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 3dg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE ISLDMKYFRA VTTYVNESKY EKLKYKRCKY LNKETXXXXX XXXXXKKLQN DATA SEQUENCE VVVMGRTNWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFILGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 M N 0.070 119.679 119.600 0.014 0.000 2.660 2 M HA 0.625 5.105 4.480 -0.000 0.000 0.281 2 M C -2.029 174.287 176.300 0.027 0.000 1.131 2 M CA -0.903 54.414 55.300 0.029 0.000 0.858 2 M CB 2.419 35.036 32.600 0.028 0.000 1.732 2 M HN 0.538 nan 8.290 nan 0.000 0.516 3 E N 1.332 121.566 120.200 0.056 0.000 2.212 3 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 3 E C -1.360 175.212 176.600 -0.047 0.000 0.902 3 E CA -0.873 55.531 56.400 0.005 0.000 0.779 3 E CB 2.616 32.337 29.700 0.035 0.000 1.172 3 E HN 0.581 nan 8.360 nan 0.000 0.409 4 Q N 1.549 121.280 119.800 -0.115 0.000 2.256 4 Q HA 0.136 4.475 4.340 -0.000 0.000 0.254 4 Q C 0.968 176.821 176.000 -0.245 0.000 0.916 4 Q CA -0.325 55.402 55.803 -0.127 0.000 0.932 4 Q CB 1.806 30.496 28.738 -0.080 0.000 1.207 4 Q HN 0.396 nan 8.270 nan 0.000 0.426 5 V N 1.812 121.613 119.914 -0.188 0.000 2.453 5 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 5 V C 2.151 178.200 176.094 -0.075 0.000 1.068 5 V CA 2.279 64.481 62.300 -0.163 0.000 1.070 5 V CB -0.745 31.129 31.823 0.085 0.000 0.664 5 V HN 1.053 nan 8.190 nan 0.000 0.461 6 C N -0.949 118.317 119.300 -0.056 0.000 2.450 6 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 6 C C 2.222 177.125 174.990 -0.145 0.000 1.335 6 C CA 0.553 59.540 59.018 -0.051 0.000 1.749 6 C CB -0.991 26.739 27.740 -0.016 0.000 1.963 6 C HN 0.556 nan 8.230 nan 0.000 0.501 7 D N 1.211 121.506 120.400 -0.175 0.000 2.162 7 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 7 D C 2.469 178.613 176.300 -0.259 0.000 0.967 7 D CA 1.268 55.157 54.000 -0.184 0.000 0.840 7 D CB 0.026 40.737 40.800 -0.149 0.000 0.972 7 D HN 0.467 nan 8.370 nan 0.000 0.482 8 V N 0.700 120.360 119.914 -0.423 0.000 2.270 8 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 8 V C 1.781 177.521 176.094 -0.590 0.000 1.043 8 V CA 1.362 63.269 62.300 -0.655 0.000 1.014 8 V CB -0.472 30.619 31.823 -1.220 0.000 0.645 8 V HN 0.071 nan 8.190 nan 0.000 0.447 9 F N -0.473 119.394 119.950 -0.138 0.000 2.765 9 F HA 0.274 4.801 4.527 -0.000 0.000 0.302 9 F C 0.739 176.530 175.800 -0.015 0.000 1.111 9 F CA -0.738 57.259 58.000 -0.004 0.000 1.359 9 F CB -0.687 38.339 39.000 0.044 0.000 1.097 9 F HN 0.152 nan 8.300 nan 0.000 0.577 10 D N 1.902 122.271 120.400 -0.052 0.000 2.803 10 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 10 D C -0.072 176.012 176.300 -0.361 0.000 1.182 10 D CA 0.624 54.477 54.000 -0.244 0.000 0.726 10 D CB -0.909 39.838 40.800 -0.089 0.000 0.987 10 D HN 0.271 nan 8.370 nan 0.000 0.412 11 I N 1.187 121.551 120.570 -0.343 0.000 2.325 11 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 11 I C 0.373 176.251 176.117 -0.398 0.000 1.019 11 I CA -0.331 60.828 61.300 -0.235 0.000 1.302 11 I CB 0.512 38.507 38.000 -0.010 0.000 1.401 11 I HN -0.023 nan 8.210 nan 0.000 0.485 12 Y N 4.319 124.601 120.300 -0.030 0.000 2.602 12 Y HA 0.782 5.332 4.550 0.000 0.000 0.342 12 Y C 0.156 176.215 175.900 0.265 0.000 1.029 12 Y CA -1.022 57.164 58.100 0.145 0.000 1.080 12 Y CB 1.758 40.362 38.460 0.239 0.000 1.284 12 Y HN 0.510 nan 8.280 nan 0.000 0.485 13 A N 1.761 124.920 122.820 0.565 0.000 2.365 13 A HA 0.815 5.135 4.320 -0.000 0.000 0.318 13 A C -1.600 176.359 177.584 0.625 0.000 1.091 13 A CA -0.726 51.633 52.037 0.538 0.000 0.763 13 A CB 1.160 20.432 19.000 0.453 0.000 1.248 13 A HN 0.759 nan 8.150 nan 0.000 0.442 14 I N 1.865 122.799 120.570 0.607 0.000 2.582 14 I HA 0.683 4.853 4.170 -0.000 0.000 0.292 14 I C -0.623 175.753 176.117 0.432 0.000 1.066 14 I CA -0.437 61.172 61.300 0.515 0.000 1.053 14 I CB 1.615 39.864 38.000 0.415 0.000 1.241 14 I HN 1.132 nan 8.210 nan 0.000 0.421 15 C N 4.492 123.914 119.300 0.203 0.000 3.320 15 C HA 0.990 5.450 4.460 -0.000 0.000 0.335 15 C C -0.949 173.951 174.990 -0.150 0.000 1.430 15 C CA -0.409 58.614 59.018 0.008 0.000 1.271 15 C CB 1.006 28.517 27.740 -0.381 0.000 1.609 15 C HN 1.052 nan 8.230 nan 0.000 0.457 16 A N 0.221 122.960 122.820 -0.136 0.000 2.381 16 A HA 0.837 5.157 4.320 -0.000 0.000 0.299 16 A C -0.887 176.673 177.584 -0.039 0.000 1.049 16 A CA -0.296 51.689 52.037 -0.086 0.000 0.715 16 A CB 0.873 19.978 19.000 0.176 0.000 1.222 16 A HN 1.403 nan 8.150 nan 0.000 0.428 17 C N 1.917 121.130 119.300 -0.144 0.000 2.547 17 C HA 0.728 5.188 4.460 -0.000 0.000 0.313 17 C C 0.703 175.880 174.990 0.310 0.000 1.191 17 C CA -0.985 58.112 59.018 0.132 0.000 1.474 17 C CB 0.150 27.942 27.740 0.088 0.000 2.081 17 C HN 1.118 nan 8.230 nan 0.000 0.476 18 C N 1.805 121.350 119.300 0.408 0.000 2.484 18 C HA 0.726 5.186 4.460 -0.000 0.000 0.409 18 C C -0.161 175.009 174.990 0.300 0.000 1.434 18 C CA -0.939 58.318 59.018 0.399 0.000 1.913 18 C CB 0.130 28.225 27.740 0.591 0.000 2.028 18 C HN 0.873 nan 8.230 nan 0.000 0.516 19 K N 0.758 121.246 120.400 0.146 0.000 2.174 19 K HA 0.556 4.876 4.320 -0.000 0.000 0.275 19 K C -0.703 175.944 176.600 0.079 0.000 1.015 19 K CA -0.320 55.938 56.287 -0.047 0.000 0.933 19 K CB 1.313 33.699 32.500 -0.191 0.000 1.025 19 K HN 0.524 nan 8.250 nan 0.000 0.463 20 V N 2.335 122.287 119.914 0.064 0.000 2.649 20 V HA 0.002 4.122 4.120 -0.000 0.000 0.292 20 V C 0.619 176.762 176.094 0.082 0.000 1.055 20 V CA -0.298 62.084 62.300 0.137 0.000 1.023 20 V CB 1.119 33.039 31.823 0.161 0.000 0.992 20 V HN 0.772 nan 8.190 nan 0.000 0.480 21 E N 3.168 123.433 120.200 0.109 0.000 1.774 21 E HA 0.059 4.409 4.350 -0.000 0.000 0.265 21 E C 0.095 176.726 176.600 0.052 0.000 1.207 21 E CA -0.209 56.231 56.400 0.066 0.000 1.054 21 E CB 0.002 29.746 29.700 0.074 0.000 1.074 21 E HN 0.777 nan 8.360 nan 0.000 0.433 22 S N 3.489 119.202 115.700 0.023 0.000 2.891 22 S HA 0.202 4.672 4.470 -0.000 0.000 0.186 22 S C 0.729 175.328 174.600 -0.002 0.000 1.401 22 S CA -0.827 57.376 58.200 0.006 0.000 1.035 22 S CB 0.960 64.150 63.200 -0.017 0.000 1.293 22 S HN 0.399 nan 8.310 nan 0.000 0.493 23 K N 2.261 122.664 120.400 0.006 0.000 2.107 23 K HA -0.191 4.129 4.320 -0.000 0.000 0.211 23 K C 0.868 177.463 176.600 -0.007 0.000 1.049 23 K CA 1.559 57.847 56.287 0.001 0.000 0.927 23 K CB -0.477 32.027 32.500 0.007 0.000 0.714 23 K HN 0.829 nan 8.250 nan 0.000 0.452 24 N N 2.382 121.076 118.700 -0.009 0.000 2.423 24 N HA -0.107 4.633 4.740 -0.000 0.000 0.275 24 N C -0.822 174.671 175.510 -0.027 0.000 1.283 24 N CA 0.698 53.739 53.050 -0.015 0.000 0.932 24 N CB 0.477 38.956 38.487 -0.013 0.000 1.185 24 N HN 0.205 nan 8.380 nan 0.000 0.483 25 E N 0.286 120.468 120.200 -0.029 0.000 2.513 25 E HA -0.178 4.172 4.350 -0.000 0.000 0.257 25 E C 0.761 177.329 176.600 -0.054 0.000 1.098 25 E CA 0.668 57.042 56.400 -0.043 0.000 0.752 25 E CB -1.554 28.113 29.700 -0.055 0.000 1.324 25 E HN 0.878 nan 8.360 nan 0.000 0.403 26 G N -0.116 108.663 108.800 -0.034 0.000 2.848 26 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.208 26 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.208 26 G C 1.153 176.044 174.900 -0.014 0.000 1.152 26 G CA 1.117 46.201 45.100 -0.027 0.000 0.789 26 G HN 0.088 nan 8.290 nan 0.000 0.531 27 K N -0.194 120.194 120.400 -0.019 0.000 3.934 27 K HA 0.338 4.658 4.320 -0.000 0.000 0.239 27 K C 1.974 178.566 176.600 -0.012 0.000 1.230 27 K CA -0.317 55.971 56.287 0.001 0.000 1.588 27 K CB -0.458 32.045 32.500 0.005 0.000 2.333 27 K HN -0.208 nan 8.250 nan 0.000 0.482 28 K N 1.048 121.440 120.400 -0.014 0.000 2.552 28 K HA -0.235 4.085 4.320 -0.000 0.000 0.190 28 K C -0.080 176.504 176.600 -0.028 0.000 0.671 28 K CA 2.189 58.465 56.287 -0.018 0.000 0.868 28 K CB -1.229 31.255 32.500 -0.026 0.000 0.308 28 K HN 0.580 nan 8.250 nan 0.000 1.037 29 N N 1.818 120.485 118.700 -0.054 0.000 2.990 29 N HA 0.064 4.804 4.740 -0.000 0.000 0.288 29 N C -0.942 174.492 175.510 -0.127 0.000 1.624 29 N CA -0.063 52.946 53.050 -0.070 0.000 0.961 29 N CB 0.727 39.186 38.487 -0.046 0.000 1.259 29 N HN 0.376 nan 8.380 nan 0.000 0.489 30 E N -0.668 119.398 120.200 -0.224 0.000 2.195 30 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 30 E C -0.573 175.711 176.600 -0.528 0.000 0.923 30 E CA -0.815 55.375 56.400 -0.350 0.000 0.790 30 E CB 1.733 31.184 29.700 -0.415 0.000 1.155 30 E HN -0.200 nan 8.360 nan 0.000 0.402 31 V N 2.965 122.640 119.914 -0.399 0.000 2.607 31 V HA 0.288 4.408 4.120 -0.000 0.000 0.289 31 V C -0.552 175.292 176.094 -0.417 0.000 1.053 31 V CA -0.349 61.767 62.300 -0.306 0.000 0.996 31 V CB 0.109 31.860 31.823 -0.119 0.000 0.995 31 V HN 0.557 nan 8.190 nan 0.000 0.476 32 F N 3.038 122.995 119.950 0.012 0.000 2.507 32 F HA 0.705 5.232 4.527 0.000 0.000 0.327 32 F C 0.262 176.090 175.800 0.047 0.000 1.068 32 F CA -0.645 57.364 58.000 0.015 0.000 0.965 32 F CB 1.965 40.973 39.000 0.014 0.000 1.192 32 F HN 0.759 nan 8.300 nan 0.000 0.476 33 N N -1.435 117.442 118.700 0.295 0.000 3.227 33 N HA 0.201 4.941 4.740 -0.000 0.000 0.241 33 N C -0.599 175.065 175.510 0.257 0.000 1.480 33 N CA -0.852 52.333 53.050 0.225 0.000 0.886 33 N CB 0.361 38.956 38.487 0.181 0.000 1.406 33 N HN 0.214 nan 8.380 nan 0.000 0.514 34 N N -0.976 117.863 118.700 0.232 0.000 2.430 34 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 34 N C 0.145 175.844 175.510 0.314 0.000 1.032 34 N CA 0.932 54.129 53.050 0.245 0.000 0.893 34 N CB -0.300 38.290 38.487 0.173 0.000 0.957 34 N HN 0.522 nan 8.380 nan 0.000 0.442 35 Y N 1.487 121.881 120.300 0.157 0.000 2.529 35 Y HA 0.084 4.634 4.550 -0.000 0.000 0.290 35 Y C 1.790 177.774 175.900 0.139 0.000 1.177 35 Y CA 0.388 58.581 58.100 0.155 0.000 1.305 35 Y CB -0.149 38.377 38.460 0.110 0.000 1.047 35 Y HN -0.071 nan 8.280 nan 0.000 0.522 36 T N -0.071 114.525 114.554 0.070 0.000 2.904 36 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 36 T C -0.003 174.494 174.700 -0.339 0.000 1.059 36 T CA 0.885 62.887 62.100 -0.164 0.000 1.137 36 T CB -0.337 68.406 68.868 -0.209 0.000 0.879 36 T HN 0.050 nan 8.240 nan 0.000 0.467 37 F N 2.487 122.499 119.950 0.104 0.000 2.334 37 F HA 0.397 4.924 4.527 0.000 0.000 0.365 37 F C 1.257 177.228 175.800 0.286 0.000 1.124 37 F CA -0.890 57.231 58.000 0.202 0.000 1.166 37 F CB 0.455 39.617 39.000 0.270 0.000 1.355 37 F HN 0.029 nan 8.300 nan 0.000 0.532 38 R N 0.324 120.999 120.500 0.293 0.000 2.504 38 R HA 0.277 4.616 4.340 -0.000 0.000 0.341 38 R C 0.478 177.005 176.300 0.379 0.000 0.905 38 R CA -0.312 55.980 56.100 0.319 0.000 1.133 38 R CB 0.035 30.333 30.300 -0.002 0.000 1.704 38 R HN 0.563 nan 8.270 nan 0.000 0.503 39 G N 1.544 110.543 108.800 0.331 0.000 2.372 39 G HA2 0.304 4.264 3.960 -0.000 0.000 0.286 39 G HA3 0.304 4.264 3.960 -0.000 0.000 0.286 39 G C 0.383 175.390 174.900 0.177 0.000 1.153 39 G CA -0.478 44.768 45.100 0.244 0.000 0.985 39 G HN 0.087 nan 8.290 nan 0.000 0.429 40 L N 2.293 123.540 121.223 0.040 0.000 2.200 40 L HA 0.338 4.678 4.340 -0.000 0.000 0.200 40 L C 1.521 178.296 176.870 -0.159 0.000 1.072 40 L CA 1.026 55.883 54.840 0.029 0.000 0.787 40 L CB 0.039 42.168 42.059 0.117 0.000 0.957 40 L HN 0.638 nan 8.230 nan 0.000 0.459 41 G N -1.132 107.531 108.800 -0.229 0.000 2.649 41 G HA2 0.365 4.325 3.960 -0.000 0.000 0.290 41 G HA3 0.365 4.325 3.960 -0.000 0.000 0.290 41 G C -2.048 172.692 174.900 -0.266 0.000 1.426 41 G CA -0.394 44.531 45.100 -0.292 0.000 0.794 41 G HN 0.003 nan 8.290 nan 0.000 0.483 42 N N -0.443 118.116 118.700 -0.236 0.000 2.454 42 N HA 0.372 5.112 4.740 -0.000 0.000 0.291 42 N C -0.467 174.964 175.510 -0.133 0.000 1.079 42 N CA -0.628 52.322 53.050 -0.168 0.000 0.893 42 N CB 1.133 39.543 38.487 -0.129 0.000 1.512 42 N HN 0.650 nan 8.380 nan 0.000 0.497 43 K N 2.944 123.285 120.400 -0.099 0.000 3.419 43 K HA -0.182 4.138 4.320 -0.000 0.000 0.272 43 K C 0.678 177.229 176.600 -0.082 0.000 0.973 43 K CA 0.776 57.019 56.287 -0.073 0.000 0.749 43 K CB -1.696 30.770 32.500 -0.058 0.000 1.403 43 K HN 1.063 nan 8.250 nan 0.000 0.456 44 G N -1.574 107.175 108.800 -0.085 0.000 2.196 44 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.268 44 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.268 44 G C 0.288 175.121 174.900 -0.112 0.000 0.975 44 G CA 0.695 45.746 45.100 -0.081 0.000 0.648 44 G HN 1.016 nan 8.290 nan 0.000 0.538 45 V N -3.829 115.993 119.914 -0.152 0.000 3.076 45 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 45 V C 0.758 176.666 176.094 -0.310 0.000 1.346 45 V CA -1.623 60.554 62.300 -0.204 0.000 1.056 45 V CB 1.368 33.084 31.823 -0.179 0.000 1.093 45 V HN 0.273 nan 8.190 nan 0.000 0.468 46 L N 0.943 121.909 121.223 -0.430 0.000 2.417 46 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 46 L C -1.619 174.817 176.870 -0.723 0.000 1.158 46 L CA -1.193 53.191 54.840 -0.760 0.000 0.819 46 L CB 1.323 42.756 42.059 -1.042 0.000 1.112 46 L HN 0.532 nan 8.230 nan 0.000 0.458 47 P HA -0.086 nan 4.420 nan 0.000 0.221 47 P C -0.932 176.091 177.300 -0.461 0.000 1.150 47 P CA 0.756 63.581 63.100 -0.459 0.000 0.800 47 P CB 0.135 31.691 31.700 -0.239 0.000 0.787 48 W N -1.889 119.076 121.300 -0.560 0.000 2.578 48 W HA 0.562 5.222 4.660 0.000 0.000 0.353 48 W C 0.960 177.334 176.519 -0.241 0.000 1.088 48 W CA -0.885 56.109 57.345 -0.586 0.000 1.235 48 W CB 0.304 29.286 29.460 -0.795 0.000 1.362 48 W HN -0.462 nan 8.180 nan 0.000 0.592 49 K N 1.129 121.588 120.400 0.097 0.000 1.984 49 K HA 0.043 4.363 4.320 -0.000 0.000 0.209 49 K C 0.063 176.719 176.600 0.092 0.000 1.046 49 K CA 1.331 57.652 56.287 0.058 0.000 0.934 49 K CB -0.367 32.180 32.500 0.078 0.000 0.717 49 K HN 0.490 nan 8.250 nan 0.000 0.438 50 C N 0.121 119.530 119.300 0.181 0.000 3.018 50 C HA 0.420 4.880 4.460 -0.000 0.000 0.413 50 C C -1.644 173.428 174.990 0.137 0.000 1.015 50 C CA -0.967 58.149 59.018 0.163 0.000 1.233 50 C CB -0.137 27.649 27.740 0.077 0.000 1.630 50 C HN 0.377 nan 8.230 nan 0.000 0.532 51 I N 6.865 127.514 120.570 0.131 0.000 2.442 51 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 51 I C 1.590 177.718 176.117 0.019 0.000 1.081 51 I CA 0.022 61.315 61.300 -0.011 0.000 1.197 51 I CB 1.280 39.139 38.000 -0.235 0.000 1.394 51 I HN 0.868 nan 8.210 nan 0.000 0.488 52 S N 4.580 120.292 115.700 0.021 0.000 2.392 52 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 52 S C 1.759 176.368 174.600 0.015 0.000 1.041 52 S CA 1.102 59.312 58.200 0.016 0.000 1.026 52 S CB -0.240 62.966 63.200 0.010 0.000 0.845 52 S HN 0.616 nan 8.310 nan 0.000 0.465 53 L N 2.251 123.479 121.223 0.008 0.000 2.141 53 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 53 L C 2.100 179.028 176.870 0.096 0.000 1.094 53 L CA 2.152 56.998 54.840 0.009 0.000 0.763 53 L CB -0.733 41.308 42.059 -0.030 0.000 0.908 53 L HN 0.382 nan 8.230 nan 0.000 0.437 54 D N -1.393 119.081 120.400 0.123 0.000 2.183 54 D HA -0.200 4.440 4.640 -0.000 0.000 0.203 54 D C 2.137 178.572 176.300 0.225 0.000 0.969 54 D CA 1.271 55.415 54.000 0.240 0.000 0.842 54 D CB 0.067 40.950 40.800 0.139 0.000 0.957 54 D HN 0.327 nan 8.370 nan 0.000 0.484 55 M N -0.178 119.499 119.600 0.129 0.000 2.099 55 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 55 M C 2.294 178.654 176.300 0.101 0.000 1.067 55 M CA 1.160 56.526 55.300 0.111 0.000 1.124 55 M CB -0.154 32.458 32.600 0.019 0.000 1.353 55 M HN -0.048 nan 8.290 nan 0.000 0.410 56 K N -0.288 120.135 120.400 0.039 0.000 2.063 56 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 56 K C 2.006 178.570 176.600 -0.060 0.000 1.048 56 K CA 