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 3of4_1_A DATA FIRST_RESID 2 DATA SEQUENCE YLEKLQQWRY ATADFSGAHI TDDVLDKLLN TTRLTASSYG LQPYCTLVIR DATA SEQUENCE NKGLREQLVN HSFGQQKVAD SSALVIFAAK TGAVADIVDP YISELSQQRQ DATA SEQUENCE LTNEEAENTR NYFTQKLQAX SAATRKEWAV RQAYIGLGTF LLAAAELEVD DATA SEQUENCE SCPXEGIEHD AYDNILSLKD LGLSTVFACP VGYRSEADTT QFQKKVRQPL DATA SEQUENCE SRFKVVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.903 175.900 0.004 0.000 1.272 2 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 2 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 3 L N 2.087 123.311 121.223 0.002 0.000 2.201 3 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 3 L C 1.999 178.813 176.870 -0.093 0.000 1.105 3 L CA 2.021 56.809 54.840 -0.086 0.000 0.775 3 L CB -0.519 41.548 42.059 0.012 0.000 0.913 3 L HN 0.341 nan 8.230 nan 0.000 0.440 4 E N -0.541 119.629 120.200 -0.051 0.000 2.077 4 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 4 E C 2.087 178.651 176.600 -0.059 0.000 0.989 4 E CA 1.045 57.419 56.400 -0.043 0.000 0.800 4 E CB -0.043 29.647 29.700 -0.017 0.000 0.746 4 E HN 0.477 nan 8.360 nan 0.000 0.452 5 K N 0.604 120.949 120.400 -0.092 0.000 2.057 5 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 5 K C 2.253 178.792 176.600 -0.101 0.000 1.049 5 K CA 0.894 57.129 56.287 -0.088 0.000 0.931 5 K CB -0.127 32.309 32.500 -0.105 0.000 0.714 5 K HN 0.121 nan 8.250 nan 0.000 0.440 6 L N 1.092 122.167 121.223 -0.246 0.000 2.046 6 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 6 L C 2.617 179.495 176.870 0.012 0.000 1.077 6 L CA 1.124 55.861 54.840 -0.171 0.000 0.747 6 L CB -0.555 41.332 42.059 -0.288 0.000 0.896 6 L HN 0.242 nan 8.230 nan 0.000 0.432 7 Q N -0.081 119.705 119.800 -0.023 0.000 2.135 7 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 7 Q C 2.240 178.257 176.000 0.028 0.000 0.981 7 Q CA 1.313 57.118 55.803 0.004 0.000 0.856 7 Q CB -0.202 28.519 28.738 -0.030 0.000 0.902 7 Q HN 0.582 nan 8.270 nan 0.000 0.425 8 Q N -1.168 118.651 119.800 0.030 0.000 2.187 8 Q HA -0.127 4.212 4.340 -0.001 0.000 0.199 8 Q C 1.741 177.774 176.000 0.055 0.000 0.957 8 Q CA 0.655 56.474 55.803 0.026 0.000 0.857 8 Q CB -0.305 28.443 28.738 0.017 0.000 0.929 8 Q HN 0.478 nan 8.270 nan 0.000 0.453 9 W N 3.104 124.371 121.300 -0.054 0.000 2.407 9 W HA -0.124 4.535 4.660 -0.001 0.000 0.305 9 W C 0.896 177.422 176.519 0.012 0.000 1.196 9 W CA 0.786 58.110 57.345 -0.035 0.000 1.311 9 W CB 0.257 29.689 29.460 -0.047 0.000 1.135 9 W HN -0.021 nan 8.180 nan 0.000 0.514 10 R N 0.589 121.269 120.500 0.300 0.000 2.679 10 R HA 0.302 4.642 4.340 -0.001 0.000 0.269 10 R C -1.127 175.223 176.300 0.083 0.000 1.076 10 R CA 0.178 56.390 56.100 0.187 0.000 1.160 10 R CB 0.249 30.692 30.300 0.239 0.000 1.054 10 R HN 0.259 nan 8.270 nan 0.000 0.507 11 Y N -2.570 117.622 120.300 -0.180 0.000 2.713 11 Y HA 0.567 5.116 4.550 -0.001 0.000 0.335 11 Y C -1.690 174.132 175.900 -0.130 0.000 1.222 11 Y CA -1.559 56.438 58.100 -0.171 0.000 1.061 11 Y CB 0.754 39.066 38.460 -0.246 0.000 1.314 11 Y HN 0.815 nan 8.280 nan 0.000 0.453 12 A N 2.194 124.847 122.820 -0.279 0.000 2.671 12 A HA 0.420 4.740 4.320 -0.001 0.000 0.306 12 A C -0.085 177.141 177.584 -0.596 0.000 1.473 12 A CA -0.148 51.696 52.037 -0.321 0.000 1.155 12 A CB -1.511 17.416 19.000 -0.121 0.000 1.123 12 A HN 0.660 nan 8.150 nan 0.000 0.545 13 T N 2.361 116.340 114.554 -0.959 0.000 2.831 13 T HA 0.230 4.579 4.350 -0.001 0.000 0.291 13 T C 1.494 175.908 174.700 -0.477 0.000 0.981 13 T CA 0.717 62.165 62.100 -1.086 0.000 1.174 13 T CB 0.954 69.070 68.868 -1.253 0.000 0.929 13 T HN 0.760 nan 8.240 nan 0.000 0.532 14 A N 3.027 125.689 122.820 -0.263 0.000 1.997 14 A HA 0.207 4.527 4.320 -0.001 0.000 0.212 14 A C 0.908 178.470 177.584 -0.036 0.000 1.178 14 A CA 0.224 52.216 52.037 -0.075 0.000 0.698 14 A CB 0.286 19.283 19.000 -0.006 0.000 0.842 14 A HN 0.699 nan 8.150 nan 0.000 0.458 15 D N -1.105 119.228 120.400 -0.113 0.000 2.575 15 D HA 0.492 5.132 4.640 -0.001 0.000 0.250 15 D C -1.401 174.834 176.300 -0.107 0.000 1.279 15 D CA -0.556 53.433 54.000 -0.019 0.000 0.925 15 D CB 0.390 41.199 40.800 0.013 0.000 1.261 15 D HN 0.015 nan 8.370 nan 0.000 0.567 16 F N 1.542 121.509 119.950 0.027 0.000 2.375 16 F HA 0.323 4.850 4.527 -0.001 0.000 0.333 16 F C 1.590 177.427 175.800 0.062 0.000 1.104 16 F CA -0.392 57.631 58.000 0.039 0.000 1.149 16 F CB 1.362 40.377 39.000 0.024 0.000 1.190 16 F HN 0.242 nan 8.300 nan 0.000 0.533 17 S N 0.827 116.689 115.700 0.269 0.000 2.655 17 S HA 0.406 4.876 4.470 -0.001 0.000 0.265 17 S C 0.968 175.701 174.600 0.222 0.000 1.240 17 S CA -0.280 58.047 58.200 0.212 0.000 0.986 17 S CB 1.190 64.509 63.200 0.198 0.000 0.985 17 S HN 0.854 nan 8.310 nan 0.000 0.562 18 G N -0.454 108.447 108.800 0.167 0.000 3.262 18 G HA2 0.470 4.429 3.960 -0.001 0.000 0.228 18 G HA3 0.470 4.429 3.960 -0.001 0.000 0.228 18 G C 0.375 175.379 174.900 0.173 0.000 1.197 18 G CA 0.011 45.200 45.100 0.147 0.000 0.819 18 G HN 1.109 nan 8.290 nan 0.000 0.531 19 A N 0.376 123.331 122.820 0.224 0.000 2.401 19 A HA 0.449 4.768 4.320 -0.001 0.000 0.259 19 A C -0.096 177.686 177.584 0.331 0.000 1.103 19 A CA -0.520 51.667 52.037 0.251 0.000 0.789 19 A CB 0.145 19.287 19.000 0.236 0.000 1.035 19 A HN 0.478 nan 8.150 nan 0.000 0.491 20 H N 1.616 120.795 119.070 0.182 0.000 2.886 20 H HA 0.330 4.886 4.556 -0.001 0.000 0.329 20 H C -0.197 175.296 175.328 0.276 0.000 1.044 20 H CA 0.245 56.394 56.048 0.169 0.000 1.456 20 H CB 0.315 30.140 29.762 0.104 0.000 1.464 20 H HN 0.579 nan 8.280 nan 0.000 0.573 21 I N 5.528 125.964 120.570 -0.224 0.000 2.342 21 I HA 0.163 4.333 4.170 -0.001 0.000 0.291 21 I C 0.176 175.980 176.117 -0.521 0.000 1.010 21 I CA -0.420 60.776 61.300 -0.174 0.000 1.308 21 I CB 0.616 38.502 38.000 -0.190 0.000 1.400 21 I HN 0.814 nan 8.210 nan 0.000 0.488 22 T N 1.974 116.406 114.554 -0.204 0.000 2.868 22 T HA 0.149 4.499 4.350 -0.001 0.000 0.292 22 T C 0.828 175.496 174.700 -0.052 0.000 1.028 22 T CA -0.614 61.430 62.100 -0.095 0.000 1.059 22 T CB 1.094 70.000 68.868 0.063 0.000 0.991 22 T HN 0.547 nan 8.240 nan 0.000 0.531 23 D N 0.455 120.864 120.400 0.014 0.000 2.144 23 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 23 D C 1.621 177.928 176.300 0.012 0.000 0.984 23 D CA 1.334 55.343 54.000 0.015 0.000 0.834 23 D CB -0.350 40.472 40.800 0.036 0.000 0.955 23 D HN 0.815 nan 8.370 nan 0.000 0.465 24 D N -0.218 120.196 120.400 0.022 0.000 2.117 24 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 24 D C 2.058 178.364 176.300 0.010 0.000 0.987 24 D CA 0.679 54.690 54.000 0.018 0.000 0.829 24 D CB 0.155 40.970 40.800 0.024 0.000 0.961 24 D HN -0.056 nan 8.370 nan 0.000 0.460 25 V N 0.315 120.236 119.914 0.012 0.000 2.307 25 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 25 V C 2.463 178.547 176.094 -0.016 0.000 1.045 25 V CA 1.289 63.593 62.300 0.005 0.000 1.024 25 V CB -0.550 31.293 31.823 0.033 0.000 0.651 25 V HN 0.271 nan 8.190 nan 0.000 0.449 26 L N 0.374 121.584 121.223 -0.022 0.000 2.079 26 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 26 L C 2.005 178.876 176.870 