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 2q7a_1_A DATA FIRST_RESID 29 DATA SEQUENCE MDKGQIYGSI IQRNYRHPIS GQIEDSGGEH SFDIGQGMVE GTVYSDAMLE DATA SEQUENCE VSDAGKIVLT FRMSLADYSG NYQFWIQPGG TGSFQAVDYN ITQKGTDTNG DATA SEQUENCE TTLDIAISLP TVNSIIRGSM FVEPMGREVV FYLSASELIQ KYSGNMLAQL DATA SEQUENCE VT 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.293 176.300 -0.012 0.000 1.140 29 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 29 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 30 D N 1.645 122.038 120.400 -0.012 0.000 2.350 30 D HA 0.393 5.035 4.640 0.002 0.000 0.238 30 D C -0.875 175.418 176.300 -0.012 0.000 0.989 30 D CA -0.620 53.375 54.000 -0.009 0.000 0.921 30 D CB 2.086 42.883 40.800 -0.005 0.000 1.297 30 D HN 0.385 nan 8.370 nan 0.000 0.490 31 K N 0.079 120.473 120.400 -0.010 0.000 2.382 31 K HA 0.437 4.758 4.320 0.002 0.000 0.275 31 K C 0.229 176.823 176.600 -0.012 0.000 1.009 31 K CA 0.172 56.452 56.287 -0.012 0.000 0.970 31 K CB 0.388 32.883 32.500 -0.009 0.000 0.934 31 K HN 0.625 nan 8.250 nan 0.000 0.479 32 G N 1.817 110.605 108.800 -0.021 0.000 2.452 32 G HA2 0.080 4.041 3.960 0.002 0.000 0.224 32 G HA3 0.080 4.041 3.960 0.002 0.000 0.224 32 G C -1.884 172.980 174.900 -0.061 0.000 1.208 32 G CA -0.610 44.476 45.100 -0.023 0.000 0.946 32 G HN 0.550 nan 8.290 nan 0.000 0.481 33 Q N -0.546 119.203 119.800 -0.086 0.000 2.375 33 Q HA 0.759 5.101 4.340 0.002 0.000 0.271 33 Q C -1.261 174.594 176.000 -0.242 0.000 1.074 33 Q CA -0.577 55.085 55.803 -0.235 0.000 0.808 33 Q CB 1.942 30.442 28.738 -0.397 0.000 1.327 33 Q HN 0.513 nan 8.270 nan 0.000 0.441 34 I N 4.298 124.699 120.570 -0.283 0.000 2.382 34 I HA 0.339 4.511 4.170 0.002 0.000 0.285 34 I C -1.088 174.922 176.117 -0.178 0.000 1.007 34 I CA -0.723 60.476 61.300 -0.169 0.000 1.142 34 I CB 0.724 38.660 38.000 -0.106 0.000 1.289 34 I HN 0.621 nan 8.210 nan 0.000 0.453 35 Y N 3.609 123.930 120.300 0.035 0.000 2.387 35 Y HA 0.581 5.133 4.550 0.002 0.000 0.330 35 Y C 1.096 177.095 175.900 0.164 0.000 1.133 35 Y CA -0.658 57.495 58.100 0.089 0.000 1.152 35 Y CB 1.399 39.895 38.460 0.060 0.000 1.215 35 Y HN 0.546 nan 8.280 nan 0.000 0.466 36 G N 0.709 109.757 108.800 0.412 0.000 2.432 36 G HA2 0.406 4.367 3.960 0.002 0.000 0.257 36 G HA3 0.406 4.367 3.960 0.002 0.000 0.257 36 G C -0.651 174.403 174.900 0.257 0.000 1.238 36 G CA -0.287 45.052 45.100 0.399 0.000 0.838 36 G HN 0.501 nan 8.290 nan 0.000 0.547 37 S N 0.481 116.305 115.700 0.207 0.000 2.569 37 S HA 0.633 5.104 4.470 0.002 0.000 0.280 37 S C -0.602 174.066 174.600 0.113 0.000 1.111 37 S CA -0.891 57.385 58.200 0.127 0.000 0.887 37 S CB 1.069 64.329 63.200 0.099 0.000 1.095 37 S HN 0.385 nan 8.310 nan 0.000 0.476 38 I N 4.180 124.796 120.570 0.078 0.000 2.336 38 I HA 0.370 4.541 4.170 0.002 0.000 0.292 38 I C -0.290 175.863 176.117 0.060 0.000 0.991 38 I CA -0.695 60.647 61.300 0.071 0.000 1.227 38 I CB 1.234 39.266 38.000 0.052 0.000 1.366 38 I HN 0.560 nan 8.210 nan 0.000 0.466 39 I N 6.115 126.725 120.570 0.067 0.000 2.371 39 I HA 0.108 4.279 4.170 0.002 0.000 0.290 39 I C 0.535 176.671 176.117 0.031 0.000 1.028 39 I CA -0.595 60.732 61.300 0.044 0.000 1.345 39 I CB 0.564 38.590 38.000 0.043 0.000 1.407 39 I HN 0.404 nan 8.210 nan 0.000 0.501 40 Q N 6.895 126.709 119.800 0.025 0.000 2.307 40 Q HA 0.250 4.592 4.340 0.002 0.000 0.259 40 Q C -0.322 175.701 176.000 0.038 0.000 0.998 40 Q CA -0.311 55.510 55.803 0.029 0.000 0.923 40 Q CB 0.555 29.309 28.738 0.026 0.000 1.196 40 Q HN 0.357 nan 8.270 nan 0.000 0.416 41 R N 2.333 122.856 120.500 0.038 0.000 2.255 41 R HA 0.438 4.779 4.340 0.002 0.000 0.326 41 R C -0.248 176.106 176.300 0.091 0.000 0.986 41 R CA -0.293 55.835 56.100 0.046 0.000 0.847 41 R CB 0.908 31.198 30.300 -0.016 0.000 1.111 41 R HN 0.361 nan 8.270 nan 0.000 0.452 42 N N 1.916 120.721 118.700 0.174 0.000 2.352 42 N HA 0.063 4.804 4.740 0.002 0.000 0.291 42 N C -0.581 175.133 175.510 0.341 0.000 1.040 42 N CA -0.443 52.756 53.050 0.249 0.000 0.864 42 N CB 1.567 40.205 38.487 0.251 0.000 1.440 42 N HN 0.554 nan 8.380 nan 0.000 0.483 43 Y N 2.208 122.587 120.300 0.131 0.000 2.337 43 Y HA 0.130 4.681 4.550 0.002 0.000 0.293 43 Y C 0.797 176.885 175.900 0.314 0.000 1.123 43 Y CA 1.119 59.286 58.100 0.112 0.000 1.201 43 Y CB 0.406 38.792 38.460 -0.122 0.000 1.011 43 Y HN 0.366 nan 8.280 nan 0.000 0.545 44 R N 0.878 121.634 120.500 0.427 0.000 2.338 44 R HA 0.117 4.459 4.340 0.002 0.000 0.317 44 R C -0.800 175.661 176.300 0.267 0.000 0.968 44 R CA -0.686 55.624 56.100 0.350 0.000 0.849 44 R CB 0.297 30.834 30.300 0.395 0.000 1.128 44 R HN 0.183 nan 8.270 nan 0.000 0.448 45 H N 6.438 125.508 119.070 -0.001 0.000 3.070 45 H HA 0.016 4.573 4.556 0.002 0.000 0.313 45 H C -1.644 