1.637 57.911 56.287 -0.021 0.000 0.928 56 K CB -0.253 32.224 32.500 -0.039 0.000 0.713 56 K HN 0.266 nan 8.250 nan 0.000 0.442 57 Y N 0.400 120.588 120.300 -0.187 0.000 2.163 57 Y HA -0.230 4.319 4.550 -0.000 0.000 0.288 57 Y C 1.938 177.684 175.900 -0.256 0.000 1.136 57 Y CA 1.781 59.670 58.100 -0.351 0.000 1.147 57 Y CB -0.521 37.546 38.460 -0.656 0.000 0.987 57 Y HN 0.154 nan 8.280 nan 0.000 0.509 58 F N 1.003 120.855 119.950 -0.164 0.000 2.126 58 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 58 F C 2.638 178.251 175.800 -0.311 0.000 1.096 58 F CA 2.225 60.091 58.000 -0.223 0.000 1.255 58 F CB -0.573 38.389 39.000 -0.063 0.000 0.997 58 F HN -0.035 nan 8.300 nan 0.000 0.479 59 R N 0.200 120.526 120.500 -0.290 0.000 2.075 59 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 59 R C 2.387 178.443 176.300 -0.406 0.000 1.126 59 R CA 1.225 57.115 56.100 -0.349 0.000 0.963 59 R CB -0.627 29.595 30.300 -0.131 0.000 0.858 59 R HN 0.399 nan 8.270 nan 0.000 0.435 60 A N 0.143 122.726 122.820 -0.395 0.000 1.902 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 60 A C 2.231 179.534 177.584 -0.468 0.000 1.181 60 A CA 1.567 53.380 52.037 -0.373 0.000 0.623 60 A CB -0.514 18.262 19.000 -0.373 0.000 0.818 60 A HN 0.216 nan 8.150 nan 0.000 0.443 61 V N 0.543 120.013 119.914 -0.741 0.000 2.307 61 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 61 V C 2.943 178.533 176.094 -0.839 0.000 1.045 61 V CA 2.407 64.202 62.300 -0.842 0.000 1.024 61 V CB -1.423 29.688 31.823 -1.188 0.000 0.651 61 V HN 0.822 nan 8.190 nan 0.000 0.449 62 T N -1.823 112.131 114.554 -0.999 0.000 3.035 62 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 62 T C 1.584 176.095 174.700 -0.315 0.000 1.109 62 T CA 1.576 63.166 62.100 -0.851 0.000 1.119 62 T CB -0.407 67.883 68.868 -0.963 0.000 0.900 62 T HN 0.637 nan 8.240 nan 0.000 0.503 63 T N -2.546 111.851 114.554 -0.262 0.000 3.014 63 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 63 T C 0.421 175.088 174.700 -0.055 0.000 1.060 63 T CA -0.659 61.374 62.100 -0.113 0.000 1.040 63 T CB -0.658 68.142 68.868 -0.114 0.000 0.971 63 T HN 0.408 nan 8.240 nan 0.000 0.497 64 Y N 3.784 123.982 120.300 -0.170 0.000 2.526 64 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 64 Y C -0.187 175.621 175.900 -0.153 0.000 1.156 64 Y CA -0.806 57.200 58.100 -0.158 0.000 1.419 64 Y CB 0.586 38.941 38.460 -0.175 0.000 1.250 64 Y HN 0.262 nan 8.280 nan 0.000 0.540 65 V N 3.689 122.909 119.914 -1.156 0.000 3.007 65 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 65 V C -1.182 173.928 176.094 -1.638 0.000 1.120 65 V CA -1.169 60.232 62.300 -1.498 0.000 0.980 65 V CB 2.176 33.493 31.823 -0.844 0.000 1.033 65 V HN 0.827 nan 8.190 nan 0.000 0.429 66 N N 1.610 119.319 118.700 -1.652 0.000 2.696 66 N HA 0.324 5.064 4.740 -0.000 0.000 0.246 66 N C 0.692 175.994 175.510 -0.347 0.000 1.057 66 N CA -0.187 52.454 53.050 -0.682 0.000 0.867 66 N CB 1.483 39.843 38.487 -0.211 0.000 1.141 66 N HN 0.894 nan 8.380 nan 0.000 0.517 67 E N 0.192 120.225 120.200 -0.278 0.000 2.219 67 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 67 E C 1.178 177.790 176.600 0.021 0.000 0.998 67 E CA 1.249 57.590 56.400 -0.100 0.000 0.818 67 E CB 0.183 29.819 29.700 -0.106 0.000 0.741 67 E HN 0.629 nan 8.360 nan 0.000 0.477 68 S N 0.105 115.808 115.700 0.004 0.000 2.607 68 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 68 S C 1.330 175.977 174.600 0.078 0.000 0.969 68 S CA 0.336 58.560 58.200 0.041 0.000 0.927 68 S CB 0.149 63.364 63.200 0.025 0.000 0.772 68 S HN 0.133 nan 8.310 nan 0.000 0.533 69 K N -1.068 119.411 120.400 0.131 0.000 2.412 69 K HA 0.205 4.525 4.320 -0.000 0.000 0.202 69 K C 1.065 177.789 176.600 0.206 0.000 1.102 69 K CA -0.139 56.251 56.287 0.170 0.000 1.027 69 K CB -0.095 32.549 32.500 0.240 0.000 0.931 69 K HN 0.272 nan 8.250 nan 0.000 0.557 70 Y N 3.260 123.628 120.300 0.113 0.000 2.097 70 Y HA -0.238 4.311 4.550 -0.000 0.000 0.282 70 Y C 1.762 177.690 175.900 0.046 0.000 1.152 70 Y CA 1.762 59.915 58.100 0.088 0.000 1.136 70 Y CB -0.101 38.399 38.460 0.067 0.000 0.975 70 Y HN 0.043 nan 8.280 nan 0.000 0.498 71 E N 0.049 120.187 120.200 -0.104 0.000 2.147 71 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 71 E C 2.251 178.770 176.600 -0.135 0.000 1.005 71 E CA 1.549 57.842 56.400 -0.178 0.000 0.810 71 E CB -0.250 29.426 29.700 -0.039 0.000 0.736 71 E HN 0.449 nan 8.360 nan 0.000 0.460 72 K N 1.033 121.395 120.400 -0.062 0.000 2.057 72 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 72 K C 2.117 178.698 176.600 -0.032 0.000 1.049 72 K CA 0.999 57.279 56.287 -0.011 0.000 0.931 72 K CB -0.019 32.490 32.500 0.015 0.000 0.714 72 K HN 0.124 nan 8.250 nan 0.000 0.440 73 L N 0.774 121.921 121.223 -0.127 0.000 2.109 73 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 73 L C 2.736 179.437 176.870 -0.281 0.000 1.086 73 L CA 1.057 55.786 54.840 -0.185 0.000 0.760 73 L CB -0.441 41.516 42.059 -0.169 0.000 0.910 73 L HN 0.222 nan 8.230 nan 0.000 0.437 74 K N 0.037 120.133 120.400 -0.506 0.000 2.009 74 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 74 K C 2.373 178.874 176.600 -0.165 0.000 1.049 74 K CA 1.947 57.964 56.287 -0.450 0.000 0.929 74 K CB -0.399 31.731 32.500 -0.617 0.000 0.714 74 K HN 0.101 nan 8.250 nan 0.000 0.440 75 Y N 2.088 122.269 120.300 -0.199 0.000 2.069 75 Y HA -0.346 4.204 4.550 -0.000 0.000 0.278 75 Y C 2.298 178.144 175.900 -0.090 0.000 1.175 75 Y CA 2.443 60.475 58.100 -0.113 0.000 1.134 75 Y CB -0.429 37.975 38.460 -0.094 0.000 0.965 75 Y HN 0.067 nan 8.280 nan 0.000 0.498 76 K N 0.296 120.551 120.400 -0.240 0.000 2.020 76 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 76 K C 2.244 178.676 176.600 -0.280 0.000 1.050 76 K CA 2.236 58.340 56.287 -0.305 0.000 0.929 76 K CB -0.289 32.106 32.500 -0.175 0.000 0.714 76 K HN 0.375 nan 8.250 nan 0.000 0.443 77 R N -0.052 120.321 120.500 -0.213 0.000 2.073 77 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 77 R C 2.652 178.935 176.300 -0.029 0.000 1.134 77 R CA 1.749 57.769 56.100 -0.133 0.000 0.952 77 R CB -0.603 29.687 30.300 -0.017 0.000 0.850 77 R HN 0.317 nan 8.270 nan 0.000 0.433 78 C N 0.736 119.995 119.300 -0.067 0.000 2.422 78 C HA -0.083 4.377 4.460 -0.000 0.000 0.279 78 C C 2.550 177.477 174.990 -0.105 0.000 1.305 78 C CA 0.573 59.564 59.018 -0.044 0.000 1.757 78 C CB -0.598 27.121 27.740 -0.035 0.000 1.962 78 C HN 0.475 nan 8.230 nan 0.000 0.499 79 K N -0.355 119.898 120.400 -0.245 0.000 2.025 79 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 79 K C 2.077 178.595 176.600 -0.137 0.000 1.049 79 K CA 1.509 57.627 56.287 -0.283 0.000 0.933 79 K CB -0.437 31.720 32.500 -0.572 0.000 0.714 79 K HN 0.569 nan 8.250 nan 0.000 0.438 80 Y N 1.256 121.423 120.300 -0.222 0.000 2.224 80 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 80 Y C 1.433 177.283 175.900 -0.084 0.000 1.146 80 Y CA 1.484 59.484 58.100 -0.167 0.000 1.182 80 Y CB 0.005 38.321 38.460 -0.241 0.000 0.983 80 Y HN 0.018 nan 8.280 nan 0.000 0.524 81 L N 0.544 121.730 121.223 -0.062 0.000 2.599 81 L HA -0.002 4.338 4.340 -0.000 0.000 0.230 81 L C -0.072 176.736 176.870 -0.103 0.000 1.141 81 L CA 0.513 55.303 54.840 -0.083 0.000 0.877 81 L CB -0.701 41.416 42.059 0.096 0.000 1.009 81 L HN 0.240 nan 8.230 nan 0.000 0.447 82 N N 0.601 119.233 118.700 -0.114 0.000 2.699 82 N HA -0.148 4.591 4.740 -0.000 0.000 0.257 82 N C -0.515 174.967 175.510 -0.046 0.000 1.077 82 N CA 0.755 53.752 53.050 -0.087 0.000 0.702 82 N CB -0.552 37.877 38.487 -0.097 0.000 0.886 82 N HN 0.241 nan 8.380 nan 0.000 0.549 83 K N -0.064 120.315 120.400 -0.034 0.000 2.047 83 K HA 0.591 4.911 4.320 -0.000 0.000 0.244 83 K C 0.327 176.926 176.600 -0.002 0.000 1.048 83 K CA -0.597 55.685 56.287 -0.008 0.000 0.871 83 K