0.002 0.000 1.081 26 L CA 2.040 56.871 54.840 -0.016 0.000 0.752 26 L CB -0.857 41.193 42.059 -0.016 0.000 0.896 26 L HN 0.318 nan 8.230 nan 0.000 0.433 27 D N -0.602 119.799 120.400 0.002 0.000 2.144 27 D HA -0.160 4.480 4.640 -0.001 0.000 0.200 27 D C 2.190 178.493 176.300 0.005 0.000 0.978 27 D CA 1.048 55.051 54.000 0.005 0.000 0.833 27 D CB 0.027 40.829 40.800 0.004 0.000 0.961 27 D HN 0.352 nan 8.370 nan 0.000 0.470 28 K N -0.024 120.375 120.400 -0.001 0.000 2.097 28 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 28 K C 1.925 178.520 176.600 -0.008 0.000 1.050 28 K CA 0.365 56.650 56.287 -0.004 0.000 0.938 28 K CB -0.111 32.383 32.500 -0.009 0.000 0.718 28 K HN 0.037 nan 8.250 nan 0.000 0.442 29 L N 1.397 122.604 121.223 -0.025 0.000 2.017 29 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 29 L C 1.755 178.650 176.870 0.041 0.000 1.073 29 L CA 1.679 56.486 54.840 -0.055 0.000 0.745 29 L CB -0.450 41.525 42.059 -0.139 0.000 0.894 29 L HN 0.134 nan 8.230 nan 0.000 0.432 30 L N -0.564 120.703 121.223 0.073 0.000 2.156 30 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 30 L C 2.281 179.188 176.870 0.062 0.000 1.095 30 L CA 1.244 56.144 54.840 0.099 0.000 0.770 30 L CB -0.692 41.399 42.059 0.053 0.000 0.914 30 L HN 0.406 nan 8.230 nan 0.000 0.439 31 N N -0.204 118.518 118.700 0.037 0.000 2.142 31 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 31 N C 1.711 177.247 175.510 0.042 0.000 1.023 31 N CA 1.829 54.895 53.050 0.027 0.000 0.852 31 N CB 0.029 38.526 38.487 0.016 0.000 0.998 31 N HN 0.085 nan 8.380 nan 0.000 0.424 32 T N -1.096 113.488 114.554 0.049 0.000 2.788 32 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 32 T C 1.681 176.443 174.700 0.104 0.000 1.044 32 T CA 1.728 63.865 62.100 0.062 0.000 1.139 32 T CB -0.630 68.266 68.868 0.047 0.000 0.867 32 T HN 0.323 nan 8.240 nan 0.000 0.454 33 T N 2.273 116.916 114.554 0.149 0.000 2.777 33 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 33 T C 2.054 176.859 174.700 0.175 0.000 1.040 33 T CA 1.232 63.475 62.100 0.238 0.000 1.141 33 T CB -0.228 68.870 68.868 0.383 0.000 0.868 33 T HN 0.558 nan 8.240 nan 0.000 0.444 34 R N 1.414 121.969 120.500 0.093 0.000 2.193 34 R HA 0.031 4.370 4.340 -0.001 0.000 0.229 34 R C 1.757 178.078 176.300 0.035 0.000 1.110 34 R CA 1.162 57.277 56.100 0.025 0.000 0.988 34 R CB -0.679 29.611 30.300 -0.017 0.000 0.871 34 R HN 0.352 nan 8.270 nan 0.000 0.458 35 L N 1.732 122.992 121.223 0.061 0.000 2.599 35 L HA 0.109 4.448 4.340 -0.001 0.000 0.230 35 L C 0.182 177.100 176.870 0.080 0.000 1.141 35 L CA -0.121 54.756 54.840 0.060 0.000 0.877 35 L CB -0.088 42.005 42.059 0.056 0.000 1.009 35 L HN 0.098 nan 8.230 nan 0.000 0.447 36 T N 1.382 116.002 114.554 0.111 0.000 2.928 36 T HA 0.281 4.630 4.350 -0.001 0.000 0.305 36 T C 0.709 175.477 174.700 0.114 0.000 1.035 36 T CA -0.371 61.809 62.100 0.134 0.000 1.145 36 T CB 1.136 70.128 68.868 0.206 0.000 0.963 36 T HN 0.305 nan 8.240 nan 0.000 0.545 37 A N 3.546 126.423 122.820 0.095 0.000 2.520 37 A HA 0.494 4.813 4.320 -0.001 0.000 0.235 37 A C 0.729 178.365 177.584 0.086 0.000 1.065 37 A CA -0.323 51.762 52.037 0.079 0.000 0.764 37 A CB -0.045 18.992 19.000 0.063 0.000 1.002 37 A HN 1.031 nan 8.150 nan 0.000 0.502 38 S N 0.402 116.140 115.700 0.062 0.000 2.579 38 S HA 0.583 5.053 4.470 -0.001 0.000 0.272 38 S C -0.169 174.452 174.600 0.035 0.000 1.141 38 S CA -0.014 58.213 58.200 0.045 0.000 0.843 38 S CB 1.067 64.295 63.200 0.047 0.000 1.122 38 S HN 1.632 nan 8.310 nan 0.000 0.468 39 S N 1.098 116.826 115.700 0.047 0.000 2.596 39 S HA 0.142 4.612 4.470 -0.001 0.000 0.298 39 S C -0.081 174.675 174.600 0.261 0.000 1.255 39 S CA 0.364 58.657 58.200 0.155 0.000 1.083 39 S CB -1.344 62.107 63.200 0.419 0.000 0.837 39 S HN 1.112 nan 8.310 nan 0.000 0.499 40 Y N 1.964 122.355 120.300 0.153 0.000 4.819 40 Y HA -0.332 4.217 4.550 -0.001 0.000 0.230 40 Y C 1.593 177.377 175.900 -0.193 0.000 1.009 40 Y CA 1.473 59.616 58.100 0.073 0.000 1.971 40 Y CB -1.847 36.693 38.460 0.134 0.000 1.587 40 Y HN 1.293 nan 8.280 nan 0.000 0.587 41 G N -0.285 108.494 108.800 -0.035 0.000 2.166 41 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 41 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 41 G C 0.854 175.535 174.900 -0.364 0.000 0.986 41 G CA 0.466 45.497 45.100 -0.115 0.000 0.683 41 G HN 0.546 nan 8.290 nan 0.000 0.527 42 L N -0.503 120.501 121.223 -0.366 0.000 2.478 42 L HA 0.131 4.471 4.340 -0.001 0.000 0.223 42 L C 1.641 178.433 176.870 -0.131 0.000 1.140 42 L CA 0.846 55.472 54.840 -0.356 0.000 0.842 42 L CB -0.210 41.773 42.059 -0.127 0.000 0.953 42 L HN 0.448 nan 8.230 nan 0.000 0.452 43 Q N 0.531 120.264 119.800 -0.112 0.000 2.426 43 Q HA -0.173 4.166 4.340 -0.001 0.000 0.359 43 Q C -1.809 174.074 176.000 -0.195 0.000 1.381 43 Q CA -0.187 55.517 55.803 -0.165 0.000 1.060 43 Q CB -0.751 27.853 28.738 -0.224 0.000 1.253 43 Q HN 0.357 nan 8.270 nan 0.000 0.363 44 P HA -0.012 nan 4.420 nan 0.000 0.226 44 P C -1.083 176.263 177.300 0.077 0.000 1.758 44 P CA 0.553 63.627 63.100 -0.043 0.000 0.896 44 P CB -0.514 31.080 31.700 -0.177 0.000 1.784 45 Y N -1.643 118.592 120.300 -0.108 0.000 2.750 45 Y HA 0.642 5.191 4.550 -0.001 0.000 0.335 45 Y C -0.912 174.918 175.900 -0.116 0.000 1.252 45 Y CA -1.603 56.432 58.100 -0.108 0.000 1.064 45 Y CB 0.265 38.660 38.460 -0.107 0.000 1.321 45 Y HN 0.196 nan 8.280 nan 0.000 0.451 46 C N -0.650 118.623 119.300 -0.045 0.000 3.332 46 C HA 0.940 5.399 4.460 -0.001 0.000 0.329 46 C C -0.576 174.274 174.990 -0.233 0.000 1.434 46 C CA -0.275 58.627 59.018 -0.193 0.000 1.314 46 C CB 1.490 29.133 27.740 -0.162 0.000 1.664 46 C HN 1.339 nan 8.230 nan 0.000 0.457 47 T N 0.299 114.656 114.554 -0.328 0.000 2.786 47 T HA 0.661 5.010 4.350 -0.001 0.000 0.283 47 T C -0.687 173.866 174.700 -0.245 0.000 0.992 47 T CA -0.446 61.385 62.100 -0.448 0.000 0.954 47 T CB 0.612 69.132 68.868 -0.581 0.000 0.934 47 T HN 0.748 nan 8.240 nan 0.000 0.440 48 L N 3.109 124.216 121.223 -0.192 0.000 2.312 48 L HA 0.654 4.993 4.340 -0.001 0.000 0.281 48 L C -0.340 176.476 176.870 -0.090 0.000 1.070 48 L CA -1.248 53.525 54.840 -0.112 0.000 0.805 48 L CB 1.448 43.461 42.059 -0.078 0.000 1.174 48 L HN 0.439 nan 8.230 nan 0.000 0.434 49 V N 4.882 124.759 119.914 -0.063 0.000 2.384 49 V HA 0.481 4.600 4.120 -0.001 0.000 0.287 49 V C -0.016 176.059 176.094 -0.032 0.000 1.020 49 V CA -0.266 62.010 62.300 -0.039 0.000 0.850 49 V CB 1.765 33.570 31.823 -0.029 0.000 0.987 49 V HN 0.515 nan 8.190 nan 0.000 0.436 50 I N 4.988 125.541 120.570 -0.029 0.000 2.466 50 I HA 0.532 4.701 4.170 -0.001 0.000 0.289 50 I C 0.716 176.817 176.117 -0.027 0.000 1.026 50 I CA -0.499 60.783 61.300 -0.031 0.000 1.078 50 I CB 2.400 40.375 38.000 -0.042 0.000 1.249 50 I HN 0.535 nan 8.210 nan 0.000 0.429 51 R N 1.814 122.304 120.500 -0.017 0.000 2.221 51 R HA 0.130 4.470 4.340 -0.001 0.000 0.195 51 R C 0.832 177.128 176.300 -0.008 0.000 0.956 51 R CA -0.240 55.856 56.100 -0.006 0.000 1.064 51 R CB 0.161 30.474 30.300 0.022 0.000 1.049 51 R HN 0.553 nan 8.270 nan 0.000 0.534 52 N N 2.221 120.913 118.700 -0.014 0.000 