173.604 175.328 -0.134 0.000 0.997 45 H CA -0.821 54.999 56.048 -0.380 0.000 1.438 45 H CB 1.487 30.897 29.762 -0.586 0.000 1.455 45 H HN 0.491 nan 8.280 nan 0.000 0.575 46 P HA -0.084 nan 4.420 nan 0.000 0.233 46 P C 1.084 178.397 177.300 0.021 0.000 1.167 46 P CA 0.614 63.676 63.100 -0.062 0.000 0.770 46 P CB 0.607 32.246 31.700 -0.102 0.000 0.837 47 I N -0.234 120.439 120.570 0.171 0.000 3.194 47 I HA -0.013 4.159 4.170 0.002 0.000 0.271 47 I C 2.317 178.491 176.117 0.096 0.000 1.150 47 I CA 1.226 62.614 61.300 0.147 0.000 1.440 47 I CB -1.608 36.494 38.000 0.170 0.000 1.276 47 I HN 0.031 nan 8.210 nan 0.000 0.457 48 S N 0.680 116.442 115.700 0.104 0.000 2.478 48 S HA 0.145 4.616 4.470 0.002 0.000 0.222 48 S C 1.798 176.386 174.600 -0.021 0.000 1.008 48 S CA 0.688 58.843 58.200 -0.075 0.000 0.928 48 S CB -0.009 63.015 63.200 -0.293 0.000 0.781 48 S HN 0.576 nan 8.310 nan 0.000 0.518 49 G N 0.922 109.746 108.800 0.040 0.000 2.155 49 G HA2 -0.212 3.750 3.960 0.002 0.000 0.257 49 G HA3 -0.212 3.750 3.960 0.002 0.000 0.257 49 G C -0.200 174.718 174.900 0.029 0.000 0.983 49 G CA 0.324 45.442 45.100 0.030 0.000 0.676 49 G HN 0.566 nan 8.290 nan 0.000 0.528 50 Q N -0.377 119.439 119.800 0.026 0.000 2.245 50 Q HA 0.658 4.999 4.340 0.002 0.000 0.256 50 Q C 0.498 176.549 176.000 0.084 0.000 0.942 50 Q CA -0.578 55.241 55.803 0.028 0.000 0.896 50 Q CB 1.605 30.335 28.738 -0.012 0.000 1.272 50 Q HN 0.462 nan 8.270 nan 0.000 0.442 51 I N 1.679 122.273 120.570 0.040 0.000 2.315 51 I HA 0.129 4.301 4.170 0.002 0.000 0.291 51 I C 1.244 177.329 176.117 -0.054 0.000 1.006 51 I CA -0.072 61.199 61.300 -0.049 0.000 1.265 51 I CB 0.999 38.890 38.000 -0.183 0.000 1.387 51 I HN 0.589 nan 8.210 nan 0.000 0.475 52 E N 2.673 122.847 120.200 -0.045 0.000 2.276 52 E HA -0.060 4.291 4.350 0.002 0.000 0.193 52 E C 0.129 176.649 176.600 -0.135 0.000 0.983 52 E CA 0.084 56.438 56.400 -0.076 0.000 0.861 52 E CB 0.259 29.910 29.700 -0.082 0.000 0.817 52 E HN 0.644 nan 8.360 nan 0.000 0.485 53 D N 0.241 120.516 120.400 -0.208 0.000 2.472 53 D HA -0.073 4.569 4.640 0.002 0.000 0.237 53 D C 1.212 177.488 176.300 -0.041 0.000 1.141 53 D CA 0.318 54.247 54.000 -0.119 0.000 0.875 53 D CB 0.972 41.725 40.800 -0.077 0.000 1.192 53 D HN -0.055 nan 8.370 nan 0.000 0.450 54 S N 1.891 117.596 115.700 0.009 0.000 2.500 54 S HA -0.091 4.380 4.470 0.002 0.000 0.239 54 S C 2.031 176.674 174.600 0.072 0.000 0.989 54 S CA 0.625 58.847 58.200 0.036 0.000 0.951 54 S CB -0.371 62.852 63.200 0.038 0.000 0.759 54 S HN 0.592 nan 8.310 nan 0.000 0.523 55 G N 1.328 110.186 108.800 0.096 0.000 2.422 55 G HA2 0.352 4.314 3.960 0.002 0.000 0.218 55 G HA3 0.352 4.314 3.960 0.002 0.000 0.218 55 G C 1.063 175.963 174.900 0.000 0.000 1.140 55 G CA 0.279 45.421 45.100 0.070 0.000 0.775 55 G HN 1.292 nan 8.290 nan 0.000 0.545 56 G N -0.027 108.823 108.800 0.082 0.000 2.697 56 G HA2 -0.268 3.693 3.960 0.002 0.000 0.240 56 G HA3 -0.268 3.693 3.960 0.002 0.000 0.240 56 G C 0.756 175.739 174.900 0.138 0.000 1.346 56 G CA 0.313 45.465 45.100 0.088 0.000 0.887 56 G HN 0.196 nan 8.290 nan 0.000 0.569 57 E N 0.456 120.756 120.200 0.166 0.000 2.077 57 E HA -0.182 4.170 4.350 0.002 0.000 0.193 57 E C 2.126 178.848 176.600 0.203 0.000 0.989 57 E CA 1.834 58.348 56.400 0.190 0.000 0.800 57 E CB -0.422 29.363 29.700 0.140 0.000 0.746 57 E HN 0.850 nan 8.360 nan 0.000 0.452 58 H N -0.625 118.530 119.070 0.141 0.000 2.561 58 H HA 0.153 4.711 4.556 0.002 0.000 0.278 58 H C 0.604 176.005 175.328 0.122 0.000 1.014 58 H CA 0.912 57.027 56.048 0.112 0.000 1.211 58 H CB 0.114 29.920 29.762 0.072 0.000 1.365 58 H HN -0.109 nan 8.280 nan 0.000 0.594 59 S N 0.209 115.763 115.700 -0.243 0.000 2.663 59 S HA 0.086 4.557 4.470 0.002 0.000 0.243 59 S C 0.884 175.427 174.600 -0.094 0.000 1.009 59 S CA -0.667 57.403 58.200 -0.216 0.000 0.988 59 S CB -0.417 62.583 63.200 -0.333 0.000 0.896 59 S HN 0.360 nan 8.310 nan 0.000 0.502 60 F N 3.367 123.313 119.950 -0.007 0.000 2.095 60 F HA -0.188 4.342 4.527 0.004 0.000 0.298 60 F C 1.669 177.387 175.800 -0.137 0.000 1.104 60 F CA 1.779 59.810 58.000 0.052 0.000 1.232 60 F CB -0.088 38.993 39.000 0.135 0.000 0.987 60 F HN 0.125 nan 8.300 nan 0.000 0.475 61 D N 0.474 120.826 120.400 -0.080 0.000 2.097 61 D HA -0.205 4.437 4.640 0.002 0.000 0.195 61 D C 2.321 178.425 176.300 -0.327 0.000 0.989 61 D CA 1.798 55.696 54.000 -0.169 0.000 0.827 61 D CB -0.610 40.190 40.800 0.000 0.000 0.966 61 D HN 0.468 nan 8.370 nan 0.000 0.456 62 I N 0.576 120.964 120.570 -0.303 0.000 2.252 62 I HA -0.125 4.047 4.170 0.002 0.000 0.245 62 I C 2.175 177.989 176.117 -0.504 0.000 1.102 62 I CA 1.627 62.733 61.300 -0.323 0.000 1.385 62 I CB -0.233 37.628 38.000 -0.233 0.000 1.064 62 I HN -0.012 nan 8.210 