275 58.000 0.050 0.000 0.955 42 F CB 1.645 40.653 39.000 0.013 0.000 1.136 42 F HN 0.527 nan 8.300 nan 0.000 0.452 43 D N 3.701 123.671 120.400 -0.716 0.000 2.456 43 D HA 0.117 4.705 4.640 -0.086 0.000 0.219 43 D C 1.152 176.949 176.300 -0.838 0.000 1.126 43 D CA 0.038 53.705 54.000 -0.556 0.000 0.890 43 D CB 1.016 41.644 40.800 -0.287 0.000 1.025 43 D HN 0.658 nan 8.370 nan 0.000 0.511 44 T N 0.958 115.193 114.554 -0.532 0.000 3.007 44 T HA -0.124 4.174 4.350 -0.086 0.000 0.270 44 T C 1.603 176.167 174.700 -0.226 0.000 1.107 44 T CA 0.536 62.474 62.100 -0.270 0.000 1.118 44 T CB 0.013 68.855 68.868 -0.043 0.000 0.889 44 T HN 0.164 nan 8.240 nan 0.000 0.506 45 K N 1.412 121.637 120.400 -0.291 0.000 2.217 45 K HA -0.041 4.227 4.320 -0.086 0.000 0.202 45 K C 2.114 178.617 176.600 -0.162 0.000 1.051 45 K CA 1.721 57.882 56.287 -0.210 0.000 0.952 45 K CB -0.236 32.118 32.500 -0.244 0.000 0.736 45 K HN 0.707 nan 8.250 nan 0.000 0.453 46 T N -5.476 108.956 114.554 -0.204 0.000 2.975 46 T HA 0.221 4.519 4.350 -0.086 0.000 0.261 46 T C 1.183 175.815 174.700 -0.113 0.000 0.984 46 T CA 0.662 62.687 62.100 -0.125 0.000 0.911 46 T CB 0.777 69.591 68.868 -0.091 0.000 1.127 46 T HN 0.199 nan 8.240 nan 0.000 0.514 47 G N 1.696 110.367 108.800 -0.215 0.000 2.179 47 G HA2 -0.200 3.708 3.960 -0.086 0.000 0.260 47 G HA3 -0.200 3.708 3.960 -0.086 0.000 0.260 47 G C -0.087 174.761 174.900 -0.087 0.000 0.977 47 G CA 0.230 45.280 45.100 -0.082 0.000 0.641 47 G HN 0.642 nan 8.290 nan 0.000 0.533 48 L N 1.373 122.443 121.223 -0.255 0.000 2.334 48 L HA 0.538 4.826 4.340 -0.086 0.000 0.277 48 L C 1.074 177.819 176.870 -0.209 0.000 1.075 48 L CA -1.224 53.519 54.840 -0.162 0.000 0.804 48 L CB 0.771 42.743 42.059 -0.144 0.000 1.174 48 L HN 0.043 nan 8.230 nan 0.000 0.438 49 R N 2.254 122.722 120.500 -0.054 0.000 2.594 49 R HA 0.453 4.741 4.340 -0.086 0.000 0.272 49 R C -0.417 175.795 176.300 -0.147 0.000 1.074 49 R CA -0.270 55.838 56.100 0.013 0.000 1.105 49 R CB 1.006 31.336 30.300 0.049 0.000 1.008 49 R HN 0.529 nan 8.270 nan 0.000 0.472 50 V N -2.610 117.278 119.914 -0.045 0.000 3.114 50 V HA 0.872 4.940 4.120 -0.086 0.000 0.308 50 V C -0.737 175.356 176.094 -0.001 0.000 1.168 50 V CA -1.278 61.001 62.300 -0.036 0.000 1.015 50 V CB 2.132 33.969 31.823 0.025 0.000 1.050 50 V HN 0.865 nan 8.190 nan 0.000 0.433 51 A N 1.826 124.655 122.820 0.014 0.000 2.324 51 A HA 0.940 5.208 4.320 -0.086 0.000 0.330 51 A C -0.719 176.886 177.584 0.035 0.000 1.165 51 A CA -0.749 51.305 52.037 0.028 0.000 0.813 51 A CB 1.696 20.723 19.000 0.045 0.000 1.197 51 A HN 1.518 nan 8.150 nan 0.000 0.484 52 V N 2.111 122.067 119.914 0.070 0.000 2.588 52 V HA 0.476 4.545 4.120 -0.086 0.000 0.304 52 V C -0.169 176.120 176.094 0.325 0.000 1.042 52 V CA -0.688 61.706 62.300 0.156 0.000 0.877 52 V CB 1.852 33.792 31.823 0.196 0.000 0.996 52 V HN 0.917 nan 8.190 nan 0.000 0.425 53 K N 3.666 124.195 120.400 0.215 0.000 2.323 53 K HA 0.486 4.754 4.320 -0.086 0.000 0.259 53 K C -0.713 175.812 176.600 -0.125 0.000 0.947 53 K CA -0.759 55.611 56.287 0.138 0.000 0.819 53 K CB 1.562 34.090 32.500 0.046 0.000 1.109 53 K HN 0.638 nan 8.250 nan 0.000 0.429 54 K N 6.392 126.549 120.400 -0.406 0.000 2.253 54 K HA 0.234 4.502 4.320 -0.086 0.000 0.277 54 K C -0.279 175.928 176.600 -0.656 0.000 1.053 54 K CA -0.519 55.173 56.287 -0.993 0.000 0.892 54 K CB 0.570 32.156 32.500 -1.523 0.000 1.102 54 K HN 0.606 nan 8.250 nan 0.000 0.469 55 L N 2.766 123.589 121.223 -0.666 0.000 2.456 55 L HA 0.019 4.308 4.340 -0.086 0.000 0.272 55 L C 0.711 177.181 176.870 -0.666 0.000 1.189 55 L CA 0.044 54.527 54.840 -0.594 0.000 0.846 55 L CB 1.081 42.732 42.059 -0.679 0.000 1.111 55 L HN 0.655 nan 8.230 nan 0.000 0.475 56 S N 4.604 119.944 115.700 -0.599 0.000 2.430 56 S HA 0.274 4.692 4.470 -0.086 0.000 0.289 56 S C 0.445 174.742 174.600 -0.506 0.000 1.143 56 S CA -0.602 57.353 58.200 -0.408 0.000 1.067 56 S CB 0.112 63.246 63.200 -0.109 0.000 0.964 56 S HN 0.678 nan 8.310 nan 0.000 0.485 57 R N 2.773 123.010 120.500 -0.439 0.000 3.264 57 R HA -0.099 4.189 4.340 -0.086 0.000 0.251 57 R C -1.966 174.022 176.300 -0.519 0.000 0.971 57 R CA 0.654 56.504 56.100 -0.417 0.000 0.658 57 R CB -1.823 28.257 30.300 -0.366 0.000 1.095 57 R HN 0.607 nan 8.270 nan 0.000 0.443 58 P HA -0.154 nan 4.420 nan 0.000 0.218 58 P C 0.339 177.113 177.300 -0.877 0.000 1.149 58 P CA 1.429 63.896 63.100 -1.054 0.000 0.817 58 P CB 0.111 30.909 31.700 -1.503 0.000 0.785 59 F N -0.675 119.163 119.950 -0.187 0.000 2.818 59 F HA 0.375 4.850 4.527 -0.086 0.000 0.369 59 F C 1.807 177.543 175.800 -0.106 0.000 1.327 59 F CA -0.346 57.595 58.000 -0.098 0.000 1.211 59 F CB -0.177 38.755 39.000 -0.113 0.000 1.036 59 F HN -0.211 nan 8.300 nan 0.000 0.510 60 Q N 0.311 120.058 119.800 -0.088 0.000 2.408 60 Q HA 0.148 4.436 4.340 -0.086 0.000 0.205 60 Q C 0.486 176.445 176.000 -0.067 0.000 0.919 60 Q CA 0.445 56.162 55.803 -0.144 0.000 0.932 60 Q CB 0.642 29.177 28.738 -0.337 0.000 1.058 60 Q HN 0.445 nan 8.270 nan 0.000 0.517 61 S N -2.068 113.645 115.700 0.023 0.000 2.596 61 S HA 0.347 4.765 4.470 -0.086 0.000 0.270 61 S C 0.556 175.248 174.600 0.154 0.000 1.155 61 S CA -0.790 57.465 58.200 0.091 0.000 0.827 61 S CB 0.383 63.651 63.200 0.113 0.000 1.130 61 S HN 0.091 nan 8.310 nan 0.000 0.467 62 I N 0.837 121.499 120.570 0.153 0.000 2.194 62 I HA -0.170 3.949 4.170 -0.086 0.000 0.246 62 I C 2.082 178.240 176.117 0.069 0.000 1.093 62 I CA 1.302 62.719 61.300 0.195 0.000 1.355 62 I CB -0.243 37.882 38.000 0.207 0.000 1.046 62 I HN 0.620 nan 8.210 nan 0.000 0.413 63 I N 0.203 120.808 120.570 0.058 0.000 2.406 63 I HA -0.248 3.870 4.170 -0.086 0.000 0.249 63 I C 2.527 178.606 176.117 -0.064 0.000 1.122 63 I CA 1.695 62.976 61.300 -0.032 0.000 1.431 63 I CB -0.828 37.161 38.000 -0.018 0.000 1.087 63 I HN 0.335 nan 8.210 nan 0.000 0.424 64 H N 0.309 119.361 119.070 -0.029 0.000 2.353 64 H HA -0.088 4.417 4.556 -0.085 0.000 0.300 64 H C 2.132 177.451 175.328 -0.015 0.000 1.090 64 H CA 1.534 57.603 56.048 0.034 0.000 1.327 64 H CB 0.300 30.067 29.762 0.008 0.000 1.383 64 H HN 0.349 nan 8.280 nan 0.000 0.508 65 A N 1.305 124.181 122.820 0.093 0.000 1.855 65 A HA -0.183 4.085 4.320 -0.086 0.000 0.215 65 A C 2.365 179.839 177.584 -0.184 0.000 1.191 65 A CA 1.696 53.816 52.037 0.138 0.000 0.613 65 A CB -0.449 18.744 19.000 0.321 0.000 0.829 65 A HN 0.304 nan 8.150 nan 0.000 0.442 66 K N -0.455 119.495 120.400 -0.749 0.000 2.074 66 K HA -0.182 4.086 4.320 -0.086 0.000 0.209 66 K C 2.241 178.566 176.600 -0.459 0.000 1.048 66 K CA 1.751 57.302 56.287 -1.227 0.000 0.926 66 K CB -0.181 31.695 32.500 -1.039 0.000 0.713 66 K HN 0.411 nan 8.250 nan 0.000 0.444 67 R N -0.510 119.842 120.500 -0.247 0.000 2.148 67 R HA -0.047 4.241 4.340 -0.086 0.000 0.227 67 R C 2.154 178.460 176.300 0.011 0.000 1.103 67 R CA 1.556 57.572 56.100 -0.139 0.000 0.983 67 R CB -0.109 30.034 30.300 -0.262 0.000 0.874 67 R HN 0.276 nan 8.270 nan 0.000 0.451 68 T N 0.039 114.650 114.554 0.095 0.000 2.770 68 T HA -0.172 4.126 4.350 -0.086 0.000 0.263 68 T C 1.406 176.214 174.700 0.180 0.000 1.039 68 T CA 1.163 63.347 62.100 0.141 0.000 1.142 68 T CB -0.367 68.471 68.868 -0.051 0.000 0.868 68 T HN 0.319 nan 8.240 nan 0.000 0.435 69 Y N 2.300 122.655 120.300 0.091 0.000 2.097 69 Y HA -0.207 4.290 4.550 -0.087 0.000 0.282 69 Y C 2.759 178.744 175.900 0.142 0.000 1.152 69 Y CA 1.862 60.068 58.100 0.177 0.000 1.136 69 Y CB -0.138 38.452 38.460 0.216 0.000 0.975 69 Y HN -0.022 nan 8.280 nan 0.000 0.498 70 R N 0.547 121.104 120.500 0.094 0.000 2.091 70 R HA -0.247 4.041 4.340 -0.086 0.000 0.238 70 R C 2.325 178.633 176.300 0.014 0.000 1.136 70 R CA 2.072 58.192 56.100 0.034 0.000 0.959 70 R CB -0.488 29.848 30.300 0.060 0.000 0.856 70 R HN 0.590 nan 8.270 nan 0.000 0.437 71 E N 0.419 120.643 120.200 0.041 0.000 2.047 71 E HA -0.192 4.107 4.350 -0.086 0.000 0.191 71 E C 2.140 178.755 176.600 0.025 0.000 0.987 71 E CA 1.101 57.528 56.400 0.045 0.000 0.799 71 E CB -0.127 29.630 29.700 0.094 0.000 0.752 71 E HN 0.415 nan 8.360 nan 0.000 0.449 72 L N 0.550 121.791 121.223 0.029 0.000 2.012 72 L HA -0.219 4.070 4.340 -0.086 0.000 0.210 72 L C 2.846 179.741 176.870 0.042 0.000 1.073 72 L CA 1.436 56.295 54.840 0.031 0.000 0.748 72 L CB -0.279 41.819 42.059 0.065 0.000 0.891 72 L HN 0.215 nan 8.230 nan 0.000 0.431 73 R N -0.717 119.767 120.500 -0.026 0.000 2.083 73 R HA -0.235 4.053 4.340 -0.086 0.000 0.237 73 R C 2.152 178.629 176.300 0.295 0.000 1.137 73 R CA 1.623 57.791 56.100 0.114 0.000 0.951 73 R CB -0.562 29.699 30.300 -0.065 0.000 0.851 73 R HN 0.225 nan 8.270 nan 0.000 0.434 74 L N 1.255 122.531 121.223 0.088 0.000 1.990 74 L HA -0.200 4.088 4.340 -0.086 0.000 0.213 74 L C 2.091 178.959 176.870 -0.004 0.000 1.072 74 L CA 1.755 56.522 54.840 -0.122 0.000 0.755 74 L CB -0.527 41.416 42.059 -0.193 0.000 0.889 74 L HN 0.176 nan 8.230 nan 0.000 0.432 75 L N -1.173 120.071 121.223 0.034 0.000 2.156 75 L HA -0.183 4.106 4.340 -0.086 0.000 0.208 75 L C 2.487 179.426 176.870 0.115 0.000 1.095 75 L CA 1.021 55.890 54.840 0.048 0.000 0.770 75 L CB -0.491 41.584 42.059 0.026 0.000 0.914 75 L HN 0.252 nan 8.230 nan 0.000 0.439 76 K N -0.812 119.685 120.400 0.161 0.000 2.217 76 K HA -0.127 4.141 4.320 -0.086 0.000 0.202 76 K C 1.821 178.459 176.600 0.064 0.000 1.051 76 K CA 0.997 57.383 56.287 0.164 0.000 0.952 76 K CB 0.013 32.610 32.500 0.161 0.000 0.736 76 K HN 0.367 nan 8.250 nan 0.000 0.453 77 H N -0.888 118.264 119.070 0.136 0.000 2.525 77 H HA 0.140 4.644 4.556 -0.086 0.000 0.275 77 H C 0.082 175.501 175.328 0.152 0.000 0.984 77 H CA 0.322 56.464 56.048 0.156 0.000 1.264 77 H CB 0.318 30.224 29.762 0.241 0.000 1.432 77 H HN -0.067 nan 8.280 nan 0.000 0.549 78 M N 1.790 121.513 119.600 0.206 0.000 2.193 78 M HA 0.168 4.596 4.480 -0.086 0.000 0.342 78 M C -0.625 175.768 176.300 0.155 0.000 1.413 78 M CA 0.427 55.862 55.300 0.224 0.000 1.191 78 M CB -0.021 32.644 32.600 0.109 0.000 1.633 78 M HN 0.098 nan 8.290 nan 0.000 0.458 79 K N 3.159 123.654 120.400 0.158 0.000 2.675 79 K HA 0.412 4.680 4.320 -0.086 0.000 0.224 79 K C -0.945 175.554 176.600 -0.168 0.000 1.003 79 K CA -0.450 55.849 56.287 0.020 0.000 1.034 79 K CB 1.618 34.159 32.500 0.068 0.000 1.218 79 K HN 0.565 nan 8.250 nan 0.000 0.507 80 H N 1.270 120.118 119.070 -0.371 