CB 1.041 33.548 32.500 0.011 0.000 1.445 83 K HN -0.004 nan 8.250 nan 0.000 0.514 84 E N 0.307 120.517 120.200 0.017 0.000 2.428 84 E HA 0.392 4.742 4.350 -0.000 0.000 0.259 84 E C -0.404 176.224 176.600 0.047 0.000 0.930 84 E CA -0.665 55.756 56.400 0.035 0.000 0.823 84 E CB 0.681 30.402 29.700 0.035 0.000 1.403 84 E HN 0.434 nan 8.360 nan 0.000 0.415 97 K N 1.110 121.491 120.400 -0.032 0.000 2.382 97 K HA 0.141 4.461 4.320 -0.000 0.000 0.275 97 K C -0.371 176.183 176.600 -0.076 0.000 1.009 97 K CA -0.505 55.748 56.287 -0.056 0.000 0.970 97 K CB 0.380 32.848 32.500 -0.052 0.000 0.934 97 K HN 0.452 nan 8.250 nan 0.000 0.479 98 L N 3.924 125.073 121.223 -0.124 0.000 2.490 98 L HA -0.012 4.328 4.340 -0.000 0.000 0.274 98 L C -0.495 176.309 176.870 -0.109 0.000 1.201 98 L CA 1.196 55.937 54.840 -0.166 0.000 0.869 98 L CB 0.498 42.401 42.059 -0.261 0.000 1.123 98 L HN 0.692 nan 8.230 nan 0.000 0.484 99 Q N 3.221 122.999 119.800 -0.037 0.000 2.528 99 Q HA 0.491 4.831 4.340 -0.000 0.000 0.289 99 Q C -1.001 175.086 176.000 0.145 0.000 1.091 99 Q CA -1.123 54.699 55.803 0.031 0.000 0.797 99 Q CB 1.772 30.538 28.738 0.047 0.000 1.466 99 Q HN 0.623 nan 8.270 nan 0.000 0.436 100 N N -0.211 118.600 118.700 0.185 0.000 2.476 100 N HA 0.453 5.192 4.740 -0.000 0.000 0.276 100 N C -1.062 174.579 175.510 0.220 0.000 1.204 100 N CA -0.252 52.977 53.050 0.300 0.000 0.974 100 N CB 1.457 40.178 38.487 0.390 0.000 1.204 100 N HN 0.176 nan 8.380 nan 0.000 0.543 101 V N 1.012 121.038 119.914 0.188 0.000 2.513 101 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 101 V C -0.026 176.133 176.094 0.109 0.000 1.035 101 V CA -0.824 61.500 62.300 0.040 0.000 0.889 101 V CB 1.617 33.301 31.823 -0.233 0.000 0.988 101 V HN 0.466 nan 8.190 nan 0.000 0.440 102 V N 3.146 123.124 119.914 0.107 0.000 2.540 102 V HA 0.828 4.948 4.120 -0.000 0.000 0.302 102 V C -0.610 175.531 176.094 0.078 0.000 1.035 102 V CA -0.637 61.753 62.300 0.149 0.000 0.873 102 V CB 1.617 33.554 31.823 0.189 0.000 0.992 102 V HN 0.491 nan 8.190 nan 0.000 0.428 103 V N 6.647 126.583 119.914 0.037 0.000 2.495 103 V HA 0.735 4.855 4.120 -0.000 0.000 0.298 103 V C 0.102 176.186 176.094 -0.016 0.000 1.031 103 V CA -0.410 61.874 62.300 -0.026 0.000 0.871 103 V CB 1.518 33.268 31.823 -0.121 0.000 0.988 103 V HN 1.122 nan 8.190 nan 0.000 0.432 104 M N 2.705 122.314 119.600 0.016 0.000 2.531 104 M HA 0.814 5.294 4.480 -0.000 0.000 0.286 104 M C 0.020 176.345 176.300 0.042 0.000 1.232 104 M CA -0.537 54.782 55.300 0.031 0.000 0.877 104 M CB 2.110 34.790 32.600 0.132 0.000 1.726 104 M HN 0.626 nan 8.290 nan 0.000 0.463 105 G N 0.947 109.763 108.800 0.025 0.000 2.606 105 G HA2 0.249 4.209 3.960 -0.000 0.000 0.252 105 G HA3 0.249 4.209 3.960 -0.000 0.000 0.252 105 G C 0.369 175.341 174.900 0.120 0.000 1.206 105 G CA -0.489 44.642 45.100 0.052 0.000 0.861 105 G HN 1.026 nan 8.290 nan 0.000 0.561 106 R N -0.491 120.084 120.500 0.124 0.000 2.096 106 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 106 R C 2.353 178.782 176.300 0.216 0.000 1.127 106 R CA 2.008 58.228 56.100 0.200 0.000 0.968 106 R CB -0.532 29.866 30.300 0.163 0.000 0.861 106 R HN 0.551 nan 8.270 nan 0.000 0.440 107 T N 0.499 115.128 114.554 0.125 0.000 2.867 107 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 107 T C 1.528 176.272 174.700 0.074 0.000 1.057 107 T CA 1.339 63.489 62.100 0.084 0.000 1.136 107 T CB -0.363 68.529 68.868 0.041 0.000 0.874 107 T HN 0.457 nan 8.240 nan 0.000 0.466 108 N N -0.160 118.589 118.700 0.082 0.000 2.142 108 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 108 N C 1.932 177.503 175.510 0.102 0.000 1.023 108 N CA 1.030 54.111 53.050 0.052 0.000 0.852 108 N CB -0.106 38.402 38.487 0.034 0.000 0.998 108 N HN 0.539 nan 8.380 nan 0.000 0.424 109 W N 2.180 123.496 121.300 0.026 0.000 2.355 109 W HA -0.135 4.525 4.660 -0.000 0.000 0.309 109 W C 1.224 177.781 176.519 0.063 0.000 1.206 109 W CA 1.186 58.570 57.345 0.066 0.000 1.284 109 W CB -0.147 29.389 29.460 0.127 0.000 1.145 109 W HN 0.168 nan 8.180 nan 0.000 0.502 110 E N 0.224 120.481 120.200 0.096 0.000 2.268 110 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 110 E C 2.155 178.686 176.600 -0.115 0.000 0.995 110 E CA 1.461 57.842 56.400 -0.032 0.000 0.836 110 E CB -0.263 29.483 29.700 0.076 0.000 0.763 110 E HN 0.201 nan 8.360 nan 0.000 0.491 111 S N 0.452 116.093 115.700 -0.099 0.000 2.607 111 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 111 S C 0.869 175.379 174.600 -0.149 0.000 0.969 111 S CA -0.033 58.100 58.200 -0.112 0.000 0.927 111 S CB -0.312 62.826 63.200 -0.102 0.000 0.772 111 S HN 0.058 nan 8.310 nan 0.000 0.533 112 I N 2.485 122.922 120.570 -0.221 0.000 2.428 112 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 112 I C -2.533 173.476 176.117 -0.180 0.000 1.019 112 I CA -2.760 58.409 61.300 -0.218 0.000 1.351 112 I CB 0.988 38.779 38.000 -0.347 0.000 1.412 112 I HN -0.072 nan 8.210 nan 0.000 0.513 113 P HA 0.031 nan 4.420 nan 0.000 0.271 113 P C 0.315 177.542 177.300 -0.121 0.000 1.226 113 P CA -0.251 62.822 63.100 -0.045 0.000 0.765 113 P CB 0.723 32.475 31.700 0.087 0.000 0.835 114 K N 6.397 126.705 120.400 -0.153 0.000 2.097 114 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 114 K C 1.463 177.954 176.600 -0.182 0.000 1.052 114 K CA 2.319 58.515 56.287 -0.151 0.000 0.932 114 K CB -0.529 31.903 32.500 -0.113 0.000 0.716 114 K HN 0.450 nan 8.250 nan 0.000 0.455 115 K N -1.198 119.020 120.400 -0.303 0.000 2.442 115 K HA -0.135 4.185 4.320 -0.000 0.000 0.199 115 K C 0.551 176.841 176.600 -0.516 0.000 1.044 115 K CA 1.251 57.267 56.287 -0.453 0.000 0.941 115 K CB -0.206 31.900 32.500 -0.656 0.000 0.759 115 K HN 0.148 nan 8.250 nan 0.000 0.472 116 F N 1.542 121.448 119.950 -0.073 0.000 2.698 116 F HA 0.356 4.882 4.527 -0.000 0.000 0.304 116 F C -0.244 175.503 175.800 -0.089 0.000 1.108 116 F CA -0.609 57.352 58.000 -0.065 0.000 1.263 116 F CB 0.581 39.540 39.000 -0.069 0.000 1.013 116 F HN -0.203 nan 8.300 nan 0.000 0.532 117 K N 2.514 122.921 120.400 0.010 0.000 2.292 117 K HA 0.406 4.726 4.320 -0.000 0.000 0.257 117 K C -2.624 174.059 176.600 0.138 0.000 0.940 117 K CA -1.718 54.544 56.287 -0.042 0.000 0.811 117 K CB 2.046 34.328 32.500 -0.364 0.000 1.120 117 K HN -0.146 nan 8.250 nan 0.000 0.428 118 P HA 0.198 nan 4.420 nan 0.000 0.278 118 P C -0.303 177.130 177.300 0.222 0.000 1.258 118 P CA -0.649 62.665 63.100 0.357 0.000 0.811 118 P CB 0.804 32.739 31.700 0.391 0.000 1.063 119 L N 1.121 122.483 121.223 0.231 0.000 2.628 119 L HA -0.014 4.326 4.340 -0.000 0.000 0.274 119 L C 1.381 178.333 176.870 0.137 0.000 1.209 119 L CA 0.180 55.125 54.840 0.174 0.000 0.930 119 L CB -0.478 41.692 42.059 0.185 0.000 1.183 119 L HN 0.532 nan 8.230 nan 0.000 0.492 120 S N 2.436 118.205 115.700 0.115 0.000 2.558 120 S HA -0.018 4.452 4.470 -0.000 0.000 0.288 120 S C 0.745 175.378 174.600 0.054 0.000 1.318 120 S CA -0.097 58.153 58.200 0.084 0.000 1.056 120 S CB 0.244 63.491 63.200 0.078 0.000 0.853 120 S HN 0.826 nan 8.310 nan 0.000 0.505 121 N N 0.162 118.888 118.700 0.045 0.000 2.708 121 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 121 N C -0.494 175.037 175.510 0.034 0.000 1.123 121 N CA 1.389 54.455 53.050 0.026 0.000 0.739 121 N CB -1.025 37.463 38.487 0.001 0.000 1.113 121 N HN 0.739 nan 8.380 nan 0.000 0.561 122 R N -0.303 120.235 120.500 0.063 0.000 2.771 122 R HA 0.548 4.888 4.340 -0.000 0.000 0.274 122 R C -0.644 175.720 176.300 0.107 0.000 0.987 122 R CA -0.821 55.328 56.100 0.083 0.000 0.908 122 R CB 1.576 31.925 30.300 0.082 0.000 1.213 122 R HN 0.051 nan 8.270 nan 0.000 0.468 123 I N 2.669 123.307 120.570 0.114 0.000 2.294 123 I HA 0.090 4.260 4.170 -0.000 0.000 0.295 123 I C -0.102 176.096 176.117 0.135 0.000 1.098 123 I CA -0.011 