nan 0.000 0.414 63 G N -0.313 107.979 108.800 -0.845 0.000 2.446 63 G HA2 -0.366 3.595 3.960 0.002 0.000 0.217 63 G HA3 -0.366 3.595 3.960 0.002 0.000 0.217 63 G C 1.526 175.834 174.900 -0.987 0.000 1.168 63 G CA 1.039 45.290 45.100 -1.414 0.000 0.771 63 G HN 0.420 nan 8.290 nan 0.000 0.551 64 Q N 0.736 119.979 119.800 -0.928 0.000 2.050 64 Q HA 0.043 4.384 4.340 0.002 0.000 0.202 64 Q C 2.597 178.379 176.000 -0.363 0.000 0.980 64 Q CA 2.158 57.615 55.803 -0.577 0.000 0.840 64 Q CB -1.097 27.157 28.738 -0.806 0.000 0.898 64 Q HN 0.310 nan 8.270 nan 0.000 0.424 65 G N 0.091 108.679 108.800 -0.352 0.000 2.442 65 G HA2 -0.243 3.719 3.960 0.002 0.000 0.219 65 G HA3 -0.243 3.719 3.960 0.002 0.000 0.219 65 G C 1.356 176.112 174.900 -0.239 0.000 1.141 65 G CA 1.097 46.050 45.100 -0.246 0.000 0.763 65 G HN 0.294 nan 8.290 nan 0.000 0.554 66 M N 0.278 119.709 119.600 -0.282 0.000 2.099 66 M HA -0.042 4.439 4.480 0.002 0.000 0.262 66 M C 2.795 178.948 176.300 -0.245 0.000 1.067 66 M CA 0.906 56.057 55.300 -0.247 0.000 1.124 66 M CB -0.818 31.629 32.600 -0.255 0.000 1.353 66 M HN 0.137 nan 8.290 nan 0.000 0.410 67 V N 0.460 120.223 119.914 -0.251 0.000 2.343 67 V HA -0.254 3.867 4.120 0.002 0.000 0.247 67 V C 2.123 178.070 176.094 -0.244 0.000 1.051 67 V CA 1.833 63.965 62.300 -0.280 0.000 1.036 67 V CB -0.884 30.839 31.823 -0.167 0.000 0.654 67 V HN 0.485 nan 8.190 nan 0.000 0.451 68 E N 0.460 120.544 120.200 -0.193 0.000 2.072 68 E HA -0.128 4.223 4.350 0.002 0.000 0.191 68 E C 2.314 178.798 176.600 -0.193 0.000 0.985 68 E CA 1.182 57.484 56.400 -0.163 0.000 0.801 68 E CB -0.486 29.133 29.700 -0.135 0.000 0.750 68 E HN 0.640 nan 8.360 nan 0.000 0.452 69 G N 0.037 108.717 108.800 -0.200 0.000 2.509 69 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 69 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 69 G C 1.454 176.224 174.900 -0.216 0.000 1.124 69 G CA 1.070 46.047 45.100 -0.205 0.000 0.776 69 G HN 0.172 nan 8.290 nan 0.000 0.547 70 T N -0.343 114.083 114.554 -0.213 0.000 3.033 70 T HA 0.203 4.554 4.350 0.002 0.000 0.248 70 T C 0.632 175.253 174.700 -0.131 0.000 1.040 70 T CA 0.133 62.129 62.100 -0.173 0.000 1.133 70 T CB 0.469 69.206 68.868 -0.218 0.000 0.895 70 T HN -0.056 nan 8.240 nan 0.000 0.465 71 V N 2.131 121.949 119.914 -0.159 0.000 2.417 71 V HA 0.385 4.506 4.120 0.002 0.000 0.291 71 V C -0.829 175.259 176.094 -0.010 0.000 1.024 71 V CA -1.436 60.851 62.300 -0.022 0.000 0.861 71 V CB 0.722 32.500 31.823 -0.075 0.000 0.985 71 V HN 0.349 nan 8.190 nan 0.000 0.436 72 Y N 2.569 122.893 120.300 0.040 0.000 2.497 72 Y HA 0.029 4.580 4.550 0.001 0.000 0.334 72 Y C 1.951 177.879 175.900 0.047 0.000 1.199 72 Y CA 0.865 58.989 58.100 0.041 0.000 1.425 72 Y CB 1.134 39.629 38.460 0.059 0.000 1.291 72 Y HN 0.810 nan 8.280 nan 0.000 0.562 73 S N -0.507 115.292 115.700 0.165 0.000 2.414 73 S HA -0.058 4.414 4.470 0.002 0.000 0.227 73 S C 0.069 174.755 174.600 0.143 0.000 1.022 73 S CA 0.402 58.671 58.200 0.115 0.000 0.958 73 S CB -0.043 63.197 63.200 0.066 0.000 0.797 73 S HN 0.580 nan 8.310 nan 0.000 0.493 74 D N 2.341 122.849 120.400 0.179 0.000 2.308 74 D HA 0.688 5.330 4.640 0.002 0.000 0.251 74 D C 0.001 176.414 176.300 0.188 0.000 1.127 74 D CA 0.323 54.419 54.000 0.161 0.000 0.876 74 D CB 1.570 42.448 40.800 0.130 0.000 1.176 74 D HN 0.467 nan 8.370 nan 0.000 0.446 75 A N 2.275 125.217 122.820 0.202 0.000 2.552 75 A HA 0.737 5.058 4.320 0.002 0.000 0.288 75 A C -1.147 176.564 177.584 0.210 0.000 1.193 75 A CA -0.776 51.380 52.037 0.199 0.000 0.713 75 A CB 1.995 21.107 19.000 0.187 0.000 1.305 75 A HN 0.529 nan 8.150 nan 0.000 0.424 76 M N 0.807 120.447 119.600 0.067 0.000 2.326 76 M HA 0.685 5.166 4.480 0.002 0.000 0.306 76 M C -2.273 174.011 176.300 -0.027 0.000 1.054 76 M CA -0.892 54.342 55.300 -0.111 0.000 0.922 76 M CB 1.534 33.831 32.600 -0.505 0.000 1.632 76 M HN 0.672 nan 8.290 nan 0.000 0.436 77 L N 4.864 126.111 121.223 0.040 0.000 2.343 77 L HA 0.503 4.845 4.340 0.002 0.000 0.278 77 L C -1.209 175.739 176.870 0.130 0.000 0.996 77 L CA 0.119 55.014 54.840 0.092 0.000 0.831 77 L CB 1.737 43.866 42.059 0.117 0.000 1.232 77 L HN 0.687 nan 8.230 nan 0.000 0.413 78 E N 4.177 124.412 120.200 0.058 0.000 2.175 78 E HA 0.554 4.905 4.350 0.002 0.000 0.278 78 E C -1.238 175.413 176.600 0.084 0.000 0.969 78 E CA -0.684 55.742 56.400 0.043 0.000 0.796 78 E CB 2.281 31.970 29.700 -0.019 0.000 1.104 78 E HN 0.351 nan 8.360 nan 0.000 0.395 79 V N 2.952 122.931 119.914 0.109 0.000 2.447 79 V HA 0.151 4.273 4.120 0.002 0.000 0.292 79 V C -0.002 176.129 176.094 0.062 0.000 1.021 79 V CA -0.835 61.532 62.300 0.112 0.000 0.850 79 V CB 1.435 33.385 31.823 0.211 0.000 1.005 79 V HN 0.776 nan 8.190 nan 0.000 0.426 80 S N 2.052 