2.217 52 N HA -0.149 4.591 4.740 -0.001 0.000 0.268 52 N C 0.552 176.048 175.510 -0.022 0.000 1.290 52 N CA 0.695 53.735 53.050 -0.017 0.000 0.831 52 N CB 0.950 39.421 38.487 -0.027 0.000 1.057 52 N HN -0.022 nan 8.380 nan 0.000 0.481 53 K N 3.352 123.744 120.400 -0.014 0.000 2.116 53 K HA 0.081 4.400 4.320 -0.001 0.000 0.203 53 K C 1.749 178.337 176.600 -0.020 0.000 1.052 53 K CA 1.318 57.597 56.287 -0.013 0.000 0.952 53 K CB -0.517 31.982 32.500 -0.001 0.000 0.729 53 K HN 0.680 nan 8.250 nan 0.000 0.446 54 G N 0.514 109.301 108.800 -0.022 0.000 2.395 54 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.214 54 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.214 54 G C 1.314 176.192 174.900 -0.038 0.000 1.177 54 G CA 0.541 45.626 45.100 -0.024 0.000 0.794 54 G HN 0.245 nan 8.290 nan 0.000 0.532 55 L N 0.981 122.175 121.223 -0.049 0.000 2.064 55 L HA -0.131 4.208 4.340 -0.001 0.000 0.216 55 L C 2.801 179.613 176.870 -0.097 0.000 1.077 55 L CA 1.852 56.648 54.840 -0.074 0.000 0.766 55 L CB -0.509 41.503 42.059 -0.077 0.000 0.890 55 L HN 0.181 nan 8.230 nan 0.000 0.435 56 R N -0.949 119.504 120.500 -0.078 0.000 2.119 56 R HA -0.073 4.267 4.340 -0.001 0.000 0.222 56 R C 2.075 178.340 176.300 -0.059 0.000 1.088 56 R CA 1.139 57.189 56.100 -0.084 0.000 0.984 56 R CB -0.238 30.026 30.300 -0.061 0.000 0.884 56 R HN 0.506 nan 8.270 nan 0.000 0.447 57 E N 0.923 121.100 120.200 -0.038 0.000 2.110 57 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 57 E C 2.025 178.612 176.600 -0.021 0.000 0.988 57 E CA 1.112 57.499 56.400 -0.021 0.000 0.804 57 E CB 0.030 29.723 29.700 -0.012 0.000 0.745 57 E HN 0.308 nan 8.360 nan 0.000 0.458 58 Q N 0.685 120.466 119.800 -0.032 0.000 2.084 58 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 58 Q C 2.129 178.132 176.000 0.004 0.000 0.978 58 Q CA 1.124 56.920 55.803 -0.011 0.000 0.844 58 Q CB 0.003 28.715 28.738 -0.042 0.000 0.898 58 Q HN 0.295 nan 8.270 nan 0.000 0.426 59 L N -0.282 120.871 121.223 -0.116 0.000 2.141 59 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 59 L C 2.362 179.227 176.870 -0.008 0.000 1.094 59 L CA 0.475 55.181 54.840 -0.224 0.000 0.763 59 L CB -0.369 41.376 42.059 -0.523 0.000 0.908 59 L HN 0.142 nan 8.230 nan 0.000 0.437 60 V N 0.460 120.376 119.914 0.004 0.000 2.324 60 V HA -0.341 3.778 4.120 -0.001 0.000 0.250 60 V C 2.276 178.368 176.094 -0.002 0.000 1.060 60 V CA 2.250 64.568 62.300 0.030 0.000 1.042 60 V CB -0.733 31.100 31.823 0.018 0.000 0.650 60 V HN 0.551 nan 8.190 nan 0.000 0.450 61 N N -0.553 118.127 118.700 -0.033 0.000 2.364 61 N HA -0.162 4.578 4.740 -0.001 0.000 0.183 61 N C 1.367 176.645 175.510 -0.387 0.000 1.022 61 N CA 1.209 54.157 53.050 -0.170 0.000 0.883 61 N CB -0.189 38.199 38.487 -0.165 0.000 0.965 61 N HN 0.652 nan 8.380 nan 0.000 0.438 62 H N -1.684 117.324 119.070 -0.104 0.000 2.469 62 H HA 0.359 4.915 4.556 -0.001 0.000 0.286 62 H C -0.110 175.149 175.328 -0.115 0.000 1.106 62 H CA -0.025 55.941 56.048 -0.137 0.000 1.055 62 H CB 0.475 30.207 29.762 -0.049 0.000 1.618 62 H HN 0.094 nan 8.280 nan 0.000 0.559 63 S N 0.224 115.893 115.700 -0.053 0.000 2.941 63 S HA 0.118 4.587 4.470 -0.001 0.000 0.251 63 S C 0.015 174.711 174.600 0.160 0.000 1.029 63 S CA -0.535 57.712 58.200 0.077 0.000 1.062 63 S CB -0.104 63.216 63.200 0.201 0.000 0.977 63 S HN 0.339 nan 8.310 nan 0.000 0.552 64 F N 1.401 121.373 119.950 0.036 0.000 3.067 64 F HA -0.240 4.287 4.527 -0.001 0.000 0.279 64 F C 1.302 177.111 175.800 0.015 0.000 0.945 64 F CA 0.614 58.623 58.000 0.016 0.000 0.948 64 F CB -2.192 36.820 39.000 0.020 0.000 0.898 64 F HN 0.490 nan 8.300 nan 0.000 0.746 65 G N 0.077 108.926 108.800 0.081 0.000 2.225 65 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.267 65 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.267 65 G C 0.183 175.136 174.900 0.088 0.000 1.024 65 G CA 0.235 45.374 45.100 0.065 0.000 0.784 65 G HN 0.627 nan 8.290 nan 0.000 0.507 66 Q N -0.224 119.645 119.800 0.116 0.000 2.381 66 Q HA 0.231 4.570 4.340 -0.001 0.000 0.243 66 Q C 1.455 177.510 176.000 0.092 0.000 1.154 66 Q CA -0.402 55.467 55.803 0.110 0.000 0.899 66 Q CB 0.623 29.439 28.738 0.131 0.000 1.396 66 Q HN 0.342 nan 8.270 nan 0.000 0.485 67 Q N 2.126 121.974 119.800 0.079 0.000 2.291 67 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 67 Q C 1.478 177.526 176.000 0.080 0.000 0.976 67 Q CA 1.232 57.076 55.803 0.069 0.000 0.875 67 Q CB 0.143 28.918 28.738 0.063 0.000 0.927 67 Q HN 0.610 nan 8.270 nan 0.000 0.450 68 K N -0.623 119.846 120.400 0.116 0.000 2.218 68 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 68 K C 1.807 178.414 176.600 0.013 0.000 1.046 68 K CA 1.518 57.897 56.287 0.153 0.000 0.933 68 K CB -0.497 32.175 32.500 0.287 0.000 0.728 68 K HN -0.071 nan 8.250 nan 0.000 0.454 69 V N 1.387 121.320 119.914 0.031 0.000 2.392 69 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 69 V C 2.537 178.609 176.094 -0.038 0.000 1.059 69 V CA 2.142 64.445 62.300 0.005 0.000 1.051 69 V CB -0.539 31.328 31.823 0.073 0.000 0.658 69 V HN 0.629 nan 8.190 nan 0.000 0.455 70 A N -1.038 121.769 122.820 -0.021 0.000 1.973 70 A HA -0.030 4.290 4.320 -0.001 0.000 0.210 70 A C 1.909 179.476 177.584 -0.027 0.000 1.200 70 A CA 0.848 52.869 52.037 -0.026 0.000 0.707 70 A CB -0.310 18.686 19.000 -0.007 0.000 0.862 70 A HN 0.457 nan 8.150 nan 0.000 0.461 71 D N 1.075 121.471 120.400 -0.006 0.000 2.178 71 D HA -0.050 4.589 4.640 -0.001 0.000 0.201 71 D C 1.513 177.814 176.300 0.001 0.000 0.980 71 D CA 1.179 55.198 54.000 0.032 0.000 0.842 71 D CB -0.352 40.511 40.800 0.105 0.000 0.948 71 D HN 0.512 nan 8.370 nan 0.000 0.472 72 S N -0.698 114.899 115.700 -0.171 0.000 2.580 72 S HA 0.040 4.510 4.470 -0.001 0.000 0.266 72 S C 1.447 175.953 174.600 -0.157 0.000 1.354 72 S CA -0.124 57.860 58.200 -0.360 0.000 1.008 72 S CB 1.664 64.325 63.200 -0.899 0.000 0.898 72 S HN 0.018 nan 8.310 nan 0.000 0.555 73 S N 0.920 116.553 115.700 -0.111 0.000 2.387 73 S HA 0.260 4.729 4.470 -0.001 0.000 0.226 73 S C 0.604 175.167 174.600 -0.061 0.000 1.026 73 S CA 0.685 58.866 58.200 -0.032 0.000 0.972 73 S CB -0.778 62.414 63.200 -0.013 0.000 0.814 73 S HN 1.244 nan 8.310 nan 0.000 0.477 74 A N 0.039 122.789 122.820 -0.117 0.000 2.587 74 A HA 0.717 5.037 4.320 -0.001 0.000 0.293 74 A C -1.789 175.737 177.584 -0.097 0.000 1.087 74 A CA -0.659 51.329 52.037 -0.081 0.000 0.692 74 A CB 1.223 20.189 19.000 -0.058 0.000 1.291 74 A HN 0.367 nan 8.150 nan 0.000 0.407 75 L N 1.427 122.617 121.223 -0.056 0.000 2.333 75 L HA 0.711 5.051 4.340 -0.001 0.000 0.280 75 L C -1.141 175.729 176.870 -0.000 0.000 1.004 75 L CA -0.389 54.431 54.840 -0.033 0.000 0.820 75 L CB 1.805 43.849 42.059 -0.025 0.000 1.247 75 L HN 0.456 nan 8.230 nan 0.000 0.416 76 V N 6.695 126.627 119.914 0.030 0.000 2.398 76 V HA 0.473 4.593 4.120 -0.001 0.000 0.286 76 V C 0.039 176.131 176.094 -0.003 0.000 1.026 76 V CA -0.358 61.942 62.300 0.000 0.000 0.868 76 V CB 1.486 33.329 31.823 0.032 0.000 0.982 76 V HN 0.586 nan 8.190 nan 0.000 0.443 77 I N 5.086 125.626 120.570 -0.051 0.000 2.362 77 I HA 0.410 4.579 4.170 -0.001 0.000 0.289 77 I C -0.692 