0.000 3.112 80 H HA 0.056 4.561 4.556 -0.085 0.000 0.347 80 H C -0.171 174.974 175.328 -0.305 0.000 1.188 80 H CA -0.291 55.442 56.048 -0.525 0.000 1.240 80 H CB 1.605 30.727 29.762 -1.068 0.000 1.920 80 H HN 0.493 nan 8.280 nan 0.000 0.535 81 E N 2.059 122.001 120.200 -0.431 0.000 2.160 81 E HA -0.150 4.148 4.350 -0.086 0.000 0.195 81 E C 0.392 176.947 176.600 -0.075 0.000 0.991 81 E CA 1.656 57.926 56.400 -0.216 0.000 0.810 81 E CB 0.096 29.653 29.700 -0.238 0.000 0.742 81 E HN 0.514 nan 8.360 nan 0.000 0.466 82 N N -0.236 118.545 118.700 0.136 0.000 2.279 82 N HA 0.117 4.805 4.740 -0.086 0.000 0.226 82 N C -1.286 174.195 175.510 -0.048 0.000 1.126 82 N CA -0.196 52.869 53.050 0.025 0.000 0.846 82 N CB 1.199 39.669 38.487 -0.028 0.000 1.050 82 N HN -0.142 nan 8.380 nan 0.000 0.502 83 V N 1.048 120.939 119.914 -0.038 0.000 2.709 83 V HA 0.305 4.373 4.120 -0.086 0.000 0.308 83 V C 0.009 176.080 176.094 -0.039 0.000 1.062 83 V CA -1.135 61.122 62.300 -0.071 0.000 0.901 83 V CB 2.545 34.311 31.823 -0.095 0.000 1.003 83 V HN 0.144 nan 8.190 nan 0.000 0.425 84 I N 3.014 123.566 120.570 -0.030 0.000 2.752 84 I HA 0.490 4.608 4.170 -0.086 0.000 0.287 84 I C 0.797 176.918 176.117 0.007 0.000 1.188 84 I CA 1.067 62.362 61.300 -0.008 0.000 1.427 84 I CB 0.643 38.640 38.000 -0.005 0.000 1.365 84 I HN 0.832 nan 8.210 nan 0.000 0.585 85 G N 6.634 115.451 108.800 0.029 0.000 2.866 85 G HA2 0.632 4.541 3.960 -0.086 0.000 0.289 85 G HA3 0.632 4.541 3.960 -0.086 0.000 0.289 85 G C -1.617 173.331 174.900 0.079 0.000 1.396 85 G CA -0.887 44.247 45.100 0.056 0.000 0.848 85 G HN 0.560 nan 8.290 nan 0.000 0.515 86 L N 0.234 121.532 121.223 0.125 0.000 2.329 86 L HA 0.450 4.738 4.340 -0.086 0.000 0.279 86 L C 0.836 177.850 176.870 0.241 0.000 1.014 86 L CA -0.708 54.210 54.840 0.131 0.000 0.814 86 L CB 2.174 44.255 42.059 0.037 0.000 1.257 86 L HN 0.414 nan 8.230 nan 0.000 0.424 87 L N 0.574 121.918 121.223 0.201 0.000 2.307 87 L HA 0.251 4.539 4.340 -0.086 0.000 0.211 87 L C 0.013 177.090 176.870 0.343 0.000 1.099 87 L CA 0.711 55.708 54.840 0.263 0.000 0.816 87 L CB 0.094 42.275 42.059 0.205 0.000 0.952 87 L HN 0.655 nan 8.230 nan 0.000 0.455 88 D N -1.885 118.601 120.400 0.144 0.000 2.653 88 D HA 0.443 5.031 4.640 -0.086 0.000 0.258 88 D C -1.687 174.417 176.300 -0.327 0.000 1.252 88 D CA -0.250 53.786 54.000 0.060 0.000 0.777 88 D CB 2.578 43.594 40.800 0.360 0.000 1.339 88 D HN -0.297 nan 8.370 nan 0.000 0.422 89 V N 2.485 122.178 119.914 -0.369 0.000 2.789 89 V HA 0.823 4.892 4.120 -0.086 0.000 0.300 89 V C -1.877 174.217 176.094 -0.001 0.000 1.184 89 V CA -0.503 61.610 62.300 -0.312 0.000 0.930 89 V CB 1.029 32.559 31.823 -0.487 0.000 1.041 89 V HN 0.567 nan 8.190 nan 0.000 0.430 90 F N 2.880 122.880 119.950 0.084 0.000 2.662 90 F HA 0.936 5.412 4.527 -0.085 0.000 0.312 90 F C -0.734 175.256 175.800 0.316 0.000 1.113 90 F CA -0.615 57.494 58.000 0.183 0.000 0.951 90 F CB 1.757 40.862 39.000 0.175 0.000 1.344 90 F HN 0.568 nan 8.300 nan 0.000 0.462 91 T N 1.183 116.105 114.554 0.613 0.000 2.900 91 T HA 0.524 4.822 4.350 -0.086 0.000 0.295 91 T C -2.375 172.613 174.700 0.480 0.000 1.044 91 T CA -1.921 60.538 62.100 0.598 0.000 0.995 91 T CB 1.907 71.175 68.868 0.667 0.000 1.072 91 T HN 0.475 nan 8.240 nan 0.000 0.473 92 P HA 0.160 nan 4.420 nan 0.000 0.218 92 P C 0.272 177.440 177.300 -0.220 0.000 1.149 92 P CA 0.342 63.302 63.100 -0.233 0.000 0.817 92 P CB -0.152 31.534 31.700 -0.024 0.000 0.785 93 A N 0.335 123.211 122.820 0.094 0.000 2.555 93 A HA -0.010 4.258 4.320 -0.086 0.000 0.233 93 A C 1.183 178.829 177.584 0.103 0.000 1.060 93 A CA 0.332 52.455 52.037 0.143 0.000 0.759 93 A CB -0.058 19.163 19.000 0.369 0.000 0.995 93 A HN 0.107 nan 8.150 nan 0.000 0.506 94 R N 0.207 120.747 120.500 0.067 0.000 2.334 94 R HA 0.164 4.452 4.340 -0.086 0.000 0.212 94 R C 0.006 176.373 176.300 0.112 0.000 0.897 94 R CA 0.847 56.988 56.100 0.068 0.000 1.056 94 R CB 0.172 30.485 30.300 0.021 0.000 1.046 94 R HN 0.860 nan 8.270 nan 0.000 0.513 95 S N -1.474 114.270 115.700 0.074 0.000 2.587 95 S HA 0.124 4.543 4.470 -0.086 0.000 0.269 95 S C 0.211 174.573 174.600 -0.397 0.000 1.154 95 S CA -0.911 57.244 58.200 -0.075 0.000 0.824 95 S CB 1.094 64.254 63.200 -0.066 0.000 1.118 95 S HN -0.021 nan 8.310 nan 0.000 0.462 96 L N 1.648 122.398 121.223 -0.788 0.000 2.081 96 L HA -0.087 4.201 4.340 -0.086 0.000 0.212 96 L C 2.532 179.220 176.870 -0.303 0.000 1.080 96 L CA 2.449 56.776 54.840 -0.854 0.000 0.754 96 L CB -1.021 40.630 42.059 -0.681 0.000 0.893 96 L HN 0.865 nan 8.230 nan 0.000 0.433 97 E N 0.570 120.655 120.200 -0.192 0.000 2.153 97 E HA -0.255 4.044 4.350 -0.086 0.000 0.194 97 E C 1.442 178.019 176.600 -0.038 0.000 0.988 97 E CA 1.517 57.862 56.400 -0.092 0.000 0.811 97 E CB -0.657 29.001 29.700 -0.070 0.000 0.746 97 E HN 0.869 nan 8.360 nan 0.000 0.466 98 E N 0.018 120.212 120.200 -0.010 0.000 2.419 98 E HA 0.096 4.394 4.350 -0.086 0.000 0.190 98 E C -0.329 176.349 176.600 0.131 0.000 1.040 98 E CA -0.560 55.865 56.400 0.042 0.000 0.900 98 E CB -0.362 29.358 29.700 0.033 0.000 1.054 98 E HN -0.004 nan 8.360 nan 0.000 0.462 99 F N 2.061 121.971 119.950 -0.067 0.000 2.404 99 F HA 0.329 4.804 4.527 -0.086 0.000 0.359 99 F C -0.090 175.741 175.800 0.050 0.000 1.134 99 F CA -0.848 57.154 58.000 0.004 0.000 1.160 99 F CB 0.374 39.321 39.000 -0.089 0.000 1.186 99 F HN -0.116 nan 8.300 nan 0.000 0.526 100 N N 2.443 121.074 118.700 -0.115 0.000 2.036 100 N HA 0.104 4.792 4.740 -0.086 0.000 0.228 100 N C -1.532 173.889 175.510 -0.148 0.000 1.368 100 N CA -0.202 52.798 53.050 -0.083 0.000 0.846 100 N CB 0.566 39.034 38.487 -0.032 0.000 1.145 100 N HN 0.391 nan 8.380 nan 0.000 0.502 101 D N 0.358 120.660 120.400 -0.164 0.000 2.756 101 D HA 0.412 5.000 4.640 -0.086 0.000 0.226 101 D C -1.111 175.129 176.300 -0.100 0.000 1.186 101 D CA -0.306 53.571 54.000 -0.205 0.000 0.845 101 D CB 3.236 43.991 40.800 -0.076 0.000 1.610 101 D HN -0.300 nan 8.370 nan 0.000 0.465 102 V N 1.932 121.659 119.914 -0.311 0.000 2.733 102 V HA 0.376 4.444 4.120 -0.086 0.000 0.306 102 V C -1.510 174.321 176.094 -0.438 0.000 1.084 102 V CA -0.691 61.514 62.300 -0.158 0.000 0.905 102 V CB 1.721 33.463 31.823 -0.135 0.000 1.010 102 V HN 0.443 nan 8.190 nan 0.000 0.424 103 Y N 4.359 124.345 120.300 -0.524 0.000 2.391 103 Y HA 0.715 5.214 4.550 -0.086 0.000 0.341 103 Y C -0.187 175.331 175.900 -0.637 0.000 0.965 103 Y CA -0.799 56.877 58.100 -0.707 0.000 1.067 103 Y CB 1.958 39.647 38.460 -1.286 0.000 1.199 103 Y HN 0.421 nan 8.280 nan 0.000 0.450 104 L N 4.106 125.195 121.223 -0.223 0.000 2.329 104 L HA 0.774 5.062 4.340 -0.086 0.000 0.279 104 L C -0.897 175.925 176.870 -0.081 0.000 1.014 104 L CA -1.174 53.568 54.840 -0.162 0.000 0.814 104 L CB 1.595 43.592 42.059 -0.104 0.000 1.257 104 L HN 0.300 nan 8.230 nan 0.000 0.424 105 V N 1.464 121.341 119.914 -0.062 0.000 2.495 105 V HA 0.618 4.686 4.120 -0.086 0.000 0.298 105 V C -0.047 176.073 176.094 0.042 0.000 1.031 105 V CA -0.364 61.937 62.300 0.001 0.000 0.871 105 V CB 1.874 33.713 31.823 0.028 0.000 0.988 105 V HN 0.842 nan 8.190 nan 0.000 0.432 106 T N 1.679 116.269 114.554 0.059 0.000 2.883 106 T HA 0.462 4.761 4.350 -0.086 0.000 0.296 106 T C -0.778 173.992 174.700 0.118 0.000 1.117 106 T CA -0.529 61.628 62.100 0.094 0.000 1.006 106 T CB 1.270 70.185 68.868 0.078 0.000 1.191 106 T HN 0.887 nan 8.240 nan 0.000 0.508 107 H N 1.725 120.826 119.070 0.051 0.000 2.928 107 H HA 0.352 4.856 4.556 -0.087 0.000 0.338 107 H C 0.093 175.449 175.328 0.045 0.000 1.047 107 H CA -0.168 55.910 56.048 0.049 0.000 1.435 107 H CB 0.378 30.164 29.762 0.040 0.000 1.428 107 H HN 0.380 nan 8.280 nan 0.000 0.590 108 L N 5.208 126.380 121.223 -0.084 0.000 2.455 108 L HA -0.050 4.238 4.340 -0.086 0.000 0.272 108 L C 0.292 177.262 176.870 0.166 0.000 1.174 108 L CA 0.448 55.305 54.840 0.028 0.000 0.869 108 L CB 0.417 42.462 42.059 -0.023 0.000 1.130 108 L HN 0.852 nan 8.230 nan 0.000 0.474 109 M N 2.690 122.366 119.600 0.127 0.000 2.740 109 M HA 0.308 4.736 4.480 -0.086 0.000 0.253 109 M C 1.534 177.880 176.300 0.076 0.000 1.341 109 M CA 0.922 56.291 55.300 0.115 0.000 1.176 109 M CB -0.487 32.163 32.600 0.084 0.000 1.310 109 M HN 0.851 nan 8.290 nan 0.000 0.531 110 G N 1.044 109.879 108.800 0.058 0.000 2.317 110 G HA2 -0.144 3.764 3.960 -0.086 0.000 0.227 110 G HA3 -0.144 3.764 3.960 -0.086 0.000 0.227 110 G C 0.255 175.177 174.900 0.037 0.000 1.042 110 G CA 0.350 45.477 45.100 0.045 0.000 0.623 110 G HN 0.884 nan 8.290 nan 0.000 0.509 111 A N -0.040 122.801 122.820 0.036 0.000 2.594 111 A HA 0.687 4.955 4.320 -0.086 0.000 0.295 111 A C -0.709 176.886 177.584 0.017 0.000 1.071 111 A CA 0.462 52.515 52.037 0.027 0.000 0.685 111 A CB 1.357 20.376 19.000 0.031 0.000 1.285 111 A HN 0.968 nan 8.150 nan 0.000 0.405 112 D N 0.129 120.533 120.400 0.007 0.000 2.487 112 D HA 0.404 4.992 4.640 -0.086 0.000 0.262 112 D C 0.956 177.246 176.300 -0.017 0.000 1.130 112 D CA -0.670 53.324 54.000 -0.010 0.000 1.038 112 D CB 0.380 41.170 40.800 -0.017 0.000 1.142 112 D HN 0.322 nan 8.370 nan 0.000 0.575 113 L N 0.567 121.765 121.223 -0.042 0.000 2.042 113 L HA -0.165 4.123 4.340 -0.086 0.000 0.210 113 L C 1.588 178.440 176.870 -0.031 0.000 1.076 113 L CA 1.794 56.603 54.840 -0.050 0.000 0.749 113 L CB -1.152 40.852 42.059 -0.092 0.000 0.893 113 L HN 0.365 nan 8.230 nan 0.000 0.432 114 N N 0.286 118.972 118.700 -0.023 0.000 2.060 114 N HA -0.256 4.432 4.740 -0.086 0.000 0.195 114 N C 1.528 177.047 175.510 0.015 0.000 1.028 114 N CA 2.131 55.185 53.050 0.006 0.000 0.861 114 N CB -0.936 37.562 38.487 0.017 0.000 1.029 114 N HN 0.607 nan 8.380 nan 0.000 0.428 115 N N 0.646 119.354 118.700 0.013 0.000 2.149 115 N HA -0.045 4.644 4.740 -0.086 0.000 0.188 115 N C 1.582 177.109 175.510 0.029 0.000 1.019 115 N CA 0.603 53.666 53.050 0.022 0.000 0.857 115 N CB 0.038 38.538 38.487 0.021 0.000 0.997 115 N HN 0.157 nan 8.380 nan 0.000 0.426 116 I N 0.399 120.985 120.570 0.028 0.000 2.500 116 I HA -0.087 4.031 4.170 -0.086 0.000 0.252 116 I C 1.773 177.915 176.117 0.041 0.000 1.142 116 I CA 0.921 62.248 61.300 0.044 0.000 1.451 116 I CB -0.277 37.752 38.000 0.049 0.000 1.093 116 I HN 0.026 nan 8.210 nan 0.000 0.430 117 V N 0.112 120.036 119.914 0.016 0.000 2.685 117 V HA -0.011 4.058 4.120 -0.086 0.000 