61.371 61.300 0.138 0.000 1.277 123 I CB 0.226 38.293 38.000 0.111 0.000 1.434 123 I HN 0.319 nan 8.210 nan 0.000 0.498 124 N N 6.139 124.930 118.700 0.153 0.000 2.470 124 N HA 0.262 5.002 4.740 -0.000 0.000 0.268 124 N C -0.794 174.762 175.510 0.077 0.000 1.136 124 N CA -0.153 52.976 53.050 0.131 0.000 0.961 124 N CB 2.097 40.687 38.487 0.172 0.000 1.067 124 N HN 0.223 nan 8.380 nan 0.000 0.468 125 V N 4.271 124.196 119.914 0.019 0.000 2.540 125 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 125 V C 0.034 176.060 176.094 -0.114 0.000 1.035 125 V CA -0.662 61.610 62.300 -0.048 0.000 0.873 125 V CB 1.889 33.663 31.823 -0.081 0.000 0.992 125 V HN 0.494 nan 8.190 nan 0.000 0.428 126 I N 5.062 125.500 120.570 -0.221 0.000 2.465 126 I HA 0.457 4.626 4.170 -0.000 0.000 0.291 126 I C -0.736 175.288 176.117 -0.154 0.000 1.014 126 I CA -0.580 60.578 61.300 -0.238 0.000 1.093 126 I CB 2.080 39.755 38.000 -0.542 0.000 1.267 126 I HN 0.340 nan 8.210 nan 0.000 0.431 127 L N 5.283 126.473 121.223 -0.056 0.000 2.265 127 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 127 L C 0.065 176.935 176.870 0.001 0.000 1.058 127 L CA 0.153 54.986 54.840 -0.012 0.000 0.809 127 L CB 1.353 43.440 42.059 0.046 0.000 1.179 127 L HN 0.634 nan 8.230 nan 0.000 0.429 128 S N 2.508 118.207 115.700 -0.002 0.000 2.552 128 S HA 0.504 4.974 4.470 -0.000 0.000 0.272 128 S C -0.036 174.579 174.600 0.025 0.000 1.150 128 S CA -0.688 57.530 58.200 0.030 0.000 0.849 128 S CB 1.582 64.822 63.200 0.066 0.000 1.113 128 S HN 0.692 nan 8.310 nan 0.000 0.458 129 R N 0.420 120.940 120.500 0.034 0.000 2.167 129 R HA 0.111 4.451 4.340 -0.000 0.000 0.195 129 R C 2.100 178.421 176.300 0.034 0.000 1.027 129 R CA 1.040 57.155 56.100 0.025 0.000 1.114 129 R CB -0.784 29.528 30.300 0.019 0.000 1.075 129 R HN 0.792 nan 8.270 nan 0.000 0.538 130 T N -0.315 114.263 114.554 0.041 0.000 2.962 130 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 130 T C 0.881 175.611 174.700 0.050 0.000 1.088 130 T CA 0.769 62.893 62.100 0.039 0.000 1.127 130 T CB -0.087 68.802 68.868 0.035 0.000 0.883 130 T HN -0.066 nan 8.240 nan 0.000 0.493 131 L N 0.271 121.546 121.223 0.087 0.000 2.333 131 L HA 0.656 4.996 4.340 -0.000 0.000 0.269 131 L C -0.086 176.880 176.870 0.160 0.000 1.010 131 L CA -1.226 53.696 54.840 0.136 0.000 0.818 131 L CB 2.251 44.448 42.059 0.230 0.000 1.306 131 L HN -0.032 nan 8.230 nan 0.000 0.430 132 K N 0.355 120.856 120.400 0.168 0.000 2.395 132 K HA 0.294 4.614 4.320 -0.000 0.000 0.245 132 K C 0.358 177.064 176.600 0.176 0.000 1.017 132 K CA -0.921 55.436 56.287 0.117 0.000 0.852 132 K CB 2.576 35.111 32.500 0.059 0.000 1.311 132 K HN 0.512 nan 8.250 nan 0.000 0.452 133 K N 0.467 120.906 120.400 0.064 0.000 2.097 133 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 133 K C 0.850 177.530 176.600 0.134 0.000 1.052 133 K CA 2.268 58.582 56.287 0.045 0.000 0.932 133 K CB -0.137 32.347 32.500 -0.025 0.000 0.716 133 K HN 0.426 nan 8.250 nan 0.000 0.455 134 E N 1.059 121.313 120.200 0.090 0.000 2.396 134 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 134 E C 1.013 177.654 176.600 0.070 0.000 1.023 134 E CA 1.287 57.727 56.400 0.066 0.000 0.857 134 E CB -0.067 29.653 29.700 0.034 0.000 0.775 134 E HN 0.437 nan 8.360 nan 0.000 0.525 135 D N -0.769 119.699 120.400 0.113 0.000 2.340 135 D HA 0.034 4.674 4.640 -0.000 0.000 0.220 135 D C -0.433 175.742 176.300 -0.209 0.000 1.039 135 D CA 0.357 54.327 54.000 -0.050 0.000 0.866 135 D CB 0.245 40.976 40.800 -0.116 0.000 0.913 135 D HN 0.102 nan 8.370 nan 0.000 0.523 136 F N -0.066 119.866 119.950 -0.030 0.000 2.546 136 F HA 0.190 4.717 4.527 -0.000 0.000 0.320 136 F C 1.210 177.004 175.800 -0.010 0.000 1.076 136 F CA -1.081 56.907 58.000 -0.021 0.000 0.928 136 F CB 2.035 40.975 39.000 -0.100 0.000 1.189 136 F HN -0.363 nan 8.300 nan 0.000 0.465 137 D N 0.172 120.689 120.400 0.195 0.000 2.380 137 D HA 0.045 4.685 4.640 -0.000 0.000 0.212 137 D C 0.173 176.547 176.300 0.123 0.000 1.021 137 D CA 0.609 54.680 54.000 0.118 0.000 0.884 137 D CB 0.368 41.218 40.800 0.084 0.000 1.001 137 D HN 0.490 nan 8.370 nan 0.000 0.506 138 E N 0.587 120.905 120.200 0.196 0.000 2.392 138 E HA 0.136 4.486 4.350 -0.000 0.000 0.256 138 E C -0.218 176.411 176.600 0.049 0.000 1.145 138 E CA -0.132 56.370 56.400 0.169 0.000 0.929 138 E CB 0.380 30.283 29.700 0.337 0.000 0.998 138 E HN -0.026 nan 8.360 nan 0.000 0.442 139 D N 1.547 121.964 120.400 0.028 0.000 2.508 139 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 139 D C -1.198 175.030 176.300 -0.119 0.000 1.171 139 D CA -0.232 53.731 54.000 -0.063 0.000 1.006 139 D CB -0.503 40.279 40.800 -0.029 0.000 1.073 139 D HN 0.251 nan 8.370 nan 0.000 0.513 140 V N 0.722 120.489 119.914 -0.245 0.000 3.114 140 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 140 V C -1.127 174.705 176.094 -0.437 0.000 1.168 140 V CA -1.128 60.980 62.300 -0.321 0.000 1.015 140 V CB 1.211 32.754 31.823 -0.466 0.000 1.050 140 V HN 0.113 nan 8.190 nan 0.000 0.433 141 Y N 2.176 122.308 120.300 -0.279 0.000 2.323 141 Y HA 0.738 5.288 4.550 -0.000 0.000 0.331 141 Y C 0.213 175.903 175.900 -0.350 0.000 1.092 141 Y CA -0.854 57.094 58.100 -0.253 0.000 1.150 141 Y CB 1.699 40.050 38.460 -0.181 0.000 1.200 141 Y HN 0.454 nan 8.280 nan 0.000 0.472 142 I N 5.817 126.284 120.570 -0.172 0.000 2.389 142 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 142 I C -0.240 175.809 176.117 -0.113 0.000 0.999 142 I CA -0.940 60.210 61.300 -0.251 0.000 1.129 142 I CB 0.914 38.725 38.000 -0.316 0.000 1.288 142 I HN 0.551 nan 8.210 nan 0.000 0.444 143 I N 3.195 123.706 120.570 -0.100 0.000 2.689 143 I HA 0.557 4.727 4.170 -0.000 0.000 0.299 143 I C 0.260 176.351 176.117 -0.043 0.000 1.059 143 I CA -0.762 60.502 61.300 -0.059 0.000 1.055 143 I CB 2.254 40.219 38.000 -0.057 0.000 1.243 143 I HN 0.609 nan 8.210 nan 0.000 0.425 144 N N 2.795 121.477 118.700 -0.030 0.000 2.184 144 N HA 0.273 5.013 4.740 -0.000 0.000 0.206 144 N C -0.546 174.953 175.510 -0.019 0.000 1.151 144 N CA -0.692 52.347 53.050 -0.018 0.000 0.878 144 N CB 0.597 39.077 38.487 -0.012 0.000 1.014 144 N HN 0.603 nan 8.380 nan 0.000 0.512 145 K N -0.254 120.130 120.400 -0.027 0.000 2.512 145 K HA 0.287 4.607 4.320 -0.000 0.000 0.263 145 K C 0.195 176.765 176.600 -0.050 0.000 0.966 145 K CA -0.830 55.434 56.287 -0.039 0.000 0.851 145 K CB 2.626 35.101 32.500 -0.041 0.000 1.395 145 K HN -0.275 nan 8.250 nan 0.000 0.440 146 V N 1.408 121.269 119.914 -0.088 0.000 2.667 146 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 146 V C 1.428 177.456 176.094 -0.109 0.000 1.065 146 V CA 1.749 63.965 62.300 -0.140 0.000 1.083 146 V CB -0.582 31.047 31.823 -0.324 0.000 0.692 146 V HN 0.707 nan 8.190 nan 0.000 0.468 147 E N 0.102 120.249 120.200 -0.088 0.000 2.106 147 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 147 E C 1.941 178.496 176.600 -0.075 0.000 0.984 147 E CA 1.259 57.616 56.400 -0.071 0.000 0.806 147 E CB -0.265 29.404 29.700 -0.052 0.000 0.750 147 E HN 0.534 nan 8.360 nan 0.000 0.458 148 D N 0.165 120.524 120.400 -0.069 0.000 2.218 148 D HA -0.141 4.498 4.640 -0.000 0.000 0.204 148 D C 1.882 178.114 176.300 -0.114 0.000 0.976 148 D CA 0.530 54.483 54.000 -0.078 0.000 0.853 148 D CB -0.072 40.691 40.800 -0.062 0.000 0.939 148 D HN 0.112 nan 8.370 nan 0.000 0.481 149 L N 0.932 122.094 121.223 -0.102 0.000 2.027 149 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 149 L C 2.008 178.739 176.870 -0.233 0.000 1.074 149 L CA 1.342 56.101 54.840 -0.135 0.000 0.745 149 L CB -0.468 41.582 42.059 -0.015 0.000 0.898 149 L HN -0.099 nan 8.230 nan 0.000 0.433 150 I N -0.776 119.663 120.570 -0.217 0.000 2.208 150 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 150 I C 2.601 178.495 176.117 -0.372 