175.338 176.117 -0.145 0.000 0.994 77 I CA -0.334 60.945 61.300 -0.035 0.000 1.158 77 I CB 1.418 39.422 38.000 0.007 0.000 1.315 77 I HN 0.387 nan 8.210 nan 0.000 0.451 78 F N 5.149 124.826 119.950 -0.454 0.000 2.445 78 F HA 0.501 5.027 4.527 -0.001 0.000 0.359 78 F C 0.694 176.205 175.800 -0.482 0.000 1.101 78 F CA -0.269 57.395 58.000 -0.559 0.000 1.177 78 F CB 0.958 39.307 39.000 -1.084 0.000 1.110 78 F HN 0.417 nan 8.300 nan 0.000 0.522 79 A N 3.048 125.780 122.820 -0.147 0.000 2.343 79 A HA 0.819 5.138 4.320 -0.001 0.000 0.308 79 A C -0.617 176.953 177.584 -0.024 0.000 1.092 79 A CA -0.683 51.298 52.037 -0.094 0.000 0.751 79 A CB 0.663 19.623 19.000 -0.067 0.000 1.203 79 A HN 0.863 nan 8.150 nan 0.000 0.452 80 A N 2.569 125.372 122.820 -0.027 0.000 2.354 80 A HA 0.533 4.853 4.320 -0.001 0.000 0.269 80 A C 0.185 177.789 177.584 0.034 0.000 1.109 80 A CA -0.404 51.645 52.037 0.020 0.000 0.800 80 A CB 0.145 19.143 19.000 -0.003 0.000 1.045 80 A HN 0.731 nan 8.150 nan 0.000 0.489 81 K N 1.878 122.311 120.400 0.054 0.000 2.338 81 K HA 0.226 4.546 4.320 -0.001 0.000 0.290 81 K C 0.288 176.936 176.600 0.079 0.000 1.069 81 K CA 0.577 56.897 56.287 0.055 0.000 0.941 81 K CB 0.233 32.767 32.500 0.057 0.000 1.023 81 K HN 0.782 nan 8.250 nan 0.000 0.477 82 T N -1.217 113.373 114.554 0.060 0.000 3.231 82 T HA 0.197 4.547 4.350 -0.001 0.000 0.292 82 T C 0.814 175.543 174.700 0.050 0.000 1.001 82 T CA -0.510 61.628 62.100 0.064 0.000 0.920 82 T CB 0.708 69.607 68.868 0.051 0.000 1.140 82 T HN 0.468 nan 8.240 nan 0.000 0.525 83 G N 1.650 110.477 108.800 0.045 0.000 3.227 83 G HA2 0.651 4.610 3.960 -0.001 0.000 0.171 83 G HA3 0.651 4.610 3.960 -0.001 0.000 0.171 83 G C 0.143 175.064 174.900 0.035 0.000 1.463 83 G CA -0.396 44.724 45.100 0.033 0.000 1.016 83 G HN 0.640 nan 8.290 nan 0.000 0.594 84 A N -0.695 122.142 122.820 0.028 0.000 2.477 84 A HA 0.417 4.737 4.320 -0.001 0.000 0.246 84 A C 1.494 179.098 177.584 0.034 0.000 1.078 84 A CA -0.193 51.859 52.037 0.025 0.000 0.770 84 A CB 0.737 19.748 19.000 0.019 0.000 1.011 84 A HN 0.663 nan 8.150 nan 0.000 0.494 85 V N 2.932 122.863 119.914 0.028 0.000 2.380 85 V HA -0.342 3.778 4.120 -0.001 0.000 0.251 85 V C 2.895 179.012 176.094 0.038 0.000 1.063 85 V CA 2.621 64.939 62.300 0.031 0.000 1.055 85 V CB -1.300 30.527 31.823 0.006 0.000 0.657 85 V HN 1.021 nan 8.190 nan 0.000 0.455 86 A N -0.235 122.604 122.820 0.032 0.000 1.978 86 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 86 A C 1.893 179.501 177.584 0.041 0.000 1.170 86 A CA 1.989 54.048 52.037 0.036 0.000 0.636 86 A CB -0.517 18.500 19.000 0.027 0.000 0.810 86 A HN 0.557 nan 8.150 nan 0.000 0.448 87 D N -0.637 119.786 120.400 0.037 0.000 2.348 87 D HA 0.036 4.676 4.640 -0.001 0.000 0.216 87 D C 1.603 177.929 176.300 0.043 0.000 0.970 87 D CA 0.616 54.637 54.000 0.034 0.000 0.889 87 D CB -0.020 40.796 40.800 0.026 0.000 0.912 87 D HN 0.579 nan 8.370 nan 0.000 0.524 88 I N -0.479 120.128 120.570 0.062 0.000 2.729 88 I HA -0.114 4.055 4.170 -0.001 0.000 0.256 88 I C 2.232 178.392 176.117 0.073 0.000 1.115 88 I CA 0.278 61.624 61.300 0.077 0.000 1.446 88 I CB 0.157 38.240 38.000 0.138 0.000 1.176 88 I HN -0.180 nan 8.210 nan 0.000 0.446 89 V N 0.885 120.843 119.914 0.073 0.000 2.323 89 V HA -0.233 3.887 4.120 -0.001 0.000 0.244 89 V C 1.988 178.159 176.094 0.128 0.000 1.041 89 V CA 1.870 64.229 62.300 0.097 0.000 1.025 89 V CB -0.576 31.313 31.823 0.110 0.000 0.656 89 V HN 0.347 nan 8.190 nan 0.000 0.451 90 D N -0.345 120.108 120.400 0.089 0.000 2.097 90 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 90 D C -0.174 176.163 176.300 0.060 0.000 0.989 90 D CA 1.494 55.537 54.000 0.071 0.000 0.827 90 D CB -1.628 39.199 40.800 0.046 0.000 0.966 90 D HN 0.362 nan 8.370 nan 0.000 0.456 91 P HA -0.143 nan 4.420 nan 0.000 0.217 91 P C 1.337 178.673 177.300 0.060 0.000 1.150 91 P CA 0.881 64.006 63.100 0.041 0.000 0.832 91 P CB -0.087 31.632 31.700 0.031 0.000 0.787 92 Y N 0.588 120.874 120.300 -0.024 0.000 2.097 92 Y HA -0.213 4.337 4.550 -0.001 0.000 0.282 92 Y C 2.060 177.962 175.900 0.004 0.000 1.152 92 Y CA 1.497 59.577 58.100 -0.032 0.000 1.136 92 Y CB -0.981 37.424 38.460 -0.092 0.000 0.975 92 Y HN -0.206 nan 8.280 nan 0.000 0.498 93 I N -0.502 120.046 120.570 -0.037 0.000 2.264 93 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 93 I C 2.476 178.527 176.117 -0.111 0.000 1.111 93 I CA 1.599 62.848 61.300 -0.085 0.000 1.382 93 I CB -1.632 36.406 38.000 0.063 0.000 1.060 93 I HN 0.226 nan 8.210 nan 0.000 0.418 94 S N 0.386 116.047 115.700 -0.065 0.000 2.353 94 S HA -0.232 4.238 4.470 -0.001 0.000 0.222 94 S C 1.962 176.512 174.600 -0.084 0.000 1.035 94 S CA 1.723 59.891 58.200 -0.053 0.000 1.025 94 S CB -0.134 63.050 63.200 -0.027 0.000 0.902 94 S HN 0.423 nan 8.310 nan 0.000 0.440 95 E N 1.034 121.166 120.200 -0.114 0.000 2.072 95 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 95 E C 1.935 178.433 176.600 -0.171 0.000 0.985 95 E CA 0.598 56.928 56.400 -0.118 0.000 0.801 95 E CB -0.426 29.219 29.700 -0.092 0.000 0.750 95 E HN 0.314 nan 8.360 nan 0.000 0.452 96 L N 0.197 121.226 121.223 -0.323 0.000 2.012 96 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 96 L C 2.145 178.928 176.870 -0.145 0.000 1.073 96 L CA 2.128 56.782 54.840 -0.310 0.000 0.748 96 L CB -0.843 40.905 42.059 -0.518 0.000 0.891 96 L HN 0.056 nan 8.230 nan 0.000 0.431 97 S N -1.332 114.298 115.700 -0.117 0.000 2.368 97 S HA -0.257 4.212 4.470 -0.001 0.000 0.225 97 S C 1.915 176.488 174.600 -0.045 0.000 1.030 97 S CA 1.361 59.525 58.200 -0.059 0.000 0.999 97 S CB -0.413 62.762 63.200 -0.041 0.000 0.844 97 S HN 0.663 nan 8.310 nan 0.000 0.459 98 Q N 0.825 120.595 119.800 -0.050 0.000 2.079 98 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 98 Q C 2.173 178.155 176.000 -0.030 0.000 0.974 98 Q CA 1.260 57.042 55.803 -0.035 0.000 0.840 98 Q CB -0.536 28.181 28.738 -0.034 0.000 0.898 98 Q HN 0.598 nan 8.270 nan 0.000 0.430 99 Q N -0.170 119.607 119.800 -0.038 0.000 2.137 99 Q HA 0.119 4.458 4.340 -0.001 0.000 0.198 99 Q C 1.981 177.971 176.000 -0.015 0.000 0.960 99 Q CA 1.259 57.047 55.803 -0.024 0.000 0.847 99 Q CB -0.061 28.661 28.738 -0.026 0.000 0.915 99 Q HN 0.522 nan 8.270 nan 0.000 0.448 100 R N 0.424 120.912 120.500 -0.020 0.000 2.432 100 R HA 0.101 4.440 4.340 -0.001 0.000 0.260 100 R C -0.253 176.043 176.300 -0.006 0.000 0.935 100 R CA -0.136 55.960 56.100 -0.007 0.000 1.080 100 R CB 0.610 30.910 30.300 -0.001 0.000 1.155 100 R HN 0.095 nan 8.270 nan 0.000 0.531 101 Q N 0.827 120.620 119.800 -0.011 0.000 2.452 101 Q HA -0.188 4.152 4.340 -0.001 0.000 0.318 101 Q C -0.496 175.501 176.000 -0.005 0.000 1.386 101 Q CA 0.895 56.693 55.803 -0.008 0.000 0.872 101 Q CB -2.023 26.713 28.738 -0.004 0.000 1.151 101 Q HN 0.450 nan 8.270 nan 0.000 0.417 102 L N 0.446 121.665 121.223 -0.007 0.000 2.452 102 L HA 0.211 4.551 4.340 -0.001 0.000 0.267 102 L C 1.558 178.427 176.870 -0.001 0.000 1.188 102 L CA 0.153 54.992 54.840 -0.001 0.000 0.821 102 L CB 0.338 42.398 42.059 0.001 0.000 1.102 102 L HN 0.273 nan 8.230 nan 0.000 0.470 103 T N -1.876 112.680 114.554 