0.244 117 V C 0.858 176.968 176.094 0.027 0.000 1.054 117 V CA 0.274 62.580 62.300 0.009 0.000 1.076 117 V CB -0.396 31.418 31.823 -0.014 0.000 0.725 117 V HN 0.389 nan 8.190 nan 0.000 0.467 118 K N 1.062 121.481 120.400 0.031 0.000 3.257 118 K HA -0.226 4.042 4.320 -0.086 0.000 0.270 118 K C 0.704 177.327 176.600 0.038 0.000 0.984 118 K CA 0.536 56.845 56.287 0.036 0.000 0.739 118 K CB -1.957 30.564 32.500 0.036 0.000 1.351 118 K HN 0.726 nan 8.250 nan 0.000 0.463 119 S N -2.669 113.057 115.700 0.044 0.000 3.270 119 S HA -0.309 4.109 4.470 -0.086 0.000 0.330 119 S C 0.388 175.008 174.600 0.033 0.000 1.222 119 S CA 1.766 59.993 58.200 0.046 0.000 0.971 119 S CB -0.871 62.362 63.200 0.055 0.000 1.007 119 S HN 0.651 nan 8.310 nan 0.000 0.614 120 Q N 1.591 121.409 119.800 0.030 0.000 2.227 120 Q HA 0.585 4.873 4.340 -0.086 0.000 0.245 120 Q C -0.084 175.931 176.000 0.025 0.000 0.926 120 Q CA -0.403 55.417 55.803 0.028 0.000 0.895 120 Q CB 0.750 29.509 28.738 0.035 0.000 1.230 120 Q HN 0.399 nan 8.270 nan 0.000 0.450 121 K N 2.338 122.754 120.400 0.027 0.000 2.416 121 K HA 0.197 4.465 4.320 -0.086 0.000 0.283 121 K C -0.667 175.959 176.600 0.042 0.000 1.037 121 K CA 0.000 56.305 56.287 0.030 0.000 0.995 121 K CB 0.217 32.736 32.500 0.032 0.000 0.938 121 K HN 0.552 nan 8.250 nan 0.000 0.475 122 L N 2.599 123.844 121.223 0.037 0.000 2.399 122 L HA 0.293 4.581 4.340 -0.086 0.000 0.265 122 L C 0.885 177.815 176.870 0.099 0.000 1.089 122 L CA -1.033 53.850 54.840 0.071 0.000 0.802 122 L CB 1.159 43.210 42.059 -0.013 0.000 1.180 122 L HN 0.706 nan 8.230 nan 0.000 0.454 123 T N -3.435 111.205 114.554 0.143 0.000 2.932 123 T HA -0.039 4.260 4.350 -0.086 0.000 0.312 123 T C 0.738 175.528 174.700 0.149 0.000 1.071 123 T CA -0.363 61.813 62.100 0.128 0.000 1.128 123 T CB 0.869 69.806 68.868 0.116 0.000 0.984 123 T HN 0.718 nan 8.240 nan 0.000 0.549 124 D N 0.746 121.222 120.400 0.126 0.000 2.190 124 D HA -0.161 4.427 4.640 -0.086 0.000 0.200 124 D C 1.583 177.971 176.300 0.146 0.000 0.992 124 D CA 1.471 55.560 54.000 0.149 0.000 0.854 124 D CB -0.105 40.776 40.800 0.135 0.000 0.936 124 D HN 0.659 nan 8.370 nan 0.000 0.462 125 D N -1.599 118.884 120.400 0.138 0.000 2.149 125 D HA -0.134 4.454 4.640 -0.086 0.000 0.201 125 D C 1.722 178.191 176.300 0.281 0.000 0.972 125 D CA 0.741 54.839 54.000 0.162 0.000 0.835 125 D CB -0.180 40.680 40.800 0.100 0.000 0.966 125 D HN 0.519 nan 8.370 nan 0.000 0.476 126 H N 0.159 119.312 119.070 0.138 0.000 2.363 126 H HA -0.052 4.453 4.556 -0.085 0.000 0.301 126 H C 2.189 177.633 175.328 0.193 0.000 1.074 126 H CA 0.531 56.676 56.048 0.163 0.000 1.354 126 H CB 0.421 30.252 29.762 0.114 0.000 1.397 126 H HN -0.132 nan 8.280 nan 0.000 0.516 127 V N 1.045 121.108 119.914 0.247 0.000 2.332 127 V HA -0.288 3.780 4.120 -0.086 0.000 0.248 127 V C 2.299 178.547 176.094 0.256 0.000 1.055 127 V CA 1.979 64.385 62.300 0.175 0.000 1.038 127 V CB -0.528 31.399 31.823 0.175 0.000 0.651 127 V HN 0.511 nan 8.190 nan 0.000 0.450 128 Q N -1.194 118.750 119.800 0.240 0.000 2.050 128 Q HA -0.207 4.081 4.340 -0.086 0.000 0.202 128 Q C 2.175 178.409 176.000 0.389 0.000 0.980 128 Q CA 2.050 57.991 55.803 0.231 0.000 0.840 128 Q CB -0.309 28.439 28.738 0.016 0.000 0.898 128 Q HN 0.628 nan 8.270 nan 0.000 0.424 129 F N 1.018 120.980 119.950 0.020 0.000 2.126 129 F HA -0.216 4.260 4.527 -0.085 0.000 0.299 129 F C 1.690 177.449 175.800 -0.068 0.000 1.096 129 F CA 1.325 59.121 58.000 -0.341 0.000 1.255 129 F CB -0.124 38.683 39.000 -0.322 0.000 0.997 129 F HN -0.007 nan 8.300 nan 0.000 0.479 130 L N -0.628 120.592 121.223 -0.006 0.000 2.068 130 L HA -0.189 4.099 4.340 -0.086 0.000 0.204 130 L C 2.391 179.192 176.870 -0.114 0.000 1.076 130 L CA 0.488 55.240 54.840 -0.147 0.000 0.753 130 L CB -0.517 41.499 42.059 -0.072 0.000 0.910 130 L HN 0.072 nan 8.230 nan 0.000 0.439 131 I N -0.897 119.707 120.570 0.056 0.000 2.394 131 I HA -0.314 3.804 4.170 -0.086 0.000 0.251 131 I C 2.476 178.533 176.117 -0.100 0.000 1.136 131 I CA 1.505 62.850 61.300 0.076 0.000 1.425 131 I CB -1.171 37.019 38.000 0.317 0.000 1.079 131 I HN 0.285 nan 8.210 nan 0.000 0.425 132 Y N 2.323 122.456 120.300 -0.279 0.000 2.165 132 Y HA -0.283 4.216 4.550 -0.086 0.000 0.286 132 Y C 2.669 178.325 175.900 -0.406 0.000 1.155 132 Y CA 1.900 59.649 58.100 -0.584 0.000 1.164 132 Y CB -0.343 37.891 38.460 -0.377 0.000 0.978 132 Y HN 0.255 nan 8.280 nan 0.000 0.513 133 Q N -0.113 119.435 119.800 -0.421 0.000 2.079 133 Q HA -0.128 4.160 4.340 -0.086 0.000 0.200 133 Q C 2.330 178.107 176.000 -0.370 0.000 0.974 133 Q CA 1.960 57.495 55.803 -0.448 0.000 0.840 133 Q CB -0.180 28.303 28.738 -0.426 0.000 0.898 133 Q HN 0.552 nan 8.270 nan 0.000 0.430 134 I N 0.728 121.114 120.570 -0.306 0.000 2.127 134 I HA -0.326 3.792 4.170 -0.086 0.000 0.241 134 I C 2.183 178.127 176.117 -0.290 0.000 1.075 134 I CA 1.304 62.449 61.300 -0.257 0.000 1.334 134 I CB -0.411 37.471 38.000 -0.195 0.000 1.040 134 I HN 0.190 nan 8.210 nan 0.000 0.405 135 L N 0.187 121.213 121.223 -0.329 0.000 2.083 135 L HA -0.196 4.092 4.340 -0.086 0.000 0.209 135 L C 2.795 179.454 176.870 -0.350 0.000 1.083 135 L CA 1.299 55.947 54.840 -0.320 0.000 0.752 135 L CB -0.576 41.281 42.059 -0.336 0.000 0.899 135 L HN 0.197 nan 8.230 nan 0.000 0.433 136 R N 0.211 120.425 120.500 -0.475 0.000 2.081 136 R HA -0.142 4.146 4.340 -0.086 0.000 0.235 136 R C 2.284 178.417 176.300 -0.278 0.000 1.131 136 R CA 1.538 57.416 56.100 -0.370 0.000 0.960 136 R CB -0.513 29.475 30.300 -0.521 0.000 0.856 136 R HN 0.381 nan 8.270 nan 0.000 0.436 137 G N 0.781 109.385 108.800 -0.327 0.000 2.418 137 G HA2 -0.230 3.678 3.960 -0.086 0.000 0.217 137 G HA3 -0.230 3.678 3.960 -0.086 0.000 0.217 137 G C 1.453 176.134 174.900 -0.365 0.000 1.158 137 G CA 0.493 45.322 45.100 -0.453 0.000 0.771 137 G HN 0.243 nan 8.290 nan 0.000 0.545 138 L N 0.201 121.221 121.223 -0.339 0.000 2.083 138 L HA -0.067 4.221 4.340 -0.086 0.000 0.209 138 L C 2.898 179.506 176.870 -0.436 0.000 1.083 138 L CA 1.523 56.094 54.840 -0.447 0.000 0.752 138 L CB -0.262 41.529 42.059 -0.447 0.000 0.899 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 K N -0.480 119.771 120.400 -0.249 0.000 2.063 139 K HA -0.285 3.984 4.320 -0.086 0.000 0.208 139 K C 2.243 178.813 176.600 -0.050 0.000 1.048 139 K CA 1.879 58.107 56.287 -0.098 0.000 0.928 139 K CB -0.329 32.148 32.500 -0.037 0.000 0.713 139 K HN 0.190 nan 8.250 nan 0.000 0.442 140 Y N 1.388 121.539 120.300 -0.249 0.000 2.114 140 Y HA -0.194 4.303 4.550 -0.087 0.000 0.284 140 Y C 2.011 177.824 175.900 -0.145 0.000 1.143 140 Y CA 1.887 59.853 58.100 -0.222 0.000 1.135 140 Y CB -0.231 37.910 38.460 -0.532 0.000 0.980 140 Y HN -0.001 nan 8.280 nan 0.000 0.499 141 I N -0.454 120.067 120.570 -0.082 0.000 2.208 141 I HA -0.394 3.724 4.170 -0.086 0.000 0.245 141 I C 2.305 178.423 176.117 0.002 0.000 1.097 141 I CA 1.950 63.200 61.300 -0.083 0.000 1.363 141 I CB -0.609 37.354 38.000 -0.063 0.000 1.051 141 I HN 0.355 nan 8.210 nan 0.000 0.413 142 H N -0.183 118.845 119.070 -0.069 0.000 2.353 142 H HA -0.147 4.357 4.556 -0.087 0.000 0.300 142 H C 2.540 177.834 175.328 -0.057 0.000 1.090 142 H CA 1.300 57.322 56.048 -0.042 0.000 1.327 142 H CB -0.006 29.746 29.762 -0.016 0.000 1.383 142 H HN 0.398 nan 8.280 nan 0.000 0.508 143 S N 0.754 116.475 115.700 0.034 0.000 2.440 143 S HA -0.105 4.313 4.470 -0.086 0.000 0.238 143 S C 2.069 176.631 174.600 -0.063 0.000 1.010 143 S CA 0.760 58.943 58.200 -0.028 0.000 0.972 143 S CB -0.107 63.052 63.200 -0.068 0.000 0.774 143 S HN 0.425 nan 8.310 nan 0.000 0.501 144 A N 0.719 123.476 122.820 -0.105 0.000 2.278 144 A HA 0.318 4.586 4.320 -0.086 0.000 0.212 144 A C 0.819 178.415 177.584 0.021 0.000 1.213 144 A CA 0.560 52.560 52.037 -0.061 0.000 0.840 144 A CB -0.722 18.206 19.000 -0.119 0.000 0.866 144 A HN 0.516 nan 8.150 nan 0.000 0.489 145 D N -1.540 118.873 120.400 0.023 0.000 2.835 145 D HA -0.143 4.445 4.640 -0.086 0.000 0.230 145 D C -0.515 175.815 176.300 0.049 0.000 1.130 145 D CA 0.756 54.778 54.000 0.036 0.000 0.738 145 D CB -1.755 39.069 40.800 0.041 0.000 1.090 145 D HN 0.499 nan 8.370 nan 0.000 0.433 146 I N 0.900 121.499 120.570 0.047 0.000 2.404 146 I HA 0.390 4.508 4.170 -0.086 0.000 0.293 146 I C 0.640 176.816 176.117 0.098 0.000 0.992 146 I CA -0.950 60.372 61.300 0.036 0.000 1.149 146 I CB 1.496 39.473 38.000 -0.037 0.000 1.315 146 I HN -0.038 nan 8.210 nan 0.000 0.446 147 I N 5.340 125.950 120.570 0.067 0.000 2.336 147 I HA 0.165 4.283 4.170 -0.086 0.000 0.292 147 I C 1.281 177.448 176.117 0.083 0.000 0.991 147 I CA -0.521 60.840 61.300 0.102 0.000 1.227 147 I CB 1.321 39.347 38.000 0.043 0.000 1.366 147 I HN 0.694 nan 8.210 nan 0.000 0.466 148 H N 6.895 125.994 119.070 0.049 0.000 2.293 148 H HA -0.073 4.429 4.556 -0.089 0.000 0.300 148 H C 1.234 176.533 175.328 -0.047 0.000 1.082 148 H CA 2.179 58.208 56.048 -0.032 0.000 1.308 148 H CB 0.409 30.143 29.762 -0.046 0.000 1.375 148 H HN 0.653 nan 8.280 nan 0.000 0.495 149 R N -1.219 119.397 120.500 0.194 0.000 3.590 149 R HA -0.179 4.109 4.340 -0.086 0.000 0.463 149 R C -0.319 176.050 176.300 0.114 0.000 0.657 149 R CA 1.372 57.504 56.100 0.053 0.000 1.512 149 R CB -1.335 28.938 30.300 -0.045 0.000 2.154 149 R HN 0.359 nan 8.270 nan 0.000 0.409 150 D N 0.283 120.878 120.400 0.325 0.000 2.992 150 D HA 0.234 4.822 4.640 -0.086 0.000 0.372 150 D C -0.791 175.559 176.300 0.084 0.000 1.374 150 D CA -0.197 53.926 54.000 0.206 0.000 0.769 150 D CB 0.406 41.314 40.800 0.180 0.000 1.215 150 D HN 0.097 nan 8.370 nan 0.000 0.473 151 L N 2.068 123.233 121.223 -0.098 0.000 2.410 151 L HA 0.245 4.533 4.340 -0.086 0.000 0.273 151 L C 0.386 177.166 176.870 -0.151 0.000 1.144 151 L CA 0.544 55.184 54.840 -0.333 0.000 0.863 151 L CB 0.276 42.175 42.059 -0.267 0.000 1.140 151 L HN 0.198 nan 8.230 nan 0.000 0.463 152 K N 2.986 123.243 120.400 -0.240 0.000 2.548 152 K HA 0.466 4.734 4.320 -0.086 0.000 0.282 152 K C -2.779 173.586 176.600 -0.392 0.000 1.006 152 K CA -1.606 54.446 56.287 -0.392 0.000 0.892 152 K CB 1.276 33.656 32.500 -0.200 0.000 1.499 152 K HN -0.038 nan 8.250 nan 0.000 0.433 153 P HA -0.172 nan 4.420 nan 0.000 0.217 153 P C 1.217 178.419 177.300 -0.163 0.000 1.150 153 P CA 1.631 64.560 63.100 -0.285 0.000 0.832 153 P CB 0.049 31.599 31.700 -0.250 0.000 0.787 