0.000 1.097 150 I CA 1.329 62.410 61.300 -0.365 0.000 1.363 150 I CB -1.596 36.295 38.000 -0.181 0.000 1.051 150 I HN 0.134 nan 8.210 nan 0.000 0.413 151 V N 0.932 120.723 119.914 -0.205 0.000 2.255 151 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 151 V C 2.589 178.577 176.094 -0.177 0.000 1.051 151 V CA 1.657 63.870 62.300 -0.145 0.000 1.018 151 V CB -0.810 30.958 31.823 -0.091 0.000 0.641 151 V HN 0.324 nan 8.190 nan 0.000 0.445 152 L N -0.275 120.818 121.223 -0.217 0.000 2.046 152 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 152 L C 2.196 178.888 176.870 -0.298 0.000 1.077 152 L CA 1.823 56.504 54.840 -0.264 0.000 0.747 152 L CB -0.681 41.170 42.059 -0.346 0.000 0.896 152 L HN 0.213 nan 8.230 nan 0.000 0.432 153 L N -0.736 120.254 121.223 -0.389 0.000 2.083 153 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 153 L C 2.413 179.215 176.870 -0.113 0.000 1.083 153 L CA 1.216 55.817 54.840 -0.399 0.000 0.752 153 L CB -1.304 40.377 42.059 -0.631 0.000 0.899 153 L HN 0.491 nan 8.230 nan 0.000 0.433 154 G N -0.362 108.327 108.800 -0.185 0.000 2.534 154 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 154 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 154 G C 1.697 176.658 174.900 0.102 0.000 1.128 154 G CA 0.325 45.474 45.100 0.082 0.000 0.784 154 G HN 0.338 nan 8.290 nan 0.000 0.542 155 K N -0.786 119.631 120.400 0.028 0.000 2.276 155 K HA 0.300 4.620 4.320 -0.000 0.000 0.198 155 K C 0.754 177.399 176.600 0.074 0.000 1.052 155 K CA -0.184 56.128 56.287 0.042 0.000 0.984 155 K CB 0.179 32.677 32.500 -0.003 0.000 0.836 155 K HN 0.190 nan 8.250 nan 0.000 0.490 156 L N 1.700 122.962 121.223 0.065 0.000 2.456 156 L HA 0.144 4.484 4.340 -0.000 0.000 0.257 156 L C 0.023 177.070 176.870 0.294 0.000 1.162 156 L CA -0.658 54.255 54.840 0.121 0.000 0.808 156 L CB 0.409 42.462 42.059 -0.010 0.000 1.136 156 L HN 0.087 nan 8.230 nan 0.000 0.466 157 N N 1.337 120.179 118.700 0.235 0.000 2.501 157 N HA 0.360 5.100 4.740 -0.000 0.000 0.245 157 N C -1.293 174.302 175.510 0.141 0.000 0.974 157 N CA -0.177 52.991 53.050 0.196 0.000 0.941 157 N CB 1.245 39.773 38.487 0.068 0.000 1.122 157 N HN 0.421 nan 8.380 nan 0.000 0.507 158 Y N 0.545 120.837 120.300 -0.012 0.000 2.655 158 Y HA 0.368 4.918 4.550 -0.000 0.000 0.336 158 Y C -0.089 175.860 175.900 0.081 0.000 1.154 158 Y CA -1.110 56.982 58.100 -0.014 0.000 1.055 158 Y CB 0.423 38.902 38.460 0.032 0.000 1.295 158 Y HN 0.240 nan 8.280 nan 0.000 0.465 159 Y N 1.513 121.772 120.300 -0.068 0.000 2.226 159 Y HA 0.472 5.022 4.550 -0.000 0.000 0.275 159 Y C -0.049 175.841 175.900 -0.017 0.000 1.087 159 Y CA 0.799 58.855 58.100 -0.074 0.000 1.086 159 Y CB 0.227 38.669 38.460 -0.030 0.000 1.026 159 Y HN 0.603 nan 8.280 nan 0.000 0.484 160 K N -0.833 119.637 120.400 0.117 0.000 2.395 160 K HA 0.441 4.761 4.320 -0.000 0.000 0.247 160 K C -1.787 174.899 176.600 0.143 0.000 0.973 160 K CA -0.997 55.305 56.287 0.025 0.000 0.828 160 K CB 2.393 34.785 32.500 -0.181 0.000 1.272 160 K HN 0.192 nan 8.250 nan 0.000 0.439 161 C N 2.525 121.808 119.300 -0.030 0.000 2.319 161 C HA 0.644 5.104 4.460 -0.000 0.000 0.323 161 C C -1.320 173.510 174.990 -0.268 0.000 1.277 161 C CA -0.683 58.271 59.018 -0.106 0.000 1.517 161 C CB -1.082 26.599 27.740 -0.098 0.000 2.206 161 C HN 0.627 nan 8.230 nan 0.000 0.486 162 F N 6.618 126.646 119.950 0.131 0.000 2.458 162 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 162 F C 0.454 176.281 175.800 0.046 0.000 1.114 162 F CA -1.027 57.060 58.000 0.145 0.000 0.987 162 F CB 1.150 40.223 39.000 0.121 0.000 1.130 162 F HN 0.317 nan 8.300 nan 0.000 0.458 163 I N 5.705 126.386 120.570 0.186 0.000 2.260 163 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 163 I C 1.085 177.270 176.117 0.113 0.000 1.143 163 I CA 0.184 61.454 61.300 -0.050 0.000 1.271 163 I CB 0.229 38.062 38.000 -0.278 0.000 1.461 163 I HN 0.750 nan 8.210 nan 0.000 0.530 164 L N 4.986 126.275 121.223 0.110 0.000 2.265 164 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 164 L C 1.276 178.110 176.870 -0.060 0.000 1.117 164 L CA 0.709 55.655 54.840 0.177 0.000 0.782 164 L CB -0.527 41.661 42.059 0.215 0.000 0.914 164 L HN 0.865 nan 8.230 nan 0.000 0.441 165 G N -1.176 107.374 108.800 -0.416 0.000 2.373 165 G HA2 0.326 4.286 3.960 -0.000 0.000 0.634 165 G HA3 0.326 4.286 3.960 -0.000 0.000 0.634 165 G C -0.375 174.208 174.900 -0.527 0.000 1.267 165 G CA -0.476 44.020 45.100 -1.007 0.000 1.008 165 G HN 0.604 nan 8.290 nan 0.000 0.497 166 G N -2.219 106.286 108.800 -0.491 0.000 2.435 166 G HA2 0.561 4.521 3.960 -0.000 0.000 0.603 166 G HA3 0.561 4.521 3.960 -0.000 0.000 0.603 166 G C 0.908 175.784 174.900 -0.039 0.000 1.496 166 G CA 0.913 45.934 45.100 -0.131 0.000 0.896 166 G HN 2.320 nan 8.290 nan 0.000 0.657 167 S N 0.172 115.950 115.700 0.130 0.000 2.359 167 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 167 S C 2.387 177.066 174.600 0.132 0.000 1.035 167 S CA 2.466 60.791 58.200 0.208 0.000 1.018 167 S CB -0.455 62.840 63.200 0.159 0.000 0.876 167 S HN 1.388 nan 8.310 nan 0.000 0.448 168 V N 1.896 121.858 119.914 0.081 0.000 2.255 168 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 168 V C 2.737 178.882 176.094 0.085 0.000 1.051 168 V CA 1.880 64.223 62.300 0.071 0.000 1.018 168 V CB -1.000 30.856 31.823 0.055 0.000 0.641 168 V HN 0.488 nan 8.190 nan 0.000 0.445 169 V N -1.171 118.775 119.914 0.053 0.000 2.332 169 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 169 V C 2.237 178.447 176.094 0.195 0.000 1.055 169 V CA 2.126 64.488 62.300 0.103 0.000 1.038 169 V CB -0.837 30.956 31.823 -0.050 0.000 0.651 169 V HN 0.496 nan 8.190 nan 0.000 0.450 170 Y N 0.483 120.834 120.300 0.086 0.000 2.114 170 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 170 Y C 2.715 178.610 175.900 -0.009 0.000 1.143 170 Y CA 1.853 59.955 58.100 0.004 0.000 1.135 170 Y CB -1.040 37.289 38.460 -0.217 0.000 0.980 170 Y HN 0.281 nan 8.280 nan 0.000 0.499 171 Q N 1.290 121.167 119.800 0.128 0.000 2.045 171 Q HA -0.270 4.069 4.340 -0.000 0.000 0.206 171 Q C 2.011 178.063 176.000 0.088 0.000 0.991 171 Q CA 2.563 58.400 55.803 0.058 0.000 0.851 171 Q CB -0.595 28.172 28.738 0.049 0.000 0.911 171 Q HN 0.693 nan 8.270 nan 0.000 0.418 172 E N -1.539 118.723 120.200 0.103 0.000 2.204 172 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 172 E C 1.703 178.297 176.600 -0.011 0.000 0.989 172 E CA 0.885 57.302 56.400 0.028 0.000 0.824 172 E CB -0.476 29.211 29.700 -0.022 0.000 0.756 172 E HN 0.450 nan 8.360 nan 0.000 0.477 173 F N 1.114 121.096 119.950 0.053 0.000 2.293 173 F HA 0.105 4.632 4.527 0.000 0.000 0.297 173 F C 2.143 177.998 175.800 0.093 0.000 1.089 173 F CA 0.751 58.794 58.000 0.071 0.000 1.377 173 F CB 0.060 39.116 39.000 0.093 0.000 1.051 173 F HN -0.037 nan 8.300 nan 0.000 0.511 174 L N -0.000 121.376 121.223 0.256 0.000 2.072 174 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 174 L C 2.512 179.486 176.870 0.174 0.000 1.079 174 L CA 1.482 56.448 54.840 0.209 0.000 0.752 174 L CB -0.757 41.370 42.059 0.114 0.000 0.906 174 L HN 0.211 nan 8.230 nan 0.000 0.436 175 E N 0.702 120.965 120.200 0.104 0.000 2.118 175 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 175 E C 1.608 178.240 176.600 0.052 0.000 0.992 175 E CA 1.315 57.755 56.400 0.067 0.000 0.804 175 E CB -0.247 29.473 29.700 0.033 0.000 0.741 175 E HN 0.412 nan 8.360 nan 0.000 0.458 176 K N 0.661 121.081 120.400 0.034 0.000 2.444 176 K HA 0.067 4.386 4.320 -0.000 0.000 0.193 176 K C -0.214 176.418 176.600 0.052 0.000 1.024 176 K CA 0.176 56.467 56.287 0.006 0.000 1.077 176 K CB 0.103 32.557 32.500 -0.077 0.000 0.833 176 K HN 0.045 nan 8.250 nan 0.000 0.517 177 K N 0.466 120.936 120.400 0.117 0.000 3.077 177 K HA -0.193 4.127 4.320 -0.000 0.000 0.264 