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 2amf_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAMKIGIIGV GKMASAIIKG LKQTPHELII SGSSLERSKE IAEQLALPYA DATA SEQUENCE MSHQDLIDQV DLVILGIKPQ LFETVLKPLH FKQPIISMAA GISLQRLATF DATA SEQUENCE VGQDLPLLRI MPNMNAQILQ SSTALTGNAL VSQELQARVR DLTDSFGSTF DATA SEQUENCE DISEKDFDTF TALAGSSPAY IYLFIEALAK AGVKNGIPKA KALEIVTQTV DATA SEQUENCE LASASNLKTS SQSPHDFIDA ICSPGGTTIA GLMELERLGL TATVSSAIDK DATA SEQUENCE TIDKAKSL 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.552 175.510 0.070 0.000 1.280 -1 N CA 0.000 53.073 53.050 0.039 0.000 0.885 -1 N CB 0.000 38.503 38.487 0.027 0.000 1.341 0 A N 0.914 123.770 122.820 0.059 0.000 2.276 0 A HA 0.850 5.170 4.320 -0.000 0.000 0.316 0 A C 0.325 178.021 177.584 0.187 0.000 1.229 0 A CA -0.161 51.936 52.037 0.100 0.000 0.851 0 A CB 0.063 19.066 19.000 0.005 0.000 1.165 0 A HN 0.534 nan 8.150 nan 0.000 0.513 1 M N 1.504 121.335 119.600 0.385 0.000 2.359 1 M HA 0.342 4.822 4.480 -0.000 0.000 0.322 1 M C 0.257 176.645 176.300 0.148 0.000 1.166 1 M CA -0.205 55.202 55.300 0.178 0.000 1.067 1 M CB 1.249 33.853 32.600 0.006 0.000 1.523 1 M HN 0.669 nan 8.290 nan 0.000 0.467 2 K N 1.949 122.392 120.400 0.072 0.000 2.211 2 K HA 0.579 4.899 4.320 -0.000 0.000 0.275 2 K C -1.499 175.117 176.600 0.027 0.000 1.024 2 K CA -0.248 56.073 56.287 0.056 0.000 0.887 2 K CB 0.706 33.231 32.500 0.042 0.000 1.084 2 K HN 0.529 nan 8.250 nan 0.000 0.463 3 I N 2.866 123.452 120.570 0.028 0.000 2.406 3 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 3 I C 0.346 176.481 176.117 0.030 0.000 0.999 3 I CA -0.837 60.468 61.300 0.009 0.000 1.124 3 I CB 2.094 40.084 38.000 -0.016 0.000 1.289 3 I HN 0.646 nan 8.210 nan 0.000 0.441 4 G N 6.721 115.540 108.800 0.032 0.000 2.372 4 G HA2 0.738 4.698 3.960 -0.000 0.000 0.323 4 G HA3 0.738 4.698 3.960 -0.000 0.000 0.323 4 G C -0.791 174.131 174.900 0.035 0.000 1.152 4 G CA -0.433 44.692 45.100 0.041 0.000 0.906 4 G HN 0.481 nan 8.290 nan 0.000 0.460 5 I N 2.328 122.919 120.570 0.035 0.000 2.339 5 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 5 I C -0.240 175.881 176.117 0.007 0.000 0.994 5 I CA -0.442 60.870 61.300 0.019 0.000 1.191 5 I CB 1.798 39.810 38.000 0.020 0.000 1.343 5 I HN 0.234 nan 8.210 nan 0.000 0.458 6 I N 6.087 126.632 120.570 -0.041 0.000 2.330 6 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 6 I C 0.543 176.593 176.117 -0.112 0.000 1.001 6 I CA -0.321 60.898 61.300 -0.134 0.000 1.193 6 I CB 1.155 38.984 38.000 -0.285 0.000 1.345 6 I HN 0.812 nan 8.210 nan 0.000 0.461 7 G N 4.566 113.340 108.800 -0.043 0.000 3.295 7 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 7 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 7 G C -0.965 173.941 174.900 0.012 0.000 0.958 7 G CA -1.036 44.066 45.100 0.002 0.000 0.787 7 G HN 0.488 nan 8.290 nan 0.000 0.523 8 V N 3.863 123.790 119.914 0.022 0.000 2.380 8 V HA 0.730 4.850 4.120 -0.000 0.000 0.272 8 V C 1.142 177.242 176.094 0.010 0.000 1.011 8 V CA 0.201 62.509 62.300 0.013 0.000 0.826 8 V CB 0.778 32.609 31.823 0.015 0.000 1.040 8 V HN 1.452 nan 8.190 nan 0.000 0.441 9 G N 2.593 111.398 108.800 0.009 0.000 2.543 9 G HA2 0.396 4.356 3.960 -0.000 0.000 0.267 9 G HA3 0.396 4.356 3.960 -0.000 0.000 0.267 9 G C 0.627 175.525 174.900 -0.003 0.000 1.406 9 G CA -0.428 44.677 45.100 0.007 0.000 1.048 9 G HN 0.541 nan 8.290 nan 0.000 0.548 10 K N -1.336 119.062 120.400 -0.004 0.000 2.057 10 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 10 K C 2.410 178.996 176.600 -0.023 0.000 1.049 10 K CA 1.450 57.731 56.287 -0.011 0.000 0.931 10 K CB -0.258 32.238 32.500 -0.006 0.000 0.714 10 K HN 0.325 nan 8.250 nan 0.000 0.440 11 M N 0.544 120.131 119.600 -0.022 0.000 2.099 11 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 11 M C 1.973 178.225 176.300 -0.080 0.000 1.067 11 M CA 1.659 56.933 55.300 -0.043 0.000 1.124 11 M CB -0.532 32.055 32.600 -0.022 0.000 1.353 11 M HN 0.158 nan 8.290 nan 0.000 0.410 12 A N -1.163 121.625 122.820 -0.053 0.000 1.883 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 12 A C 2.262 179.803 177.584 -0.072 0.000 1.186 12 A CA 2.376 54.375 52.037 -0.063 0.000 0.624 12 A CB -1.235 17.751 19.000 -0.025 0.000 0.822 12 A HN 0.570 nan 8.150 nan 0.000 0.444 13 S N -0.048 115.624 115.700 -0.047 0.000 2.370 13 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 13 S C 2.275 176.840 174.600 -0.058 0.000 1.033 13 S CA 1.288 59.465 58.200 -0.038 0.000 1.011 13 S CB -0.526 62.661 63.200 -0.022 0.000 0.852 13 S HN 0.835 nan 8.310 nan 0.000 0.457 14 A N 1.812 124.585 122.820 -0.078 0.000 1.933 14 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 14 A C 2.111 179.589 177.584 -0.176 0.000 1.175 14 A CA 1.494 53.474 52.037 -0.094 0.000 0.628 14 A CB -0.814 18.137 19.000 -0.082 0.000 0.814 14 A HN 0.706 nan 8.150 nan 0.000 0.444 15 I N -3.753 116.629 120.570 -0.312 0.000 3.251 15 I HA 0.007 4.177 4.170 -0.000 0.000 0.277 15 I C 1.482 177.489 176.117 -0.183 0.000 1.268 15 I CA 0.311 61.281 61.300 -0.550 0.000 1.449 15 I CB -0.138 37.231 38.000 -1.052 0.000 1.083 15 I HN 0.019 nan 8.210 nan 0.000 0.464 16 I N 2.458 122.976 120.570 -0.087 0.000 2.286 16 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 16 I C 2.452 178.591 176.117 0.038 0.000 1.115 16 I CA 1.368 62.665 61.300 -0.006 0.000 1.392 16 I CB -1.142 36.858 38.000 -0.002 0.000 1.065 16 I HN 0.363 nan 8.210 nan 0.000 0.418 17 K N 0.634 121.054 120.400 0.033 0.000 2.032 17 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 17 K C 2.147 178.806 176.600 0.098 0.000 1.048 17 K CA 1.594 57.915 56.287 0.058 0.000 0.927 17 K CB -1.085 31.445 32.500 0.050 0.000 0.712 17 K HN 0.408 nan 8.250 nan 0.000 0.441 18 G N 1.864 110.758 108.800 0.156 0.000 2.402 18 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 18 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 18 G C 1.720 176.745 174.900 0.209 0.000 1.162 18 G CA 0.352 45.590 45.100 0.231 0.000 0.777 18 G HN 0.118 nan 8.290 nan 0.000 0.539 19 L N -0.100 121.252 121.223 0.215 0.000 2.083 19 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 19 L C 2.863 179.814 176.870 0.136 0.000 1.083 19 L CA 1.160 56.112 54.840 0.186 0.000 0.752 19 L CB -0.304 41.847 42.059 0.154 0.000 0.899 19 L HN 0.195 nan 8.230 nan 0.000 0.433 20 K N -0.179 120.283 120.400 0.102 0.000 2.280 20 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 20 K C 1.850 178.488 176.600 0.064 0.000 1.047 20 K CA 0.959 57.291 56.287 0.075 0.000 0.942 20 K CB 0.002 32.538 32.500 0.059 0.000 0.739 20 K HN 0.444 nan 8.250 nan 0.000 0.457 21 Q N 0.349 120.192 119.800 0.071 0.000 2.403 21 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 21 Q C 0.421 176.444 176.000 0.038 0.000 0.932 21 Q CA 0.383 56.216 55.803 0.050 0.000 0.945 21 Q CB 0.514 29.284 28.738 0.052 0.000 1.045 21 Q HN 0.294 nan 8.270 nan 0.000 0.511 22 T N -2.382 112.208 114.554 0.060 0.000 2.874 22 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 22 T C -2.030 172.632 174.700 -0.063 0.000 0.994 22 T CA -1.805 60.311 62.100 0.027 0.000 1.015 22 T CB 1.147 70.130 68.868 0.192 0.000 1.028 22 T HN -0.190 nan 8.240 nan 0.000 0.523 23 P HA 0.027 nan 4.420 nan 0.000 0.226 23 P C 0.334 177.514 177.300 -0.201 0.000 1.153 23 P CA 0.627 63.589 63.100 -0.230 0.000 0.777 23 P CB -0.109 31.411 31.700 -0.299 0.000 0.794 24 H N 0.328 119.412 119.070 0.025 0.000 2.771 24 H HA 0.138 4.694 4.556 -0.000 0.000 0.364 24 H C 0.385 175.730 175.328 0.027 0.000 1.133 24 H CA 0.184 56.248 56.048 0.026 0.000 1.423 24 H CB 0.646 30.428 29.762 0.033 0.000 1.425 24 H HN 0.146 nan 8.280 nan 0.000 0.606 25 E N 1.782 122.076 120.200 0.158 0.000 2.266 25 E HA 0.401 4.751 4.350 -0.000 0.000 0.277 25 E C -0.934 175.720 176.600 0.090 0.000 1.018 25 E CA -0.558 55.899 56.400 0.094 0.000 0.840 25 E CB 0.672 30.410 29.700 0.064 0.000 1.082 25 E HN 0.359 nan 8.360 nan 0.000 0.395 26 L N 4.945 126.211 121.223 0.071 0.000 2.341 26 L HA 0.705 5.045 4.340 -0.000 0.000 0.267 26 L C -0.403 176.498 176.870 0.052 0.000 1.009 26 L CA -1.045 53.833 54.840 0.064 0.000 0.819 26 L CB 1.844 43.944 42.059 0.068 0.000 1.323 26 L HN 0.624 nan 8.230 nan 0.000 0.425 27 I N 1.984 122.585 120.570 0.052 0.000 2.908 27 I HA 0.535 4.705 4.170 -0.000 0.000 0.300 27 I C -1.651 174.507 176.117 0.067 0.000 1.385 27 I CA -0.585 60.748 61.300 0.055 0.000 1.004 27 I CB 2.570 40.592 38.000 0.036 0.000 1.309 27 I HN 0.638 nan 8.210 nan 0.000 0.449 28 I N 2.866 123.492 120.570 0.094 0.000 3.108 28 I HA 0.835 5.005 4.170 -0.000 0.000 0.312 28 I C -0.842 175.360 176.117 0.141 0.000 1.095 28 I CA -0.675 60.685 61.300 0.100 0.000 1.000 28 I CB 2.077 40.129 38.000 0.087 0.000 1.229 28 I HN 0.418 nan 8.210 nan 0.000 0.454 29 S N 1.022 116.806 115.700 0.140 0.000 2.652 29 S HA 0.758 5.228 4.470 -0.000 0.000 0.273 29 S C -0.399 174.327 174.600 0.210 0.000 1.172 29 S CA -0.158 58.165 58.200 0.205 0.000 1.009 29 S CB 0.485 63.883 63.200 0.330 0.000 1.094 29 S HN 1.310 nan 8.310 nan 0.000 0.471 30 G N 1.760 110.652 108.800 0.153 0.000 2.531 30 G HA2 0.430 4.390 3.960 -0.000 0.000 0.281 30 G HA3 0.430 4.390 3.960 -0.000 0.000 0.281 30 G C 1.235 176.230 174.900 0.159 0.000 1.382 30 G CA 0.050 45.227 