117.775 115.700 0.038 0.000 2.592 80 S HA 0.196 4.668 4.470 0.002 0.000 0.271 80 S C 0.748 175.364 174.600 0.027 0.000 1.326 80 S CA -0.436 57.776 58.200 0.021 0.000 1.024 80 S CB 1.150 64.358 63.200 0.012 0.000 0.921 80 S HN 0.641 nan 8.310 nan 0.000 0.527 81 D N 2.159 122.570 120.400 0.018 0.000 2.182 81 D HA -0.086 4.555 4.640 0.002 0.000 0.201 81 D C 2.090 178.402 176.300 0.020 0.000 0.986 81 D CA 1.763 55.775 54.000 0.020 0.000 0.847 81 D CB -0.730 40.077 40.800 0.012 0.000 0.942 81 D HN 0.780 nan 8.370 nan 0.000 0.467 82 A N -0.345 122.484 122.820 0.015 0.000 2.125 82 A HA 0.197 4.519 4.320 0.002 0.000 0.219 82 A C 1.912 179.507 177.584 0.018 0.000 1.156 82 A CA 1.864 53.910 52.037 0.014 0.000 0.671 82 A CB -0.221 18.786 19.000 0.010 0.000 0.794 82 A HN 0.343 nan 8.150 nan 0.000 0.459 83 G N -1.686 107.128 108.800 0.023 0.000 2.192 83 G HA2 -0.185 3.777 3.960 0.002 0.000 0.193 83 G HA3 -0.185 3.777 3.960 0.002 0.000 0.193 83 G C 0.158 175.075 174.900 0.027 0.000 0.999 83 G CA 0.151 45.267 45.100 0.027 0.000 0.659 83 G HN 0.524 nan 8.290 nan 0.000 0.503 84 K N 0.205 120.619 120.400 0.024 0.000 2.326 84 K HA 0.627 4.949 4.320 0.002 0.000 0.275 84 K C 0.110 176.727 176.600 0.029 0.000 1.018 84 K CA 0.146 56.447 56.287 0.023 0.000 0.962 84 K CB 0.789 33.298 32.500 0.015 0.000 0.953 84 K HN 0.291 nan 8.250 nan 0.000 0.475 85 I N 2.379 122.967 120.570 0.030 0.000 2.498 85 I HA 0.287 4.458 4.170 0.002 0.000 0.290 85 I C -1.036 175.098 176.117 0.029 0.000 1.032 85 I CA -1.082 60.240 61.300 0.036 0.000 1.073 85 I CB 2.075 40.099 38.000 0.039 0.000 1.251 85 I HN 0.171 nan 8.210 nan 0.000 0.426 86 V N 6.532 126.460 119.914 0.024 0.000 2.483 86 V HA 0.385 4.506 4.120 0.002 0.000 0.297 86 V C -0.424 175.679 176.094 0.016 0.000 1.027 86 V CA -0.596 61.711 62.300 0.011 0.000 0.855 86 V CB 2.372 34.188 31.823 -0.012 0.000 0.995 86 V HN 0.504 nan 8.190 nan 0.000 0.424 87 L N 4.471 125.714 121.223 0.034 0.000 2.282 87 L HA 0.621 4.962 4.340 0.002 0.000 0.288 87 L C -0.286 176.610 176.870 0.043 0.000 1.033 87 L CA 0.106 54.984 54.840 0.063 0.000 0.807 87 L CB 1.850 43.980 42.059 0.118 0.000 1.209 87 L HN 0.694 nan 8.230 nan 0.000 0.423 88 T N 5.694 120.252 114.554 0.007 0.000 2.770 88 T HA 0.507 4.859 4.350 0.002 0.000 0.283 88 T C -0.476 174.240 174.700 0.027 0.000 0.988 88 T CA -0.243 61.806 62.100 -0.084 0.000 0.957 88 T CB 0.701 69.487 68.868 -0.136 0.000 0.930 88 T HN 0.414 nan 8.240 nan 0.000 0.443 89 F N 0.560 120.479 119.950 -0.052 0.000 2.598 89 F HA 0.826 5.354 4.527 0.003 0.000 0.327 89 F C -0.194 175.596 175.800 -0.017 0.000 1.057 89 F CA -1.782 56.211 58.000 -0.012 0.000 0.957 89 F CB 1.389 40.394 39.000 0.010 0.000 1.278 89 F HN 0.352 nan 8.300 nan 0.000 0.484 90 R N 2.755 123.372 120.500 0.196 0.000 2.387 90 R HA 0.605 4.946 4.340 0.002 0.000 0.314 90 R C -1.484 174.996 176.300 0.300 0.000 0.958 90 R CA -0.799 55.352 56.100 0.086 0.000 0.846 90 R CB 1.512 31.750 30.300 -0.104 0.000 1.147 90 R HN 1.022 nan 8.270 nan 0.000 0.447 91 M N 3.510 123.223 119.600 0.188 0.000 2.180 91 M HA 0.261 4.743 4.480 0.002 0.000 0.350 91 M C -0.497 175.936 176.300 0.222 0.000 1.125 91 M CA -0.051 55.376 55.300 0.211 0.000 1.031 91 M CB 1.742 34.407 32.600 0.109 0.000 1.623 91 M HN 0.641 nan 8.290 nan 0.000 0.451 92 S N 3.150 118.996 115.700 0.244 0.000 2.655 92 S HA 0.538 5.009 4.470 0.002 0.000 0.265 92 S C 0.609 175.303 174.600 0.157 0.000 1.240 92 S CA -0.307 58.019 58.200 0.211 0.000 0.986 92 S CB 0.377 63.639 63.200 0.104 0.000 0.985 92 S HN 0.898 nan 8.310 nan 0.000 0.562 93 L N -0.326 121.010 121.223 0.188 0.000 4.040 93 L HA -0.259 4.083 4.340 0.002 0.000 0.410 93 L C 1.417 178.461 176.870 0.291 0.000 1.187 93 L CA 0.429 55.442 54.840 0.289 0.000 0.956 93 L CB -2.067 40.111 42.059 0.198 0.000 2.022 93 L HN 0.696 nan 8.230 nan 0.000 0.897 94 A N -0.914 122.028 122.820 0.203 0.000 2.067 94 A HA -0.138 4.183 4.320 0.002 0.000 0.219 94 A C 1.716 179.371 177.584 0.118 0.000 1.158 94 A CA 1.720 53.886 52.037 0.214 0.000 0.661 94 A CB -0.189 18.911 19.000 0.167 0.000 0.801 94 A HN 0.546 nan 8.150 nan 0.000 0.452 95 D N -1.537 118.831 120.400 -0.053 0.000 2.350 95 D HA -0.083 4.558 4.640 0.002 0.000 0.216 95 D C 0.402 176.411 176.300 -0.485 0.000 0.968 95 D CA 1.064 54.867 54.000 -0.328 0.000 0.894 95 D CB -0.136 40.326 40.800 -0.563 0.000 0.909 95 D HN 0.691 nan 8.370 nan 0.000 0.520 96 Y N -0.443 119.905 120.300 0.079 0.000 2.481 96 Y HA 0.189 4.745 4.550 0.010 0.000 0.247 96 Y C 0.865 176.795 175.900 0.050 0.000 1.151 96 Y CA -0.422 57.707 58.100 0.049 0.000 1.238 96 Y CB 0.481 38.952 38.460 0.020 0.000 1.179 96 Y HN -0.176 nan 8.280 nan 0.000 0.524 97 S N -1.304 114.509 115.700 0.188 0.000 2.685 97 S HA 0.968 5.440 4.470 0.002 0.000 