0.002 0.000 2.813 103 T HA 0.052 4.402 4.350 -0.001 0.000 0.297 103 T C 1.052 175.755 174.700 0.004 0.000 1.036 103 T CA -0.689 61.412 62.100 0.002 0.000 1.044 103 T CB 0.658 69.528 68.868 0.002 0.000 0.993 103 T HN 0.475 nan 8.240 nan 0.000 0.535 104 N N 0.587 119.289 118.700 0.004 0.000 2.149 104 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 104 N C 1.758 177.274 175.510 0.010 0.000 1.019 104 N CA 1.450 54.504 53.050 0.007 0.000 0.857 104 N CB -0.470 38.020 38.487 0.005 0.000 0.997 104 N HN 0.906 nan 8.380 nan 0.000 0.426 105 E N 1.053 121.257 120.200 0.007 0.000 2.058 105 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 105 E C 1.370 177.976 176.600 0.010 0.000 0.997 105 E CA 1.156 57.560 56.400 0.008 0.000 0.801 105 E CB 0.063 29.765 29.700 0.004 0.000 0.746 105 E HN 0.421 nan 8.360 nan 0.000 0.450 106 E N 0.064 120.270 120.200 0.009 0.000 2.072 106 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 106 E C 2.025 178.642 176.600 0.027 0.000 0.985 106 E CA 0.896 57.304 56.400 0.013 0.000 0.801 106 E CB -0.124 29.582 29.700 0.010 0.000 0.750 106 E HN 0.371 nan 8.360 nan 0.000 0.452 107 A N 1.526 124.362 122.820 0.027 0.000 1.877 107 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 107 A C 2.003 179.620 177.584 0.056 0.000 1.186 107 A CA 1.270 53.330 52.037 0.039 0.000 0.620 107 A CB -0.280 18.733 19.000 0.022 0.000 0.822 107 A HN 0.047 nan 8.150 nan 0.000 0.443 108 E N 0.676 120.900 120.200 0.040 0.000 2.077 108 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 108 E C 1.796 178.424 176.600 0.047 0.000 0.989 108 E CA 1.113 57.538 56.400 0.042 0.000 0.800 108 E CB -0.562 29.154 29.700 0.027 0.000 0.746 108 E HN 0.572 nan 8.360 nan 0.000 0.452 109 N N 0.273 118.994 118.700 0.034 0.000 2.104 109 N HA -0.100 4.639 4.740 -0.001 0.000 0.190 109 N C 1.820 177.358 175.510 0.047 0.000 1.024 109 N CA 1.583 54.650 53.050 0.028 0.000 0.853 109 N CB -0.511 37.978 38.487 0.004 0.000 1.008 109 N HN 0.175 nan 8.380 nan 0.000 0.424 110 T N 0.933 115.529 114.554 0.070 0.000 2.812 110 T HA -0.062 4.287 4.350 -0.001 0.000 0.264 110 T C 1.952 176.788 174.700 0.227 0.000 1.042 110 T CA 0.603 62.778 62.100 0.125 0.000 1.140 110 T CB 0.069 69.051 68.868 0.190 0.000 0.870 110 T HN 0.252 nan 8.240 nan 0.000 0.445 111 R N 1.262 121.887 120.500 0.208 0.000 2.112 111 R HA -0.173 4.167 4.340 -0.001 0.000 0.242 111 R C 2.129 178.513 176.300 0.140 0.000 1.137 111 R CA 1.870 58.094 56.100 0.206 0.000 0.944 111 R CB -0.293 30.083 30.300 0.127 0.000 0.857 111 R HN 0.294 nan 8.270 nan 0.000 0.435 112 N N -0.230 118.520 118.700 0.082 0.000 2.166 112 N HA -0.204 4.535 4.740 -0.001 0.000 0.186 112 N C 1.473 176.982 175.510 -0.002 0.000 1.019 112 N CA 1.187 54.259 53.050 0.036 0.000 0.856 112 N CB -0.621 37.883 38.487 0.028 0.000 0.993 112 N HN 0.330 nan 8.380 nan 0.000 0.426 113 Y N 0.849 121.064 120.300 -0.142 0.000 2.097 113 Y HA -0.195 4.355 4.550 -0.001 0.000 0.282 113 Y C 1.867 177.563 175.900 -0.340 0.000 1.152 113 Y CA 1.532 59.455 58.100 -0.295 0.000 1.136 113 Y CB -0.681 37.504 38.460 -0.459 0.000 0.975 113 Y HN -0.109 nan 8.280 nan 0.000 0.498 114 F N -0.169 119.660 119.950 -0.202 0.000 2.234 114 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 114 F C 2.493 178.127 175.800 -0.278 0.000 1.087 114 F CA 1.764 59.565 58.000 -0.331 0.000 1.340 114 F CB -1.194 37.739 39.000 -0.113 0.000 1.031 114 F HN -0.015 nan 8.300 nan 0.000 0.500 115 T N -0.528 114.020 114.554 -0.011 0.000 2.737 115 T HA -0.211 4.139 4.350 -0.001 0.000 0.265 115 T C 2.087 176.723 174.700 -0.106 0.000 1.038 115 T CA 1.344 63.424 62.100 -0.034 0.000 1.144 115 T CB -0.305 68.562 68.868 -0.002 0.000 0.866 115 T HN 0.200 nan 8.240 nan 0.000 0.434 116 Q N 1.777 121.489 119.800 -0.146 0.000 2.061 116 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 116 Q C 2.262 178.125 176.000 -0.227 0.000 0.984 116 Q CA 1.900 57.603 55.803 -0.167 0.000 0.846 116 Q CB -0.334 28.303 28.738 -0.167 0.000 0.902 116 Q HN 0.517 nan 8.270 nan 0.000 0.421 117 K N -0.404 119.782 120.400 -0.357 0.000 2.026 117 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 117 K C 2.271 178.679 176.600 -0.319 0.000 1.048 117 K CA 1.288 57.337 56.287 -0.396 0.000 0.929 117 K CB -0.079 32.045 32.500 -0.627 0.000 0.713 117 K HN 0.165 nan 8.250 nan 0.000 0.439 118 L N 1.332 122.379 121.223 -0.292 0.000 2.109 118 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 118 L C 2.403 179.165 176.870 -0.180 0.000 1.086 118 L CA 1.466 56.138 54.840 -0.281 0.000 0.760 118 L CB -0.462 41.463 42.059 -0.224 0.000 0.910 118 L HN 0.239 nan 8.230 nan 0.000 0.437 119 Q N -0.428 119.290 119.800 -0.136 0.000 2.297 119 Q HA 0.078 4.418 4.340 -0.001 0.000 0.204 119 Q C 1.122 177.067 176.000 -0.091 0.000 0.962 119 Q CA 0.782 56.530 55.803 -0.092 0.000 0.879 119 Q CB -0.272 28.423 28.738 -0.071 0.000 0.947 119 Q HN 0.491 nan 8.270 nan 0.000 0.462 123 A N 1.395 124.220 122.820 0.009 0.000 1.940 123 A HA 0.233 4.552 4.320 -0.001 0.000 0.219 123 A C 2.314 179.922 177.584 0.040 0.000 1.176 123 A CA 2.496 54.548 52.037 0.024 0.000 0.631 123 A CB -1.586 17.427 19.000 0.021 0.000 0.814 123 A HN 1.801 nan 8.150 nan 0.000 0.446 124 A N -1.297 121.543 122.820 0.033 0.000 1.873 124 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 124 A C 2.315 179.933 177.584 0.058 0.000 1.186 124 A CA 2.217 54.278 52.037 0.040 0.000 0.616 124 A CB -1.253 17.763 19.000 0.026 0.000 0.823 124 A HN 0.414 nan 8.150 nan 0.000 0.442 125 T N -0.835 113.749 114.554 0.050 0.000 2.746 125 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 125 T C 2.080 176.854 174.700 0.123 0.000 1.039 125 T CA 1.642 63.781 62.100 0.067 0.000 1.142 125 T CB -0.203 68.683 68.868 0.029 0.000 0.866 125 T HN 0.553 nan 8.240 nan 0.000 0.444 126 R N 0.941 121.503 120.500 0.105 0.000 2.090 126 R HA -0.006 4.334 4.340 -0.001 0.000 0.228 126 R C 2.432 178.918 176.300 0.310 0.000 1.110 126 R CA 1.350 57.560 56.100 0.184 0.000 0.973 126 R CB -0.081 30.265 30.300 0.076 0.000 0.869 126 R HN 0.294 nan 8.270 nan 0.000 0.440 127 K N 0.290 120.800 120.400 0.183 0.000 2.026 127 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 127 K C 1.872 178.563 176.600 0.151 0.000 1.048 127 K CA 1.871 58.250 56.287 0.153 0.000 0.929 127 K CB -0.033 32.520 32.500 0.089 0.000 0.713 127 K HN -0.002 nan 8.250 nan 0.000 0.439 128 E N 0.098 120.385 120.200 0.146 0.000 2.150 128 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 128 E C 1.528 178.230 176.600 0.169 0.000 0.985 128 E CA 1.208 57.681 56.400 0.122 0.000 0.814 128 E CB -0.404 29.350 29.700 0.090 0.000 0.752 128 E HN 0.515 nan 8.360 nan 0.000 0.466 129 W N 0.920 122.243 121.300 0.040 0.000 2.335 129 W HA -0.215 4.445 4.660 -0.001 0.000 0.311 129 W C 2.072 178.631 176.519 0.068 0.000 1.213 129 W CA 2.777 60.153 57.345 0.052 0.000 1.274 129 W CB -0.660 28.832 29.460 0.054 0.000 1.148 129 W HN 0.105 nan 8.180 nan 0.000 0.498 130 A N -0.117 122.673 122.820 -0.050 0.000 1.930 130 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 130 A C 2.042 179.512 177.584 -0.190 0.000 1.175 130 A CA 2.070 53.921 52.037 -0.310 0.000 0.627 130 A CB -1.195 17.788 