45.100 0.128 0.000 1.045 30 G HN 1.085 nan 8.290 nan 0.000 0.533 31 S N -1.268 114.487 115.700 0.092 0.000 2.399 31 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 31 S C 1.273 175.867 174.600 -0.010 0.000 1.022 31 S CA 1.257 59.495 58.200 0.063 0.000 0.983 31 S CB -0.493 62.733 63.200 0.042 0.000 0.803 31 S HN 1.170 nan 8.310 nan 0.000 0.480 32 S N -0.232 115.452 115.700 -0.026 0.000 2.740 32 S HA 0.649 5.119 4.470 -0.000 0.000 0.300 32 S C 0.344 174.907 174.600 -0.061 0.000 1.147 32 S CA -0.688 57.479 58.200 -0.055 0.000 0.871 32 S CB 1.084 64.259 63.200 -0.042 0.000 1.173 32 S HN 0.112 nan 8.310 nan 0.000 0.510 33 L N 1.083 122.270 121.223 -0.061 0.000 2.093 33 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 33 L C 2.515 179.319 176.870 -0.111 0.000 1.085 33 L CA 2.132 56.936 54.840 -0.060 0.000 0.755 33 L CB -0.785 41.258 42.059 -0.026 0.000 0.904 33 L HN 0.994 nan 8.230 nan 0.000 0.435 34 E N -1.035 119.113 120.200 -0.086 0.000 2.051 34 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 34 E C 2.186 178.722 176.600 -0.107 0.000 0.991 34 E CA 0.871 57.214 56.400 -0.094 0.000 0.799 34 E CB 0.044 29.708 29.700 -0.060 0.000 0.748 34 E HN 0.302 nan 8.360 nan 0.000 0.449 35 R N 0.292 120.745 120.500 -0.078 0.000 2.081 35 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 35 R C 2.550 178.795 176.300 -0.091 0.000 1.131 35 R CA 1.121 57.183 56.100 -0.064 0.000 0.960 35 R CB -1.088 29.195 30.300 -0.028 0.000 0.856 35 R HN 0.124 nan 8.270 nan 0.000 0.436 36 S N 1.526 117.160 115.700 -0.111 0.000 2.374 36 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 36 S C 1.743 176.141 174.600 -0.336 0.000 1.037 36 S CA 2.253 60.366 58.200 -0.146 0.000 1.024 36 S CB -0.082 63.059 63.200 -0.099 0.000 0.861 36 S HN 0.449 nan 8.310 nan 0.000 0.456 37 K N 1.528 121.631 120.400 -0.494 0.000 2.167 37 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 37 K C 1.636 178.094 176.600 -0.236 0.000 1.052 37 K CA 1.206 57.163 56.287 -0.550 0.000 0.956 37 K CB -0.358 31.826 32.500 -0.527 0.000 0.735 37 K HN 0.284 nan 8.250 nan 0.000 0.451 38 E N 0.885 120.989 120.200 -0.159 0.000 2.110 38 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 38 E C 1.923 178.488 176.600 -0.058 0.000 0.988 38 E CA 1.584 57.932 56.400 -0.087 0.000 0.804 38 E CB -0.215 29.446 29.700 -0.065 0.000 0.745 38 E HN 0.628 nan 8.360 nan 0.000 0.458 39 I N -2.559 117.977 120.570 -0.057 0.000 2.852 39 I HA 0.135 4.305 4.170 -0.000 0.000 0.264 39 I C 2.341 178.457 176.117 -0.002 0.000 1.179 39 I CA 0.528 61.815 61.300 -0.022 0.000 1.480 39 I CB -0.192 37.804 38.000 -0.007 0.000 1.111 39 I HN -0.096 nan 8.210 nan 0.000 0.441 40 A N 1.669 124.483 122.820 -0.010 0.000 1.902 40 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 40 A C 2.433 180.040 177.584 0.038 0.000 1.181 40 A CA 1.820 53.888 52.037 0.052 0.000 0.623 40 A CB -0.685 18.392 19.000 0.127 0.000 0.818 40 A HN 0.518 nan 8.150 nan 0.000 0.443 41 E N -0.418 119.782 120.200 0.000 0.000 2.038 41 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 41 E C 2.161 178.765 176.600 0.007 0.000 1.000 41 E CA 1.430 57.833 56.400 0.004 0.000 0.803 41 E CB -0.291 29.399 29.700 -0.018 0.000 0.750 41 E HN 0.553 nan 8.360 nan 0.000 0.448 42 Q N -0.039 119.760 119.800 -0.001 0.000 2.135 42 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 42 Q C 2.279 178.286 176.000 0.010 0.000 0.981 42 Q CA 1.108 56.912 55.803 0.002 0.000 0.856 42 Q CB -0.060 28.675 28.738 -0.004 0.000 0.902 42 Q HN 0.366 nan 8.270 nan 0.000 0.425 43 L N -0.968 120.265 121.223 0.018 0.000 2.616 43 L HA 0.266 4.606 4.340 -0.000 0.000 0.229 43 L C 0.725 177.614 176.870 0.032 0.000 1.110 43 L CA 0.205 55.059 54.840 0.024 0.000 0.884 43 L CB 0.104 42.179 42.059 0.026 0.000 1.115 43 L HN 0.022 nan 8.230 nan 0.000 0.481 44 A N 1.163 124.004 122.820 0.035 0.000 2.610 44 A HA -0.195 4.125 4.320 -0.000 0.000 0.299 44 A C -0.219 177.394 177.584 0.049 0.000 1.487 44 A CA 0.792 52.853 52.037 0.041 0.000 0.743 44 A CB -2.063 16.956 19.000 0.032 0.000 1.070 44 A HN 0.354 nan 8.150 nan 0.000 0.439 45 L N 0.255 121.516 121.223 0.063 0.000 2.422 45 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 45 L C -2.146 174.785 176.870 0.102 0.000 0.984 45 L CA -2.366 52.516 54.840 0.070 0.000 0.819 45 L CB 2.515 44.613 42.059 0.064 0.000 1.330 45 L HN 0.229 nan 8.230 nan 0.000 0.410 46 P HA 0.114 nan 4.420 nan 0.000 0.272 46 P C -1.608 175.766 177.300 0.123 0.000 1.223 46 P CA 0.023 63.165 63.100 0.070 0.000 0.784 46 P CB 0.389 32.085 31.700 -0.006 0.000 0.923 47 Y N -0.433 119.878 120.300 0.018 0.000 2.549 47 Y HA 0.789 5.339 4.550 -0.000 0.000 0.339 47 Y C -0.493 175.417 175.900 0.018 0.000 1.053 47 Y CA -1.654 56.458 58.100 0.020 0.000 1.105 47 Y CB 0.879 39.349 38.460 0.017 0.000 1.258 47 Y HN 0.521 nan 8.280 nan 0.000 0.478 48 A N 3.487 126.369 122.820 0.104 0.000 2.282 48 A HA 0.472 4.792 4.320 -0.000 0.000 0.319 48 A C 0.685 178.345 177.584 0.126 0.000 1.121 48 A CA -1.043 51.009 52.037 0.025 0.000 0.836 48 A CB 0.643 19.672 19.000 0.048 0.000 1.146 48 A HN 0.949 nan 8.150 nan 0.000 0.494 49 M N 0.677 120.303 119.600 0.044 0.000 2.476 49 M HA 0.040 4.520 4.480 -0.000 0.000 0.262 49 M C 0.748 177.068 176.300 0.032 0.000 1.079 49 M CA 1.194 56.537 55.300 0.071 0.000 1.104 49 M CB -1.617 30.994 32.600 0.019 0.000 1.409 49 M HN 0.965 nan 8.290 nan 0.000 0.467 50 S N -2.644 113.063 115.700 0.011 0.000 2.611 50 S HA 0.368 4.838 4.470 -0.000 0.000 0.268 50 S C 0.312 174.924 174.600 0.019 0.000 1.156 50 S CA -0.840 57.325 58.200 -0.057 0.000 0.817 50 S CB 0.835 63.996 63.200 -0.065 0.000 1.122 50 S HN 0.377 nan 8.310 nan 0.000 0.466 51 H N -0.029 119.023 119.070 -0.030 0.000 2.353 51 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 51 H C 2.089 177.353 175.328 -0.107 0.000 1.090 51 H CA 1.815 57.828 56.048 -0.058 0.000 1.327 51 H CB 0.007 29.725 29.762 -0.073 0.000 1.383 51 H HN 0.607 nan 8.280 nan 0.000 0.508 52 Q N 0.974 120.776 119.800 0.003 0.000 2.084 52 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 52 Q C 1.829 177.810 176.000 -0.033 0.000 0.978 52 Q CA 1.781 57.548 55.803 -0.059 0.000 0.844 52 Q CB -0.251 28.462 28.738 -0.041 0.000 0.898 52 Q HN 0.353 nan 8.270 nan 0.000 0.426 53 D N -0.834 119.559 120.400 -0.012 0.000 2.116 53 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 53 D C 1.687 177.986 176.300 -0.001 0.000 0.998 53 D CA 1.125 55.120 54.000 -0.009 0.000 0.836 53 D CB -0.283 40.513 40.800 -0.007 0.000 0.951 53 D HN 0.313 nan 8.370 nan 0.000 0.449 54 L N 0.717 121.953 121.223 0.020 0.000 1.976 54 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 54 L C 2.350 179.228 176.870 0.013 0.000 1.071 54 L CA 1.570 56.428 54.840 0.031 0.000 0.746 54 L CB -1.106 40.995 42.059 0.069 0.000 0.890 54 L HN 0.193 nan 8.230 nan 0.000 0.432 55 I N 0.065 120.624 120.570 -0.018 0.000 2.236 55 I HA -0.343 3.827 4.170 -0.000 0.000 0.249 55 I C 1.828 177.936 176.117 -0.014 0.000 1.102 55 I CA 1.598 62.874 61.300 -0.040 0.000 1.365 55 I CB -0.566 37.315 38.000 -0.198 0.000 1.051 55 I HN 0.322 nan 8.210 nan 0.000 0.420 56 D N 0.222 120.610 120.400 -0.019 0.000 2.312 56 D HA -0.153 4.487 4.640 -0.000 0.000 0.211 56 D C 1.712 178.011 176.300 -0.001 0.000 0.964 56 D CA 0.880 54.874 54.000 -0.011 0.000 0.877 56 D CB -0.055 40.735 40.800 -0.016 0.000 0.924 56 D HN 0.640 nan 8.370 nan 0.000 0.515 57 Q N -0.571 119.231 119.800 0.003 0.000 2.135 57 Q HA 0.296 4.636 4.340 -0.000 0.000 0.222 57 Q C -0.429 175.580 176.000 0.015 0.000 0.808 57 Q CA -0.135 55.672 55.803 0.006 0.000 1.049 57 Q CB 1.001 29.738 28.738 -0.002 0.000 1.168 57 Q HN -0.111 nan 8.270 nan 0.000 0.483 58 V N 1.101 121.028 119.914 0.022 0.000 2.789 58 V HA 0.169 4.289 4.120 -0.000 0.000 0.311 58 V C -0.660 175.454 176.094 0.032 0.000 1.073 58 V CA -0.387 61.931 62.300 0.029 0.000 0.921 58 V CB 2.351 34.195 31.823 0.036 0.000 1.009 58 V HN 0.228 nan 8.190 nan 0.000 0.426 59 D N 2.742 123.158 120.400 0.026 0.000 2.305 59 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 59 D C -0.235 176.074 176.300 0.015 0.000 0.974 59 D CA 0.648 54.660 54.000 0.021 0.000 0.871 59 D CB 0.494 41.304 40.800 0.017 0.000 0.947 59 D HN 0.189 nan 8.370 nan 0.000 0.516 60 L N 0.089 121.320 121.223 0.012 0.000 2.513 60 L HA 0.416 4.756 4.340 -0.000 0.000 0.261 60 L C -1.823 175.059 176.870 0.021 0.000 0.945 60 L CA -0.858 53.984 54.840 0.004 0.000 0.848 60 L CB 2.156 44.193 42.059 -0.036 0.000 1.334 60 L HN -0.312 nan 8.230 nan 0.000 0.407 61 V N 5.732 125.664 119.914 0.030 0.000 2.417 61 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 61 V C -0.034 176.059 176.094 -0.003 0.000 1.024 61 V CA -0.373 61.951 62.300 0.039 0.000 0.861 61 V CB 1.637 33.525 31.823 0.108 0.000 0.985 61 V HN 0.586 nan 8.190 nan 0.000 0.436 62 I N 5.782 126.354 120.570 0.003 0.000 2.336 62 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 62 I C -0.419 175.684 176.117 -0.024 0.000 0.991 62 I CA -0.415 60.885 61.300 -0.001 0.000 1.227 62 I CB 1.412 39.423 38.000 0.019 0.000 1.366 62 I HN 0.345 nan 8.210 nan 0.000 0.466 63 L N 5.860 127.058 121.223 -0.042 0.000 2.265 63 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 63 L C 1.175 178.051 176.870 0.010 