154 S N -1.616 114.007 115.700 -0.129 0.000 2.547 154 S HA -0.089 4.329 4.470 -0.086 0.000 0.235 154 S C 1.241 175.811 174.600 -0.049 0.000 0.980 154 S CA 0.926 59.088 58.200 -0.063 0.000 0.941 154 S CB -1.366 61.815 63.200 -0.032 0.000 0.763 154 S HN 0.208 nan 8.310 nan 0.000 0.532 155 N N 0.588 119.237 118.700 -0.084 0.000 2.321 155 N HA 0.415 5.103 4.740 -0.086 0.000 0.242 155 N C -1.259 174.191 175.510 -0.101 0.000 1.141 155 N CA -0.102 52.910 53.050 -0.064 0.000 0.864 155 N CB 0.375 38.820 38.487 -0.069 0.000 1.100 155 N HN 0.335 nan 8.380 nan 0.000 0.510 156 L N 0.918 122.082 121.223 -0.098 0.000 2.457 156 L HA 0.561 4.850 4.340 -0.086 0.000 0.266 156 L C -0.565 176.266 176.870 -0.065 0.000 0.979 156 L CA -0.865 53.914 54.840 -0.101 0.000 0.857 156 L CB 1.713 43.690 42.059 -0.138 0.000 1.213 156 L HN -0.043 nan 8.230 nan 0.000 0.418 157 A N 3.687 126.479 122.820 -0.047 0.000 2.363 157 A HA 0.775 5.043 4.320 -0.086 0.000 0.270 157 A C -0.308 177.263 177.584 -0.023 0.000 1.121 157 A CA -0.232 51.793 52.037 -0.020 0.000 0.800 157 A CB 0.720 19.720 19.000 -0.000 0.000 1.052 157 A HN 0.425 nan 8.150 nan 0.000 0.493 158 V N 3.351 123.264 119.914 -0.002 0.000 2.808 158 V HA 0.382 4.450 4.120 -0.086 0.000 0.308 158 V C -0.663 175.454 176.094 0.039 0.000 1.099 158 V CA -1.054 61.251 62.300 0.009 0.000 0.920 158 V CB 2.020 33.847 31.823 0.007 0.000 1.014 158 V HN 1.105 nan 8.190 nan 0.000 0.425 159 N N 1.555 120.287 118.700 0.055 0.000 2.563 159 N HA 0.366 5.054 4.740 -0.086 0.000 0.288 159 N C 0.657 176.215 175.510 0.081 0.000 1.246 159 N CA -0.802 52.291 53.050 0.071 0.000 0.946 159 N CB 0.764 39.302 38.487 0.084 0.000 1.213 159 N HN 0.609 nan 8.380 nan 0.000 0.578 160 E N -0.718 119.527 120.200 0.075 0.000 2.136 160 E HA -0.244 4.054 4.350 -0.086 0.000 0.202 160 E C -0.223 176.422 176.600 0.075 0.000 1.019 160 E CA 1.995 58.436 56.400 0.069 0.000 0.819 160 E CB -0.243 29.491 29.700 0.055 0.000 0.739 160 E HN 0.636 nan 8.360 nan 0.000 0.458 161 D N -0.564 119.885 120.400 0.081 0.000 2.344 161 D HA 0.085 4.673 4.640 -0.086 0.000 0.242 161 D C -0.156 176.252 176.300 0.178 0.000 1.159 161 D CA 0.111 54.163 54.000 0.086 0.000 0.859 161 D CB 0.343 41.184 40.800 0.069 0.000 0.925 161 D HN -0.129 nan 8.370 nan 0.000 0.510 162 S N -0.116 115.703 115.700 0.197 0.000 3.445 162 S HA -0.244 4.174 4.470 -0.086 0.000 0.319 162 S C 0.128 174.867 174.600 0.232 0.000 1.209 162 S CA 0.465 58.835 58.200 0.284 0.000 0.934 162 S CB -1.301 62.204 63.200 0.510 0.000 0.999 162 S HN 0.512 nan 8.310 nan 0.000 0.582 163 E N 0.336 120.625 120.200 0.148 0.000 2.290 163 E HA 0.476 4.774 4.350 -0.086 0.000 0.277 163 E C -0.038 176.534 176.600 -0.046 0.000 1.035 163 E CA -0.036 56.382 56.400 0.030 0.000 0.873 163 E CB 0.760 30.486 29.700 0.043 0.000 1.029 163 E HN 0.445 nan 8.360 nan 0.000 0.419 164 L N 3.250 124.394 121.223 -0.133 0.000 2.346 164 L HA 0.536 4.824 4.340 -0.086 0.000 0.274 164 L C -1.220 175.576 176.870 -0.123 0.000 1.007 164 L CA -0.610 54.152 54.840 -0.129 0.000 0.818 164 L CB 1.058 43.005 42.059 -0.187 0.000 1.284 164 L HN 0.401 nan 8.230 nan 0.000 0.424 165 K N 5.192 125.535 120.400 -0.094 0.000 2.426 165 K HA 0.548 4.816 4.320 -0.086 0.000 0.251 165 K C -1.207 175.338 176.600 -0.091 0.000 0.941 165 K CA -0.693 55.543 56.287 -0.085 0.000 0.808 165 K CB 2.631 35.100 32.500 -0.053 0.000 1.265 165 K HN 0.507 nan 8.250 nan 0.000 0.432 166 I N 3.597 124.107 120.570 -0.100 0.000 2.519 166 I HA 0.233 4.351 4.170 -0.086 0.000 0.287 166 I C -0.164 175.924 176.117 -0.049 0.000 1.047 166 I CA -0.596 60.644 61.300 -0.100 0.000 1.381 166 I CB 0.469 38.397 38.000 -0.120 0.000 1.417 166 I HN 0.292 nan 8.210 nan 0.000 0.540 167 L N 4.306 125.516 121.223 -0.022 0.000 2.330 167 L HA 0.342 4.631 4.340 -0.086 0.000 0.271 167 L C 0.658 177.541 176.870 0.022 0.000 1.013 167 L CA -0.787 54.051 54.840 -0.003 0.000 0.816 167 L CB 1.615 43.675 42.059 0.003 0.000 1.287 167 L HN 0.600 nan 8.230 nan 0.000 0.435 168 D N 0.766 121.074 120.400 -0.152 0.000 2.110 168 D HA -0.037 4.552 4.640 -0.086 0.000 0.202 168 D C -0.003 175.853 176.300 -0.740 0.000 0.975 168 D CA 1.378 55.073 54.000 -0.507 0.000 0.839 168 D CB 0.037 40.522 40.800 -0.525 0.000 0.996 168 D HN 0.170 nan 8.370 nan 0.000 0.464 169 F N -0.659 119.275 119.950 -0.027 0.000 2.601 169 F HA 0.626 5.098 4.527 -0.091 0.000 0.309 169 F C 0.854 176.645 175.800 -0.015 0.000 1.089 169 F CA -1.253 56.728 58.000 -0.033 0.000 0.940 169 F CB 2.205 41.158 39.000 -0.077 0.000 1.273 169 F HN 0.017 nan 8.300 nan 0.000 0.450 170 G N 0.794 109.708 108.800 0.190 0.000 2.557 170 G HA2 0.774 4.682 3.960 -0.086 0.000 0.302 170 G HA3 0.774 4.682 3.960 -0.086 0.000 0.302 170 G C -1.537 173.402 174.900 0.065 0.000 1.311 170 G CA -0.662 44.493 45.100 0.092 0.000 1.030 170 G HN 0.793 nan 8.290 nan 0.000 0.509 185 T N -1.360 112.962 114.554 -0.386 0.000 3.163 185 T HA 0.105 4.404 4.350 -0.086 0.000 0.260 185 T C 1.145 175.823 174.700 -0.037 0.000 1.156 185 T CA 1.284 63.310 62.100 -0.123 0.000 1.072 185 T CB -0.367 68.449 68.868 -0.086 0.000 0.937 185 T HN 0.466 nan 8.240 nan 0.000 0.528 186 R N -1.549 118.885 120.500 -0.110 0.000 2.541 186 R HA 0.186 4.474 4.340 -0.086 0.000 0.332 186 R C 0.616 176.988 176.300 0.121 0.000 0.951 186 R CA -0.335 55.761 56.100 -0.008 0.000 1.136 186 R CB 0.001 30.252 30.300 -0.083 0.000 1.449 186 R HN 0.334 nan 8.270 nan 0.000 0.531 187 W N 0.261 121.504 121.300 -0.094 0.000 2.699 187 W HA 0.042 4.643 4.660 -0.098 0.000 0.249 187 W C 0.836 177.095 176.519 -0.433 0.000 1.280 187 W CA 0.441 57.600 57.345 -0.310 0.000 1.345 187 W CB -0.275 28.873 29.460 -0.520 0.000 1.128 187 W HN 0.116 nan 8.180 nan 0.000 0.642 188 Y N -0.934 119.579 120.300 0.355 0.000 2.444 188 Y HA 0.250 4.748 4.550 -0.085 0.000 0.249 188 Y C 1.222 177.323 175.900 0.335 0.000 1.134 188 Y CA -0.499 57.792 58.100 0.318 0.000 1.261 188 Y CB -0.298 38.279 38.460 0.193 0.000 1.143 188 Y HN -0.408 nan 8.280 nan 0.000 0.523 189 R N 1.567 122.241 120.500 0.290 0.000 2.537 189 R HA 0.366 4.654 4.340 -0.086 0.000 0.280 189 R C 0.412 176.678 176.300 -0.056 0.000 1.058 189 R CA -0.089 56.082 56.100 0.118 0.000 1.057 189 R CB 0.452 30.750 30.300 -0.002 0.000 0.973 189 R HN 0.184 nan 8.270 nan 0.000 0.438 190 A N 5.752 128.439 122.820 -0.221 0.000 2.561 190 A HA 0.065 4.333 4.320 -0.086 0.000 0.234 190 A C -1.351 175.815 177.584 -0.696 0.000 1.055 190 A CA -1.023 50.581 52.037 -0.721 0.000 0.756 190 A CB -0.008 18.775 19.000 -0.363 0.000 0.986 190 A HN 0.598 nan 8.150 nan 0.000 0.505 191 P HA -0.194 nan 4.420 nan 0.000 0.218 191 P C 1.140 178.140 177.300 -0.499 0.000 1.149 191 P CA 1.518 64.237 63.100 -0.634 0.000 0.817 191 P CB 0.032 31.346 31.700 -0.643 0.000 0.785 192 E N 0.448 120.391 120.200 -0.428 0.000 2.204 192 E HA -0.137 4.162 4.350 -0.086 0.000 0.195 192 E C 2.011 178.512 176.600 -0.164 0.000 0.990 192 E CA 0.976 57.158 56.400 -0.364 0.000 0.821 192 E CB -1.083 28.658 29.700 0.068 0.000 0.750 192 E HN 0.294 nan 8.360 nan 0.000 0.477 193 I N 0.769 121.232 120.570 -0.179 0.000 2.406 193 I HA -0.172 3.947 4.170 -0.086 0.000 0.249 193 I C 2.654 178.702 176.117 -0.114 0.000 1.122 193 I CA 0.694 61.908 61.300 -0.143 0.000 1.431 193 I CB -0.192 37.639 38.000 -0.282 0.000 1.087 193 I HN 0.007 nan 8.210 nan 0.000 0.424 194 M N -0.029 119.451 119.600 -0.200 0.000 2.213 194 M HA -0.157 4.271 4.480 -0.086 0.000 0.263 194 M C 1.992 178.222 176.300 -0.117 0.000 1.062 194 M CA 1.707 56.915 55.300 -0.154 0.000 1.105 194 M CB -0.713 31.725 32.600 -0.269 0.000 1.385 194 M HN 0.272 nan 8.290 nan 0.000 0.417 195 L N -0.313 120.724 121.223 -0.310 0.000 2.628 195 L HA 0.079 4.367 4.340 -0.086 0.000 0.229 195 L C 0.433 177.107 176.870 -0.326 0.000 1.137 195 L CA -0.165 54.401 54.840 -0.456 0.000 0.909 195 L CB -0.544 40.935 42.059 -0.968 0.000 1.137 195 L HN 0.412 nan 8.230 nan 0.000 0.470 196 N N -0.209 118.440 118.700 -0.085 0.000 2.735 196 N HA -0.244 4.444 4.740 -0.086 0.000 0.248 196 N C -0.245 175.423 175.510 0.263 0.000 1.083 196 N CA 0.216 53.333 53.050 0.110 0.000 0.703 196 N CB -1.095 37.436 38.487 0.073 0.000 1.005 196 N HN 0.358 nan 8.380 nan 0.000 0.550 197 W N -0.588 120.742 121.300 0.050 0.000 2.187 197 W HA 0.090 4.783 4.660 0.055 0.000 0.348 197 W C 1.527 177.807 176.519 -0.398 0.000 1.282 197 W CA -0.805 56.476 57.345 -0.106 0.000 1.271 197 W CB 0.198 29.624 29.460 -0.058 0.000 1.170 197 W HN 0.239 nan 8.180 nan 0.000 0.583 198 M N 2.280 121.741 119.600 -0.231 0.000 2.589 198 M HA 0.148 4.576 4.480 -0.086 0.000 0.344 198 M C -0.822 174.945 176.300 -0.889 0.000 1.168 198 M CA 0.281 55.236 55.300 -0.575 0.000 0.956 198 M CB -0.323 32.072 32.600 -0.341 0.000 1.370 198 M HN 0.196 nan 8.290 nan 0.000 0.518 199 H N -0.376 118.402 119.070 -0.487 0.000 2.572 199 H HA 0.490 4.994 4.556 -0.087 0.000 0.359 199 H C -1.500 173.576 175.328 -0.421 0.000 1.134 199 H CA -0.482 55.363 56.048 -0.338 0.000 1.187 199 H CB 1.249 30.907 29.762 -0.175 0.000 1.597 199 H HN -0.019 nan 8.280 nan 0.000 0.524 200 Y N 0.501 120.891 120.300 0.150 0.000 2.504 200 Y HA 0.139 4.622 4.550 -0.113 0.000 0.344 200 Y C 0.111 176.051 175.900 0.067 0.000 1.023 200 Y CA -1.000 57.165 58.100 0.108 0.000 1.020 200 Y CB 1.368 39.873 38.460 0.074 0.000 1.282 200 Y HN 0.557 nan 8.280 nan 0.000 0.454 201 N N 0.942 119.786 118.700 0.239 0.000 2.483 201 N HA 0.178 4.867 4.740 -0.086 0.000 0.269 201 N C 0.763 176.294 175.510 0.036 0.000 1.209 201 N CA -0.277 52.837 53.050 0.108 0.000 0.969 201 N CB 0.689 39.234 38.487 0.096 0.000 1.173 201 N HN 0.641 nan 8.380 nan 0.000 0.475 202 Q N -0.446 119.288 119.800 -0.111 0.000 2.234 202 Q HA -0.163 4.125 4.340 -0.086 0.000 0.206 202 Q C 1.211 177.129 176.000 -0.138 0.000 0.980 202 Q CA 1.604 57.175 55.803 -0.388 0.000 0.869 202 Q CB -0.331 27.865 28.738 -0.904 0.000 0.912 202 Q HN 0.803 nan 8.270 nan 0.000 0.436 203 T N -1.719 112.841 114.554 0.011 0.000 3.163 203 T HA -0.026 4.272 4.350 -0.086 0.000 0.260 203 T C 1.883 176.691 174.700 0.179 0.000 1.156 203 T CA 0.732 62.910 62.100 0.130 0.000 1.072 203 T CB -0.507 68.444 68.868 0.139 0.000 0.937 203 T HN 0.266 nan 8.240 nan 0.000 0.528 204 V N 0.090 120.080 119.914 0.126 0.000 2.392 204 V HA -0.163 3.905 4.120 -0.086 0.000 0.249 204 V C 2.080 178.287 176.094 0.188 0.000 1.059 204 V CA 2.039 64.406 62.300 0.111 