19.000 -0.028 0.000 0.815 130 A HN 0.212 nan 8.150 nan 0.000 0.443 131 V N 0.139 120.025 119.914 -0.046 0.000 2.287 131 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 131 V C 2.659 178.811 176.094 0.096 0.000 1.053 131 V CA 2.431 64.746 62.300 0.024 0.000 1.027 131 V CB -0.829 31.059 31.823 0.108 0.000 0.646 131 V HN 0.547 nan 8.190 nan 0.000 0.447 132 R N -0.390 120.132 120.500 0.036 0.000 2.091 132 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 132 R C 2.440 178.713 176.300 -0.045 0.000 1.136 132 R CA 1.458 57.578 56.100 0.033 0.000 0.959 132 R CB -0.368 29.920 30.300 -0.019 0.000 0.856 132 R HN 0.516 nan 8.270 nan 0.000 0.437 133 Q N 0.135 119.804 119.800 -0.217 0.000 2.124 133 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 133 Q C 2.127 177.871 176.000 -0.426 0.000 0.977 133 Q CA 1.776 57.437 55.803 -0.237 0.000 0.850 133 Q CB -0.429 28.148 28.738 -0.268 0.000 0.901 133 Q HN 0.377 nan 8.270 nan 0.000 0.429 134 A N -0.161 122.269 122.820 -0.651 0.000 1.933 134 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 134 A C 1.850 179.195 177.584 -0.398 0.000 1.175 134 A CA 1.054 52.488 52.037 -1.004 0.000 0.628 134 A CB -0.758 17.811 19.000 -0.718 0.000 0.814 134 A HN 0.334 nan 8.150 nan 0.000 0.444 135 Y N 0.140 120.357 120.300 -0.138 0.000 2.293 135 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 135 Y C 2.156 177.970 175.900 -0.145 0.000 1.137 135 Y CA 1.401 59.429 58.100 -0.121 0.000 1.202 135 Y CB -0.327 38.067 38.460 -0.110 0.000 0.990 135 Y HN 0.258 nan 8.280 nan 0.000 0.537 136 I N -0.947 119.635 120.570 0.020 0.000 2.226 136 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 136 I C 2.665 178.815 176.117 0.055 0.000 1.100 136 I CA 1.523 62.842 61.300 0.032 0.000 1.374 136 I CB -0.984 37.042 38.000 0.043 0.000 1.057 136 I HN 0.237 nan 8.210 nan 0.000 0.413 137 G N 1.139 109.974 108.800 0.059 0.000 2.432 137 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 137 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 137 G C 1.663 176.674 174.900 0.185 0.000 1.135 137 G CA 0.457 45.712 45.100 0.258 0.000 0.767 137 G HN 0.251 nan 8.290 nan 0.000 0.550 138 L N 1.672 122.793 121.223 -0.170 0.000 2.046 138 L HA 0.127 4.467 4.340 -0.001 0.000 0.208 138 L C 2.757 179.603 176.870 -0.041 0.000 1.077 138 L CA 2.264 56.902 54.840 -0.338 0.000 0.747 138 L CB -1.014 40.606 42.059 -0.732 0.000 0.896 138 L HN 0.153 nan 8.230 nan 0.000 0.432 139 G N -1.811 106.979 108.800 -0.017 0.000 2.446 139 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 139 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 139 G C 1.434 176.387 174.900 0.089 0.000 1.168 139 G CA 1.275 46.393 45.100 0.031 0.000 0.771 139 G HN 0.441 nan 8.290 nan 0.000 0.551 140 T N 0.670 115.304 114.554 0.134 0.000 2.708 140 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 140 T C 1.950 176.770 174.700 0.200 0.000 1.037 140 T CA 1.174 63.368 62.100 0.158 0.000 1.146 140 T CB -0.329 68.651 68.868 0.188 0.000 0.865 140 T HN 0.257 nan 8.240 nan 0.000 0.435 141 F N 1.709 121.729 119.950 0.117 0.000 2.126 141 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 141 F C 1.903 177.753 175.800 0.084 0.000 1.096 141 F CA 1.113 59.203 58.000 0.150 0.000 1.255 141 F CB -0.422 38.748 39.000 0.283 0.000 0.997 141 F HN 0.048 nan 8.300 nan 0.000 0.479 142 L N -0.236 121.124 121.223 0.228 0.000 2.046 142 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 142 L C 2.439 179.319 176.870 0.017 0.000 1.077 142 L CA 1.280 56.182 54.840 0.103 0.000 0.747 142 L CB -0.787 41.328 42.059 0.093 0.000 0.896 142 L HN 0.233 nan 8.230 nan 0.000 0.432 143 L N -0.632 120.604 121.223 0.021 0.000 2.109 143 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 143 L C 2.884 179.727 176.870 -0.045 0.000 1.086 143 L CA 0.966 55.802 54.840 -0.008 0.000 0.760 143 L CB -0.735 41.330 42.059 0.009 0.000 0.910 143 L HN 0.210 nan 8.230 nan 0.000 0.437 144 A N 0.284 123.073 122.820 -0.052 0.000 1.902 144 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 144 A C 2.561 180.047 177.584 -0.164 0.000 1.181 144 A CA 1.780 53.766 52.037 -0.086 0.000 0.623 144 A CB -0.722 18.232 19.000 -0.075 0.000 0.818 144 A HN 0.388 nan 8.150 nan 0.000 0.443 145 A N -0.047 122.620 122.820 -0.255 0.000 1.883 145 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 145 A C 2.543 180.034 177.584 -0.154 0.000 1.186 145 A CA 2.347 54.235 52.037 -0.247 0.000 0.624 145 A CB -1.151 17.672 19.000 -0.294 0.000 0.822 145 A HN 1.122 nan 8.150 nan 0.000 0.444 146 A N -0.267 122.494 122.820 -0.097 0.000 1.883 146 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 146 A C 2.055 179.388 177.584 -0.420 0.000 1.186 146 A CA 2.033 53.963 52.037 -0.179 0.000 0.624 146 A CB -0.687 18.319 19.000 0.010 0.000 0.822 146 A HN 0.713 nan 8.150 nan 0.000 0.444 147 E N -0.249 119.811 120.200 -0.234 0.000 2.118 147 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 147 E C 1.538 178.021 176.600 -0.195 0.000 0.992 147 E CA 1.225 57.529 56.400 -0.159 0.000 0.804 147 E CB -0.218 29.483 29.700 0.002 0.000 0.741 147 E HN 0.616 nan 8.360 nan 0.000 0.458 148 L N 0.652 121.760 121.223 -0.191 0.000 2.599 148 L HA 0.078 4.417 4.340 -0.001 0.000 0.230 148 L C 0.123 176.892 176.870 -0.169 0.000 1.141 148 L CA 0.313 55.070 54.840 -0.138 0.000 0.877 148 L CB -0.178 41.829 42.059 -0.087 0.000 1.009 148 L HN 0.132 nan 8.230 nan 0.000 0.447 149 E N -0.483 119.456 120.200 -0.435 0.000 2.360 149 E HA -0.192 4.158 4.350 -0.001 0.000 0.238 149 E C -0.473 176.179 176.600 0.087 0.000 1.186 149 E CA -0.062 55.989 56.400 -0.583 0.000 0.719 149 E CB -1.433 28.069 29.700 -0.330 0.000 1.236 149 E HN 0.156 nan 8.360 nan 0.000 0.386 150 V N 1.308 121.245 119.914 0.037 0.000 2.427 150 V HA 0.180 4.299 4.120 -0.001 0.000 0.286 150 V C 0.573 176.778 176.094 0.184 0.000 1.034 150 V CA -0.524 61.789 62.300 0.021 0.000 0.893 150 V CB 1.739 33.476 31.823 -0.143 0.000 0.982 150 V HN 0.132 nan 8.190 nan 0.000 0.452 151 D N 2.583 123.071 120.400 0.147 0.000 2.283 151 D HA 0.646 5.286 4.640 -0.001 0.000 0.248 151 D C 0.016 176.435 176.300 0.198 0.000 1.072 151 D CA 0.231 54.312 54.000 0.134 0.000 0.929 151 D CB 1.978 42.762 40.800 -0.026 0.000 1.182 151 D HN 0.742 nan 8.370 nan 0.000 0.433 152 S N -0.696 115.093 115.700 0.149 0.000 2.643 152 S HA 0.559 5.028 4.470 -0.001 0.000 0.270 152 S C -1.332 173.379 174.600 0.185 0.000 1.166 152 S CA -0.870 57.508 58.200 0.297 0.000 0.815 152 S CB 1.762 65.117 63.200 0.259 0.000 1.139 152 S HN 0.570 nan 8.310 nan 0.000 0.472 153 C N 2.562 122.004 119.300 0.237 0.000 2.705 153 C HA 0.726 5.186 4.460 -0.001 0.000 0.369 153 C C -2.862 172.177 174.990 0.082 0.000 1.069 153 C CA -1.010 58.065 59.018 0.095 0.000 1.260 153 C CB 0.773 28.579 27.740 0.109 0.000 1.764 153 C HN 0.837 nan 8.230 nan 0.000 0.469 157 G N 3.058 111.899 108.800 0.067 0.000 3.213 157 G HA2 0.398 4.357 3.960 -0.001 0.000 0.263 157 G HA3 0.398 4.357 3.960 -0.001 0.000 0.263 157 G C 0.223 175.288 174.900 0.273 0.000 0.829 157 G CA 0.075 45.244 45.100 0.114 0.000 1.983 157 G HN 0.204 nan 8.290 nan 0.000 0.616 158 I N -3.572 117.071 120.570 0.123 0.000 2.934 158 I HA 0.586 