0.282 97 S C -0.221 174.388 174.600 0.016 0.000 1.159 97 S CA -0.333 57.956 58.200 0.148 0.000 0.833 97 S CB 2.453 65.805 63.200 0.254 0.000 1.151 97 S HN 0.305 nan 8.310 nan 0.000 0.485 98 G N -0.312 108.332 108.800 -0.260 0.000 2.340 98 G HA2 0.493 4.455 3.960 0.002 0.000 0.299 98 G HA3 0.493 4.455 3.960 0.002 0.000 0.299 98 G C -1.129 173.389 174.900 -0.635 0.000 1.291 98 G CA -0.374 44.323 45.100 -0.671 0.000 0.841 98 G HN 1.193 nan 8.290 nan 0.000 0.500 99 N N -0.720 117.697 118.700 -0.472 0.000 2.725 99 N HA -0.188 4.553 4.740 0.002 0.000 0.251 99 N C -0.658 174.712 175.510 -0.233 0.000 1.031 99 N CA 0.381 53.292 53.050 -0.232 0.000 0.720 99 N CB -1.029 37.393 38.487 -0.107 0.000 0.930 99 N HN 0.488 nan 8.380 nan 0.000 0.543 100 Y N 0.937 121.251 120.300 0.022 0.000 2.620 100 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 100 Y C 1.150 176.878 175.900 -0.287 0.000 1.186 100 Y CA 0.219 58.204 58.100 -0.192 0.000 1.467 100 Y CB 0.454 38.794 38.460 -0.200 0.000 1.262 100 Y HN 0.133 nan 8.280 nan 0.000 0.550 101 Q N 2.643 122.156 119.800 -0.477 0.000 2.389 101 Q HA 0.624 4.966 4.340 0.002 0.000 0.277 101 Q C -1.708 173.673 176.000 -1.031 0.000 1.082 101 Q CA -0.846 54.614 55.803 -0.572 0.000 0.810 101 Q CB 2.528 30.981 28.738 -0.475 0.000 1.374 101 Q HN 0.552 nan 8.270 nan 0.000 0.422 102 F N 0.348 120.014 119.950 -0.474 0.000 2.588 102 F HA 0.616 5.144 4.527 0.001 0.000 0.314 102 F C -0.745 174.818 175.800 -0.395 0.000 1.069 102 F CA -0.557 57.310 58.000 -0.221 0.000 0.931 102 F CB 1.814 40.801 39.000 -0.021 0.000 1.260 102 F HN 0.346 nan 8.300 nan 0.000 0.465 103 W N 3.045 124.484 121.300 0.231 0.000 2.950 103 W HA 0.604 5.265 4.660 0.002 0.000 0.340 103 W C -1.228 175.461 176.519 0.284 0.000 1.139 103 W CA -0.754 56.728 57.345 0.228 0.000 1.188 103 W CB 2.145 31.720 29.460 0.191 0.000 1.426 103 W HN 0.057 nan 8.180 nan 0.000 0.531 104 I N 1.625 122.480 120.570 0.476 0.000 2.562 104 I HA 0.286 4.457 4.170 0.002 0.000 0.301 104 I C -0.190 176.127 176.117 0.333 0.000 1.003 104 I CA -0.845 60.666 61.300 0.351 0.000 1.127 104 I CB 1.786 39.917 38.000 0.219 0.000 1.304 104 I HN 0.407 nan 8.210 nan 0.000 0.446 105 Q N 6.275 126.220 119.800 0.243 0.000 3.021 105 Q HA 0.381 4.722 4.340 0.002 0.000 0.234 105 Q C -2.634 173.395 176.000 0.048 0.000 0.930 105 Q CA -1.539 54.312 55.803 0.080 0.000 0.714 105 Q CB 1.928 30.642 28.738 -0.041 0.000 1.325 105 Q HN 0.265 nan 8.270 nan 0.000 0.473 106 P HA 0.041 nan 4.420 nan 0.000 0.264 106 P C 0.619 177.921 177.300 0.002 0.000 1.193 106 P CA 1.395 64.510 63.100 0.025 0.000 0.763 106 P CB 0.791 32.504 31.700 0.022 0.000 0.810 107 G N 2.968 111.772 108.800 0.006 0.000 2.184 107 G HA2 -0.226 3.735 3.960 0.002 0.000 0.264 107 G HA3 -0.226 3.735 3.960 0.002 0.000 0.264 107 G C 0.915 175.816 174.900 0.001 0.000 0.975 107 G CA 0.536 45.634 45.100 -0.002 0.000 0.642 107 G HN 1.045 nan 8.290 nan 0.000 0.536 108 G N -1.272 107.536 108.800 0.012 0.000 2.179 108 G HA2 0.169 4.130 3.960 0.002 0.000 0.257 108 G HA3 0.169 4.130 3.960 0.002 0.000 0.257 108 G C 0.659 175.579 174.900 0.033 0.000 1.010 108 G CA 1.862 46.995 45.100 0.055 0.000 0.736 108 G HN 2.653 nan 8.290 nan 0.000 0.513 109 T N -3.346 111.168 114.554 -0.066 0.000 2.901 109 T HA 0.951 5.302 4.350 0.002 0.000 0.293 109 T C 0.822 175.408 174.700 -0.189 0.000 1.084 109 T CA 0.508 62.529 62.100 -0.132 0.000 1.008 109 T CB 2.406 71.224 68.868 -0.084 0.000 1.170 109 T HN 2.277 nan 8.240 nan 0.000 0.509 110 G N 1.123 109.794 108.800 -0.216 0.000 2.632 110 G HA2 -0.034 3.927 3.960 0.002 0.000 0.224 110 G HA3 -0.034 3.927 3.960 0.002 0.000 0.224 110 G C -0.144 174.573 174.900 -0.304 0.000 1.341 110 G CA -0.364 44.619 45.100 -0.195 0.000 0.880 110 G HN 1.225 nan 8.290 nan 0.000 0.566 111 S N -0.150 115.432 115.700 -0.198 0.000 2.576 111 S HA 0.543 5.014 4.470 0.002 0.000 0.276 111 S C 0.051 174.534 174.600 -0.195 0.000 1.339 111 S CA -0.093 58.008 58.200 -0.165 0.000 1.039 111 S CB 0.335 63.521 63.200 -0.023 0.000 0.902 111 S HN 0.515 nan 8.310 nan 0.000 0.516 112 F N 2.096 122.076 119.950 0.051 0.000 2.438 112 F HA 0.250 4.779 4.527 0.003 0.000 0.356 112 F C 0.990 176.952 175.800 0.269 0.000 1.099 112 F CA -0.253 57.826 58.000 0.132 0.000 1.185 112 F CB 0.450 39.436 39.000 -0.024 0.000 1.115 112 F HN 0.421 nan 8.300 nan 0.000 0.526 113 Q N 2.709 122.797 119.800 0.481 0.000 2.325 113 Q HA 0.617 4.958 4.340 0.002 0.000 0.262 113 Q C -0.245 175.988 176.000 0.389 0.000 0.968 113 Q CA -1.005 55.021 55.803 0.372 0.000 0.877 113 Q CB 1.807 30.674 28.738 0.214 0.000 1.253 113 Q HN 0.764 nan 8.270 nan 0.000 0.448 114 A N 2.434 125.425 122.820 0.286 0.000 2.540 114 A HA 0.306 4.628 4.320 0.002 0.000 0.239 114 A C -0.321 177.235 177.584 -0.046 0.000 