0.000 1.051 204 V CB -0.813 30.977 31.823 -0.055 0.000 0.658 204 V HN 0.263 nan 8.190 nan 0.000 0.455 205 D N 0.420 120.937 120.400 0.195 0.000 2.144 205 D HA -0.043 4.546 4.640 -0.086 0.000 0.200 205 D C 2.217 178.633 176.300 0.193 0.000 0.978 205 D CA 1.357 55.480 54.000 0.205 0.000 0.833 205 D CB -0.131 40.842 40.800 0.288 0.000 0.961 205 D HN 0.419 nan 8.370 nan 0.000 0.470 206 I N 0.554 121.259 120.570 0.224 0.000 2.179 206 I HA -0.233 3.885 4.170 -0.086 0.000 0.242 206 I C 2.387 178.613 176.117 0.182 0.000 1.088 206 I CA 0.738 62.143 61.300 0.175 0.000 1.357 206 I CB -1.035 37.071 38.000 0.177 0.000 1.051 206 I HN 0.289 nan 8.210 nan 0.000 0.409 207 W N 2.132 123.493 121.300 0.101 0.000 2.305 207 W HA -0.299 4.329 4.660 -0.053 0.000 0.308 207 W C 2.488 179.092 176.519 0.142 0.000 1.226 207 W CA 2.199 59.617 57.345 0.122 0.000 1.253 207 W CB -0.368 29.153 29.460 0.102 0.000 1.146 207 W HN 0.132 nan 8.180 nan 0.000 0.507 208 S N 0.365 116.262 115.700 0.327 0.000 2.387 208 S HA -0.140 4.278 4.470 -0.086 0.000 0.226 208 S C 1.830 176.500 174.600 0.116 0.000 1.026 208 S CA 1.335 59.700 58.200 0.276 0.000 0.972 208 S CB -0.618 62.717 63.200 0.224 0.000 0.814 208 S HN 0.114 nan 8.310 nan 0.000 0.477 209 V N 1.996 121.942 119.914 0.052 0.000 2.392 209 V HA -0.164 3.904 4.120 -0.086 0.000 0.249 209 V C 2.595 178.674 176.094 -0.026 0.000 1.059 209 V CA 1.936 64.236 62.300 0.000 0.000 1.051 209 V CB -1.499 30.321 31.823 -0.005 0.000 0.658 209 V HN 0.587 nan 8.190 nan 0.000 0.455 210 G N -1.132 107.618 108.800 -0.083 0.000 2.404 210 G HA2 -0.247 3.662 3.960 -0.086 0.000 0.215 210 G HA3 -0.247 3.662 3.960 -0.086 0.000 0.215 210 G C 1.727 176.532 174.900 -0.159 0.000 1.174 210 G CA 1.270 46.271 45.100 -0.165 0.000 0.780 210 G HN 0.544 nan 8.290 nan 0.000 0.537 211 C N 0.442 119.673 119.300 -0.114 0.000 2.429 211 C HA 0.055 4.463 4.460 -0.086 0.000 0.277 211 C C 2.825 177.894 174.990 0.131 0.000 1.262 211 C CA 0.365 59.379 59.018 -0.007 0.000 1.733 211 C CB -0.996 26.862 27.740 0.197 0.000 2.010 211 C HN 0.459 nan 8.230 nan 0.000 0.483 212 I N 0.495 121.163 120.570 0.164 0.000 2.179 212 I HA -0.286 3.832 4.170 -0.086 0.000 0.242 212 I C 2.672 178.796 176.117 0.012 0.000 1.088 212 I CA 1.819 63.168 61.300 0.081 0.000 1.357 212 I CB -0.467 37.512 38.000 -0.034 0.000 1.051 212 I HN 0.393 nan 8.210 nan 0.000 0.409 213 M N 0.767 120.350 119.600 -0.029 0.000 2.099 213 M HA -0.181 4.247 4.480 -0.086 0.000 0.262 213 M C 2.439 178.676 176.300 -0.105 0.000 1.067 213 M CA 2.142 57.407 55.300 -0.057 0.000 1.124 213 M CB -0.125 32.425 32.600 -0.083 0.000 1.353 213 M HN 0.227 nan 8.290 nan 0.000 0.410 214 A N 0.168 122.901 122.820 -0.145 0.000 1.883 214 A HA -0.272 3.996 4.320 -0.086 0.000 0.217 214 A C 1.952 179.534 177.584 -0.004 0.000 1.186 214 A CA 2.218 54.174 52.037 -0.135 0.000 0.624 214 A CB -1.085 17.882 19.000 -0.054 0.000 0.822 214 A HN 0.731 nan 8.150 nan 0.000 0.444 215 E N -0.132 120.066 120.200 -0.003 0.000 2.058 215 E HA -0.193 4.105 4.350 -0.086 0.000 0.194 215 E C 1.871 178.481 176.600 0.017 0.000 0.997 215 E CA 1.424 57.837 56.400 0.021 0.000 0.801 215 E CB -0.263 29.492 29.700 0.092 0.000 0.746 215 E HN 0.640 nan 8.360 nan 0.000 0.450 216 L N 0.328 121.551 121.223 0.001 0.000 2.201 216 L HA -0.139 4.149 4.340 -0.086 0.000 0.212 216 L C 2.433 179.305 176.870 0.002 0.000 1.105 216 L CA 0.553 55.387 54.840 -0.010 0.000 0.775 216 L CB -0.242 41.798 42.059 -0.031 0.000 0.913 216 L HN 0.239 nan 8.230 nan 0.000 0.440 217 L N -0.727 120.494 121.223 -0.002 0.000 2.179 217 L HA -0.094 4.194 4.340 -0.086 0.000 0.208 217 L C 2.618 179.516 176.870 0.046 0.000 1.096 217 L CA 1.614 56.461 54.840 0.012 0.000 0.779 217 L CB -0.421 41.607 42.059 -0.052 0.000 0.922 217 L HN 0.429 nan 8.230 nan 0.000 0.443 218 T N -5.479 109.108 114.554 0.056 0.000 3.038 218 T HA 0.291 4.590 4.350 -0.086 0.000 0.244 218 T C 1.508 176.218 174.700 0.016 0.000 1.016 218 T CA 0.659 62.790 62.100 0.051 0.000 1.098 218 T CB 0.922 69.822 68.868 0.053 0.000 0.954 218 T HN 0.335 nan 8.240 nan 0.000 0.469 219 G N 2.463 111.270 108.800 0.011 0.000 2.238 219 G HA2 -0.191 3.717 3.960 -0.086 0.000 0.217 219 G HA3 -0.191 3.717 3.960 -0.086 0.000 0.217 219 G C 0.202 175.098 174.900 -0.005 0.000 0.996 219 G CA -0.116 44.988 45.100 0.007 0.000 0.632 219 G HN 0.961 nan 8.290 nan 0.000 0.503 220 R N 0.878 121.359 120.500 -0.031 0.000 2.514 220 R HA 0.656 4.945 4.340 -0.086 0.000 0.301 220 R C -0.251 175.986 176.300 -0.104 0.000 0.962 220 R CA -0.210 55.847 56.100 -0.071 0.000 0.882 220 R CB 0.756 30.991 30.300 -0.109 0.000 1.143 220 R HN 0.027 nan 8.270 nan 0.000 0.452 221 T N 3.737 118.214 114.554 -0.128 0.000 2.777 221 T HA -0.099 4.200 4.350 -0.086 0.000 0.273 221 T C 1.403 175.887 174.700 -0.359 0.000 1.016 221 T CA 0.071 62.029 62.100 -0.236 0.000 1.156 221 T CB 0.411 69.029 68.868 -0.415 0.000 1.019 221 T HN 0.532 nan 8.240 nan 0.000 0.503 222 L N 2.186 123.152 121.223 -0.428 0.000 2.023 222 L HA 0.116 4.405 4.340 -0.086 0.000 0.205 222 L C 0.549 176.934 176.870 -0.808 0.000 1.073 222 L CA 1.709 56.132 54.840 -0.696 0.000 0.745 222 L CB 0.025 41.528 42.059 -0.927 0.000 0.900 222 L HN 0.671 nan 8.230 nan 0.000 0.435 223 F N 0.940 120.694 119.950 -0.328 0.000 2.389 223 F HA 0.291 4.777 4.527 -0.070 0.000 0.327 223 F C -2.006 173.402 175.800 -0.655 0.000 1.204 223 F CA -1.778 56.021 58.000 -0.334 0.000 1.209 223 F CB 0.510 39.419 39.000 -0.151 0.000 1.460 223 F HN 0.023 nan 8.300 nan 0.000 0.537 224 P HA 0.145 nan 4.420 nan 0.000 0.225 224 P C 0.522 177.481 177.300 -0.569 0.000 1.830 224 P CA 0.166 62.473 63.100 -1.322 0.000 1.051 224 P CB 0.455 31.525 31.700 -1.051 0.000 1.929 225 G N 1.554 110.204 108.800 -0.250 0.000 2.554 225 G HA2 0.179 4.087 3.960 -0.086 0.000 0.238 225 G HA3 0.179 4.087 3.960 -0.086 0.000 0.238 225 G C 1.186 176.259 174.900 0.288 0.000 1.259 225 G CA -0.084 45.063 45.100 0.079 0.000 0.843 225 G HN 0.357 nan 8.290 nan 0.000 0.582 226 T N -2.202 112.457 114.554 0.175 0.000 3.043 226 T HA 0.152 4.451 4.350 -0.086 0.000 0.263 226 T C 0.474 175.268 174.700 0.157 0.000 1.094 226 T CA 1.096 63.302 62.100 0.177 0.000 1.127 226 T CB -0.138 68.792 68.868 0.103 0.000 0.905 226 T HN 0.737 nan 8.240 nan 0.000 0.490 227 D N -1.767 118.718 120.400 0.141 0.000 2.713 227 D HA 0.175 4.763 4.640 -0.086 0.000 0.306 227 D C 0.512 176.886 176.300 0.123 0.000 1.299 227 D CA -0.862 53.218 54.000 0.133 0.000 0.823 227 D CB 0.016 40.879 40.800 0.104 0.000 1.353 227 D HN -0.063 nan 8.370 nan 0.000 0.447 228 H N -0.656 118.425 119.070 0.018 0.000 2.289 228 H HA -0.103 4.346 4.556 -0.179 0.000 0.294 228 H C 1.568 176.882 175.328 -0.022 0.000 1.095 228 H CA 1.903 57.946 56.048 -0.010 0.000 1.256 228 H CB 0.199 29.940 29.762 -0.036 0.000 1.359 228 H HN 0.295 nan 8.280 nan 0.000 0.487 229 I N 0.637 121.263 120.570 0.093 0.000 2.353 229 I HA -0.186 3.932 4.170 -0.086 0.000 0.248 229 I C 2.285 178.411 176.117 0.014 0.000 1.119 229 I CA 1.131 62.450 61.300 0.032 0.000 1.417 229 I CB -1.098 36.918 38.000 0.027 0.000 1.078 229 I HN 0.246 nan 8.210 nan 0.000 0.421 230 D N 0.675 121.093 120.400 0.029 0.000 2.117 230 D HA -0.270 4.318 4.640 -0.086 0.000 0.197 230 D C 2.244 178.545 176.300 0.002 0.000 0.987 230 D CA 1.380 55.393 54.000 0.021 0.000 0.829 230 D CB 0.040 40.864 40.800 0.039 0.000 0.961 230 D HN 0.325 nan 8.370 nan 0.000 0.460 231 Q N -0.343 119.457 119.800 -0.000 0.000 2.061 231 Q HA -0.160 4.128 4.340 -0.086 0.000 0.204 231 Q C 2.239 178.172 176.000 -0.112 0.000 0.984 231 Q CA 1.441 57.224 55.803 -0.034 0.000 0.846 231 Q CB -0.205 28.517 28.738 -0.027 0.000 0.902 231 Q HN 0.395 nan 8.270 nan 0.000 0.421 232 L N 0.209 121.366 121.223 -0.110 0.000 2.141 232 L HA -0.182 4.106 4.340 -0.086 0.000 0.209 232 L C 2.379 179.194 176.870 -0.092 0.000 1.094 232 L CA 1.291 56.050 54.840 -0.135 0.000 0.763 232 L CB -0.259 41.736 42.059 -0.107 0.000 0.908 232 L HN 0.175 nan 8.230 nan 0.000 0.437 233 K N 0.075 120.450 120.400 -0.043 0.000 2.057 233 K HA -0.117 4.151 4.320 -0.086 0.000 0.206 233 K C 2.082 178.673 176.600 -0.014 0.000 1.050 233 K CA 1.071 57.349 56.287 -0.014 0.000 0.935 233 K CB -0.252 32.252 32.500 0.006 0.000 0.715 233 K HN 0.232 nan 8.250 nan 0.000 0.439 234 L N 0.920 122.136 121.223 -0.012 0.000 2.042 234 L HA -0.209 4.079 4.340 -0.086 0.000 0.210 234 L C 2.430 179.333 176.870 0.055 0.000 1.076 234 L CA 1.241 56.115 54.840 0.057 0.000 0.749 234 L CB -0.519 41.610 42.059 0.117 0.000 0.893 234 L HN 0.145 nan 8.230 nan 0.000 0.432 235 I N -0.437 119.990 120.570 -0.237 0.000 2.252 235 I HA -0.298 3.821 4.170 -0.086 0.000 0.245 235 I C 2.432 178.506 176.117 -0.073 0.000 1.102 235 I CA 1.271 62.287 61.300 -0.474 0.000 1.385 235 I CB -0.167 37.466 38.000 -0.611 0.000 1.064 235 I HN 0.187 nan 8.210 nan 0.000 0.414 236 L N -0.019 121.175 121.223 -0.048 0.000 2.046 236 L HA -0.202 4.086 4.340 -0.086 0.000 0.208 236 L C 2.736 179.640 176.870 0.056 0.000 1.077 236 L CA 1.280 56.129 54.840 0.016 0.000 0.747 236 L CB -0.590 41.472 42.059 0.005 0.000 0.896 236 L HN 0.172 nan 8.230 nan 0.000 0.432 237 R N -0.308 120.223 120.500 0.052 0.000 2.119 237 R HA -0.241 4.047 4.340 -0.086 0.000 0.246 237 R C 2.196 178.549 176.300 0.089 0.000 1.146 237 R CA 1.724 57.859 56.100 0.058 0.000 0.962 237 R CB -0.465 29.862 30.300 0.045 0.000 0.863 237 R HN 0.228 nan 8.270 nan 0.000 0.442 238 L N 0.202 121.514 121.223 0.149 0.000 2.084 238 L HA -0.060 4.228 4.340 -0.086 0.000 0.202 238 L C 1.876 178.898 176.870 0.254 0.000 1.074 238 L CA 1.280 56.220 54.840 0.167 0.000 0.757 238 L CB 0.028 42.234 42.059 0.245 0.000 0.918 238 L HN 0.068 nan 8.230 nan 0.000 0.444 239 V N -1.858 118.226 119.914 0.285 0.000 3.596 239 V HA 0.547 4.615 4.120 -0.086 0.000 0.289 239 V C 0.917 177.126 176.094 0.192 0.000 1.336 239 V CA -0.021 62.463 62.300 0.307 0.000 1.137 239 V CB -1.392 30.653 31.823 0.370 0.000 0.966 239 V HN 0.601 nan 8.190 nan 0.000 0.428 240 G N 1.442 110.326 108.800 0.141 0.000 2.880 240 G HA2 -0.155 3.753 3.960 -0.086 0.000 0.617 240 G HA3 -0.155 3.753 3.960 -0.086 0.000 0.617 240 G C -0.076 174.869 174.900 0.074 0.000 1.493 240 G CA -0.096 45.060 45.100 0.093 0.000 0.916 240 G HN 1.501 nan 8.290 nan 0.000 0.553 241 T N -0.287 114.297 114.554 0.050 0.000 2.860 241 T HA 0.558 4.857 4.350 -0.086 0.000 0.299 241 T C -2.088 