177 K C 0.224 176.913 176.600 0.149 0.000 1.008 177 K CA 0.275 56.653 56.287 0.152 0.000 0.740 177 K CB -1.721 30.820 32.500 0.067 0.000 1.273 177 K HN 0.234 nan 8.250 nan 0.000 0.477 178 L N 0.314 121.650 121.223 0.187 0.000 2.592 178 L HA 0.140 4.480 4.340 -0.000 0.000 0.227 178 L C 0.484 177.489 176.870 0.226 0.000 1.127 178 L CA -0.143 54.816 54.840 0.198 0.000 0.884 178 L CB 0.133 42.340 42.059 0.246 0.000 1.065 178 L HN 0.215 nan 8.230 nan 0.000 0.457 179 I N 0.414 121.144 120.570 0.267 0.000 2.321 179 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 179 I C 1.025 177.291 176.117 0.249 0.000 0.998 179 I CA 0.200 61.643 61.300 0.239 0.000 1.227 179 I CB 1.530 39.679 38.000 0.249 0.000 1.368 179 I HN 0.072 nan 8.210 nan 0.000 0.466 180 K N 5.349 125.786 120.400 0.061 0.000 2.137 180 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 180 K C 0.152 176.902 176.600 0.251 0.000 1.052 180 K CA 1.070 57.385 56.287 0.047 0.000 0.961 180 K CB 0.607 32.947 32.500 -0.268 0.000 0.741 180 K HN 0.520 nan 8.250 nan 0.000 0.452 181 K N -0.017 120.583 120.400 0.334 0.000 2.556 181 K HA 0.402 4.722 4.320 -0.000 0.000 0.274 181 K C -1.348 175.388 176.600 0.227 0.000 0.966 181 K CA -0.696 55.785 56.287 0.322 0.000 0.865 181 K CB 2.255 34.928 32.500 0.288 0.000 1.444 181 K HN -0.083 nan 8.250 nan 0.000 0.433 182 I N 2.188 122.804 120.570 0.077 0.000 2.439 182 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 182 I C -1.227 174.921 176.117 0.051 0.000 1.021 182 I CA -0.781 60.586 61.300 0.112 0.000 1.091 182 I CB 1.000 39.034 38.000 0.057 0.000 1.242 182 I HN 0.444 nan 8.210 nan 0.000 0.439 183 Y N 6.126 126.644 120.300 0.363 0.000 2.535 183 Y HA 0.298 4.848 4.550 -0.000 0.000 0.349 183 Y C -0.320 175.786 175.900 0.345 0.000 0.992 183 Y CA -0.319 57.998 58.100 0.361 0.000 1.248 183 Y CB 0.419 39.066 38.460 0.312 0.000 1.124 183 Y HN 0.379 nan 8.280 nan 0.000 0.520 184 F N 2.808 122.916 119.950 0.262 0.000 2.388 184 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 184 F C 0.044 175.900 175.800 0.092 0.000 1.122 184 F CA -0.837 57.232 58.000 0.114 0.000 1.056 184 F CB 0.910 39.979 39.000 0.115 0.000 1.155 184 F HN 0.226 nan 8.300 nan 0.000 0.461 185 T N 6.658 121.270 114.554 0.096 0.000 2.771 185 T HA 0.371 4.721 4.350 -0.000 0.000 0.291 185 T C 0.011 174.665 174.700 -0.077 0.000 0.954 185 T CA -0.557 61.550 62.100 0.012 0.000 1.045 185 T CB 0.381 69.282 68.868 0.054 0.000 0.917 185 T HN 0.428 nan 8.240 nan 0.000 0.484 186 R N 3.172 123.551 120.500 -0.202 0.000 2.215 186 R HA 0.334 4.674 4.340 -0.000 0.000 0.337 186 R C -0.340 175.770 176.300 -0.316 0.000 1.010 186 R CA -0.745 55.165 56.100 -0.317 0.000 0.871 186 R CB 0.588 30.390 30.300 -0.830 0.000 1.134 186 R HN 0.465 nan 8.270 nan 0.000 0.477 187 I N 3.154 123.656 120.570 -0.112 0.000 2.322 187 I HA -0.005 4.165 4.170 -0.000 0.000 0.292 187 I C 0.658 176.873 176.117 0.164 0.000 1.060 187 I CA -0.369 60.845 61.300 -0.143 0.000 1.309 187 I CB 0.508 38.272 38.000 -0.393 0.000 1.415 187 I HN 0.439 nan 8.210 nan 0.000 0.492 188 N N 5.528 124.287 118.700 0.098 0.000 3.259 188 N HA 0.074 4.814 4.740 -0.000 0.000 0.308 188 N C -0.781 174.776 175.510 0.078 0.000 1.334 188 N CA -0.014 53.160 53.050 0.207 0.000 1.202 188 N CB 0.083 38.627 38.487 0.095 0.000 1.485 188 N HN 0.650 nan 8.380 nan 0.000 0.549 189 S N -1.688 114.061 115.700 0.082 0.000 2.547 189 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 189 S C -0.582 173.938 174.600 -0.134 0.000 1.150 189 S CA -0.965 57.196 58.200 -0.065 0.000 0.850 189 S CB 1.246 64.388 63.200 -0.096 0.000 1.118 189 S HN 0.047 nan 8.310 nan 0.000 0.461 190 T N 2.296 116.658 114.554 -0.321 0.000 2.875 190 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 190 T C -1.326 173.064 174.700 -0.518 0.000 0.995 190 T CA -0.023 61.935 62.100 -0.237 0.000 1.060 190 T CB 0.113 68.904 68.868 -0.128 0.000 0.967 190 T HN 0.571 nan 8.240 nan 0.000 0.476 191 Y N -0.209 120.159 120.300 0.113 0.000 2.655 191 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 191 Y C 0.126 176.078 175.900 0.087 0.000 1.154 191 Y CA -1.326 56.843 58.100 0.116 0.000 1.055 191 Y CB 1.392 39.963 38.460 0.184 0.000 1.295 191 Y HN 0.549 nan 8.280 nan 0.000 0.465 192 E N 1.131 121.473 120.200 0.236 0.000 2.259 192 E HA 0.542 4.892 4.350 -0.000 0.000 0.281 192 E C -1.541 175.107 176.600 0.080 0.000 1.037 192 E CA -0.112 56.367 56.400 0.132 0.000 0.854 192 E CB 0.481 30.235 29.700 0.090 0.000 1.051 192 E HN 0.610 nan 8.360 nan 0.000 0.409 193 C N 3.373 122.700 119.300 0.045 0.000 2.797 193 C HA 0.279 4.739 4.460 -0.000 0.000 0.306 193 C C 0.008 174.862 174.990 -0.227 0.000 1.207 193 C CA -0.684 58.255 59.018 -0.131 0.000 1.507 193 C CB 1.360 28.977 27.740 -0.204 0.000 2.028 193 C HN 0.927 nan 8.230 nan 0.000 0.475 194 D N -0.269 119.925 120.400 -0.343 0.000 2.474 194 D HA 0.209 4.849 4.640 -0.000 0.000 0.213 194 D C 0.059 176.108 176.300 -0.418 0.000 1.120 194 D CA 0.209 54.061 54.000 -0.246 0.000 0.836 194 D CB 0.134 40.884 40.800 -0.083 0.000 1.019 194 D HN 0.438 nan 8.370 nan 0.000 0.507 195 V N -1.532 117.966 119.914 -0.694 0.000 2.656 195 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 195 V C -1.294 174.361 176.094 -0.733 0.000 1.051 195 V CA -1.085 60.926 62.300 -0.481 0.000 0.893 195 V CB 1.316 33.040 31.823 -0.166 0.000 0.999 195 V HN -0.073 nan 8.190 nan 0.000 0.426 196 F N 2.694 122.718 119.950 0.123 0.000 2.577 196 F HA 0.669 5.196 4.527 -0.000 0.000 0.318 196 F C -0.339 175.590 175.800 0.216 0.000 1.065 196 F CA -1.210 56.889 58.000 0.164 0.000 0.929 196 F CB 1.679 40.761 39.000 0.137 0.000 1.237 196 F HN 0.638 nan 8.300 nan 0.000 0.468 197 F N 3.446 123.574 119.950 0.296 0.000 2.471 197 F HA 0.422 4.949 4.527 0.000 0.000 0.353 197 F C -2.119 173.855 175.800 0.289 0.000 1.113 197 F CA -2.033 56.086 58.000 0.198 0.000 1.262 197 F CB 0.451 39.514 39.000 0.104 0.000 1.146 197 F HN 0.210 nan 8.300 nan 0.000 0.578 198 P HA -0.037 nan 4.420 nan 0.000 0.268 198 P C -1.215 176.213 177.300 0.213 0.000 1.208 198 P CA -0.137 62.940 63.100 -0.039 0.000 0.777 198 P CB 0.389 31.953 31.700 -0.226 0.000 0.875 199 E N 2.106 122.404 120.200 0.164 0.000 2.324 199 E HA 0.098 4.448 4.350 -0.000 0.000 0.271 199 E C -0.443 176.191 176.600 0.056 0.000 1.028 199 E CA -0.255 56.156 56.400 0.020 0.000 0.890 199 E CB 0.056 29.504 29.700 -0.420 0.000 1.004 199 E HN 0.307 nan 8.360 nan 0.000 0.431 200 I N 4.839 125.483 120.570 0.122 0.000 2.396 200 I HA 0.021 4.191 4.170 -0.000 0.000 0.289 200 I C 0.736 176.909 176.117 0.093 0.000 1.056 200 I CA -0.399 60.955 61.300 0.089 0.000 1.365 200 I CB 0.561 38.542 38.000 -0.031 0.000 1.407 200 I HN 0.499 nan 8.210 nan 0.000 0.509 201 N N 6.375 125.154 118.700 0.133 0.000 2.431 201 N HA -0.068 4.672 4.740 -0.000 0.000 0.265 201 N C 0.937 176.536 175.510 0.148 0.000 1.184 201 N CA 0.391 53.508 53.050 0.111 0.000 0.943 201 N CB 0.944 39.492 38.487 0.101 0.000 1.080 201 N HN 0.676 nan 8.380 nan 0.000 0.477 202 E N 3.358 123.626 120.200 0.113 0.000 2.204 202 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 202 E C 0.346 177.004 176.600 0.096 0.000 0.990 202 E CA 0.948 57.423 56.400 0.126 0.000 0.821 202 E CB 0.208 29.964 29.700 0.094 0.000 0.750 202 E HN 0.566 nan 8.360 nan 0.000 0.477 203 N N 0.408 119.145 118.700 0.061 0.000 2.461 203 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 203 N C 0.648 176.155 175.510 -0.005 0.000 1.134 203 N CA 0.618 53.685 53.050 0.027 0.000 0.878 203 N CB 0.354 38.851 38.487 0.015 0.000 0.972 203 N HN 0.404 nan 8.380 nan 0.000 0.456 204 E N -0.892 119.307 120.200 -0.001 0.000 2.364 204 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 204 E C -0.391 175.993 176.600 -0.361 0.000 0.888 204 E CA 0.301 56.606 56.400 -0.158 0.000 0.989 204 E CB 0.599 