0.000 1.058 63 L CA -0.093 54.702 54.840 -0.076 0.000 0.809 63 L CB 1.137 43.077 42.059 -0.199 0.000 1.179 63 L HN 0.817 nan 8.230 nan 0.000 0.429 64 G N 4.104 112.904 108.800 -0.000 0.000 3.159 64 G HA2 0.203 4.163 3.960 -0.000 0.000 0.232 64 G HA3 0.203 4.163 3.960 -0.000 0.000 0.232 64 G C 0.600 175.537 174.900 0.061 0.000 1.116 64 G CA -0.249 44.871 45.100 0.033 0.000 0.767 64 G HN 0.594 nan 8.290 nan 0.000 0.547 65 I N -1.126 119.486 120.570 0.070 0.000 2.882 65 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 65 I C 0.587 176.834 176.117 0.216 0.000 1.139 65 I CA -1.022 60.343 61.300 0.109 0.000 1.379 65 I CB 0.807 38.842 38.000 0.057 0.000 1.410 65 I HN -0.075 nan 8.210 nan 0.000 0.594 66 K N 4.894 125.385 120.400 0.152 0.000 2.295 66 K HA 0.267 4.587 4.320 -0.000 0.000 0.270 66 K C -2.008 174.661 176.600 0.115 0.000 1.011 66 K CA -1.093 55.259 56.287 0.109 0.000 0.953 66 K CB 0.967 33.500 32.500 0.056 0.000 0.956 66 K HN 0.396 nan 8.250 nan 0.000 0.477 67 P HA -0.219 nan 4.420 nan 0.000 0.216 67 P C 0.806 178.019 177.300 -0.146 0.000 1.154 67 P CA 1.603 64.493 63.100 -0.349 0.000 0.865 67 P CB 0.114 31.642 31.700 -0.286 0.000 0.789 68 Q N -0.872 118.906 119.800 -0.037 0.000 2.297 68 Q HA -0.048 4.292 4.340 -0.000 0.000 0.208 68 Q C 2.024 178.043 176.000 0.032 0.000 0.981 68 Q CA 0.937 56.739 55.803 -0.001 0.000 0.876 68 Q CB -0.699 28.042 28.738 0.006 0.000 0.921 68 Q HN 0.299 nan 8.270 nan 0.000 0.446 69 L N -1.055 120.222 121.223 0.090 0.000 2.607 69 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 69 L C 0.853 177.780 176.870 0.095 0.000 1.123 69 L CA -0.329 54.561 54.840 0.084 0.000 0.890 69 L CB 0.088 42.196 42.059 0.082 0.000 1.103 69 L HN 0.165 nan 8.230 nan 0.000 0.468 70 F N 1.019 120.859 119.950 -0.184 0.000 2.046 70 F HA -0.281 4.246 4.527 0.000 0.000 0.297 70 F C 2.546 177.987 175.800 -0.599 0.000 1.123 70 F CA 1.830 59.639 58.000 -0.319 0.000 1.199 70 F CB -0.427 38.411 39.000 -0.270 0.000 0.972 70 F HN 0.142 nan 8.300 nan 0.000 0.474 71 E N -0.624 119.216 120.200 -0.600 0.000 2.058 71 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 71 E C 2.093 178.517 176.600 -0.294 0.000 0.997 71 E CA 2.083 58.055 56.400 -0.714 0.000 0.801 71 E CB -0.133 29.345 29.700 -0.369 0.000 0.746 71 E HN 0.302 nan 8.360 nan 0.000 0.450 72 T N -0.136 114.323 114.554 -0.157 0.000 2.746 72 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 72 T C 1.837 176.500 174.700 -0.062 0.000 1.039 72 T CA 1.293 63.348 62.100 -0.075 0.000 1.142 72 T CB -0.032 68.815 68.868 -0.035 0.000 0.866 72 T HN 0.017 nan 8.240 nan 0.000 0.444 73 V N 0.845 120.715 119.914 -0.073 0.000 2.535 73 V HA 0.101 4.221 4.120 -0.000 0.000 0.246 73 V C 2.257 178.328 176.094 -0.038 0.000 1.045 73 V CA 1.062 63.343 62.300 -0.032 0.000 1.058 73 V CB -0.391 31.414 31.823 -0.030 0.000 0.689 73 V HN 0.402 nan 8.190 nan 0.000 0.461 74 L N -0.810 120.353 121.223 -0.101 0.000 2.249 74 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 74 L C 2.425 179.333 176.870 0.063 0.000 1.090 74 L CA 1.006 55.850 54.840 0.005 0.000 0.802 74 L CB -0.461 41.534 42.059 -0.107 0.000 0.947 74 L HN 0.193 nan 8.230 nan 0.000 0.453 75 K N 0.406 120.801 120.400 -0.009 0.000 2.057 75 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 75 K C -0.371 176.203 176.600 -0.042 0.000 1.049 75 K CA 1.387 57.690 56.287 0.025 0.000 0.931 75 K CB -0.991 31.532 32.500 0.038 0.000 0.714 75 K HN 0.223 nan 8.250 nan 0.000 0.440 76 P HA -0.111 nan 4.420 nan 0.000 0.223 76 P C -0.197 176.912 177.300 -0.317 0.000 1.144 76 P CA 0.995 64.013 63.100 -0.137 0.000 0.783 76 P CB 0.113 31.767 31.700 -0.076 0.000 0.771 77 L N -0.667 120.378 121.223 -0.297 0.000 2.399 77 L HA 0.280 4.620 4.340 -0.000 0.000 0.265 77 L C 0.627 177.133 176.870 -0.607 0.000 1.089 77 L CA -0.719 53.848 54.840 -0.456 0.000 0.802 77 L CB 0.595 42.380 42.059 -0.457 0.000 1.180 77 L HN 0.026 nan 8.230 nan 0.000 0.454 78 H N 2.289 121.192 119.070 -0.278 0.000 2.718 78 H HA 0.324 4.880 4.556 -0.000 0.000 0.295 78 H C -0.904 174.286 175.328 -0.231 0.000 1.051 78 H CA -0.413 55.546 56.048 -0.147 0.000 1.260 78 H CB 0.660 30.374 29.762 -0.080 0.000 1.403 78 H HN 0.272 nan 8.280 nan 0.000 0.488 79 F N 1.686 121.682 119.950 0.075 0.000 2.375 79 F HA 0.248 4.775 4.527 -0.000 0.000 0.333 79 F C 1.136 176.962 175.800 0.043 0.000 1.104 79 F CA -0.330 57.693 58.000 0.039 0.000 1.149 79 F CB 1.275 40.279 39.000 0.006 0.000 1.190 79 F HN 0.288 nan 8.300 nan 0.000 0.533 80 K N 1.117 121.647 120.400 0.216 0.000 2.665 80 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 80 K C -0.949 175.711 176.600 0.101 0.000 1.135 80 K CA -0.339 56.021 56.287 0.121 0.000 1.089 80 K CB 0.697 33.239 32.500 0.070 0.000 0.817 80 K HN 0.545 nan 8.250 nan 0.000 0.506 81 Q N -1.005 118.871 119.800 0.125 0.000 2.633 81 Q HA 0.414 4.754 4.340 -0.000 0.000 0.289 81 Q C -3.262 172.769 176.000 0.052 0.000 0.940 81 Q CA -2.420 53.430 55.803 0.079 0.000 0.785 81 Q CB 0.687 29.470 28.738 0.075 0.000 1.467 81 Q HN -0.255 nan 8.270 nan 0.000 0.401 82 P HA 0.228 nan 4.420 nan 0.000 0.266 82 P C -0.607 176.675 177.300 -0.031 0.000 1.195 82 P CA 0.364 63.457 63.100 -0.012 0.000 0.768 82 P CB 0.351 32.044 31.700 -0.012 0.000 0.838 83 I N 3.175 123.700 120.570 -0.075 0.000 2.509 83 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 83 I C 0.057 176.128 176.117 -0.076 0.000 1.020 83 I CA -0.782 60.447 61.300 -0.118 0.000 1.088 83 I CB 1.639 39.475 38.000 -0.274 0.000 1.267 83 I HN 0.110 nan 8.210 nan 0.000 0.430 84 I N 4.435 124.976 120.570 -0.049 0.000 2.339 84 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 84 I C 0.185 176.311 176.117 0.015 0.000 0.994 84 I CA -0.185 61.113 61.300 -0.004 0.000 1.191 84 I CB 1.708 39.725 38.000 0.028 0.000 1.343 84 I HN 0.497 nan 8.210 nan 0.000 0.458 85 S N 6.923 122.658 115.700 0.059 0.000 2.508 85 S HA 0.466 4.936 4.470 -0.000 0.000 0.284 85 S C 0.628 175.328 174.600 0.167 0.000 1.192 85 S CA -0.819 57.479 58.200 0.163 0.000 1.070 85 S CB 0.910 64.276 63.200 0.277 0.000 1.004 85 S HN 0.713 nan 8.310 nan 0.000 0.493 86 M N 3.817 123.528 119.600 0.185 0.000 2.404 86 M HA 0.522 5.002 4.480 -0.000 0.000 0.271 86 M C 0.303 176.687 176.300 0.141 0.000 1.128 86 M CA -0.545 54.850 55.300 0.158 0.000 0.982 86 M CB 0.120 32.790 32.600 0.116 0.000 1.445 86 M HN 0.494 nan 8.290 nan 0.000 0.495 87 A N 2.078 124.978 122.820 0.132 0.000 2.401 87 A HA 0.728 5.048 4.320 -0.000 0.000 0.259 87 A C 0.506 178.081 177.584 -0.015 0.000 1.103 87 A CA -0.273 51.761 52.037 -0.005 0.000 0.789 87 A CB 0.152 18.975 19.000 -0.295 0.000 1.035 87 A HN 0.638 nan 8.150 nan 0.000 0.491 88 A N 1.734 124.549 122.820 -0.009 0.000 2.511 88 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 88 A C 1.564 179.130 177.584 -0.030 0.000 1.069 88 A CA 0.646 52.694 52.037 0.019 0.000 0.763 88 A CB -0.618 18.395 19.000 0.021 0.000 1.001 88 A HN 2.729 nan 8.150 nan 0.000 0.498 89 G N 1.124 109.932 108.800 0.013 0.000 2.162 89 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 89 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 89 G C 0.030 174.903 174.900 -0.045 0.000 0.976 89 G CA 0.498 45.594 45.100 -0.007 0.000 0.655 89 G HN 0.868 nan 8.290 nan 0.000 0.533 90 I N 2.288 122.808 120.570 -0.084 0.000 2.355 90 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 90 I C 0.973 177.053 176.117 -0.062 0.000 0.999 90 I CA -0.413 60.830 61.300 -0.094 0.000 1.163 90 I CB 1.678 39.546 38.000 -0.220 0.000 1.316 90 I HN 0.299 nan 8.210 nan 0.000 0.454 91 S N 5.906 121.570 115.700 -0.060 0.000 2.593 91 S HA 0.284 4.754 4.470 -0.000 0.000 0.269 91 S C 1.145 175.695 174.600 -0.083 0.000 1.334 91 S CA -0.596 57.553 58.200 -0.085 0.000 1.015 91 S CB 1.117 64.269 63.200 -0.080 0.000 0.912 91 S HN 0.600 nan 8.310 nan 0.000 0.541 92 L N 1.056 122.212 121.223 -0.111 0.000 2.079 92 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 92 L C 3.096 179.909 176.870 -0.095 0.000 1.081 92 L CA 1.823 56.604 54.840 -0.098 0.000 0.752 92 L CB -0.623 41.362 42.059 -0.122 0.000 0.896 92 L HN 0.874 nan 8.230 nan 0.000 0.433 93 Q N 0.189 119.928 119.800 -0.102 0.000 2.061 93 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 93 Q C 2.450 178.354 176.000 -0.160 0.000 0.984 93 Q CA 1.660 57.398 55.803 -0.109 0.000 0.846 93 Q CB -0.048 28.634 28.738 -0.094 0.000 0.902 93 Q HN 0.338 nan 8.270 nan 0.000 0.421 94 R N 0.058 120.449 120.500 -0.182 0.000 2.115 94 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 94 R C 2.371 178.389 176.300 -0.471 0.000 1.111 94 R CA 1.005 56.910 56.100 -0.326 0.000 0.976 94 R CB -0.216 29.952 30.300 -0.220 0.000 0.870 94 R HN 0.310 nan 8.270 nan 0.000 0.445 95 L N 0.670 121.798 121.223 -0.158 0.000 2.046 95 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 95 L C 2.226 179.054 176.870 -0.070 0.000 1.077 95 L CA 2.064 56.915 54.840 0.018 0.000 0.747 95 L CB -0.661 41.458 42.059 0.100 0.000 0.896 95 L HN 0.157 nan 8.230 nan 0.000 0.432 96 A N -1.149 121.603 122.820 -0.112 0.000 1.978 96 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 96 A C 2.344 179.869 177.584 -0.098 0.000 1.170 96 A CA 2.294 54.278 52.037 -0.088 0.000 0.636 96 A CB -1.373 17.578 19.000 -0.081 0.000 0.810 96 