172.640 174.700 0.046 0.000 1.045 241 T CA -0.673 61.449 62.100 0.037 0.000 1.071 241 T CB 1.179 70.056 68.868 0.015 0.000 0.985 241 T HN 0.571 nan 8.240 nan 0.000 0.537 242 P HA 0.269 nan 4.420 nan 0.000 0.264 242 P C 0.584 177.910 177.300 0.043 0.000 1.193 242 P CA 0.065 63.199 63.100 0.056 0.000 0.763 242 P CB 0.071 31.811 31.700 0.066 0.000 0.810 243 G N 1.882 110.708 108.800 0.044 0.000 2.588 243 G HA2 0.366 4.274 3.960 -0.086 0.000 0.281 243 G HA3 0.366 4.274 3.960 -0.086 0.000 0.281 243 G C 1.161 176.078 174.900 0.029 0.000 1.236 243 G CA -0.050 45.069 45.100 0.032 0.000 0.969 243 G HN 0.462 nan 8.290 nan 0.000 0.504 244 A N -0.733 122.099 122.820 0.021 0.000 1.884 244 A HA -0.185 4.083 4.320 -0.086 0.000 0.219 244 A C 2.108 179.702 177.584 0.016 0.000 1.197 244 A CA 2.432 54.478 52.037 0.016 0.000 0.637 244 A CB -0.831 18.176 19.000 0.011 0.000 0.827 244 A HN 0.812 nan 8.150 nan 0.000 0.450 245 E N -0.921 119.291 120.200 0.019 0.000 2.085 245 E HA -0.226 4.073 4.350 -0.086 0.000 0.194 245 E C 1.891 178.505 176.600 0.023 0.000 0.994 245 E CA 1.467 57.878 56.400 0.018 0.000 0.801 245 E CB -0.218 29.494 29.700 0.021 0.000 0.743 245 E HN 0.425 nan 8.360 nan 0.000 0.453 246 L N 0.685 121.929 121.223 0.036 0.000 2.046 246 L HA -0.110 4.178 4.340 -0.086 0.000 0.208 246 L C 2.190 179.085 176.870 0.042 0.000 1.077 246 L CA 1.395 56.265 54.840 0.049 0.000 0.747 246 L CB -0.710 41.390 42.059 0.069 0.000 0.896 246 L HN 0.248 nan 8.230 nan 0.000 0.432 247 L N 0.133 121.378 121.223 0.036 0.000 2.012 247 L HA -0.252 4.036 4.340 -0.086 0.000 0.210 247 L C 2.507 179.379 176.870 0.004 0.000 1.073 247 L CA 2.135 56.991 54.840 0.026 0.000 0.748 247 L CB -0.635 41.437 42.059 0.021 0.000 0.891 247 L HN 0.371 nan 8.230 nan 0.000 0.431 248 K N -0.476 119.923 120.400 -0.002 0.000 2.574 248 K HA -0.129 4.139 4.320 -0.086 0.000 0.193 248 K C 1.067 177.646 176.600 -0.034 0.000 1.035 248 K CA 0.891 57.168 56.287 -0.017 0.000 0.982 248 K CB -0.224 32.267 32.500 -0.014 0.000 0.795 248 K HN 0.369 nan 8.250 nan 0.000 0.491 249 K N 0.955 121.335 120.400 -0.034 0.000 2.358 249 K HA 0.243 4.511 4.320 -0.086 0.000 0.197 249 K C 0.154 176.683 176.600 -0.119 0.000 1.025 249 K CA -0.049 56.199 56.287 -0.064 0.000 1.104 249 K CB 0.449 32.925 32.500 -0.040 0.000 0.855 249 K HN 0.131 nan 8.250 nan 0.000 0.531 250 I N 2.484 122.989 120.570 -0.108 0.000 2.301 250 I HA -0.036 4.082 4.170 -0.086 0.000 0.292 250 I C 1.504 177.506 176.117 -0.190 0.000 1.046 250 I CA -0.216 60.971 61.300 -0.188 0.000 1.282 250 I CB 1.430 39.383 38.000 -0.077 0.000 1.409 250 I HN 0.089 nan 8.210 nan 0.000 0.484 251 S N 2.996 118.537 115.700 -0.266 0.000 2.377 251 S HA -0.079 4.339 4.470 -0.086 0.000 0.223 251 S C 1.232 175.739 174.600 -0.156 0.000 1.030 251 S CA 0.108 58.194 58.200 -0.191 0.000 0.970 251 S CB -0.049 63.033 63.200 -0.195 0.000 0.830 251 S HN 0.606 nan 8.310 nan 0.000 0.473 252 S N 1.820 117.395 115.700 -0.208 0.000 2.515 252 S HA 0.064 4.482 4.470 -0.086 0.000 0.285 252 S C 0.985 175.557 174.600 -0.046 0.000 1.265 252 S CA 0.033 58.166 58.200 -0.113 0.000 1.079 252 S CB 0.814 63.953 63.200 -0.101 0.000 0.877 252 S HN 0.628 nan 8.310 nan 0.000 0.493 253 E N 4.541 124.730 120.200 -0.018 0.000 2.107 253 E HA -0.107 4.191 4.350 -0.086 0.000 0.191 253 E C 1.923 178.545 176.600 0.037 0.000 0.982 253 E CA 1.668 58.070 56.400 0.003 0.000 0.809 253 E CB -0.418 29.282 29.700 -0.001 0.000 0.756 253 E HN 0.761 nan 8.360 nan 0.000 0.459 254 S N 0.411 116.141 115.700 0.049 0.000 2.355 254 S HA -0.045 4.374 4.470 -0.086 0.000 0.222 254 S C 2.302 176.984 174.600 0.137 0.000 1.031 254 S CA 0.943 59.191 58.200 0.080 0.000 0.993 254 S CB -0.641 62.597 63.200 0.064 0.000 0.859 254 S HN 0.414 nan 8.310 nan 0.000 0.453 255 A N 3.116 126.029 122.820 0.155 0.000 1.892 255 A HA -0.173 4.096 4.320 -0.086 0.000 0.218 255 A C 2.373 180.097 177.584 0.233 0.000 1.188 255 A CA 1.905 54.095 52.037 0.254 0.000 0.631 255 A CB -1.049 18.168 19.000 0.362 0.000 0.822 255 A HN 0.656 nan 8.150 nan 0.000 0.447 256 R N 0.087 120.667 120.500 0.134 0.000 2.097 256 R HA -0.225 4.064 4.340 -0.086 0.000 0.236 256 R C 1.917 178.270 176.300 0.088 0.000 1.135 256 R CA 2.260 58.414 56.100 0.090 0.000 0.934 256 R CB -0.668 29.653 30.300 0.035 0.000 0.846 256 R HN 0.719 nan 8.270 nan 0.000 0.431 257 N N -0.742 118.010 118.700 0.087 0.000 2.166 257 N HA -0.222 4.466 4.740 -0.086 0.000 0.186 257 N C 1.687 177.246 175.510 0.080 0.000 1.019 257 N CA 1.398 54.489 53.050 0.069 0.000 0.856 257 N CB -0.333 38.195 38.487 0.067 0.000 0.993 257 N HN 0.273 nan 8.380 nan 0.000 0.426 258 Y N 1.974 122.298 120.300 0.040 0.000 2.097 258 Y HA -0.189 4.327 4.550 -0.056 0.000 0.282 258 Y C 1.947 177.870 175.900 0.038 0.000 1.152 258 Y CA 1.407 59.530 58.100 0.039 0.000 1.136 258 Y CB -0.404 38.085 38.460 0.047 0.000 0.975 258 Y HN 0.007 nan 8.280 nan 0.000 0.498 259 I N 0.282 120.833 120.570 -0.032 0.000 2.118 259 I HA -0.424 3.694 4.170 -0.086 0.000 0.241 259 I C 2.444 178.477 176.117 -0.139 0.000 1.070 259 I CA 2.020 63.262 61.300 -0.097 0.000 1.327 259 I CB -0.671 37.370 38.000 0.069 0.000 1.034 259 I HN 0.375 nan 8.210 nan 0.000 0.405 260 Q N 0.405 120.161 119.800 -0.073 0.000 2.135 260 Q HA -0.204 4.084 4.340 -0.086 0.000 0.204 260 Q C 2.277 178.217 176.000 -0.100 0.000 0.981 260 Q CA 1.976 57.742 55.803 -0.061 0.000 0.856 260 Q CB -0.306 28.416 28.738 -0.027 0.000 0.902 260 Q HN 0.615 nan 8.270 nan 0.000 0.425 261 S N 0.098 115.711 115.700 -0.146 0.000 2.528 261 S HA -0.081 4.337 4.470 -0.086 0.000 0.244 261 S C 0.742 175.217 174.600 -0.208 0.000 0.982 261 S CA 0.218 58.321 58.200 -0.162 0.000 0.953 261 S CB -0.371 62.736 63.200 -0.155 0.000 0.754 261 S HN 0.179 nan 8.310 nan 0.000 0.529 262 L N 2.405 123.479 121.223 -0.248 0.000 2.349 262 L HA 0.270 4.558 4.340 -0.086 0.000 0.275 262 L C 0.225 177.036 176.870 -0.100 0.000 1.115 262 L CA -0.616 54.107 54.840 -0.195 0.000 0.820 262 L CB 0.783 42.724 42.059 -0.197 0.000 1.135 262 L HN 0.064 nan 8.230 nan 0.000 0.445 263 T N 2.916 117.429 114.554 -0.068 0.000 2.829 263 T HA 0.029 4.328 4.350 -0.086 0.000 0.293 263 T C 0.197 174.879 174.700 -0.029 0.000 0.970 263 T CA -0.297 61.780 62.100 -0.039 0.000 1.168 263 T CB 0.059 68.912 68.868 -0.025 0.000 0.911 263 T HN 0.468 nan 8.240 nan 0.000 0.535 264 Q N 3.141 122.928 119.800 -0.020 0.000 2.330 264 Q HA 0.245 4.534 4.340 -0.086 0.000 0.279 264 Q C 0.276 176.278 176.000 0.002 0.000 1.024 264 Q CA 0.334 56.133 55.803 -0.007 0.000 0.900 264 Q CB 0.399 29.136 28.738 -0.003 0.000 1.221 264 Q HN 0.677 nan 8.270 nan 0.000 0.396 265 M N 1.399 121.006 119.600 0.012 0.000 2.465 265 M HA 0.624 5.053 4.480 -0.086 0.000 0.316 265 M C -2.698 173.623 176.300 0.034 0.000 1.121 265 M CA -2.571 52.742 55.300 0.021 0.000 0.934 265 M CB 1.928 34.541 32.600 0.021 0.000 1.692 265 M HN 0.207 nan 8.290 nan 0.000 0.444 266 P HA 0.104 nan 4.420 nan 0.000 0.271 266 P C -0.985 176.356 177.300 0.070 0.000 1.218 266 P CA -0.126 63.002 63.100 0.046 0.000 0.780 266 P CB 0.732 32.456 31.700 0.039 0.000 0.901 267 K N 2.788 123.239 120.400 0.086 0.000 2.524 267 K HA 0.040 4.308 4.320 -0.086 0.000 0.279 267 K C 0.429 177.112 176.600 0.139 0.000 0.993 267 K CA 0.123 56.490 56.287 0.133 0.000 1.030 267 K CB 0.033 32.602 32.500 0.115 0.000 0.891 267 K HN 0.426 nan 8.250 nan 0.000 0.488 268 M N 3.161 122.873 119.600 0.187 0.000 2.243 268 M HA 0.007 4.435 4.480 -0.086 0.000 0.341 268 M C 0.678 177.143 176.300 0.275 0.000 1.130 268 M CA 0.053 55.452 55.300 0.166 0.000 1.162 268 M CB 0.554 33.207 32.600 0.088 0.000 1.497 268 M HN 0.617 nan 8.290 nan 0.000 0.456 269 N N 1.554 120.369 118.700 0.191 0.000 2.497 269 N HA 0.095 4.783 4.740 -0.086 0.000 0.271 269 N C -0.057 175.658 175.510 0.341 0.000 1.142 269 N CA -0.054 53.130 53.050 0.224 0.000 0.965 269 N CB 0.656 39.210 38.487 0.112 0.000 1.077 269 N HN 0.594 nan 8.380 nan 0.000 0.462 270 F N 2.093 122.077 119.950 0.056 0.000 2.293 270 F HA -0.050 4.424 4.527 -0.089 0.000 0.297 270 F C 2.483 178.366 175.800 0.138 0.000 1.089 270 F CA 0.312 58.389 58.000 0.129 0.000 1.377 270 F CB 0.106 39.255 39.000 0.248 0.000 1.051 270 F HN 0.661 nan 8.300 nan 0.000 0.511 271 A N 0.662 123.642 122.820 0.267 0.000 1.986 271 A HA -0.243 4.026 4.320 -0.086 0.000 0.220 271 A C 1.843 179.470 177.584 0.072 0.000 1.171 271 A CA 1.985 54.114 52.037 0.153 0.000 0.640 271 A CB -0.660 18.399 19.000 0.099 0.000 0.811 271 A HN 0.339 nan 8.150 nan 0.000 0.451 272 N N -0.437 118.283 118.700 0.034 0.000 2.409 272 N HA -0.033 4.655 4.740 -0.086 0.000 0.179 272 N C 1.440 176.864 175.510 -0.143 0.000 1.032 272 N CA 1.357 54.385 53.050 -0.038 0.000 0.898 272 N CB -0.002 38.467 38.487 -0.030 0.000 0.971 272 N HN 0.343 nan 8.380 nan 0.000 0.441 273 V N -0.473 119.287 119.914 -0.257 0.000 2.825 273 V HA 0.095 4.163 4.120 -0.086 0.000 0.246 273 V C 0.161 175.780 176.094 -0.792 0.000 1.068 273 V CA 0.792 62.720 62.300 -0.621 0.000 1.088 273 V CB -0.221 31.041 31.823 -0.935 0.000 0.733 273 V HN 0.039 nan 8.190 nan 0.000 0.468 274 F N 0.776 120.667 119.950 -0.097 0.000 2.532 274 F HA 0.477 4.950 4.527 -0.089 0.000 0.313 274 F C 0.233 176.005 175.800 -0.046 0.000 1.301 274 F CA -0.866 57.084 58.000 -0.084 0.000 1.154 274 F CB 0.042 38.988 39.000 -0.089 0.000 1.335 274 F HN -0.127 nan 8.300 nan 0.000 0.542 275 I N 2.378 122.974 120.570 0.042 0.000 2.978 275 I HA -0.059 4.059 4.170 -0.086 0.000 0.293 275 I C 1.442 177.588 176.117 0.048 0.000 1.218 275 I CA 0.790 62.107 61.300 0.029 0.000 1.393 275 I CB -0.912 37.082 38.000 -0.010 0.000 1.394 275 I HN 0.840 nan 8.210 nan 0.000 0.541 276 G N 4.715 113.545 108.800 0.050 0.000 2.153 276 G HA2 -0.182 3.726 3.960 -0.086 0.000 0.252 276 G HA3 -0.182 3.726 3.960 -0.086 0.000 0.252 276 G C 0.529 175.459 174.900 0.050 0.000 0.994 276 G CA 0.227 45.353 45.100 0.043 0.000 0.698 276 G HN 1.061 nan 8.290 nan 0.000 0.521 277 A N -0.292 122.567 122.820 0.065 0.000 2.332 277 A HA 0.608 4.876 4.320 -0.086 0.000 0.258 277 A C 0.826 178.424 177.584 0.024 0.000 1.087 277 A CA 0.183 52.245 52.037 0.042 0.000 0.802 277 A CB 0.278 19.290 19.000 0.020 0.000 1.042 277 A HN 0.753 nan 8.150 nan 0.000 0.489 278 N N 1.509 120.224 118.700 0.025 0.000 2.217 278 N HA -0.048 4.640 4.740 -0.086 0.000 0.268 278 N C -1.387 174.110 175.510 -0.021 0.000 1.290 278 N CA -0.900 