30.235 29.700 -0.106 0.000 0.985 204 E HN 0.180 nan 8.360 nan 0.000 0.499 205 Y N 1.012 121.374 120.300 0.103 0.000 2.442 205 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 205 Y C -0.390 175.641 175.900 0.218 0.000 0.976 205 Y CA -0.716 57.481 58.100 0.161 0.000 1.040 205 Y CB 2.054 40.609 38.460 0.158 0.000 1.228 205 Y HN -0.213 nan 8.280 nan 0.000 0.451 206 Q N 3.191 123.195 119.800 0.340 0.000 2.347 206 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 206 Q C -1.031 175.026 176.000 0.095 0.000 1.064 206 Q CA -0.930 54.995 55.803 0.203 0.000 0.800 206 Q CB 3.045 31.842 28.738 0.098 0.000 1.304 206 Q HN 0.634 nan 8.270 nan 0.000 0.438 207 I N 3.757 124.258 120.570 -0.116 0.000 2.710 207 I HA -0.061 4.109 4.170 -0.000 0.000 0.286 207 I C 1.236 177.279 176.117 -0.122 0.000 1.181 207 I CA 0.706 61.821 61.300 -0.308 0.000 1.430 207 I CB 0.335 38.062 38.000 -0.455 0.000 1.367 207 I HN 0.704 nan 8.210 nan 0.000 0.577 208 I N 0.245 120.763 120.570 -0.088 0.000 4.456 208 I HA 0.332 4.502 4.170 -0.000 0.000 0.329 208 I C 0.214 176.316 176.117 -0.025 0.000 1.313 208 I CA 0.049 61.331 61.300 -0.029 0.000 1.205 208 I CB 0.575 38.584 38.000 0.016 0.000 1.179 208 I HN 0.358 nan 8.210 nan 0.000 0.419 209 S N 1.561 117.236 115.700 -0.042 0.000 2.536 209 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 209 S C -0.683 173.899 174.600 -0.029 0.000 1.134 209 S CA -0.603 57.590 58.200 -0.012 0.000 0.897 209 S CB 2.834 66.060 63.200 0.043 0.000 1.094 209 S HN 0.237 nan 8.310 nan 0.000 0.473 210 V N 0.462 120.363 119.914 -0.021 0.000 2.577 210 V HA 0.915 5.035 4.120 -0.000 0.000 0.303 210 V C 0.141 176.240 176.094 0.007 0.000 1.042 210 V CA -0.736 61.544 62.300 -0.032 0.000 0.872 210 V CB 1.206 32.981 31.823 -0.080 0.000 0.998 210 V HN 0.932 nan 8.190 nan 0.000 0.423 211 S N 2.503 118.234 115.700 0.051 0.000 2.671 211 S HA 0.441 4.911 4.470 -0.000 0.000 0.272 211 S C 0.068 174.678 174.600 0.015 0.000 1.174 211 S CA -0.165 58.095 58.200 0.100 0.000 1.004 211 S CB 1.163 64.530 63.200 0.278 0.000 1.077 211 S HN 0.993 nan 8.310 nan 0.000 0.553 212 D N -0.589 119.807 120.400 -0.006 0.000 2.361 212 D HA 0.310 4.950 4.640 -0.000 0.000 0.239 212 D C -0.543 175.536 176.300 -0.368 0.000 1.200 212 D CA -0.272 53.584 54.000 -0.241 0.000 0.915 212 D CB 0.743 41.307 40.800 -0.393 0.000 1.170 212 D HN 0.360 nan 8.370 nan 0.000 0.444 213 V N 2.191 121.838 119.914 -0.445 0.000 2.539 213 V HA 0.382 4.502 4.120 -0.000 0.000 0.292 213 V C -0.604 175.197 176.094 -0.488 0.000 1.045 213 V CA -0.331 61.766 62.300 -0.337 0.000 0.945 213 V CB 0.827 32.521 31.823 -0.215 0.000 0.993 213 V HN 0.454 nan 8.190 nan 0.000 0.464 214 Y N 0.486 120.716 120.300 -0.117 0.000 2.638 214 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 214 Y C 0.266 176.114 175.900 -0.088 0.000 1.084 214 Y CA -0.958 57.099 58.100 -0.072 0.000 1.068 214 Y CB 2.132 40.575 38.460 -0.028 0.000 1.294 214 Y HN 0.454 nan 8.280 nan 0.000 0.480 215 T N 1.067 115.698 114.554 0.129 0.000 2.829 215 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 215 T C -1.127 173.600 174.700 0.045 0.000 0.999 215 T CA -0.732 61.395 62.100 0.045 0.000 0.983 215 T CB 1.325 70.207 68.868 0.023 0.000 0.968 215 T HN 0.518 nan 8.240 nan 0.000 0.446 216 S N 2.594 118.298 115.700 0.007 0.000 2.566 216 S HA 0.378 4.848 4.470 -0.000 0.000 0.273 216 S C -0.727 173.869 174.600 -0.007 0.000 1.157 216 S CA -0.798 57.402 58.200 -0.000 0.000 0.938 216 S CB 0.270 63.459 63.200 -0.019 0.000 1.087 216 S HN 0.825 nan 8.310 nan 0.000 0.474 217 N N 3.316 122.021 118.700 0.010 0.000 2.699 217 N HA -0.200 4.540 4.740 -0.000 0.000 0.256 217 N C -0.363 175.165 175.510 0.030 0.000 0.993 217 N CA 0.970 54.033 53.050 0.023 0.000 0.759 217 N CB -1.437 37.068 38.487 0.030 0.000 0.906 217 N HN 0.774 nan 8.380 nan 0.000 0.541 218 N N -2.714 115.999 118.700 0.022 0.000 2.776 218 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 218 N C -0.926 174.593 175.510 0.015 0.000 1.111 218 N CA 1.773 54.836 53.050 0.022 0.000 0.711 218 N CB -1.056 37.452 38.487 0.035 0.000 1.065 218 N HN 0.710 nan 8.380 nan 0.000 0.556 219 T N -1.686 112.868 114.554 -0.001 0.000 2.942 219 T HA 0.565 4.915 4.350 -0.000 0.000 0.327 219 T C -0.442 174.233 174.700 -0.040 0.000 1.360 219 T CA -0.012 62.078 62.100 -0.017 0.000 1.055 219 T CB 1.061 69.924 68.868 -0.008 0.000 1.261 219 T HN 0.194 nan 8.240 nan 0.000 0.485 220 T N 2.447 116.972 114.554 -0.048 0.000 2.874 220 T HA 0.830 5.180 4.350 -0.000 0.000 0.281 220 T C 0.060 174.689 174.700 -0.117 0.000 0.994 220 T CA -0.649 61.412 62.100 -0.065 0.000 1.015 220 T CB 0.826 69.655 68.868 -0.066 0.000 1.028 220 T HN 1.079 nan 8.240 nan 0.000 0.523 221 L N -1.350 119.774 121.223 -0.165 0.000 2.794 221 L HA 0.834 5.174 4.340 -0.000 0.000 0.261 221 L C -2.215 174.413 176.870 -0.404 0.000 0.989 221 L CA -1.242 53.410 54.840 -0.315 0.000 0.900 221 L CB 2.002 43.823 42.059 -0.397 0.000 1.473 221 L HN 0.837 nan 8.230 nan 0.000 0.414 222 D N -0.185 119.844 120.400 -0.618 0.000 2.626 222 D HA 0.693 5.333 4.640 -0.000 0.000 0.278 222 D C -1.399 174.329 176.300 -0.953 0.000 1.211 222 D CA -0.388 53.227 54.000 -0.641 0.000 0.903 222 D CB 1.430 42.047 40.800 -0.306 0.000 1.408 222 D HN 0.457 nan 8.370 nan 0.000 0.454 223 F N -0.425 119.434 119.950 -0.152 0.000 2.520 223 F HA 0.611 5.138 4.527 -0.000 0.000 0.322 223 F C 0.079 175.842 175.800 -0.061 0.000 1.103 223 F CA -1.028 56.867 58.000 -0.174 0.000 0.926 223 F CB 1.873 40.587 39.000 -0.477 0.000 1.154 223 F HN 0.453 nan 8.300 nan 0.000 0.453 224 I N 0.281 120.947 120.570 0.160 0.000 3.042 224 I HA 0.771 4.941 4.170 -0.000 0.000 0.310 224 I C -1.443 174.743 176.117 0.115 0.000 1.117 224 I CA -1.093 60.236 61.300 0.049 0.000 1.003 224 I CB 2.762 40.670 38.000 -0.154 0.000 1.228 224 I HN 0.459 nan 8.210 nan 0.000 0.443 225 I N 3.042 123.608 120.570 -0.007 0.000 2.436 225 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 225 I C -1.329 174.746 176.117 -0.070 0.000 1.010 225 I CA -0.550 60.739 61.300 -0.017 0.000 1.098 225 I CB 1.832 39.825 38.000 -0.012 0.000 1.266 225 I HN 0.487 nan 8.210 nan 0.000 0.434 226 Y N 4.781 125.068 120.300 -0.021 0.000 2.361 226 Y HA 0.508 5.058 4.550 0.000 0.000 0.332 226 Y C 0.090 176.069 175.900 0.131 0.000 1.101 226 Y CA -0.484 57.654 58.100 0.062 0.000 1.137 226 Y CB 1.735 40.235 38.460 0.067 0.000 1.207 226 Y HN 0.404 nan 8.280 nan 0.000 0.463 227 K N 2.618 123.224 120.400 0.343 0.000 2.316 227 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 227 K C -0.965 175.816 176.600 0.302 0.000 0.934 227 K CA -1.016 55.447 56.287 0.293 0.000 0.802 227 K CB 1.294 33.892 32.500 0.162 0.000 1.171 227 K HN 0.589 nan 8.250 nan 0.000 0.426 228 K N 2.535 123.065 120.400 0.217 0.000 2.416 228 K HA 0.024 4.344 4.320 -0.000 0.000 0.283 228 K C -0.263 176.269 176.600 -0.113 0.000 1.037 228 K CA 0.007 56.188 56.287 -0.177 0.000 0.995 228 K CB 0.433 32.852 32.500 -0.133 0.000 0.938 228 K HN 0.740 nan 8.250 nan 0.000 0.475 229 T N 0.920 115.372 114.554 -0.171 0.000 2.849 229 T HA 0.111 4.461 4.350 -0.000 0.000 0.284 229 T C 0.828 175.479 174.700 -0.081 0.000 1.004 229 T CA -0.333 61.718 62.100 -0.080 0.000 1.021 229 T CB 1.035 69.869 68.868 -0.058 0.000 1.013 229 T HN 0.754 nan 8.240 nan 0.000 0.527 230 N N 0.813 119.487 118.700 -0.044 0.000 2.510 230 N HA 0.201 4.941 4.740 -0.000 0.000 0.186 230 N C 0.311 175.804 175.510 -0.030 0.000 1.051 230 N CA -0.302 52.726 53.050 -0.037 0.000 0.877 230 N CB 0.281 38.755 38.487 -0.021 0.000 1.183 230 N HN 0.762 nan 8.380 nan 0.000 0.443 231 N N 0.000 118.687 118.700 -0.022 0.000 1.763 231 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 231 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 231 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667