1.061 114 A CA -0.043 51.916 52.037 -0.131 0.000 0.758 114 A CB 0.474 19.391 19.000 -0.137 0.000 0.991 114 A HN 0.525 nan 8.150 nan 0.000 0.502 115 V N 2.969 122.828 119.914 -0.092 0.000 2.925 115 V HA 0.390 4.511 4.120 0.002 0.000 0.311 115 V C -0.981 175.151 176.094 0.062 0.000 1.104 115 V CA -0.900 61.419 62.300 0.031 0.000 0.954 115 V CB 2.164 34.050 31.823 0.103 0.000 1.022 115 V HN 1.008 nan 8.190 nan 0.000 0.427 116 D N 3.222 123.658 120.400 0.060 0.000 2.357 116 D HA 0.388 5.030 4.640 0.002 0.000 0.242 116 D C -0.840 175.551 176.300 0.151 0.000 1.153 116 D CA 0.706 54.742 54.000 0.060 0.000 0.918 116 D CB 1.038 41.828 40.800 -0.016 0.000 1.181 116 D HN 0.619 nan 8.370 nan 0.000 0.435 117 Y N -1.641 118.673 120.300 0.023 0.000 2.609 117 Y HA 0.609 5.159 4.550 0.001 0.000 0.342 117 Y C -1.328 174.552 175.900 -0.033 0.000 1.058 117 Y CA -1.260 56.824 58.100 -0.026 0.000 1.055 117 Y CB 1.155 39.597 38.460 -0.029 0.000 1.292 117 Y HN 0.142 nan 8.280 nan 0.000 0.476 118 N N 1.362 120.057 118.700 -0.009 0.000 2.249 118 N HA 0.514 5.256 4.740 0.002 0.000 0.296 118 N C -1.655 173.862 175.510 0.012 0.000 1.051 118 N CA -0.678 52.323 53.050 -0.081 0.000 0.815 118 N CB 2.390 40.827 38.487 -0.083 0.000 1.487 118 N HN 0.631 nan 8.380 nan 0.000 0.475 119 I N 1.701 122.281 120.570 0.016 0.000 2.363 119 I HA 0.065 4.236 4.170 0.002 0.000 0.292 119 I C 1.346 177.439 176.117 -0.040 0.000 1.075 119 I CA 0.032 61.334 61.300 0.002 0.000 1.333 119 I CB 0.554 38.580 38.000 0.044 0.000 1.415 119 I HN 0.757 nan 8.210 nan 0.000 0.502 120 T N 1.775 116.288 114.554 -0.069 0.000 3.065 120 T HA 0.127 4.479 4.350 0.002 0.000 0.252 120 T C 0.436 175.101 174.700 -0.057 0.000 1.099 120 T CA 0.065 62.126 62.100 -0.066 0.000 1.063 120 T CB 0.288 69.107 68.868 -0.082 0.000 0.948 120 T HN 0.638 nan 8.240 nan 0.000 0.506 121 Q N -0.257 119.508 119.800 -0.058 0.000 2.594 121 Q HA 0.414 4.755 4.340 0.002 0.000 0.278 121 Q C -2.075 173.898 176.000 -0.044 0.000 0.961 121 Q CA -0.845 54.929 55.803 -0.047 0.000 0.844 121 Q CB 1.600 30.307 28.738 -0.052 0.000 1.475 121 Q HN 0.201 nan 8.270 nan 0.000 0.389 122 K N 0.650 121.033 120.400 -0.029 0.000 2.259 122 K HA 0.842 5.163 4.320 0.002 0.000 0.249 122 K C -0.511 176.076 176.600 -0.022 0.000 0.942 122 K CA -0.649 55.625 56.287 -0.021 0.000 0.816 122 K CB 2.118 34.616 32.500 -0.004 0.000 1.155 122 K HN 0.725 nan 8.250 nan 0.000 0.428 123 G N 0.098 108.887 108.800 -0.019 0.000 2.947 123 G HA2 0.608 4.570 3.960 0.002 0.000 0.293 123 G HA3 0.608 4.570 3.960 0.002 0.000 0.293 123 G C -1.323 173.579 174.900 0.004 0.000 1.243 123 G CA -0.407 44.683 45.100 -0.017 0.000 0.802 123 G HN 0.408 nan 8.290 nan 0.000 0.560 124 T N 0.724 115.284 114.554 0.010 0.000 2.993 124 T HA 0.598 4.950 4.350 0.002 0.000 0.312 124 T C -1.321 173.410 174.700 0.052 0.000 1.115 124 T CA -0.602 61.518 62.100 0.034 0.000 1.027 124 T CB 2.107 70.991 68.868 0.027 0.000 1.116 124 T HN 0.859 nan 8.240 nan 0.000 0.464 125 D N -0.383 120.069 120.400 0.087 0.000 2.801 125 D HA 0.346 4.987 4.640 0.002 0.000 0.277 125 D C 1.425 177.778 176.300 0.089 0.000 1.125 125 D CA -0.370 53.694 54.000 0.107 0.000 1.102 125 D CB -0.305 40.610 40.800 0.192 0.000 1.400 125 D HN 0.448 nan 8.370 nan 0.000 0.601 126 T N -2.818 111.786 114.554 0.082 0.000 3.025 126 T HA -0.069 4.282 4.350 0.002 0.000 0.270 126 T C 0.634 175.380 174.700 0.077 0.000 1.126 126 T CA 0.739 62.876 62.100 0.063 0.000 1.105 126 T CB -0.479 68.415 68.868 0.043 0.000 0.884 126 T HN 0.333 nan 8.240 nan 0.000 0.522 127 N N 1.121 119.883 118.700 0.104 0.000 2.236 127 N HA 0.361 5.103 4.740 0.002 0.000 0.196 127 N C 1.183 176.815 175.510 0.203 0.000 1.114 127 N CA 0.690 53.836 53.050 0.160 0.000 0.859 127 N CB 1.046 39.623 38.487 0.150 0.000 0.982 127 N HN 0.691 nan 8.380 nan 0.000 0.493 128 G N 0.267 109.141 108.800 0.124 0.000 2.443 128 G HA2 -0.236 3.726 3.960 0.002 0.000 0.209 128 G HA3 -0.236 3.726 3.960 0.002 0.000 0.209 128 G C -0.633 174.309 174.900 0.071 0.000 1.176 128 G CA -0.540 44.607 45.100 0.078 0.000 1.074 128 G HN 0.111 nan 8.290 nan 0.000 0.577 129 T N 1.732 116.312 114.554 0.043 0.000 2.934 129 T HA 0.478 4.830 4.350 0.002 0.000 0.306 129 T C 0.895 175.640 174.700 0.074 0.000 1.042 129 T CA 1.236 63.363 62.100 0.045 0.000 1.145 129 T CB 0.573 69.459 68.868 0.030 0.000 0.982 129 T HN 1.469 nan 8.240 nan 0.000 0.544 130 T N 1.158 115.747 114.554 0.058 0.000 2.912 130 T HA 0.749 5.100 4.350 0.002 0.000 0.288 130 T C -0.680 174.026 174.700 0.009 0.000 1.030 130 T CA -1.090 61.046 62.100 0.059 0.000 1.020 130 T CB 0.855 69.752 68.868 0.049 0.000 1.056 130 T HN 0.405 nan 8.240 nan 0.000 0.480 131 L N 1.728 122.942 121.223 -0.015 0.000 2.385 131 L HA 0.507 4.849 4.340 0.002 0.000 0.273 131 L