4.756 4.170 -0.001 0.000 0.306 158 I C -0.743 175.340 176.117 -0.056 0.000 1.110 158 I CA -1.437 59.819 61.300 -0.073 0.000 1.019 158 I CB 2.408 40.019 38.000 -0.649 0.000 1.227 158 I HN -0.071 nan 8.210 nan 0.000 0.434 159 E N 2.541 122.725 120.200 -0.026 0.000 2.003 159 E HA 0.159 4.509 4.350 -0.001 0.000 0.279 159 E C -0.271 176.356 176.600 0.046 0.000 1.132 159 E CA -0.126 56.318 56.400 0.074 0.000 0.888 159 E CB 0.537 30.289 29.700 0.086 0.000 1.056 159 E HN 0.591 nan 8.360 nan 0.000 0.399 160 H N 1.798 120.889 119.070 0.035 0.000 2.357 160 H HA -0.115 4.441 4.556 -0.001 0.000 0.301 160 H C 1.115 176.476 175.328 0.055 0.000 1.082 160 H CA 1.370 57.415 56.048 -0.005 0.000 1.342 160 H CB 0.280 30.038 29.762 -0.006 0.000 1.389 160 H HN 0.432 nan 8.280 nan 0.000 0.511 161 D N 0.023 120.532 120.400 0.180 0.000 2.144 161 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 161 D C 2.241 178.583 176.300 0.070 0.000 0.978 161 D CA 1.105 55.170 54.000 0.109 0.000 0.833 161 D CB -0.388 40.463 40.800 0.085 0.000 0.961 161 D HN 0.406 nan 8.370 nan 0.000 0.470 162 A N 0.068 122.927 122.820 0.066 0.000 1.902 162 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 162 A C 2.035 179.586 177.584 -0.055 0.000 1.181 162 A CA 1.093 53.094 52.037 -0.059 0.000 0.623 162 A CB -1.022 17.904 19.000 -0.123 0.000 0.818 162 A HN 0.192 nan 8.150 nan 0.000 0.443 163 Y N 0.910 121.135 120.300 -0.125 0.000 2.128 163 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 163 Y C 2.311 178.160 175.900 -0.084 0.000 1.154 163 Y CA 1.810 59.844 58.100 -0.109 0.000 1.149 163 Y CB -0.394 38.012 38.460 -0.090 0.000 0.976 163 Y HN 0.361 nan 8.280 nan 0.000 0.505 164 D N -0.600 119.866 120.400 0.111 0.000 2.117 164 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 164 D C 1.806 178.105 176.300 -0.002 0.000 0.987 164 D CA 1.225 55.254 54.000 0.049 0.000 0.829 164 D CB -0.490 40.343 40.800 0.054 0.000 0.961 164 D HN 0.301 nan 8.370 nan 0.000 0.460 165 N N 0.644 119.331 118.700 -0.022 0.000 2.025 165 N HA -0.085 4.654 4.740 -0.001 0.000 0.194 165 N C 2.043 177.506 175.510 -0.079 0.000 1.044 165 N CA 0.620 53.640 53.050 -0.050 0.000 0.851 165 N CB -0.429 38.016 38.487 -0.069 0.000 1.036 165 N HN 0.197 nan 8.380 nan 0.000 0.422 166 I N 0.378 120.869 120.570 -0.131 0.000 2.208 166 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 166 I C 1.343 177.387 176.117 -0.122 0.000 1.097 166 I CA 1.023 62.227 61.300 -0.161 0.000 1.363 166 I CB -0.146 37.695 38.000 -0.266 0.000 1.051 166 I HN 0.113 nan 8.210 nan 0.000 0.413 167 L N -0.400 120.761 121.223 -0.104 0.000 2.591 167 L HA 0.122 4.461 4.340 -0.001 0.000 0.228 167 L C 0.814 177.656 176.870 -0.047 0.000 1.133 167 L CA -0.032 54.762 54.840 -0.075 0.000 0.880 167 L CB -0.117 41.904 42.059 -0.063 0.000 1.033 167 L HN 0.132 nan 8.230 nan 0.000 0.450 168 S N 0.018 115.693 115.700 -0.041 0.000 3.749 168 S HA -0.150 4.320 4.470 -0.001 0.000 0.348 168 S C 1.171 175.761 174.600 -0.018 0.000 1.045 168 S CA 0.220 58.403 58.200 -0.028 0.000 1.051 168 S CB -1.434 61.749 63.200 -0.029 0.000 0.898 168 S HN 0.386 nan 8.310 nan 0.000 0.472 169 L N 0.033 121.250 121.223 -0.011 0.000 2.240 169 L HA -0.002 4.338 4.340 -0.001 0.000 0.211 169 L C 2.387 179.257 176.870 0.000 0.000 1.106 169 L CA 1.417 56.254 54.840 -0.004 0.000 0.793 169 L CB -0.341 41.722 42.059 0.006 0.000 0.927 169 L HN 0.365 nan 8.230 nan 0.000 0.446 170 K N 0.537 120.939 120.400 0.002 0.000 2.103 170 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 170 K C 1.538 178.139 176.600 0.002 0.000 1.048 170 K CA 1.675 57.966 56.287 0.006 0.000 0.930 170 K CB 0.063 32.566 32.500 0.006 0.000 0.716 170 K HN 0.223 nan 8.250 nan 0.000 0.444 171 D N 0.614 121.012 120.400 -0.003 0.000 2.218 171 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 171 D C 1.548 177.846 176.300 -0.004 0.000 0.976 171 D CA 0.996 54.994 54.000 -0.004 0.000 0.853 171 D CB 0.091 40.886 40.800 -0.008 0.000 0.939 171 D HN 0.322 nan 8.370 nan 0.000 0.481 172 L N -0.717 120.503 121.223 -0.005 0.000 2.592 172 L HA 0.232 4.572 4.340 -0.001 0.000 0.227 172 L C 1.263 178.132 176.870 -0.001 0.000 1.127 172 L CA 0.152 54.988 54.840 -0.006 0.000 0.884 172 L CB -0.085 41.967 42.059 -0.013 0.000 1.065 172 L HN -0.020 nan 8.230 nan 0.000 0.457 173 G N 1.356 110.159 108.800 0.005 0.000 2.246 173 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.273 173 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.273 173 G C -0.209 174.700 174.900 0.014 0.000 1.055 173 G CA 0.092 45.200 45.100 0.012 0.000 0.851 173 G HN 0.260 nan 8.290 nan 0.000 0.500 174 L N -0.327 120.901 121.223 0.009 0.000 2.370 174 L HA 0.785 5.125 4.340 -0.001 0.000 0.266 174 L C 0.031 176.909 176.870 0.013 0.000 1.002 174 L CA -0.973 53.872 54.840 0.007 0.000 0.818 174 L CB 2.481 44.536 42.059 -0.007 0.000 1.325 174 L HN 0.108 nan 8.230 nan 0.000 0.418 175 S N -0.148 115.560 115.700 0.013 0.000 2.561 175 S HA 0.369 4.839 4.470 -0.001 0.000 0.303 175 S C -0.437 174.168 174.600 0.008 0.000 1.110 175 S CA -0.618 57.595 58.200 0.023 0.000 1.034 175 S CB 1.861 65.078 63.200 0.028 0.000 1.010 175 S HN 0.545 nan 8.310 nan 0.000 0.482 176 T N 2.752 117.325 114.554 0.032 0.000 2.902 176 T HA 0.133 4.482 4.350 -0.001 0.000 0.301 176 T C 1.341 176.064 174.700 0.038 0.000 1.012 176 T CA -0.074 62.029 62.100 0.005 0.000 1.151 176 T CB 0.466 69.344 68.868 0.016 0.000 0.946 176 T HN 0.403 nan 8.240 nan 0.000 0.542 177 V N 3.161 122.994 119.914 -0.136 0.000 2.599 177 V HA 0.344 4.464 4.120 -0.001 0.000 0.237 177 V C 0.094 176.174 176.094 -0.023 0.000 1.081 177 V CA 0.734 62.942 62.300 -0.154 0.000 1.107 177 V CB -0.335 31.191 31.823 -0.495 0.000 0.808 177 V HN 0.912 nan 8.190 nan 0.000 0.486 178 F N -1.524 118.363 119.950 -0.104 0.000 2.713 178 F HA 0.903 5.430 4.527 -0.001 0.000 0.311 178 F C -0.644 175.065 175.800 -0.151 0.000 1.141 178 F CA -1.339 56.561 58.000 -0.167 0.000 0.939 178 F CB 1.006 39.861 39.000 -0.241 0.000 1.325 178 F HN -0.002 nan 8.300 nan 0.000 0.453 179 A N 0.117 122.986 122.820 0.082 0.000 2.356 179 A HA 0.751 5.071 4.320 -0.001 0.000 0.323 179 A C -1.482 176.172 177.584 0.116 0.000 1.119 179 A CA -0.755 51.325 52.037 0.071 0.000 0.790 179 A CB 1.541 20.569 19.000 0.046 0.000 1.273 179 A HN 1.281 nan 8.150 nan 0.000 0.452 180 C N 3.818 123.177 119.300 0.099 0.000 2.949 180 C HA 0.576 5.036 4.460 -0.001 0.000 0.306 180 C C -2.818 172.227 174.990 0.091 0.000 1.045 180 C CA -1.886 57.195 59.018 0.105 0.000 1.414 180 C CB 0.585 28.363 27.740 0.063 0.000 1.854 180 C HN 0.694 nan 8.230 nan 0.000 0.487 181 P HA 0.269 nan 4.420 nan 0.000 0.268 181 P C -0.471 176.717 177.300 -0.186 0.000 1.205 181 P CA 0.567 63.539 63.100 -0.212 0.000 0.771 181 P CB 0.939 32.357 31.700 -0.471 0.000 0.858 182 V N -0.620 119.159 119.914 -0.225 0.000 2.962 182 V HA 1.008 5.128 4.120 -0.001 0.000 0.313 182 V C 0.172 176.150 176.094 -0.194 0.000 1.099 182 V CA -0.067 62.188 62.300 -0.076 0.000 0.971 182 V CB 1.459 33.299 31.823 0.028 0.000 1.028 182 V HN 0.923 nan 8.190 nan 0.000 0.430 183 G N 1.697 110.430 108.800 -0.112 0.000 2.534 183 G HA2 0.331 4.291 3.960 -0.001 0.000 