A HN 0.637 nan 8.150 nan 0.000 0.448 97 T N -3.787 110.642 114.554 -0.209 0.000 2.995 97 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 97 T C 1.366 176.007 174.700 -0.098 0.000 1.091 97 T CA 1.221 63.200 62.100 -0.202 0.000 1.128 97 T CB -0.468 68.224 68.868 -0.293 0.000 0.891 97 T HN 0.232 nan 8.240 nan 0.000 0.492 98 F N 1.535 121.497 119.950 0.020 0.000 2.387 98 F HA 0.295 4.822 4.527 -0.000 0.000 0.294 98 F C 2.421 178.231 175.800 0.018 0.000 1.093 98 F CA -0.095 57.919 58.000 0.023 0.000 1.420 98 F CB -0.199 38.820 39.000 0.031 0.000 1.086 98 F HN 0.267 nan 8.300 nan 0.000 0.531 99 V N -3.702 116.304 119.914 0.153 0.000 3.562 99 V HA 0.775 4.895 4.120 -0.000 0.000 0.270 99 V C 0.637 176.794 176.094 0.106 0.000 1.418 99 V CA 0.380 62.740 62.300 0.101 0.000 1.033 99 V CB 0.152 31.872 31.823 -0.170 0.000 0.820 99 V HN 0.336 nan 8.190 nan 0.000 0.441 100 G N 0.442 109.278 108.800 0.060 0.000 2.453 100 G HA2 0.062 4.022 3.960 -0.000 0.000 0.665 100 G HA3 0.062 4.022 3.960 -0.000 0.000 0.665 100 G C -0.493 174.415 174.900 0.014 0.000 1.411 100 G CA -0.025 45.106 45.100 0.051 0.000 0.889 100 G HN 0.064 nan 8.290 nan 0.000 0.651 101 Q N 0.122 119.928 119.800 0.011 0.000 2.403 101 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 101 Q C 1.283 177.282 176.000 -0.001 0.000 0.932 101 Q CA 1.237 57.037 55.803 -0.005 0.000 0.945 101 Q CB 0.462 29.196 28.738 -0.007 0.000 1.045 101 Q HN 0.828 nan 8.270 nan 0.000 0.511 102 D N -0.865 119.542 120.400 0.011 0.000 2.398 102 D HA 0.056 4.696 4.640 -0.000 0.000 0.210 102 D C 0.324 176.631 176.300 0.011 0.000 1.094 102 D CA -0.127 53.880 54.000 0.013 0.000 0.839 102 D CB 0.248 41.062 40.800 0.023 0.000 0.963 102 D HN 0.098 nan 8.370 nan 0.000 0.506 103 L N 1.140 122.366 121.223 0.005 0.000 2.309 103 L HA 0.420 4.760 4.340 -0.000 0.000 0.282 103 L C -2.422 174.436 176.870 -0.020 0.000 1.036 103 L CA -2.192 52.647 54.840 -0.002 0.000 0.806 103 L CB 1.628 43.684 42.059 -0.006 0.000 1.220 103 L HN -0.343 nan 8.230 nan 0.000 0.429 104 P HA 0.206 nan 4.420 nan 0.000 0.267 104 P C -1.071 176.204 177.300 -0.041 0.000 1.205 104 P CA 0.180 63.265 63.100 -0.026 0.000 0.765 104 P CB 0.517 32.206 31.700 -0.018 0.000 0.828 105 L N 3.739 124.932 121.223 -0.050 0.000 2.408 105 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 105 L C -0.529 176.305 176.870 -0.061 0.000 0.986 105 L CA -0.914 53.889 54.840 -0.062 0.000 0.820 105 L CB 1.711 43.727 42.059 -0.071 0.000 1.303 105 L HN 0.147 nan 8.230 nan 0.000 0.411 106 L N 2.512 123.703 121.223 -0.053 0.000 2.370 106 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 106 L C -0.354 176.489 176.870 -0.044 0.000 1.002 106 L CA -0.405 54.405 54.840 -0.050 0.000 0.818 106 L CB 2.106 44.153 42.059 -0.020 0.000 1.325 106 L HN 0.449 nan 8.230 nan 0.000 0.418 107 R N 2.318 122.766 120.500 -0.087 0.000 2.589 107 R HA 0.802 5.142 4.340 -0.000 0.000 0.293 107 R C -0.987 175.401 176.300 0.147 0.000 0.963 107 R CA -0.731 55.341 56.100 -0.046 0.000 0.905 107 R CB 2.196 32.304 30.300 -0.321 0.000 1.144 107 R HN 0.694 nan 8.270 nan 0.000 0.459 108 I N -0.794 119.930 120.570 0.256 0.000 2.740 108 I HA 0.617 4.787 4.170 -0.000 0.000 0.303 108 I C -0.975 175.331 176.117 0.316 0.000 1.044 108 I CA -1.234 60.252 61.300 0.309 0.000 1.064 108 I CB 2.251 40.386 38.000 0.224 0.000 1.249 108 I HN 0.451 nan 8.210 nan 0.000 0.433 109 M N 7.427 127.111 119.600 0.139 0.000 2.007 109 M HA 0.614 5.094 4.480 -0.000 0.000 0.285 109 M C -2.909 173.490 176.300 0.164 0.000 0.893 109 M CA -2.441 52.919 55.300 0.100 0.000 0.925 109 M CB 1.299 33.883 32.600 -0.027 0.000 1.568 109 M HN 0.420 nan 8.290 nan 0.000 0.414 110 P HA 0.502 nan 4.420 nan 0.000 0.301 110 P C -1.459 175.927 177.300 0.143 0.000 1.309 110 P CA -0.428 62.808 63.100 0.226 0.000 0.782 110 P CB 1.214 33.033 31.700 0.198 0.000 1.282 111 N N -1.627 117.145 118.700 0.121 0.000 2.697 111 N HA 0.233 4.973 4.740 -0.000 0.000 0.272 111 N C 0.815 176.349 175.510 0.040 0.000 1.381 111 N CA -0.745 52.335 53.050 0.050 0.000 0.797 111 N CB 0.579 39.071 38.487 0.009 0.000 1.523 111 N HN -0.008 nan 8.380 nan 0.000 0.518 112 M N 0.706 120.321 119.600 0.026 0.000 2.435 112 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 112 M C 0.715 177.047 176.300 0.055 0.000 1.065 112 M CA 1.006 56.327 55.300 0.035 0.000 1.076 112 M CB -1.518 31.116 32.600 0.056 0.000 1.403 112 M HN 0.519 nan 8.290 nan 0.000 0.454 113 N N 0.502 119.244 118.700 0.069 0.000 2.609 113 N HA -0.007 4.733 4.740 -0.000 0.000 0.190 113 N C 1.552 177.126 175.510 0.106 0.000 1.157 113 N CA 0.836 53.936 53.050 0.084 0.000 0.918 113 N CB -0.247 38.284 38.487 0.073 0.000 0.978 113 N HN 0.324 nan 8.380 nan 0.000 0.448 114 A N 1.194 124.079 122.820 0.109 0.000 1.978 114 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 114 A C 2.125 179.756 177.584 0.078 0.000 1.170 114 A CA 1.175 53.288 52.037 0.126 0.000 0.636 114 A CB -0.468 18.505 19.000 -0.046 0.000 0.810 114 A HN 0.342 nan 8.150 nan 0.000 0.448 115 Q N -0.603 119.223 119.800 0.043 0.000 2.152 115 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 115 Q C 1.612 177.644 176.000 0.053 0.000 0.985 115 Q CA 1.788 57.612 55.803 0.036 0.000 0.863 115 Q CB -0.480 28.276 28.738 0.029 0.000 0.904 115 Q HN 0.991 nan 8.270 nan 0.000 0.422 116 I N -3.142 117.468 120.570 0.067 0.000 3.914 116 I HA 0.183 4.353 4.170 -0.000 0.000 0.333 116 I C -0.308 175.858 176.117 0.082 0.000 1.449 116 I CA -0.301 61.039 61.300 0.066 0.000 1.135 116 I CB 0.216 38.251 38.000 0.059 0.000 1.073 116 I HN 0.032 nan 8.210 nan 0.000 0.401 117 L N 0.588 121.880 121.223 0.114 0.000 3.608 117 L HA -0.251 4.089 4.340 -0.000 0.000 0.422 117 L C 0.219 177.162 176.870 0.122 0.000 1.260 117 L CA 0.573 55.500 54.840 0.145 0.000 0.889 117 L CB -2.250 39.874 42.059 0.108 0.000 1.821 117 L HN 0.644 nan 8.230 nan 0.000 0.884 118 Q N -0.733 119.145 119.800 0.131 0.000 2.074 118 Q HA 0.214 4.554 4.340 -0.000 0.000 0.265 118 Q C 0.485 176.564 176.000 0.131 0.000 0.855 118 Q CA -0.047 55.821 55.803 0.107 0.000 1.083 118 Q CB 1.473 30.256 28.738 0.077 0.000 1.260 118 Q HN 0.403 nan 8.270 nan 0.000 0.427 119 S N 0.310 116.127 115.700 0.195 0.000 2.563 119 S HA 0.139 4.609 4.470 -0.000 0.000 0.284 119 S C 0.078 174.816 174.600 0.229 0.000 1.331 119 S CA 0.118 58.456 58.200 0.230 0.000 1.047 119 S CB 0.578 64.015 63.200 0.395 0.000 0.859 119 S HN 0.236 nan 8.310 nan 0.000 0.514 120 S N 3.399 119.247 115.700 0.247 0.000 2.461 120 S HA 0.406 4.876 4.470 -0.000 0.000 0.322 120 S C -0.696 174.202 174.600 0.496 0.000 1.063 120 S CA -0.728 57.706 58.200 0.390 0.000 1.120 120 S CB 1.243 64.568 63.200 0.208 0.000 0.968 120 S HN 0.735 nan 8.310 nan 0.000 0.467 121 T N 2.949 117.797 114.554 0.489 0.000 2.786 121 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 121 T C 0.211 174.924 174.700 0.022 0.000 0.992 121 T CA -0.504 61.767 62.100 0.286 0.000 0.954 121 T CB 1.406 70.411 68.868 0.229 0.000 0.934 121 T HN 0.643 nan 8.240 nan 0.000 0.440 122 A N 3.187 125.648 122.820 -0.599 0.000 2.388 122 A HA 0.714 5.034 4.320 -0.000 0.000 0.257 122 A C -0.464 177.001 177.584 -0.199 0.000 1.095 122 A CA -0.457 51.017 52.037 -0.939 0.000 0.791 122 A CB 0.177 17.891 19.000 -2.143 0.000 1.029 122 A HN 0.725 nan 8.150 nan 0.000 0.489 123 L N 1.762 122.996 121.223 0.018 0.000 2.410 123 L HA 0.829 5.169 4.340 -0.000 0.000 0.270 123 L C -0.261 176.739 176.870 0.217 0.000 0.983 123 L CA 0.305 55.254 54.840 0.181 0.000 0.822 123 L CB 2.332 44.428 42.059 0.062 0.000 1.285 123 L HN 0.803 nan 8.230 nan 0.000 0.409 124 T N 2.428 117.064 114.554 0.136 0.000 2.853 124 T HA 0.868 5.218 4.350 -0.000 0.000 0.311 124 T C -0.917 173.731 174.700 -0.088 0.000 1.307 124 T CA -0.049 62.041 62.100 -0.017 0.000 1.019 124 T CB 1.522 70.315 68.868 -0.124 0.000 1.264 124 T HN 1.011 nan 8.240 nan 0.000 0.497 125 G N 2.029 110.782 108.800 -0.079 0.000 2.642 125 G HA2 0.569 4.529 3.960 -0.000 0.000 0.293 125 G HA3 0.569 4.529 3.960 -0.000 0.000 0.293 125 G C -0.633 174.221 174.900 -0.077 0.000 1.341 125 G CA -0.876 44.180 45.100 -0.073 0.000 0.916 125 G HN 0.887 nan 8.290 nan 0.000 0.474 126 N N -0.522 118.135 118.700 -0.071 0.000 2.322 126 N HA 0.396 5.136 4.740 -0.000 0.000 0.270 126 N C 1.564 177.047 175.510 -0.044 0.000 1.286 126 N CA 0.195 53.207 53.050 -0.063 0.000 0.948 126 N CB 0.547 38.995 38.487 -0.065 0.000 1.164 126 N HN 0.576 nan 8.380 nan 0.000 0.551 127 A N -0.556 122.241 122.820 -0.039 0.000 2.076 127 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 127 A C 2.056 179.626 177.584 -0.023 0.000 1.160 127 A CA 0.944 52.964 52.037 -0.028 0.000 0.653 127 A CB -0.885 18.100 19.000 -0.025 0.000 0.801 127 A HN 0.616 nan 8.150 nan 0.000 0.455 128 L N -0.167 121.041 121.223 -0.025 0.000 2.591 128 L HA 0.070 4.410 4.340 -0.000 0.000 0.228 128 L C -0.159 176.701 176.870 -0.018 0.000 1.133 128 L CA -0.265 54.563 54.840 -0.019 0.000 0.880 128 L CB 0.194 42.242 42.059 -0.019 0.000 1.033 128 L HN 0.076 nan 8.230 nan 0.000 0.450 129 V N 0.717 120.618 119.914 -0.021 0.000 2.432 129 V HA 0.097 4.217 4.120 -0.000 0.000 0.271 129 V C 0.763 176.849 176.094 -0.014 0.000 1.046 129 V CA -0.568 61.721 62.300 -0.019 0.000 0.945 129 V CB 1.019 