C -1.024 175.769 176.870 -0.128 0.000 0.990 131 L CA -1.125 53.674 54.840 -0.069 0.000 0.821 131 L CB 2.060 44.060 42.059 -0.099 0.000 1.279 131 L HN 0.632 nan 8.230 nan 0.000 0.412 132 D N 3.937 124.250 120.400 -0.144 0.000 2.313 132 D HA 0.481 5.123 4.640 0.002 0.000 0.239 132 D C -0.347 175.778 176.300 -0.291 0.000 1.142 132 D CA 0.202 54.076 54.000 -0.211 0.000 0.847 132 D CB 1.700 42.409 40.800 -0.150 0.000 1.082 132 D HN 0.248 nan 8.370 nan 0.000 0.480 133 I N 1.837 122.072 120.570 -0.559 0.000 2.362 133 I HA 0.446 4.618 4.170 0.002 0.000 0.289 133 I C 0.021 175.746 176.117 -0.653 0.000 0.994 133 I CA -0.826 60.074 61.300 -0.667 0.000 1.158 133 I CB 1.627 38.983 38.000 -1.074 0.000 1.315 133 I HN 0.275 nan 8.210 nan 0.000 0.451 134 A N 8.231 130.869 122.820 -0.304 0.000 2.304 134 A HA 0.862 5.184 4.320 0.002 0.000 0.323 134 A C -0.589 176.932 177.584 -0.104 0.000 1.195 134 A CA -0.397 51.530 52.037 -0.183 0.000 0.826 134 A CB 0.584 19.516 19.000 -0.114 0.000 1.184 134 A HN 0.686 nan 8.150 nan 0.000 0.496 135 I N 1.695 122.233 120.570 -0.054 0.000 2.534 135 I HA 0.212 4.383 4.170 0.002 0.000 0.288 135 I C -0.042 176.093 176.117 0.030 0.000 1.077 135 I CA -0.425 60.880 61.300 0.008 0.000 1.051 135 I CB 2.389 40.405 38.000 0.028 0.000 1.234 135 I HN 0.532 nan 8.210 nan 0.000 0.425 136 S N 6.654 122.374 115.700 0.033 0.000 2.528 136 S HA 0.525 4.997 4.470 0.002 0.000 0.277 136 S C -0.225 174.406 174.600 0.052 0.000 1.297 136 S CA -0.403 57.818 58.200 0.034 0.000 1.052 136 S CB 0.434 63.650 63.200 0.027 0.000 0.917 136 S HN 0.301 nan 8.310 nan 0.000 0.492 137 L N 4.834 126.086 121.223 0.050 0.000 2.346 137 L HA 0.421 4.762 4.340 0.002 0.000 0.274 137 L C -1.351 175.547 176.870 0.047 0.000 1.007 137 L CA -2.099 52.776 54.840 0.057 0.000 0.818 137 L CB 1.556 43.649 42.059 0.057 0.000 1.284 137 L HN 0.410 nan 8.230 nan 0.000 0.424 138 P HA -0.040 nan 4.420 nan 0.000 0.222 138 P C 0.429 177.748 177.300 0.032 0.000 1.153 138 P CA 0.921 64.045 63.100 0.039 0.000 0.798 138 P CB 0.456 32.181 31.700 0.042 0.000 0.796 139 T N -2.480 112.094 114.554 0.033 0.000 2.840 139 T HA 0.280 4.632 4.350 0.002 0.000 0.317 139 T C 0.696 175.409 174.700 0.022 0.000 1.401 139 T CA -0.584 61.530 62.100 0.023 0.000 1.028 139 T CB 1.143 70.022 68.868 0.017 0.000 1.317 139 T HN -0.338 nan 8.240 nan 0.000 0.495 140 V N 2.479 122.398 119.914 0.008 0.000 2.626 140 V HA 0.019 4.141 4.120 0.002 0.000 0.252 140 V C 1.707 177.802 176.094 0.002 0.000 1.067 140 V CA 1.589 63.888 62.300 -0.001 0.000 1.081 140 V CB -0.843 30.959 31.823 -0.034 0.000 0.686 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 N N 1.466 120.168 118.700 0.002 0.000 3.027 141 N HA 0.029 4.771 4.740 0.002 0.000 0.309 141 N C -0.599 174.921 175.510 0.017 0.000 1.222 141 N CA 0.367 53.419 53.050 0.004 0.000 1.187 141 N CB -0.303 38.184 38.487 -0.000 0.000 1.458 141 N HN 0.325 nan 8.380 nan 0.000 0.535 142 S N 1.678 117.394 115.700 0.027 0.000 2.536 142 S HA 0.448 4.919 4.470 0.002 0.000 0.271 142 S C -0.765 173.873 174.600 0.063 0.000 1.134 142 S CA -0.777 57.453 58.200 0.051 0.000 0.897 142 S CB 1.071 64.311 63.200 0.067 0.000 1.094 142 S HN 0.167 nan 8.310 nan 0.000 0.473 143 I N 3.088 123.713 120.570 0.092 0.000 2.396 143 I HA 0.392 4.563 4.170 0.002 0.000 0.292 143 I C -0.348 175.908 176.117 0.231 0.000 0.999 143 I CA -0.393 60.986 61.300 0.132 0.000 1.310 143 I CB 1.046 39.119 38.000 0.121 0.000 1.404 143 I HN 0.586 nan 8.210 nan 0.000 0.496 144 I N 6.430 127.127 120.570 0.213 0.000 2.321 144 I HA 0.330 4.501 4.170 0.002 0.000 0.291 144 I C 0.515 176.811 176.117 0.298 0.000 0.998 144 I CA -0.590 60.864 61.300 0.256 0.000 1.227 144 I CB 1.051 39.131 38.000 0.134 0.000 1.368 144 I HN 0.465 nan 8.210 nan 0.000 0.466 145 R N 4.933 125.646 120.500 0.354 0.000 2.297 145 R HA 0.642 4.983 4.340 0.002 0.000 0.308 145 R C -0.312 176.015 176.300 0.044 0.000 1.029 145 R CA -0.351 55.805 56.100 0.093 0.000 0.929 145 R CB 1.297 31.472 30.300 -0.208 0.000 1.046 145 R HN 0.828 nan 8.270 nan 0.000 0.461 146 G N 1.260 109.751 108.800 -0.515 0.000 2.482 146 G HA2 0.452 4.414 3.960 0.002 0.000 0.317 146 G HA3 0.452 4.414 3.960 0.002 0.000 0.317 146 G C -1.249 173.135 174.900 -0.859 0.000 1.241 146 G CA -0.553 44.071 45.100 -0.793 0.000 0.967 146 G HN 0.657 nan 8.290 nan 0.000 0.482 147 S N 0.394 115.831 115.700 -0.439 0.000 2.569 147 S HA 0.857 5.328 4.470 0.002 0.000 0.280 147 S C -0.432 174.118 174.600 -0.083 0.000 1.111 147 S CA -0.707 57.369 58.200 -0.207 0.000 0.887 147 S CB 1.969 65.133 63.200 -0.059 0.000 1.095 147 S HN 1.406 nan 8.310 nan 0.000 0.476 148 M N 0.703 120.333 119.600 0.049 0.000 2.643 148 M HA 0.625 5.106 4.480 0.002 0.000 0.276 148 M C -2.064 174.305 176.300 0.115 0.000 1.200 