52.169 53.050 0.033 0.000 0.831 278 N CB 0.763 39.321 38.487 0.119 0.000 1.057 278 N HN 0.314 nan 8.380 nan 0.000 0.481 279 P HA -0.125 nan 4.420 nan 0.000 0.220 279 P C 1.565 178.846 177.300 -0.033 0.000 1.148 279 P CA 0.976 64.072 63.100 -0.007 0.000 0.803 279 P CB 0.302 32.009 31.700 0.012 0.000 0.782 280 L N -0.569 120.646 121.223 -0.013 0.000 2.131 280 L HA -0.120 4.168 4.340 -0.086 0.000 0.210 280 L C 2.757 179.435 176.870 -0.321 0.000 1.092 280 L CA 1.426 56.268 54.840 0.003 0.000 0.759 280 L CB -1.132 41.023 42.059 0.159 0.000 0.903 280 L HN -0.045 nan 8.230 nan 0.000 0.435 281 A N -0.258 122.224 122.820 -0.563 0.000 1.898 281 A HA -0.131 4.137 4.320 -0.086 0.000 0.216 281 A C 2.342 179.588 177.584 -0.562 0.000 1.181 281 A CA 1.663 53.137 52.037 -0.937 0.000 0.620 281 A CB -0.750 17.844 19.000 -0.675 0.000 0.819 281 A HN 0.171 nan 8.150 nan 0.000 0.442 282 V N 0.568 120.293 119.914 -0.315 0.000 2.295 282 V HA -0.277 3.791 4.120 -0.086 0.000 0.246 282 V C 2.345 178.365 176.094 -0.122 0.000 1.049 282 V CA 2.528 64.737 62.300 -0.151 0.000 1.024 282 V CB -0.888 30.948 31.823 0.022 0.000 0.648 282 V HN 0.762 nan 8.190 nan 0.000 0.447 283 D N -0.123 120.208 120.400 -0.116 0.000 2.106 283 D HA -0.229 4.359 4.640 -0.086 0.000 0.191 283 D C 2.014 178.230 176.300 -0.141 0.000 0.997 283 D CA 1.770 55.731 54.000 -0.064 0.000 0.834 283 D CB -0.185 40.653 40.800 0.064 0.000 0.956 283 D HN 0.263 nan 8.370 nan 0.000 0.448 284 L N 0.131 121.150 121.223 -0.340 0.000 2.012 284 L HA -0.097 4.191 4.340 -0.086 0.000 0.210 284 L C 2.253 178.964 176.870 -0.266 0.000 1.073 284 L CA 1.549 56.094 54.840 -0.493 0.000 0.748 284 L CB -0.619 40.958 42.059 -0.804 0.000 0.891 284 L HN 0.222 nan 8.230 nan 0.000 0.431 285 L N -0.484 120.582 121.223 -0.261 0.000 2.081 285 L HA -0.228 4.060 4.340 -0.086 0.000 0.212 285 L C 2.627 179.493 176.870 -0.007 0.000 1.080 285 L CA 1.283 56.045 54.840 -0.129 0.000 0.754 285 L CB -0.851 41.088 42.059 -0.200 0.000 0.893 285 L HN 0.344 nan 8.230 nan 0.000 0.433 286 E N 0.539 120.641 120.200 -0.164 0.000 2.118 286 E HA -0.236 4.062 4.350 -0.086 0.000 0.195 286 E C 2.071 178.553 176.600 -0.196 0.000 0.992 286 E CA 1.320 57.455 56.400 -0.441 0.000 0.804 286 E CB -0.149 29.285 29.700 -0.442 0.000 0.741 286 E HN 0.553 nan 8.360 nan 0.000 0.458 287 K N -0.216 120.117 120.400 -0.111 0.000 2.365 287 K HA 0.107 4.375 4.320 -0.086 0.000 0.197 287 K C 2.132 178.735 176.600 0.005 0.000 1.042 287 K CA 0.495 56.761 56.287 -0.036 0.000 0.987 287 K CB 0.093 32.588 32.500 -0.008 0.000 0.779 287 K HN 0.095 nan 8.250 nan 0.000 0.484 288 M N 0.202 119.793 119.600 -0.016 0.000 2.325 288 M HA 0.021 4.450 4.480 -0.086 0.000 0.265 288 M C 0.796 177.115 176.300 0.033 0.000 1.094 288 M CA 1.083 56.389 55.300 0.011 0.000 1.161 288 M CB 0.150 32.724 32.600 -0.042 0.000 1.358 288 M HN -0.007 nan 8.290 nan 0.000 0.446 289 L N 1.917 123.140 121.223 0.000 0.000 3.029 289 L HA 0.284 4.572 4.340 -0.086 0.000 0.231 289 L C -0.088 176.927 176.870 0.242 0.000 1.327 289 L CA -0.694 54.113 54.840 -0.054 0.000 1.166 289 L CB -0.303 41.694 42.059 -0.103 0.000 1.532 289 L HN 0.021 nan 8.230 nan 0.000 0.473 290 V N -1.133 118.950 119.914 0.283 0.000 2.539 290 V HA 0.229 4.298 4.120 -0.086 0.000 0.292 290 V C 1.109 177.437 176.094 0.390 0.000 1.045 290 V CA -0.488 61.977 62.300 0.276 0.000 0.945 290 V CB 2.226 34.131 31.823 0.137 0.000 0.993 290 V HN 0.338 nan 8.190 nan 0.000 0.464 291 L N 3.083 124.495 121.223 0.315 0.000 2.012 291 L HA 0.078 4.366 4.340 -0.086 0.000 0.210 291 L C 1.299 178.261 176.870 0.152 0.000 1.073 291 L CA 1.915 56.887 54.840 0.221 0.000 0.748 291 L CB -0.722 41.426 42.059 0.148 0.000 0.891 291 L HN 1.056 nan 8.230 nan 0.000 0.431 292 D N -1.375 119.112 120.400 0.145 0.000 2.343 292 D HA 0.012 4.600 4.640 -0.086 0.000 0.255 292 D C 1.309 177.691 176.300 0.137 0.000 1.187 292 D CA 0.769 54.844 54.000 0.124 0.000 0.875 292 D CB 1.235 42.093 40.800 0.098 0.000 1.136 292 D HN 0.344 nan 8.370 nan 0.000 0.469 293 S N 2.629 118.411 115.700 0.137 0.000 2.428 293 S HA -0.136 4.282 4.470 -0.086 0.000 0.230 293 S C 1.118 175.791 174.600 0.122 0.000 1.014 293 S CA 0.380 58.668 58.200 0.148 0.000 0.957 293 S CB 0.061 63.353 63.200 0.154 0.000 0.784 293 S HN 0.477 nan 8.310 nan 0.000 0.499 294 D N 1.590 122.049 120.400 0.097 0.000 2.310 294 D HA 0.020 4.608 4.640 -0.086 0.000 0.212 294 D C 1.334 177.678 176.300 0.074 0.000 0.965 294 D CA 0.767 54.811 54.000 0.074 0.000 0.879 294 D CB -0.025 40.807 40.800 0.054 0.000 0.921 294 D HN 0.360 nan 8.370 nan 0.000 0.510 295 K N 0.505 120.958 120.400 0.087 0.000 2.358 295 K HA 0.154 4.422 4.320 -0.086 0.000 0.197 295 K C 0.411 177.064 176.600 0.088 0.000 1.025 295 K CA -0.111 56.223 56.287 0.078 0.000 1.104 295 K CB 1.007 33.550 32.500 0.072 0.000 0.855 295 K HN 0.143 nan 8.250 nan 0.000 0.531 296 R N 0.773 121.340 120.500 0.110 0.000 2.410 296 R HA 0.296 4.585 4.340 -0.086 0.000 0.288 296 R C 0.478 176.838 176.300 0.100 0.000 1.051 296 R CA -0.608 55.563 56.100 0.119 0.000 1.021 296 R CB 1.157 31.558 30.300 0.168 0.000 1.032 296 R HN 0.022 nan 8.270 nan 0.000 0.481 297 I N 2.175 122.798 120.570 0.088 0.000 2.948 297 I HA -0.143 3.975 4.170 -0.086 0.000 0.303 297 I C 0.833 177.011 176.117 0.102 0.000 1.224 297 I CA 0.825 62.178 61.300 0.089 0.000 1.442 297 I CB 0.684 38.733 38.000 0.082 0.000 1.328 297 I HN 0.766 nan 8.210 nan 0.000 0.578 298 T N 3.671 118.285 114.554 0.101 0.000 2.824 298 T HA 0.487 4.785 4.350 -0.086 0.000 0.277 298 T C 0.977 175.745 174.700 0.114 0.000 0.975 298 T CA -0.197 61.973 62.100 0.116 0.000 0.966 298 T CB 1.556 70.486 68.868 0.103 0.000 1.054 298 T HN 0.692 nan 8.240 nan 0.000 0.533 299 A N 0.575 123.473 122.820 0.130 0.000 1.898 299 A HA 0.273 4.541 4.320 -0.086 0.000 0.216 299 A C 2.635 180.242 177.584 0.037 0.000 1.181 299 A CA 1.590 53.659 52.037 0.053 0.000 0.620 299 A CB -1.553 17.439 19.000 -0.014 0.000 0.819 299 A HN 1.215 nan 8.150 nan 0.000 0.442 300 A N -0.592 122.267 122.820 0.066 0.000 1.902 300 A HA -0.231 4.038 4.320 -0.086 0.000 0.217 300 A C 2.128 179.759 177.584 0.078 0.000 1.181 300 A CA 1.791 53.871 52.037 0.071 0.000 0.623 300 A CB -0.584 18.465 19.000 0.082 0.000 0.818 300 A HN 0.641 nan 8.150 nan 0.000 0.443 301 Q N -0.699 119.153 119.800 0.087 0.000 2.079 301 Q HA -0.060 4.228 4.340 -0.086 0.000 0.200 301 Q C 2.455 178.530 176.000 0.126 0.000 0.974 301 Q CA 1.384 57.245 55.803 0.096 0.000 0.840 301 Q CB -0.415 28.381 28.738 0.096 0.000 0.898 301 Q HN 0.681 nan 8.270 nan 0.000 0.430 302 A N 0.977 123.878 122.820 0.135 0.000 1.883 302 A HA -0.200 4.069 4.320 -0.086 0.000 0.217 302 A C 2.050 179.793 177.584 0.265 0.000 1.186 302 A CA 1.346 53.507 52.037 0.206 0.000 0.624 302 A CB -0.868 18.226 19.000 0.156 0.000 0.822 302 A HN 0.337 nan 8.150 nan 0.000 0.444 303 L N -1.018 120.257 121.223 0.086 0.000 2.261 303 L HA -0.185 4.104 4.340 -0.086 0.000 0.216 303 L C 2.621 179.404 176.870 -0.144 0.000 1.114 303 L CA 0.894 55.750 54.840 0.027 0.000 0.777 303 L CB -0.333 41.751 42.059 0.041 0.000 0.910 303 L HN 0.449 nan 8.230 nan 0.000 0.440 304 A N -2.452 120.288 122.820 -0.132 0.000 2.275 304 A HA -0.018 4.250 4.320 -0.086 0.000 0.212 304 A C 0.909 178.482 177.584 -0.018 0.000 1.201 304 A CA -0.159 51.698 52.037 -0.299 0.000 0.843 304 A CB -0.489 18.459 19.000 -0.086 0.000 0.873 304 A HN 0.308 nan 8.150 nan 0.000 0.492 305 H N -0.042 119.082 119.070 0.090 0.000 2.732 305 H HA 0.371 4.875 4.556 -0.085 0.000 0.351 305 H C 1.353 176.751 175.328 0.116 0.000 1.090 305 H CA 0.433 56.554 56.048 0.121 0.000 1.431 305 H CB 1.381 31.248 29.762 0.175 0.000 1.447 305 H HN 0.141 nan 8.280 nan 0.000 0.582 306 A N 5.051 127.761 122.820 -0.182 0.000 1.972 306 A HA -0.245 4.023 4.320 -0.086 0.000 0.219 306 A C 1.946 179.592 177.584 0.102 0.000 1.169 306 A CA 1.103 53.116 52.037 -0.039 0.000 0.635 306 A CB -0.905 18.014 19.000 -0.136 0.000 0.810 306 A HN 0.857 nan 8.150 nan 0.000 0.446 307 Y N -0.226 120.119 120.300 0.076 0.000 2.283 307 Y HA -0.240 4.258 4.550 -0.086 0.000 0.285 307 Y C 0.854 176.563 175.900 -0.318 0.000 1.176 307 Y CA 1.351 59.332 58.100 -0.198 0.000 1.229 307 Y CB -0.484 37.688 38.460 -0.480 0.000 0.975 307 Y HN 0.349 nan 8.280 nan 0.000 0.537 308 F N -1.221 118.814 119.950 0.142 0.000 2.730 308 F HA 0.379 4.853 4.527 -0.088 0.000 0.295 308 F C 1.817 177.615 175.800 -0.003 0.000 1.143 308 F CA 0.070 58.100 58.000 0.051 0.000 1.367 308 F CB -0.454 38.670 39.000 0.208 0.000 0.970 308 F HN 0.033 nan 8.300 nan 0.000 0.514 309 A N 0.860 123.715 122.820 0.058 0.000 1.917 309 A HA -0.279 3.989 4.320 -0.086 0.000 0.219 309 A C 2.321 179.851 177.584 -0.090 0.000 1.182 309 A CA 2.110 54.158 52.037 0.018 0.000 0.633 309 A CB -0.650 18.336 19.000 -0.023 0.000 0.819 309 A HN 0.610 nan 8.150 nan 0.000 0.448 310 Q N -2.485 117.146 119.800 -0.281 0.000 2.488 310 Q HA -0.066 4.222 4.340 -0.086 0.000 0.211 310 Q C 1.044 176.673 176.000 -0.619 0.000 0.967 310 Q CA 1.500 57.007 55.803 -0.494 0.000 0.926 310 Q CB -0.318 28.022 28.738 -0.663 0.000 0.992 310 Q HN 0.819 nan 8.270 nan 0.000 0.506 311 Y N -1.355 118.860 120.300 -0.141 0.000 2.423 311 Y HA 0.192 4.690 4.550 -0.086 0.000 0.257 311 Y C 0.315 175.931 175.900 -0.473 0.000 1.087 311 Y CA -0.903 56.968 58.100 -0.382 0.000 1.258 311 Y CB 0.477 38.525 38.460 -0.687 0.000 1.237 311 Y HN 0.196 nan 8.280 nan 0.000 0.517 312 H N 2.180 121.155 119.070 -0.158 0.000 2.975 312 H HA 0.130 4.634 4.556 -0.086 0.000 0.303 312 H C -0.927 174.452 175.328 0.085 0.000 1.023 312 H CA 0.007 56.083 56.048 0.047 0.000 1.473 312 H CB 0.283 30.145 29.762 0.166 0.000 1.498 312 H HN 0.052 nan 8.280 nan 0.000 0.549 313 D N 7.182 127.456 120.400 -0.210 0.000 2.421 313 D HA 0.167 4.756 4.640 -0.086 0.000 0.254 313 D C -1.992 174.136 176.300 -0.286 0.000 1.238 313 D CA -2.245 51.606 54.000 -0.247 0.000 0.919 313 D CB 1.681 42.465 40.800 -0.027 0.000 1.152 313 D HN 0.351 nan 8.370 nan 0.000 0.552 314 P HA -0.092 nan 4.420 nan 0.000 0.219 314 P C 0.373 177.663 177.300 -0.017 0.000 1.146 314 P CA 0.903 63.924 63.100 -0.133 0.000 0.808 314 P CB 0.569 32.233 31.700 -0.059 0.000 0.779 315 D N -0.920 119.460 120.400 -0.034 0.000 2.339 315 D HA -0.006 4.582 4.640 -0.086 0.000 0.217 315 D C 0.166 176.475 176.300 0.015 0.000 1.050 315 D CA 0.645 54.646 54.000 0.002 0.000 0.856 