32.828 31.823 -0.024 0.000 0.992 129 V HN 0.339 nan 8.190 nan 0.000 0.471 130 S N 4.744 120.438 115.700 -0.010 0.000 2.589 130 S HA 0.107 4.577 4.470 -0.000 0.000 0.265 130 S C 1.003 175.599 174.600 -0.007 0.000 1.342 130 S CA -0.504 57.691 58.200 -0.007 0.000 1.005 130 S CB 0.793 63.991 63.200 -0.004 0.000 0.909 130 S HN 0.661 nan 8.310 nan 0.000 0.555 131 Q N 0.811 120.608 119.800 -0.006 0.000 2.173 131 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 131 Q C 1.949 177.946 176.000 -0.005 0.000 0.989 131 Q CA 2.119 57.919 55.803 -0.006 0.000 0.872 131 Q CB -0.374 28.361 28.738 -0.004 0.000 0.909 131 Q HN 0.944 nan 8.270 nan 0.000 0.420 132 E N -0.091 120.107 120.200 -0.003 0.000 2.112 132 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 132 E C 1.974 178.574 176.600 -0.001 0.000 0.979 132 E CA 0.196 56.596 56.400 -0.001 0.000 0.814 132 E CB 0.082 29.783 29.700 0.002 0.000 0.762 132 E HN 0.135 nan 8.360 nan 0.000 0.460 133 L N 1.243 122.464 121.223 -0.003 0.000 2.056 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 133 L C 2.245 179.110 176.870 -0.009 0.000 1.078 133 L CA 1.821 56.658 54.840 -0.006 0.000 0.749 133 L CB -0.432 41.622 42.059 -0.008 0.000 0.901 133 L HN 0.112 nan 8.230 nan 0.000 0.433 134 Q N -0.981 118.813 119.800 -0.009 0.000 2.167 134 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 134 Q C 2.107 178.099 176.000 -0.012 0.000 0.970 134 Q CA 1.431 57.228 55.803 -0.010 0.000 0.855 134 Q CB -0.113 28.619 28.738 -0.010 0.000 0.911 134 Q HN 0.687 nan 8.270 nan 0.000 0.438 135 A N 0.703 123.517 122.820 -0.010 0.000 1.898 135 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 135 A C 1.952 179.533 177.584 -0.005 0.000 1.181 135 A CA 1.143 53.173 52.037 -0.011 0.000 0.620 135 A CB -0.347 18.649 19.000 -0.007 0.000 0.819 135 A HN 0.302 nan 8.150 nan 0.000 0.442 136 R N -0.609 119.893 120.500 0.002 0.000 2.091 136 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 136 R C 1.951 178.250 176.300 -0.003 0.000 1.136 136 R CA 1.578 57.685 56.100 0.012 0.000 0.959 136 R CB -0.506 29.800 30.300 0.010 0.000 0.856 136 R HN 0.408 nan 8.270 nan 0.000 0.437 137 V N 0.587 120.492 119.914 -0.014 0.000 2.488 137 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 137 V C 2.390 178.467 176.094 -0.029 0.000 1.046 137 V CA 1.425 63.714 62.300 -0.017 0.000 1.053 137 V CB -0.530 31.289 31.823 -0.007 0.000 0.679 137 V HN 0.282 nan 8.190 nan 0.000 0.458 138 R N 0.344 120.823 120.500 -0.035 0.000 2.117 138 R HA -0.224 4.116 4.340 -0.000 0.000 0.243 138 R C 1.970 178.222 176.300 -0.080 0.000 1.143 138 R CA 2.147 58.209 56.100 -0.062 0.000 0.968 138 R CB -0.336 29.931 30.300 -0.055 0.000 0.863 138 R HN 0.484 nan 8.270 nan 0.000 0.444 139 D N 0.301 120.676 120.400 -0.042 0.000 2.117 139 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 139 D C 1.823 178.103 176.300 -0.033 0.000 0.987 139 D CA 0.850 54.835 54.000 -0.025 0.000 0.829 139 D CB -0.119 40.698 40.800 0.028 0.000 0.961 139 D HN 0.138 nan 8.370 nan 0.000 0.460 140 L N 0.817 122.027 121.223 -0.021 0.000 2.012 140 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 140 L C 2.679 179.421 176.870 -0.214 0.000 1.073 140 L CA 1.889 56.721 54.840 -0.013 0.000 0.748 140 L CB -1.525 40.552 42.059 0.031 0.000 0.891 140 L HN 0.193 nan 8.230 nan 0.000 0.431 141 T N -4.713 109.646 114.554 -0.326 0.000 2.904 141 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 141 T C 1.571 175.783 174.700 -0.814 0.000 1.059 141 T CA 0.948 62.585 62.100 -0.772 0.000 1.137 141 T CB -0.392 68.269 68.868 -0.345 0.000 0.879 141 T HN 0.164 nan 8.240 nan 0.000 0.467 142 D N 2.072 122.233 120.400 -0.398 0.000 2.263 142 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 142 D C 2.408 178.568 176.300 -0.232 0.000 0.971 142 D CA 1.354 55.193 54.000 -0.269 0.000 0.867 142 D CB -0.355 40.351 40.800 -0.157 0.000 0.929 142 D HN 0.668 nan 8.370 nan 0.000 0.492 143 S N 0.114 115.665 115.700 -0.248 0.000 2.447 143 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 143 S C 1.257 175.870 174.600 0.023 0.000 1.006 143 S CA 0.337 58.495 58.200 -0.070 0.000 0.957 143 S CB -0.558 62.668 63.200 0.043 0.000 0.773 143 S HN 0.362 nan 8.310 nan 0.000 0.507 144 F N -0.784 119.188 119.950 0.037 0.000 2.764 144 F HA 0.815 5.342 4.527 -0.000 0.000 0.310 144 F C 0.695 176.522 175.800 0.045 0.000 1.124 144 F CA -0.686 57.339 58.000 0.040 0.000 1.252 144 F CB 0.336 39.362 39.000 0.044 0.000 1.010 144 F HN 0.358 nan 8.300 nan 0.000 0.518 145 G N 0.108 108.892 108.800 -0.026 0.000 2.366 145 G HA2 0.295 4.255 3.960 -0.000 0.000 0.190 145 G HA3 0.295 4.255 3.960 -0.000 0.000 0.190 145 G C -1.342 173.521 174.900 -0.062 0.000 1.299 145 G CA -0.301 44.810 45.100 0.019 0.000 1.056 145 G HN 0.225 nan 8.290 nan 0.000 0.468 146 S N -0.542 115.152 115.700 -0.010 0.000 2.664 146 S HA 0.846 5.316 4.470 -0.000 0.000 0.304 146 S C -0.575 173.961 174.600 -0.107 0.000 1.099 146 S CA -0.289 57.851 58.200 -0.099 0.000 1.003 146 S CB 1.831 64.962 63.200 -0.115 0.000 1.092 146 S HN 0.829 nan 8.310 nan 0.000 0.525 147 T N 2.045 116.435 114.554 -0.273 0.000 2.848 147 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 147 T C -1.228 173.243 174.700 -0.382 0.000 0.995 147 T CA -0.294 61.688 62.100 -0.196 0.000 0.970 147 T CB 0.330 69.100 68.868 -0.164 0.000 0.976 147 T HN 0.366 nan 8.240 nan 0.000 0.441 148 F N 1.998 121.906 119.950 -0.069 0.000 2.444 148 F HA 0.345 4.872 4.527 -0.000 0.000 0.342 148 F C 0.505 176.240 175.800 -0.109 0.000 1.121 148 F CA -1.153 56.807 58.000 -0.066 0.000 0.997 148 F CB 1.234 40.229 39.000 -0.010 0.000 1.130 148 F HN 0.429 nan 8.300 nan 0.000 0.454 149 D N 5.576 126.025 120.400 0.082 0.000 2.402 149 D HA 0.280 4.920 4.640 -0.000 0.000 0.235 149 D C -0.696 175.659 176.300 0.093 0.000 1.226 149 D CA -0.047 53.990 54.000 0.061 0.000 0.918 149 D CB 0.105 40.925 40.800 0.033 0.000 1.043 149 D HN 0.480 nan 8.370 nan 0.000 0.506 150 I N 0.232 120.858 120.570 0.094 0.000 2.608 150 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 150 I C -0.116 176.123 176.117 0.204 0.000 1.049 150 I CA -0.861 60.506 61.300 0.112 0.000 1.063 150 I CB 2.021 40.028 38.000 0.012 0.000 1.248 150 I HN 0.159 nan 8.210 nan 0.000 0.424 151 S N 2.841 118.633 115.700 0.154 0.000 2.585 151 S HA 0.176 4.646 4.470 -0.000 0.000 0.273 151 S C 0.765 175.480 174.600 0.191 0.000 1.339 151 S CA -0.293 57.983 58.200 0.126 0.000 1.028 151 S CB 1.309 64.552 63.200 0.072 0.000 0.906 151 S HN 0.884 nan 8.310 nan 0.000 0.528 152 E N 1.517 121.746 120.200 0.049 0.000 2.153 152 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 152 E C 1.906 178.552 176.600 0.077 0.000 0.988 152 E CA 1.387 57.754 56.400 -0.055 0.000 0.811 152 E CB -0.153 29.429 29.700 -0.198 0.000 0.746 152 E HN 0.868 nan 8.360 nan 0.000 0.466 153 K N 0.027 120.468 120.400 0.068 0.000 2.280 153 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 153 K C 0.820 177.489 176.600 0.114 0.000 1.047 153 K CA 1.564 57.893 56.287 0.070 0.000 0.942 153 K CB 0.136 32.663 32.500 0.045 0.000 0.739 153 K HN -0.034 nan 8.250 nan 0.000 0.457 154 D N -0.256 120.246 120.400 0.170 0.000 2.349 154 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 154 D C 0.986 177.418 176.300 0.220 0.000 1.063 154 D CA 0.046 54.146 54.000 0.168 0.000 0.847 154 D CB -0.004 40.879 40.800 0.138 0.000 0.933 154 D HN 0.098 nan 8.370 nan 0.000 0.513 155 F N 1.758 121.734 119.950 0.044 0.000 2.171 155 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 155 F C 1.934 177.791 175.800 0.095 0.000 1.090 155 F CA 1.086 59.121 58.000 0.057 0.000 1.293 155 F CB -0.002 39.003 39.000 0.009 0.000 1.013 155 F HN -0.124 nan 8.300 nan 0.000 0.486 156 D N -0.846 119.682 120.400 0.212 0.000 2.117 156 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 156 D C 2.286 178.636 176.300 0.082 0.000 0.987 156 D CA 1.870 55.945 54.000 0.125 0.000 0.829 156 D CB -0.777 40.077 40.800 0.090 0.000 0.961 156 D HN 0.193 nan 8.370 nan 0.000 0.460 157 T N 0.319 114.919 114.554 0.075 0.000 2.746 157 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 157 T C 1.788 176.487 174.700 -0.001 0.000 1.039 157 T CA 0.635 62.754 62.100 0.032 0.000 1.142 157 T CB -0.535 68.351 68.868 0.029 0.000 0.866 157 T HN 0.135 nan 8.240 nan 0.000 0.444 158 F N 1.929 121.800 119.950 -0.132 0.000 2.171 158 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 158 F C 2.465 178.147 175.800 -0.197 0.000 1.090 158 F CA 1.195 59.059 58.000 -0.226 0.000 1.293 158 F CB -0.548 38.220 39.000 -0.387 0.000 1.013 158 F HN 0.073 nan 8.300 nan 0.000 0.486 159 T N 0.250 114.859 114.554 0.091 0.000 2.720 159 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 159 T C 2.149 176.824 174.700 -0.042 0.000 1.037 159 T CA 1.400 63.529 62.100 0.048 0.000 1.144 159 T CB -0.720 68.193 68.868 0.074 0.000 0.864 159 T HN 0.384 nan 8.240 nan 0.000 0.444 160 A N 1.005 123.801 122.820 -0.039 0.000 1.872 160 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 160 A C 2.297 179.818 177.584 -0.105 0.000 1.187 160 A CA 0.952 52.977 52.037 -0.021 0.000 0.614 160 A CB -0.746 18.269 19.000 0.025 0.000 0.826 160 A HN 0.454 nan 8.150 nan 0.000 0.442 161 L N -1.620 119.474 121.223 -0.216 0.000 2.201 161 