0.142 183 G HA3 0.331 4.291 3.960 -0.001 0.000 0.142 183 G C -2.161 172.464 174.900 -0.457 0.000 1.178 183 G CA -0.349 44.599 45.100 -0.254 0.000 1.037 183 G HN 0.969 nan 8.290 nan 0.000 0.474 184 Y N 1.517 122.010 120.300 0.320 0.000 2.406 184 Y HA 0.599 5.149 4.550 -0.001 0.000 0.340 184 Y C 0.901 176.888 175.900 0.146 0.000 0.975 184 Y CA -0.907 57.320 58.100 0.211 0.000 1.056 184 Y CB 1.512 40.066 38.460 0.157 0.000 1.210 184 Y HN 0.803 nan 8.280 nan 0.000 0.448 185 R N 0.588 121.158 120.500 0.117 0.000 2.758 185 R HA 0.212 4.551 4.340 -0.001 0.000 0.263 185 R C 0.075 176.405 176.300 0.049 0.000 1.010 185 R CA -0.185 55.881 56.100 -0.057 0.000 1.114 185 R CB 0.569 30.840 30.300 -0.048 0.000 0.985 185 R HN 0.585 nan 8.270 nan 0.000 0.439 186 S N 0.368 116.076 115.700 0.015 0.000 2.565 186 S HA 0.026 4.496 4.470 -0.001 0.000 0.274 186 S C 0.814 175.429 174.600 0.024 0.000 1.309 186 S CA -0.550 57.678 58.200 0.048 0.000 1.043 186 S CB 1.013 64.246 63.200 0.056 0.000 0.939 186 S HN 0.764 nan 8.310 nan 0.000 0.504 187 E N 2.887 123.117 120.200 0.049 0.000 2.267 187 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 187 E C 1.842 178.493 176.600 0.085 0.000 0.998 187 E CA 1.117 57.558 56.400 0.069 0.000 0.830 187 E CB -0.157 29.595 29.700 0.086 0.000 0.751 187 E HN 0.739 nan 8.360 nan 0.000 0.491 188 A N 1.394 124.251 122.820 0.062 0.000 2.209 188 A HA -0.101 4.219 4.320 -0.001 0.000 0.212 188 A C 0.946 178.560 177.584 0.049 0.000 1.158 188 A CA 0.299 52.374 52.037 0.063 0.000 0.742 188 A CB 0.027 19.058 19.000 0.053 0.000 0.790 188 A HN 0.030 nan 8.150 nan 0.000 0.472 189 D N 0.932 121.338 120.400 0.010 0.000 2.367 189 D HA 0.094 4.734 4.640 -0.001 0.000 0.255 189 D C 1.578 177.840 176.300 -0.063 0.000 1.300 189 D CA 0.827 54.812 54.000 -0.025 0.000 0.959 189 D CB 0.594 41.367 40.800 -0.044 0.000 1.064 189 D HN 0.349 nan 8.370 nan 0.000 0.509 190 T N -0.562 114.007 114.554 0.025 0.000 2.962 190 T HA -0.199 4.150 4.350 -0.001 0.000 0.270 190 T C 1.786 176.483 174.700 -0.005 0.000 1.088 190 T CA 1.479 63.639 62.100 0.100 0.000 1.127 190 T CB -0.468 68.461 68.868 0.102 0.000 0.883 190 T HN 0.388 nan 8.240 nan 0.000 0.493 191 T N 0.815 115.329 114.554 -0.066 0.000 3.007 191 T HA -0.152 4.198 4.350 -0.001 0.000 0.270 191 T C 2.028 176.531 174.700 -0.329 0.000 1.107 191 T CA 1.070 63.118 62.100 -0.086 0.000 1.118 191 T CB -0.604 68.279 68.868 0.025 0.000 0.889 191 T HN 0.748 nan 8.240 nan 0.000 0.506 192 Q N -0.064 119.317 119.800 -0.699 0.000 2.291 192 Q HA -0.052 4.288 4.340 -0.001 0.000 0.206 192 Q C 1.222 176.637 176.000 -0.974 0.000 0.976 192 Q CA 1.119 56.112 55.803 -1.350 0.000 0.875 192 Q CB -0.612 27.217 28.738 -1.515 0.000 0.927 192 Q HN 0.583 nan 8.270 nan 0.000 0.450 193 F N 1.328 121.093 119.950 -0.307 0.000 2.776 193 F HA 0.260 4.787 4.527 -0.001 0.000 0.300 193 F C 0.709 176.413 175.800 -0.161 0.000 1.116 193 F CA -0.247 57.627 58.000 -0.209 0.000 1.375 193 F CB 0.069 38.980 39.000 -0.147 0.000 1.109 193 F HN 0.015 nan 8.300 nan 0.000 0.585 194 Q N 1.057 120.830 119.800 -0.046 0.000 2.373 194 Q HA 0.126 4.465 4.340 -0.001 0.000 0.255 194 Q C 0.151 176.117 176.000 -0.057 0.000 0.980 194 Q CA -0.200 55.582 55.803 -0.035 0.000 0.882 194 Q CB 0.870 29.584 28.738 -0.039 0.000 1.249 194 Q HN 0.124 nan 8.270 nan 0.000 0.438 195 K N 2.059 122.439 120.400 -0.034 0.000 2.451 195 K HA -0.012 4.307 4.320 -0.001 0.000 0.280 195 K C -0.102 176.473 176.600 -0.042 0.000 1.020 195 K CA 0.234 56.498 56.287 -0.037 0.000 1.008 195 K CB 0.462 32.947 32.500 -0.025 0.000 0.917 195 K HN 0.310 nan 8.250 nan 0.000 0.478 196 K N 2.540 122.911 120.400 -0.048 0.000 2.368 196 K HA 0.102 4.421 4.320 -0.001 0.000 0.282 196 K C -0.913 175.665 176.600 -0.036 0.000 1.035 196 K CA -0.395 55.867 56.287 -0.043 0.000 0.973 196 K CB 0.697 33.169 32.500 -0.047 0.000 0.957 196 K HN 0.223 nan 8.250 nan 0.000 0.474 197 V N 6.091 125.985 119.914 -0.033 0.000 2.370 197 V HA 0.462 4.582 4.120 -0.001 0.000 0.283 197 V C -0.194 175.877 176.094 -0.039 0.000 1.023 197 V CA -0.751 61.531 62.300 -0.031 0.000 0.857 197 V CB 1.160 32.969 31.823 -0.023 0.000 0.985 197 V HN 0.767 nan 8.190 nan 0.000 0.443 198 R N 2.945 123.417 120.500 -0.045 0.000 2.698 198 R HA 0.392 4.731 4.340 -0.001 0.000 0.275 198 R C -0.632 175.640 176.300 -0.046 0.000 1.001 198 R CA -0.839 55.223 56.100 -0.063 0.000 0.896 198 R CB 2.273 32.511 30.300 -0.104 0.000 1.218 198 R HN 0.928 nan 8.270 nan 0.000 0.462 199 Q N 2.532 122.313 119.800 -0.031 0.000 2.361 199 Q HA 0.274 4.613 4.340 -0.001 0.000 0.276 199 Q C -1.818 174.183 176.000 0.002 0.000 1.022 199 Q CA -1.173 54.636 55.803 0.011 0.000 0.898 199 Q CB -0.068 28.715 28.738 0.074 0.000 1.246 199 Q HN 0.207 nan 8.270 nan 0.000 0.410 200 P HA -0.044 nan 4.420 nan 0.000 0.274 200 P C 0.199 177.537 177.300 0.063 0.000 1.237 200 P CA -0.490 62.622 63.100 0.020 0.000 0.793 200 P CB 0.750 32.462 31.700 0.020 0.000 0.977 201 L N 2.656 123.911 121.223 0.054 0.000 2.079 201 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 201 L C 2.428 179.364 176.870 0.110 0.000 1.081 201 L CA 2.553 57.456 54.840 0.105 0.000 0.752 201 L CB -1.436 40.664 42.059 0.069 0.000 0.896 201 L HN 0.515 nan 8.230 nan 0.000 0.433 202 S N -1.291 114.450 115.700 0.067 0.000 2.440 202 S HA -0.203 4.267 4.470 -0.001 0.000 0.238 202 S C 2.032 176.663 174.600 0.052 0.000 1.010 202 S CA 1.179 59.409 58.200 0.049 0.000 0.972 202 S CB -0.469 62.750 63.200 0.032 0.000 0.774 202 S HN 0.575 nan 8.310 nan 0.000 0.501 203 R N -1.173 119.372 120.500 0.076 0.000 2.167 203 R HA 0.317 4.657 4.340 -0.001 0.000 0.201 203 R C 1.941 178.299 176.300 0.096 0.000 1.024 203 R CA 0.554 56.697 56.100 0.070 0.000 1.053 203 R CB -0.437 29.905 30.300 0.070 0.000 0.987 203 R HN 0.450 nan 8.270 nan 0.000 0.493 204 F N 2.432 122.377 119.950 -0.009 0.000 2.171 204 F HA -0.044 4.483 4.527 -0.001 0.000 0.300 204 F C 0.897 176.692 175.800 -0.008 0.000 1.090 204 F CA 1.199 59.193 58.000 -0.010 0.000 1.293 204 F CB 0.195 39.190 39.000 -0.010 0.000 1.013 204 F HN -0.300 nan 8.300 nan 0.000 0.486 205 K N 1.336 121.770 120.400 0.057 0.000 2.240 205 K HA 0.452 4.771 4.320 -0.001 0.000 0.271 205 K C -1.648 174.933 176.600 -0.032 0.000 1.018 205 K CA -0.381 55.896 56.287 -0.017 0.000 0.874 205 K CB 1.171 33.715 32.500 0.074 0.000 1.098 205 K HN -0.119 nan 8.250 nan 0.000 0.458 206 V N 5.207 125.079 119.914 -0.070 0.000 2.378 206 V HA 0.217 4.337 4.120 -0.001 0.000 0.288 206 V C -0.358 175.713 176.094 -0.037 0.000 1.016 206 V CA -0.991 61.280 62.300 -0.048 0.000 0.840 206 V CB 1.576 33.361 31.823 -0.063 0.000 0.994 206 V HN 0.516 nan 8.190 nan 0.000 0.431 207 V N 7.041 126.943 119.914 -0.020 0.000 2.385 207 V HA 0.361 4.481 4.120 -0.001 0.000 0.269 207 V C 0.358 176.443 176.094 -0.015 0.000 1.043 207 V CA -0.138 62.153 62.300 -0.014 0.000 0.906 207 V CB 1.017 32.837 31.823 -0.005 0.000 0.995 207 V HN 0.622 nan 8.190 nan 0.000 0.467 208 L N 0.000 121.213 121.223 -0.017 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 208 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 208 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502