315 D CB 0.039 40.837 40.800 -0.003 0.000 0.922 315 D HN 0.181 nan 8.370 nan 0.000 0.518 316 D N 0.770 121.183 120.400 0.022 0.000 2.861 316 D HA 0.123 4.711 4.640 -0.086 0.000 0.357 316 D C -0.795 175.539 176.300 0.057 0.000 1.250 316 D CA -0.165 53.855 54.000 0.033 0.000 0.802 316 D CB 0.018 40.834 40.800 0.028 0.000 1.141 316 D HN -0.144 nan 8.370 nan 0.000 0.489 317 E N 1.212 121.458 120.200 0.076 0.000 3.544 317 E HA 0.232 4.530 4.350 -0.086 0.000 0.264 317 E C -2.445 174.245 176.600 0.150 0.000 1.225 317 E CA -1.457 55.008 56.400 0.110 0.000 1.045 317 E CB 1.342 31.120 29.700 0.131 0.000 1.338 317 E HN 0.225 nan 8.360 nan 0.000 0.395 318 P HA 0.092 nan 4.420 nan 0.000 0.273 318 P C -0.494 177.016 177.300 0.350 0.000 1.250 318 P CA -0.397 62.834 63.100 0.219 0.000 0.793 318 P CB 0.885 32.693 31.700 0.180 0.000 1.011 319 V N -0.205 119.878 119.914 0.281 0.000 2.914 319 V HA 0.706 4.774 4.120 -0.086 0.000 0.314 319 V C -0.288 175.836 176.094 0.051 0.000 1.084 319 V CA -0.796 61.593 62.300 0.149 0.000 0.963 319 V CB 1.963 33.834 31.823 0.079 0.000 1.025 319 V HN 0.739 nan 8.190 nan 0.000 0.432 320 A N 2.168 124.812 122.820 -0.294 0.000 2.294 320 A HA 0.697 4.966 4.320 -0.086 0.000 0.330 320 A C -0.594 176.921 177.584 -0.114 0.000 1.133 320 A CA -0.728 51.097 52.037 -0.354 0.000 0.836 320 A CB 0.498 18.951 19.000 -0.912 0.000 1.190 320 A HN 0.808 nan 8.150 nan 0.000 0.492 321 D N 1.539 121.930 120.400 -0.014 0.000 2.399 321 D HA 0.306 4.894 4.640 -0.086 0.000 0.241 321 D C -2.351 173.964 176.300 0.025 0.000 1.133 321 D CA -0.661 53.355 54.000 0.026 0.000 0.890 321 D CB -0.251 40.592 40.800 0.072 0.000 1.201 321 D HN 0.174 nan 8.370 nan 0.000 0.432 322 P HA -0.082 nan 4.420 nan 0.000 0.263 322 P C -0.756 176.580 177.300 0.061 0.000 1.175 322 P CA 0.334 63.456 63.100 0.036 0.000 0.761 322 P CB 0.043 31.754 31.700 0.018 0.000 0.794 323 Y N 2.851 123.113 120.300 -0.063 0.000 2.369 323 Y HA 0.226 4.724 4.550 -0.087 0.000 0.337 323 Y C 0.209 176.056 175.900 -0.087 0.000 0.961 323 Y CA -1.055 56.979 58.100 -0.109 0.000 1.186 323 Y CB 0.505 38.891 38.460 -0.123 0.000 1.139 323 Y HN 0.253 nan 8.280 nan 0.000 0.494 324 D N 5.244 125.289 120.400 -0.592 0.000 2.380 324 D HA -0.038 4.551 4.640 -0.086 0.000 0.270 324 D C 0.661 176.684 176.300 -0.461 0.000 1.363 324 D CA 0.736 54.492 54.000 -0.406 0.000 1.057 324 D CB 0.638 41.273 40.800 -0.275 0.000 1.096 324 D HN 0.821 nan 8.370 nan 0.000 0.524 325 Q N 1.236 120.936 119.800 -0.167 0.000 2.500 325 Q HA -0.098 4.190 4.340 -0.086 0.000 0.213 325 Q C 1.737 177.754 176.000 0.028 0.000 0.974 325 Q CA 0.668 56.474 55.803 0.005 0.000 0.918 325 Q CB 0.257 29.062 28.738 0.112 0.000 0.980 325 Q HN 0.533 nan 8.270 nan 0.000 0.505 326 S N -0.609 115.088 115.700 -0.005 0.000 2.425 326 S HA -0.017 4.401 4.470 -0.086 0.000 0.225 326 S C 1.823 176.475 174.600 0.086 0.000 1.024 326 S CA 0.131 58.355 58.200 0.041 0.000 0.951 326 S CB -0.258 62.954 63.200 0.020 0.000 0.796 326 S HN 0.307 nan 8.310 nan 0.000 0.498 327 L N 2.378 123.649 121.223 0.081 0.000 2.081 327 L HA -0.149 4.139 4.340 -0.086 0.000 0.212 327 L C 2.894 180.001 176.870 0.396 0.000 1.080 327 L CA 1.953 56.906 54.840 0.187 0.000 0.754 327 L CB -0.795 41.382 42.059 0.197 0.000 0.893 327 L HN 0.611 nan 8.230 nan 0.000 0.433 328 E N -0.227 120.200 120.200 0.378 0.000 2.371 328 E HA -0.085 4.213 4.350 -0.086 0.000 0.194 328 E C 1.271 178.070 176.600 0.331 0.000 1.012 328 E CA 0.990 57.660 56.400 0.451 0.000 0.860 328 E CB -0.029 29.862 29.700 0.318 0.000 0.811 328 E HN 0.484 nan 8.360 nan 0.000 0.502 329 S N 0.449 116.307 115.700 0.264 0.000 2.562 329 S HA 0.311 4.729 4.470 -0.086 0.000 0.246 329 S C 0.278 175.007 174.600 0.215 0.000 1.056 329 S CA -0.870 57.453 58.200 0.205 0.000 1.042 329 S CB 0.113 63.388 63.200 0.125 0.000 0.822 329 S HN 0.048 nan 8.310 nan 0.000 0.465 330 R N 1.234 121.914 120.500 0.299 0.000 2.649 330 R HA 0.362 4.650 4.340 -0.086 0.000 0.270 330 R C -0.899 175.568 176.300 0.278 0.000 1.105 330 R CA -0.458 55.754 56.100 0.186 0.000 1.193 330 R CB 0.220 30.532 30.300 0.021 0.000 1.120 330 R HN 0.271 nan 8.270 nan 0.000 0.561 331 D N 2.068 122.542 120.400 0.123 0.000 2.462 331 D HA 0.241 4.829 4.640 -0.086 0.000 0.249 331 D C -0.388 175.908 176.300 -0.007 0.000 1.117 331 D CA -0.079 54.007 54.000 0.143 0.000 0.900 331 D CB 0.789 41.646 40.800 0.094 0.000 1.039 331 D HN 0.182 nan 8.370 nan 0.000 0.516 332 L N 0.921 122.082 121.223 -0.104 0.000 2.334 332 L HA 0.501 4.790 4.340 -0.086 0.000 0.270 332 L C 0.692 177.438 176.870 -0.207 0.000 1.018 332 L CA -1.092 53.476 54.840 -0.453 0.000 0.811 332 L CB 1.460 42.727 42.059 -1.319 0.000 1.271 332 L HN 0.009 nan 8.230 nan 0.000 0.443 333 L N 1.228 122.339 121.223 -0.187 0.000 2.476 333 L HA 0.075 4.363 4.340 -0.086 0.000 0.264 333 L C 1.451 178.337 176.870 0.027 0.000 1.224 333 L CA 0.176 54.990 54.840 -0.043 0.000 0.821 333 L CB 0.547 42.573 42.059 -0.055 0.000 1.101 333 L HN 0.609 nan 8.230 nan 0.000 0.488 334 I N 0.342 120.992 120.570 0.133 0.000 2.264 334 I HA -0.292 3.826 4.170 -0.086 0.000 0.248 334 I C 1.637 177.839 176.117 0.142 0.000 1.111 334 I CA 1.763 63.191 61.300 0.212 0.000 1.382 334 I CB 0.004 38.095 38.000 0.152 0.000 1.060 334 I HN 0.703 nan 8.210 nan 0.000 0.418 335 D N 0.322 120.743 120.400 0.037 0.000 2.277 335 D HA -0.113 4.475 4.640 -0.086 0.000 0.208 335 D C 2.035 178.313 176.300 -0.038 0.000 0.962 335 D CA 0.800 54.791 54.000 -0.016 0.000 0.865 335 D CB -0.027 40.751 40.800 -0.037 0.000 0.939 335 D HN 0.530 nan 8.370 nan 0.000 0.510 336 E N -0.061 120.087 120.200 -0.087 0.000 2.015 336 E HA -0.143 4.155 4.350 -0.086 0.000 0.191 336 E C 2.074 178.590 176.600 -0.140 0.000 0.991 336 E CA 0.733 57.024 56.400 -0.183 0.000 0.802 336 E CB -0.208 29.292 29.700 -0.333 0.000 0.759 336 E HN 0.360 nan 8.360 nan 0.000 0.447 337 W N 1.577 122.849 121.300 -0.047 0.000 2.321 337 W HA -0.232 4.377 4.660 -0.085 0.000 0.306 337 W C 2.546 179.111 176.519 0.076 0.000 1.217 337 W CA 1.002 58.334 57.345 -0.022 0.000 1.257 337 W CB -0.084 29.421 29.460 0.075 0.000 1.145 337 W HN 0.045 nan 8.180 nan 0.000 0.509 338 K N 0.147 120.676 120.400 0.215 0.000 2.057 338 K HA -0.212 4.056 4.320 -0.086 0.000 0.207 338 K C 2.379 179.026 176.600 0.078 0.000 1.049 338 K CA 1.774 57.991 56.287 -0.117 0.000 0.931 338 K CB -0.496 31.800 32.500 -0.341 0.000 0.714 338 K HN -0.012 nan 8.250 nan 0.000 0.440 339 S N 0.190 115.928 115.700 0.063 0.000 2.387 339 S HA -0.043 4.375 4.470 -0.086 0.000 0.226 339 S C 1.883 176.587 174.600 0.173 0.000 1.026 339 S CA 0.832 59.079 58.200 0.078 0.000 0.972 339 S CB -0.208 62.992 63.200 -0.000 0.000 0.814 339 S HN 0.334 nan 8.310 nan 0.000 0.477 340 L N 0.918 122.244 121.223 0.172 0.000 2.131 340 L HA -0.078 4.210 4.340 -0.086 0.000 0.210 340 L C 2.724 179.882 176.870 0.481 0.000 1.092 340 L CA 1.534 56.531 54.840 0.262 0.000 0.759 340 L CB -0.806 41.311 42.059 0.097 0.000 0.903 340 L HN 0.338 nan 8.230 nan 0.000 0.435 341 T N -1.767 113.127 114.554 0.567 0.000 2.857 341 T HA -0.209 4.090 4.350 -0.086 0.000 0.266 341 T C 1.656 176.631 174.700 0.459 0.000 1.048 341 T CA 1.047 63.532 62.100 0.641 0.000 1.139 341 T CB -0.313 69.053 68.868 0.829 0.000 0.874 341 T HN 0.266 nan 8.240 nan 0.000 0.455 342 Y N 2.636 123.041 120.300 0.175 0.000 2.097 342 Y HA -0.208 4.290 4.550 -0.087 0.000 0.282 342 Y C 2.072 177.913 175.900 -0.100 0.000 1.152 342 Y CA 1.625 59.540 58.100 -0.308 0.000 1.136 342 Y CB -0.439 37.676 38.460 -0.575 0.000 0.975 342 Y HN 0.142 nan 8.280 nan 0.000 0.498 343 D N 0.103 120.565 120.400 0.102 0.000 2.133 343 D HA -0.201 4.387 4.640 -0.086 0.000 0.195 343 D C 1.980 178.305 176.300 0.040 0.000 0.997 343 D CA 1.645 55.677 54.000 0.053 0.000 0.840 343 D CB -0.303 40.575 40.800 0.129 0.000 0.947 343 D HN 0.465 nan 8.370 nan 0.000 0.452 344 E N 0.403 120.681 120.200 0.131 0.000 2.110 344 E HA -0.088 4.210 4.350 -0.086 0.000 0.193 344 E C 2.461 179.126 176.600 0.108 0.000 0.988 344 E CA 0.231 56.720 56.400 0.149 0.000 0.804 344 E CB -0.260 29.558 29.700 0.198 0.000 0.745 344 E HN 0.182 nan 8.360 nan 0.000 0.458 345 V N 1.622 121.555 119.914 0.032 0.000 2.407 345 V HA -0.228 3.840 4.120 -0.086 0.000 0.248 345 V C 2.294 178.359 176.094 -0.049 0.000 1.055 345 V CA 1.115 63.402 62.300 -0.021 0.000 1.049 345 V CB -0.312 31.448 31.823 -0.104 0.000 0.662 345 V HN 0.195 nan 8.190 nan 0.000 0.455 346 I N 1.025 121.485 120.570 -0.184 0.000 2.286 346 I HA -0.122 3.996 4.170 -0.086 0.000 0.245 346 I C 2.547 178.664 176.117 0.001 0.000 1.104 346 I CA 2.041 63.253 61.300 -0.146 0.000 1.397 346 I CB -1.327 36.532 38.000 -0.235 0.000 1.072 346 I HN 0.483 nan 8.210 nan 0.000 0.417 347 S N 0.153 115.874 115.700 0.035 0.000 2.522 347 S HA -0.063 4.355 4.470 -0.086 0.000 0.227 347 S C 0.878 175.525 174.600 0.078 0.000 0.986 347 S CA -0.335 57.895 58.200 0.051 0.000 0.929 347 S CB -0.946 62.286 63.200 0.054 0.000 0.769 347 S HN 0.239 nan 8.310 nan 0.000 0.529 348 F N 2.913 122.863 119.950 -0.001 0.000 2.629 348 F HA 0.321 4.796 4.527 -0.086 0.000 0.377 348 F C -0.262 175.549 175.800 0.018 0.000 1.101 348 F CA -0.168 57.841 58.000 0.015 0.000 1.301 348 F CB 0.490 39.512 39.000 0.037 0.000 1.062 348 F HN -0.098 nan 8.300 nan 0.000 0.583 349 V N 7.973 127.214 119.914 -1.120 0.000 2.483 349 V HA 0.310 4.378 4.120 -0.086 0.000 0.297 349 V C -2.084 173.328 176.094 -1.135 0.000 1.027 349 V CA -1.831 59.979 62.300 -0.817 0.000 0.855 349 V CB 1.592 33.186 31.823 -0.383 0.000 0.995 349 V HN 0.664 nan 8.190 nan 0.000 0.424 350 P HA 0.155 nan 4.420 nan 0.000 0.265 350 P C -2.366 174.846 177.300 -0.146 0.000 1.187 350 P CA -0.631 62.352 63.100 -0.195 0.000 0.766 350 P CB -0.193 31.522 31.700 0.025 0.000 0.820 351 P HA 0.141 nan 4.420 nan 0.000 0.271 351 P C -2.319 174.971 177.300 -0.017 0.000 1.233 351 P CA -1.177 61.909 63.100 -0.024 0.000 0.789 351 P CB -0.876 30.840 31.700 0.027 0.000 0.951 352 P HA 0.122 nan 4.420 nan 0.000 0.265 352 P C -1.789 175.511 177.300 -0.000 0.000 1.193 352 P CA 0.158 63.249 63.100 -0.015 0.000 0.765 352 P CB 0.855 32.545 31.700 -0.017 0.000 0.823 353 L N 0.000 121.225 121.223 0.004 0.000 2.949 353 L HA 0.000 4.288 4.340 -0.086 0.000 0.249 353 L CA 0.000 54.849 54.840 0.014 0.000 0.813 353 L CB 0.000 42.077 42.059 0.029 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502