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 161 L C 2.569 179.181 176.870 -0.430 0.000 1.105 161 L CA 1.137 55.789 54.840 -0.312 0.000 0.775 161 L CB -0.202 41.612 42.059 -0.407 0.000 0.913 161 L HN 0.515 nan 8.230 nan 0.000 0.440 162 A N -1.501 120.999 122.820 -0.533 0.000 1.977 162 A HA 0.293 4.613 4.320 -0.000 0.000 0.197 162 A C 2.069 179.491 177.584 -0.269 0.000 1.554 162 A CA 0.595 52.324 52.037 -0.515 0.000 1.037 162 A CB -0.416 18.013 19.000 -0.951 0.000 1.083 162 A HN 0.276 nan 8.150 nan 0.000 0.471 163 G N -0.353 108.334 108.800 -0.189 0.000 2.408 163 G HA2 0.053 4.013 3.960 -0.000 0.000 0.213 163 G HA3 0.053 4.013 3.960 -0.000 0.000 0.213 163 G C 1.610 176.418 174.900 -0.153 0.000 1.177 163 G CA 1.471 46.518 45.100 -0.088 0.000 0.802 163 G HN 0.412 nan 8.290 nan 0.000 0.533 164 S N 0.820 116.389 115.700 -0.218 0.000 2.458 164 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 164 S C 2.666 176.810 174.600 -0.760 0.000 1.019 164 S CA 1.132 59.104 58.200 -0.380 0.000 0.937 164 S CB -0.033 63.010 63.200 -0.262 0.000 0.788 164 S HN 0.573 nan 8.310 nan 0.000 0.511 165 S N 2.372 117.725 115.700 -0.578 0.000 2.419 165 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 165 S C -0.952 173.358 174.600 -0.482 0.000 1.016 165 S CA 0.769 58.624 58.200 -0.573 0.000 0.974 165 S CB -1.695 61.352 63.200 -0.255 0.000 0.786 165 S HN 0.297 nan 8.310 nan 0.000 0.492 166 P HA -0.070 nan 4.420 nan 0.000 0.216 166 P C 1.788 178.804 177.300 -0.474 0.000 1.153 166 P CA 1.883 64.697 63.100 -0.476 0.000 0.858 166 P CB -0.356 31.168 31.700 -0.294 0.000 0.789 167 A N -1.237 121.415 122.820 -0.280 0.000 1.908 167 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 167 A C 1.973 179.586 177.584 0.049 0.000 1.181 167 A CA 1.689 53.694 52.037 -0.053 0.000 0.627 167 A CB -1.912 17.021 19.000 -0.112 0.000 0.818 167 A HN 0.138 nan 8.150 nan 0.000 0.445 168 Y N -0.327 119.954 120.300 -0.032 0.000 2.242 168 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 168 Y C 2.150 178.040 175.900 -0.018 0.000 1.137 168 Y CA 0.223 58.310 58.100 -0.022 0.000 1.181 168 Y CB -1.116 37.307 38.460 -0.061 0.000 0.989 168 Y HN 0.228 nan 8.280 nan 0.000 0.527 169 I N -1.183 119.374 120.570 -0.022 0.000 2.179 169 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 169 I C 2.017 178.153 176.117 0.031 0.000 1.088 169 I CA 1.467 62.718 61.300 -0.083 0.000 1.357 169 I CB -0.587 37.228 38.000 -0.307 0.000 1.051 169 I HN 0.064 nan 8.210 nan 0.000 0.409 170 Y N -0.028 120.322 120.300 0.083 0.000 2.224 170 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 170 Y C 2.287 178.243 175.900 0.093 0.000 1.146 170 Y CA 0.978 59.121 58.100 0.072 0.000 1.182 170 Y CB -0.886 37.594 38.460 0.033 0.000 0.983 170 Y HN 0.116 nan 8.280 nan 0.000 0.524 171 L N -1.132 120.254 121.223 0.272 0.000 2.093 171 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 171 L C 2.226 179.208 176.870 0.187 0.000 1.085 171 L CA 1.385 56.346 54.840 0.201 0.000 0.755 171 L CB -0.852 41.322 42.059 0.192 0.000 0.904 171 L HN 0.165 nan 8.230 nan 0.000 0.435 172 F N -0.057 119.933 119.950 0.067 0.000 2.075 172 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 172 F C 2.225 178.047 175.800 0.037 0.000 1.113 172 F CA 1.882 59.903 58.000 0.035 0.000 1.218 172 F CB -0.291 38.718 39.000 0.014 0.000 0.984 172 F HN 0.031 nan 8.300 nan 0.000 0.472 173 I N 0.246 120.896 120.570 0.133 0.000 2.127 173 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 173 I C 2.426 178.527 176.117 -0.028 0.000 1.075 173 I CA 1.943 63.265 61.300 0.037 0.000 1.334 173 I CB -0.507 37.588 38.000 0.159 0.000 1.040 173 I HN 0.171 nan 8.210 nan 0.000 0.405 174 E N 1.202 121.420 120.200 0.030 0.000 2.118 174 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 174 E C 2.021 178.593 176.600 -0.047 0.000 0.992 174 E CA 1.722 58.124 56.400 0.003 0.000 0.804 174 E CB -0.149 29.573 29.700 0.037 0.000 0.741 174 E HN 0.463 nan 8.360 nan 0.000 0.458 175 A N 0.244 123.014 122.820 -0.083 0.000 1.898 175 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 175 A C 2.285 179.767 177.584 -0.171 0.000 1.181 175 A CA 1.270 53.237 52.037 -0.117 0.000 0.620 175 A CB -0.661 18.264 19.000 -0.125 0.000 0.819 175 A HN 0.336 nan 8.150 nan 0.000 0.442 176 L N -0.727 120.333 121.223 -0.271 0.000 2.046 176 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 176 L C 3.102 179.895 176.870 -0.128 0.000 1.077 176 L CA 1.183 55.880 54.840 -0.239 0.000 0.747 176 L CB -0.518 41.355 42.059 -0.309 0.000 0.896 176 L HN 0.442 nan 8.230 nan 0.000 0.432 177 A N -0.104 122.657 122.820 -0.098 0.000 1.898 177 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 177 A C 2.307 179.862 177.584 -0.048 0.000 1.181 177 A CA 1.573 53.575 52.037 -0.058 0.000 0.620 177 A CB -0.335 18.642 19.000 -0.039 0.000 0.819 177 A HN 0.280 nan 8.150 nan 0.000 0.442 178 K N -0.254 120.116 120.400 -0.049 0.000 2.147 178 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 178 K C 2.183 178.759 176.600 -0.040 0.000 1.049 178 K CA 0.991 57.255 56.287 -0.038 0.000 0.936 178 K CB -0.276 32.204 32.500 -0.033 0.000 0.722 178 K HN 0.461 nan 8.250 nan 0.000 0.446 179 A N 0.941 123.728 122.820 -0.054 0.000 1.933 179 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 179 A C 2.365 179.925 177.584 -0.040 0.000 1.175 179 A CA 1.856 53.864 52.037 -0.049 0.000 0.628 179 A CB -1.112 17.849 19.000 -0.066 0.000 0.814 179 A HN 0.425 nan 8.150 nan 0.000 0.444 180 G N -0.288 108.487 108.800 -0.042 0.000 2.446 180 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 180 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 180 G C 1.520 176.405 174.900 -0.024 0.000 1.168 180 G CA 1.402 46.483 45.100 -0.032 0.000 0.771 180 G HN 0.337 nan 8.290 nan 0.000 0.551 181 V N 0.994 120.893 119.914 -0.024 0.000 2.287 181 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 181 V C 2.648 178.732 176.094 -0.017 0.000 1.053 181 V CA 2.314 64.602 62.300 -0.019 0.000 1.027 181 V CB -0.542 31.270 31.823 -0.019 0.000 0.646 181 V HN 0.439 nan 8.190 nan 0.000 0.447 182 K N 0.283 120.672 120.400 -0.019 0.000 2.113 182 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 182 K C 1.472 178.063 176.600 -0.015 0.000 1.047 182 K CA 1.739 58.016 56.287 -0.016 0.000 0.928 182 K CB -0.135 32.354 32.500 -0.018 0.000 0.716 182 K HN 0.472 nan 8.250 nan 0.000 0.446 183 N N -0.649 118.042 118.700 -0.016 0.000 2.276 183 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 183 N C 0.202 175.704 175.510 -0.012 0.000 1.127 183 N CA 0.839 53.881 53.050 -0.014 0.000 0.834 183 N CB 1.398 39.876 38.487 -0.015 0.000 1.014 183 N HN 0.458 nan 8.380 nan 0.000 0.491 184 G N 0.911 109.703 108.800 -0.012 0.000 2.144 184 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 184 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 184 G C -0.057 174.837 174.900 -0.010 0.000 0.988 184 G CA -0.473 44.621 45.100 -0.010 0.000 0.659 184 G HN 0.273 nan 8.290 nan 0.000 0.522 185 I N 1.743 122.305 120.570 -0.013 0.000 2.321 185 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 185 I C -1.986 174.123 176.117 -0.013 0.000 0.998 185 I CA -2.324 58.969 61.300 -0.012 0.000 1.227 185 I CB 1.577 39.568 38.000 -0.014 0.000 1.368 185 I HN -0.170 nan 8.210 nan 0.000 0.466 186 P HA -0.054 nan 4.420 nan 0.000 0.264 186 P C 0.460 177.752 177.300 -0.013 0.000 1.179 186 P CA 0.006 63.099 63.100 -0.011 0.000 0.763 186 P CB 0.742 32.437 31.700 -0.009 0.000 0.806 187 K N 4.274 124.666 120.400 -0.014 0.000 2.044 187 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 187 K C 1.859 178.450 176.600 -0.014 0.000 1.049 187 K CA 2.304 58.581 56.287 -0.015 0.000 0.927 187 K CB -1.107 31.384 32.500 -0.016 0.000 0.713 187 K HN 0.435 nan 8.250 nan 0.000 0.443 188 A N 0.653 123.466 122.820 -0.013 0.000 1.865 188 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 188 A C 2.128 179.706 177.584 -0.009 0.000 1.191 188 A CA 2.267 54.297 52.037 -0.011 0.000 0.623 188 A CB -0.720 18.273 19.000 -0.010 0.000 0.826 188 A HN 0.351 nan 8.150 nan 0.000 0.444 189 K N 0.160 120.555 120.400 -0.009 0.000 2.026 189 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 189 K C 2.041 178.635 176.600 -0.010 0.000 1.048 189 K CA 1.821 58.103 56.287 -0.008 0.000 0.929 189 K CB -0.781 31.714 32.500 -0.008 0.000 0.713 189 K HN 0.332 nan 8.250 nan 0.000 0.439 190 A N 0.519 123.331 122.820 -0.013 0.000 1.908 190 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 190 A C 2.101 179.674 177.584 -0.017 0.000 1.181 190 A CA 1.672 53.699 52.037 -0.018 0.000 0.627 190 A CB -0.736 18.250 19.000 -0.023 0.000 0.818 190 A HN 0.330 nan 8.150 nan 0.000 0.445 191 L N 0.010 121.225 121.223 -0.014 0.000 2.093 191 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 191 L C 2.317 179.187 176.870 -0.001 0.000 1.085 191 L CA 2.309 57.144 54.840 -0.008 0.000 0.755 191 L CB -0.859 41.194 42.059 -0.008 0.000 0.904 191 L HN 0.658 nan 8.230 nan 0.000 0.435 192 E N -0.362 119.836 120.200 -0.002 0.000 2.031 192 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 192 E C 2.314 178.915 176.600 0.003 0.000 0.994 192 E CA 1.692 58.093 56.400 0.002 0.000 0.800 192 E CB -0.161 29.539 29.700 -0.000 0.000 0.752 192 E HN 0.523 nan 8.360 nan 0.000 0.447 193 I N 1.063 121.632 120.570 -0.002 0.000 2.127 193 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 193 I C 2.742 178.858 176.117 -0.001 0.000 1.075 193 I CA 1.538 62.836 61.300 -0.002 0.000 1.334 193 I CB -0.450 37.546 38.000 -0.007 0.000 1.040 193 I HN 0.206 nan 8.210 nan 0.000 0.405 194 V N -1.865 118.046 119.914 -0.005 0.000 2.453 194 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 194 V C 2.250 178.354 176.094 0.015 0.000 1.048 194 V CA 2.140 64.437 62.300 -0.005 0.000 1.049 194 V CB -0.960 30.844 31.823 -0.032 0.000 0.672 194 V HN 0.377 nan 8.190 nan 0.000 0.457 195 T N 0.364 114.932 114.554 0.023 0.000 2.746 195 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 195 T C 1.891 176.609 174.700 0.030 0.000 1.039 195 T CA 2.269 64.393 62.100 0.040 0.000 1.142 195 T CB -0.349 68.545 68.868 0.044 0.000 0.866 195 T HN 0.711 nan 8.240 nan 0.000 0.444 196 Q N 0.268 120.079 119.800 0.019 0.000 2.124 196 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 196 Q C 2.134 178.139 176.000 0.008 0.000 0.977 196 Q CA 1.464 57.275 55.803 0.013 0.000 0.850 196 Q CB -0.163 28.581 28.738 0.009 0.000 0.901 196 Q HN 0.435 nan 8.270 nan 0.000 0.429 197 T N 0.079 114.638 114.554 0.008 0.000 2.812 197 T HA -0.070 4.280 4.350 -0.000 0.000 0.264 197 T C 1.861 176.562 174.700 0.002 0.000 1.042 197 T CA 1.118 63.220 62.100 0.003 0.000 1.140 197 T CB -0.122 68.748 68.868 0.004 0.000 0.870 197 T HN 0.088 nan 8.240 nan 0.000 0.445 198 V N 1.520 121.446 119.914 0.019 0.000 2.287 198 V HA -0.123 3.996 4.120 -0.000 0.000 0.248 198 V C 2.421 178.511 176.094 -0.006 0.000 1.053 198 V CA 1.314 63.628 62.300 0.023 0.000 1.027 198 V CB -0.605 31.255 31.823 0.061 0.000 0.646 198 V HN 0.302 nan 8.190 nan 0.000 0.447 199 L N 0.520 121.744 121.223 0.002 0.000 2.017 199 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 199 L C 2.479 179.337 176.870 -0.020 0.000 1.073 199 L CA 2.446 57.283 54.840 -0.005 0.000 0.745 199 L CB -1.092 40.973 42.059 0.009 0.000 0.894 199 L HN 0.264 nan 8.230 nan 0.000 0.432 200 A N -1.988 120.820 122.820 -0.019 0.000 1.898 200 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 200 A C 2.402 179.947 177.584 -0.065 0.000 1.181 200 A CA 1.884 53.904 52.037 -0.028 0.000 0.620 200 A CB -0.822 18.169 19.000 -0.016 0.000 0.819 200 A HN 0.494 nan 8.150 nan 0.000 0.442 201 S N -0.074 115.576 115.700 -0.084 0.000 2.356 201 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 201 S C 2.361 176.839 174.600 -0.203 0.000 1.032 201 S CA 1.241 59.343 58.200 -0.163 0.000 1.005 201 S CB -0.538 62.580 63.200 -0.136 0.000 0.867 201 S HN 0.806 nan 8.310 nan 0.000 0.449 202 A N 0.974 123.715 122.820 -0.131 0.000 1.908 202 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 202 A C 2.304 179.831 177.584 -0.095 0.000 1.181 202 A CA 2.120 54.087 52.037 -0.117 0.000 0.627 202 A CB -1.099 17.854 19.000 -0.078 0.000 0.818 202 A HN 0.481 nan 8.150 nan 0.000 0.445 203 S N -0.444 115.215 115.700 -0.068 0.000 2.355 203 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 203 S C 1.989 176.568 174.600 -0.034 0.000 1.031 203 S CA 1.622 59.800 58.200 -0.036 0.000 0.993 203 S CB -0.648 62.541 63.200 -0.018 0.000 0.859 203 S HN 0.753 nan 8.310 nan 0.000 0.453 204 N N -0.068 118.593 118.700 -0.065 0.000 2.104 204 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 204 N C 1.856 177.350 175.510 -0.026 0.000 1.024 204 N CA 1.336 54.365 53.050 -0.034 0.000 0.853 204 N CB -0.226 38.215 38.487 -0.077 0.000 1.008 204 N HN 0.324 nan 8.380 nan 0.000 0.424 205 L N 2.073 123.167 121.223 -0.215 0.000 2.012 205 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 205 L C 2.241 179.136 176.870 0.041 0.000 1.073 205 L CA 1.796 56.565 54.840 -0.119 0.000 0.748 205 L CB -0.754 41.175 42.059 -0.216 0.000 0.891 205 L HN 0.069 nan 8.230 nan 0.000 0.431 206 K N -1.274 119.128 120.400 0.004 0.000 2.074 206 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 206 K C 1.661 178.291 176.600 0.050 0.000 1.048 206 K CA 2.059 58.362 56.287 0.026 0.000 0.926 206 K CB -0.203 32.304 32.500 0.012 0.000 0.713 206 K HN 0.637 nan 8.250 nan 0.000 0.444 207 T N -2.292 112.297 114.554 0.058 0.000 3.081 207 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 207 T C 0.857 175.607 174.700 0.084 0.000 1.100 207 T CA -0.284 61.852 62.100 0.060 0.000 1.038 207 T CB 0.432 69.329 68.868 0.049 0.000 0.962 207 T HN 0.025 nan 8.240 nan 0.000 0.516 208 S N 1.161 116.941 115.700 0.133 0.000 2.672 208 S HA 0.457 4.927 4.470 -0.000 0.000 0.276 208 S C 1.361 176.026 174.600 0.109 0.000 1.207 208 S CA -0.200 58.091 58.200 0.151 0.000 1.002 208 S CB 1.334 64.723 63.200 0.315 0.000 0.998 208 S HN 0.445 nan 8.310 nan 0.000 0.542 209 S N 1.869 117.601 115.700 0.054 0.000 2.524 209 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 209 S C 0.426 175.037 174.600 0.019 0.000 0.987 209 S CA -0.274 57.946 58.200 0.034 0.000 0.909 209 S CB -0.209 62.996 63.200 0.009 0.000 0.781 209 S HN 0.759 nan 8.310 nan 0.000 0.521 210 Q N 2.799 122.586 119.800 -0.021 0.000 2.364 210 Q HA 0.283 4.623 4.340 -0.000 0.000 0.267 210 Q C 0.258 176.314 176.000 0.094 0.000 0.999 210 Q CA -0.079 55.668 55.803 -0.093 0.000 0.886 210 Q CB 0.911 29.349 28.738 -0.500 0.000 1.243 210 Q HN 0.623 nan 8.270 nan 0.000 0.415 211 S N 1.677 117.427 115.700 0.084 0.000 2.624 211 S HA 0.178 4.648 4.470 -0.000 0.000 0.263 211 S C -1.946 172.808 174.600 0.256 0.000 1.287 211 S CA -1.254 57.035 58.200 0.149 0.000 0.990 211 S CB 0.735 64.001 63.200 0.111 0.000 0.950 211 S HN 0.341 nan 8.310 nan 0.000 0.561 212 P HA -0.158 nan 4.420 nan 0.000 0.216 212 P C 1.341 178.681 177.300 0.067 0.000 1.153 212 P CA 1.449 64.607 63.100 0.096 0.000 0.858 212 P CB -0.131 31.527 31.700 -0.070 0.000 0.789 213 H N -0.852 118.275 119.070 0.094 0.000 2.423 213 H HA -0.081 4.475 4.556 -0.000 0.000 0.297 213 H C 1.490 176.854 175.328 0.060 0.000 1.075 213 H CA 1.291 57.378 56.048 0.066 0.000 1.342 213 H CB -0.554 29.228 29.762 0.033 0.000 1.395 213 H HN 0.162 nan 8.280 nan 0.000 0.530 214 D N 0.272 120.760 120.400 0.146 0.000 2.097 214 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 214 D C 2.107 178.392 176.300 -0.027 0.000 0.989 214 D CA 0.777 54.785 54.000 0.014 0.000 0.827 214 D CB -0.547 40.199 40.800 -0.089 0.000 0.966 214 D HN 0.241 nan 8.370 nan 0.000 0.456 215 F N 0.949 120.909 119.950 0.018 0.000 2.102 215 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 215 F C 2.464 178.270 175.800 0.009 0.000 1.105 215 F CA 0.588 58.592 58.000 0.006 0.000 1.239 215 F CB -0.468 38.526 39.000 -0.009 0.000 0.991 215 F HN -0.084 nan 8.300 nan 0.000 0.474 216 I N -0.050 120.643 120.570 0.204 0.000 2.151 216 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 216 I C 2.085 178.265 176.117 0.105 0.000 1.080 216 I CA 1.533 62.907 61.300 0.125 0.000 1.339 216 I CB -0.542 37.512 38.000 0.090 0.000 1.039 216 I HN 0.070 nan 8.210 nan 0.000 0.409 217 D N 0.915 121.373 120.400 0.096 0.000 2.133 217 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 217 D C 2.215 178.538 176.300 0.039 0.000 0.997 217 D CA 1.733 55.767 54.000 0.058 0.000 0.840 217 D CB -0.208 40.613 40.800 0.036 0.000 0.947 217 D HN 0.421 nan 8.370 nan 0.000 0.452 218 A N 0.106 122.946 122.820 0.034 0.000 1.930 218 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 218 A C 2.328 179.942 177.584 0.050 0.000 1.175 218 A CA 0.779 52.830 52.037 0.023 0.000 0.627 218 A CB -0.455 18.541 19.000 -0.008 0.000 0.815 218 A HN 0.207 nan 8.150 nan 0.000 0.443 219 I N -0.811 119.806 120.570 0.078 0.000 2.584 219 I HA -0.102 4.068 4.170 -0.000 0.000 0.255 219 I C 0.433 176.581 176.117 0.053 0.000 1.145 219 I CA 0.131 61.475 61.300 0.073 0.000 1.462 219 I CB -0.088 37.967 38.000 0.092 0.000 1.102 219 I HN 0.135 nan 8.210 nan 0.000 0.433 220 C N 2.818 122.149 119.300 0.052 0.000 2.612 220 C HA 0.141 4.601 4.460 -0.000 0.000 0.403 220 C C 1.070 176.079 174.990 0.032 0.000 1.056 220 C CA -0.589 58.454 59.018 0.042 0.000 1.256 220 C CB -2.219 25.549 27.740 0.046 0.000 1.741 220 C HN 0.276 nan 8.230 nan 0.000 0.542 221 S N 4.605 120.321 115.700 0.027 0.000 2.552 221 S HA 0.092 4.562 4.470 -0.000 0.000 0.289 221 S C -2.042 172.569 174.600 0.018 0.000 1.304 221 S CA -0.382 57.830 58.200 0.021 0.000 1.063 221 S CB 0.058 63.269 63.200 0.019 0.000 0.848 221 S HN 0.504 nan 8.310 nan 0.000 0.499 222 P HA 0.169 nan 4.420 nan 0.000 0.264 222 P C 0.908 178.215 177.300 0.012 0.000 1.193 222 P CA 0.715 63.823 63.100 0.013 0.000 0.763 222 P CB 0.067 31.773 31.700 0.010 0.000 0.810 223 G N 2.091 110.898 108.800 0.012 0.000 2.168 223 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.257 223 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.257 223 G C 0.623 175.530 174.900 0.011 0.000 0.997 223 G CA 0.046 45.152 45.100 0.010 0.000 0.708 223 G HN 0.882 nan 8.290 nan 0.000 0.520 224 G N -1.412 107.396 108.800 0.014 0.000 2.531 224 G HA2 0.618 4.578 3.960 -0.000 0.000 0.281 224 G HA3 0.618 4.578 3.960 -0.000 0.000 0.281 224 G C 1.274 176.183 174.900 0.015 0.000 1.382 224 G CA 0.911 46.020 45.100 0.014 0.000 1.045 224 G HN 1.042 nan 8.290 nan 0.000 0.533 225 T N -3.425 111.137 114.554 0.015 0.000 2.896 225 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 225 T C 2.178 176.889 174.700 0.018 0.000 1.050 225 T CA 2.063 64.172 62.100 0.014 0.000 1.140 225 T CB -0.652 68.223 68.868 0.011 0.000 0.877 225 T HN 0.297 nan 8.240 nan 0.000 0.457 226 T N 2.233 116.800 114.554 0.022 0.000 2.737 226 T HA 0.036 4.386 4.350 -0.000 0.000 0.265 226 T C 1.810 176.528 174.700 0.031 0.000 1.038 226 T CA 1.158 63.275 62.100 0.028 0.000 1.144 226 T CB -0.520 68.368 68.868 0.034 0.000 0.866 226 T HN 0.264 nan 8.240 nan 0.000 0.434 227 I N 1.918 122.506 120.570 0.030 0.000 2.264 227 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 227 I C 2.495 178.628 176.117 0.026 0.000 1.111 227 I CA 0.779 62.097 61.300 0.030 0.000 1.382 227 I CB -0.921 37.096 38.000 0.028 0.000 1.060 227 I HN 0.199 nan 8.210 nan 0.000 0.418 228 A N 0.130 122.962 122.820 0.021 0.000 1.883 228 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 228 A C 2.449 180.044 177.584 0.019 0.000 1.186 228 A CA 1.934 53.981 52.037 0.017 0.000 0.624 228 A CB -1.716 17.292 19.000 0.013 0.000 0.822 228 A HN 0.493 nan 8.150 nan 0.000 0.444 229 G N -0.849 107.963 108.800 0.021 0.000 2.421 229 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.217 229 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.217 229 G C 1.474 176.392 174.900 0.031 0.000 1.143 229 G CA 0.994 46.107 45.100 0.022 0.000 0.784 229 G HN 0.429 nan 8.290 nan 0.000 0.541 230 L N 0.319 121.563 121.223 0.036 0.000 2.017 230 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 230 L C 2.637 179.531 176.870 0.040 0.000 1.073 230 L CA 1.544 56.410 54.840 0.043 0.000 0.745 230 L CB -0.223 41.866 42.059 0.049 0.000 0.894 230 L HN 0.077 nan 8.230 nan 0.000 0.432 231 M N -1.066 118.553 119.600 0.033 0.000 2.374 231 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 231 M C 2.120 178.434 176.300 0.024 0.000 1.067 231 M CA 1.117 56.434 55.300 0.028 0.000 1.103 231 M CB -0.988 31.625 32.600 0.022 0.000 1.402 231 M HN 0.319 nan 8.290 nan 0.000 0.444 232 E N 0.724 120.938 120.200 0.023 0.000 2.072 232 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 232 E C 2.010 178.625 176.600 0.025 0.000 0.982 232 E CA 0.984 57.396 56.400 0.020 0.000 0.803 232 E CB -0.251 29.459 29.700 0.016 0.000 0.755 232 E HN 0.471 nan 8.360 nan 0.000 0.453 233 L N 0.639 121.882 121.223 0.034 0.000 2.083 233 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 233 L C 2.396 179.287 176.870 0.035 0.000 1.083 233 L CA 1.254 56.119 54.840 0.042 0.000 0.752 233 L CB -0.468 41.626 42.059 0.057 0.000 0.899 233 L HN 0.168 nan 8.230 nan 0.000 0.433 234 E N 0.000 120.220 120.200 0.033 0.000 2.051 234 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 234 E C 2.176 178.788 176.600 0.020 0.000 0.991 234 E CA 1.030 57.447 56.400 0.028 0.000 0.799 234 E CB -0.254 29.464 29.700 0.030 0.000 0.748 234 E HN 0.377 nan 8.360 nan 0.000 0.449 235 R N 0.500 121.011 120.500 0.018 0.000 2.091 235 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 235 R C 2.250 178.556 176.300 0.011 0.000 1.136 235 R CA 1.057 57.165 56.100 0.013 0.000 0.959 235 R CB -0.122 30.184 30.300 0.012 0.000 0.856 235 R HN 0.137 nan 8.270 nan 0.000 0.437 236 L N -0.804 120.427 121.223 0.014 0.000 2.567 236 L HA 0.237 4.577 4.340 -0.000 0.000 0.225 236 L C 0.817 177.693 176.870 0.011 0.000 1.119 236 L CA 0.420 55.267 54.840 0.012 0.000 0.871 236 L CB 0.636 42.703 42.059 0.014 0.000 1.036 236 L HN 0.571 nan 8.230 nan 0.000 0.459 237 G N 0.612 109.419 108.800 0.012 0.000 2.203 237 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.231 237 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.231 237 G C 0.614 175.517 174.900 0.006 0.000 1.058 237 G CA 0.333 45.438 45.100 0.007 0.000 0.781 237 G HN 0.230 nan 8.290 nan 0.000 0.496 238 L N 0.268 121.502 121.223 0.018 0.000 1.997 238 L HA -0.091 4.249 4.340 -0.000 0.000 0.216 238 L C 2.843 179.706 176.870 -0.010 0.000 1.074 238 L CA 3.574 58.425 54.840 0.019 0.000 0.763 238 L CB -0.778 41.306 42.059 0.042 0.000 0.890 238 L HN 0.380 nan 8.230 nan 0.000 0.434 239 T N -0.237 114.311 114.554 -0.010 0.000 2.708 239 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 239 T C 1.900 176.583 174.700 -0.028 0.000 1.037 239 T CA 1.412 63.499 62.100 -0.022 0.000 1.146 239 T CB -0.681 68.187 68.868 -0.000 0.000 0.865 239 T HN 0.554 nan 8.240 nan 0.000 0.435 240 A N 1.327 124.136 122.820 -0.018 0.000 1.908 240 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 240 A C 2.558 180.120 177.584 -0.037 0.000 1.181 240 A CA 2.267 54.291 52.037 -0.023 0.000 0.627 240 A CB -1.366 17.625 19.000 -0.015 0.000 0.818 240 A HN 0.482 nan 8.150 nan 0.000 0.445 241 T N -0.362 114.170 114.554 -0.037 0.000 2.674 241 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 241 T C 1.909 176.558 174.700 -0.086 0.000 1.039 241 T CA 1.675 63.745 62.100 -0.051 0.000 1.150 241 T CB -0.489 68.359 68.868 -0.033 0.000 0.864 241 T HN 0.175 nan 8.240 nan 0.000 0.427 242 V N 1.252 121.114 119.914 -0.088 0.000 2.332 242 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 242 V C 2.699 178.722 176.094 -0.118 0.000 1.055 242 V CA 2.051 64.277 62.300 -0.124 0.000 1.038 242 V CB -0.851 30.903 31.823 -0.115 0.000 0.651 242 V HN 0.498 nan 8.190 nan 0.000 0.450 243 S N -0.930 114.721 115.700 -0.081 0.000 2.368 243 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 243 S C 2.303 176.863 174.600 -0.067 0.000 1.029 243 S CA 1.921 60.082 58.200 -0.065 0.000 0.988 243 S CB -0.329 62.844 63.200 -0.044 0.000 0.838 243 S HN 0.550 nan 8.310 nan 0.000 0.462 244 S N 0.549 116.208 115.700 -0.069 0.000 2.368 244 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 244 S C 2.071 176.616 174.600 -0.091 0.000 1.030 244 S CA 1.300 59.461 58.200 -0.066 0.000 0.999 244 S CB -0.677 62.489 63.200 -0.057 0.000 0.844 244 S HN 0.683 nan 8.310 nan 0.000 0.459 245 A N 1.805 124.538 122.820 -0.145 0.000 1.902 245 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 245 A C 2.042 179.512 177.584 -0.191 0.000 1.181 245 A CA 1.348 53.247 52.037 -0.230 0.000 0.623 245 A CB -0.639 18.106 19.000 -0.425 0.000 0.818 245 A HN 0.544 nan 8.150 nan 0.000 0.443 246 I N 0.490 120.977 120.570 -0.139 0.000 2.179 246 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 246 I C 1.878 177.979 176.117 -0.026 0.000 1.088 246 I CA 1.655 62.926 61.300 -0.048 0.000 1.357 246 I CB -1.540 36.439 38.000 -0.036 0.000 1.051 246 I HN 0.279 nan 8.210 nan 0.000 0.409 247 D N 1.060 121.438 120.400 -0.037 0.000 2.116 247 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 247 D C 2.187 178.478 176.300 -0.015 0.000 0.998 247 D CA 1.150 55.137 54.000 -0.022 0.000 0.836 247 D CB -0.122 40.663 40.800 -0.025 0.000 0.951 247 D HN 0.157 nan 8.370 nan 0.000 0.449 248 K N 0.127 120.510 120.400 -0.027 0.000 2.097 248 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 248 K C 2.159 178.763 176.600 0.007 0.000 1.049 248 K CA 0.863 57.140 56.287 -0.016 0.000 0.933 248 K CB -0.753 31.728 32.500 -0.033 0.000 0.717 248 K HN 0.196 nan 8.250 nan 0.000 0.442 249 T N 1.891 116.457 114.554 0.021 0.000 2.708 249 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 249 T C 2.101 176.828 174.700 0.045 0.000 1.037 249 T CA 1.186 63.325 62.100 0.065 0.000 1.146 249 T CB -0.154 68.790 68.868 0.128 0.000 0.865 249 T HN 0.129 nan 8.240 nan 0.000 0.435 250 I N 1.289 121.878 120.570 0.031 0.000 2.202 250 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 250 I C 2.358 178.489 176.117 0.023 0.000 1.091 250 I CA 1.123 62.440 61.300 0.028 0.000 1.368 250 I CB -0.434 37.579 38.000 0.021 0.000 1.058 250 I HN 0.102 nan 8.210 nan 0.000 0.410 251 D N 1.064 121.473 120.400 0.015 0.000 2.133 251 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 251 D C 2.034 178.343 176.300 0.014 0.000 1.001 251 D CA 1.478 55.485 54.000 0.012 0.000 0.844 251 D CB -0.292 40.512 40.800 0.006 0.000 0.944 251 D HN 0.123 nan 8.370 nan 0.000 0.447 252 K N 0.890 121.301 120.400 0.018 0.000 2.057 252 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 252 K C 1.852 178.462 176.600 0.018 0.000 1.049 252 K CA 1.458 57.756 56.287 0.018 0.000 0.931 252 K CB -0.555 31.960 32.500 0.025 0.000 0.714 252 K HN 0.052 nan 8.250 nan 0.000 0.440 253 A N 0.918 123.752 122.820 0.024 0.000 1.877 253 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 253 A C 1.970 179.565 177.584 0.018 0.000 1.186 253 A CA 1.964 54.016 52.037 0.025 0.000 0.620 253 A CB -0.497 18.528 19.000 0.042 0.000 0.822 253 A HN 0.376 nan 8.150 nan 0.000 0.443 254 K N 0.276 120.688 120.400 0.020 0.000 2.063 254 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 254 K C 2.395 179.000 176.600 0.009 0.000 1.048 254 K CA 1.773 58.069 56.287 0.015 0.000 0.928 254 K CB -0.251 32.258 32.500 0.015 0.000 0.713 254 K HN 0.665 nan 8.250 nan 0.000 0.442 255 S N 0.723 116.428 115.700 0.008 0.000 2.428 255 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 255 S C 1.133 175.735 174.600 0.004 0.000 1.014 255 S CA 0.107 58.311 58.200 0.007 0.000 0.957 255 S CB -0.377 62.828 63.200 0.008 0.000 0.784 255 S HN 0.076 nan 8.310 nan 0.000 0.499 256 L N 0.000 121.222 121.223 -0.001 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 256 L CB 0.000 42.042 42.059 -0.027 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502