148 M CA -0.898 54.443 55.300 0.069 0.000 0.863 148 M CB 1.298 34.010 32.600 0.187 0.000 1.711 148 M HN 0.596 nan 8.290 nan 0.000 0.492 149 F N 1.869 121.783 119.950 -0.061 0.000 2.396 149 F HA 0.686 5.212 4.527 -0.001 0.000 0.343 149 F C -1.098 174.703 175.800 0.001 0.000 1.104 149 F CA -0.317 57.666 58.000 -0.028 0.000 1.161 149 F CB 1.357 40.328 39.000 -0.049 0.000 1.146 149 F HN 0.366 nan 8.300 nan 0.000 0.522 150 V N 7.460 127.000 119.914 -0.624 0.000 2.334 150 V HA 0.164 4.285 4.120 0.002 0.000 0.281 150 V C 0.603 176.316 176.094 -0.635 0.000 1.016 150 V CA -0.475 61.581 62.300 -0.407 0.000 0.832 150 V CB 1.086 32.772 31.823 -0.228 0.000 0.999 150 V HN 0.875 nan 8.190 nan 0.000 0.439 151 E N 5.404 125.455 120.200 -0.249 0.000 2.033 151 E HA -0.171 4.180 4.350 0.002 0.000 0.199 151 E C -0.544 176.018 176.600 -0.063 0.000 1.011 151 E CA 1.797 58.166 56.400 -0.051 0.000 0.815 151 E CB -0.587 29.206 29.700 0.156 0.000 0.755 151 E HN 0.675 nan 8.360 nan 0.000 0.451 152 P HA -0.124 nan 4.420 nan 0.000 0.222 152 P C 1.089 178.335 177.300 -0.089 0.000 1.147 152 P CA 1.333 64.407 63.100 -0.042 0.000 0.790 152 P CB 0.034 31.697 31.700 -0.062 0.000 0.780 153 M N -1.600 117.905 119.600 -0.158 0.000 2.447 153 M HA 0.151 4.632 4.480 0.002 0.000 0.264 153 M C 1.297 177.506 176.300 -0.152 0.000 1.095 153 M CA 1.048 56.254 55.300 -0.157 0.000 1.125 153 M CB -0.583 31.907 32.600 -0.184 0.000 1.389 153 M HN 0.013 nan 8.290 nan 0.000 0.459 154 G N 3.000 111.672 108.800 -0.213 0.000 2.225 154 G HA2 -0.289 3.672 3.960 0.002 0.000 0.267 154 G HA3 -0.289 3.672 3.960 0.002 0.000 0.267 154 G C 0.037 174.920 174.900 -0.029 0.000 1.024 154 G CA 0.869 45.932 45.100 -0.061 0.000 0.784 154 G HN 0.612 nan 8.290 nan 0.000 0.507 155 R N -1.391 118.907 120.500 -0.336 0.000 2.712 155 R HA 0.608 4.950 4.340 0.002 0.000 0.272 155 R C -0.294 175.884 176.300 -0.205 0.000 1.032 155 R CA -0.629 55.429 56.100 -0.070 0.000 0.874 155 R CB 0.721 31.022 30.300 0.002 0.000 1.256 155 R HN 0.386 nan 8.270 nan 0.000 0.468 156 E N 1.439 121.699 120.200 0.099 0.000 2.349 156 E HA 0.457 4.809 4.350 0.002 0.000 0.265 156 E C -0.279 176.338 176.600 0.029 0.000 1.064 156 E CA -0.984 55.473 56.400 0.095 0.000 0.886 156 E CB 1.712 31.512 29.700 0.167 0.000 1.036 156 E HN 0.513 nan 8.360 nan 0.000 0.413 157 V N -0.704 119.236 119.914 0.043 0.000 3.001 157 V HA 0.756 4.877 4.120 0.002 0.000 0.314 157 V C -0.697 175.421 176.094 0.040 0.000 1.099 157 V CA -0.954 61.387 62.300 0.068 0.000 0.989 157 V CB 1.811 33.706 31.823 0.120 0.000 1.040 157 V HN 0.589 nan 8.190 nan 0.000 0.434 158 V N 3.561 123.468 119.914 -0.012 0.000 2.686 158 V HA 0.773 4.895 4.120 0.002 0.000 0.306 158 V C -0.600 175.340 176.094 -0.255 0.000 1.065 158 V CA -0.276 61.873 62.300 -0.252 0.000 0.894 158 V CB 1.223 32.834 31.823 -0.354 0.000 1.004 158 V HN 1.146 nan 8.190 nan 0.000 0.424 159 F N 2.516 122.190 119.950 -0.460 0.000 2.692 159 F HA 0.913 5.441 4.527 0.002 0.000 0.320 159 F C -1.804 173.594 175.800 -0.670 0.000 1.123 159 F CA -1.495 56.213 58.000 -0.486 0.000 0.961 159 F CB 1.598 40.513 39.000 -0.142 0.000 1.383 159 F HN 0.338 nan 8.300 nan 0.000 0.483 160 Y N 1.231 121.667 120.300 0.227 0.000 2.462 160 Y HA 0.782 5.334 4.550 0.004 0.000 0.346 160 Y C -0.779 175.203 175.900 0.137 0.000 0.976 160 Y CA -1.217 56.944 58.100 0.102 0.000 1.044 160 Y CB 2.025 40.495 38.460 0.016 0.000 1.230 160 Y HN 0.528 nan 8.280 nan 0.000 0.455 161 L N 2.634 123.981 121.223 0.206 0.000 2.388 161 L HA 0.881 5.222 4.340 0.002 0.000 0.264 161 L C -0.688 176.202 176.870 0.034 0.000 0.998 161 L CA -0.829 54.047 54.840 0.059 0.000 0.817 161 L CB 2.507 44.481 42.059 -0.142 0.000 1.338 161 L HN 0.793 nan 8.230 nan 0.000 0.414 162 S N 0.411 116.116 115.700 0.009 0.000 2.547 162 S HA 0.824 5.296 4.470 0.002 0.000 0.270 162 S C -0.991 173.615 174.600 0.010 0.000 1.150 162 S CA -0.807 57.400 58.200 0.012 0.000 0.850 162 S CB 1.889 65.095 63.200 0.010 0.000 1.118 162 S HN 0.780 nan 8.310 nan 0.000 0.461 163 A N 1.483 124.312 122.820 0.015 0.000 2.301 163 A HA 0.888 5.209 4.320 0.002 0.000 0.298 163 A C 0.430 178.015 177.584 0.002 0.000 1.185 163 A CA -0.053 51.994 52.037 0.018 0.000 0.830 163 A CB 0.317 19.331 19.000 0.024 0.000 1.112 163 A HN 1.890 nan 8.150 nan 0.000 0.508 164 S N 1.248 116.951 115.700 0.005 0.000 2.880 164 S HA 0.615 5.086 4.470 0.002 0.000 0.308 164 S C -0.504 174.094 174.600 -0.003 0.000 1.195 164 S CA -0.383 57.812 58.200 -0.008 0.000 0.866 164 S CB 0.170 63.369 63.200 -0.002 0.000 1.254 164 S HN 0.850 nan 8.310 nan 0.000 0.571 165 E N 0.754 120.950 120.200 -0.006 0.000 2.197 165 E HA -0.160 4.191 4.350 0.002 0.000 0.184 165 E C -0.789 175.821 176.600 0.016 0.000 1.439 165 E CA 0.303 56.707 56.400 0.007 0.000 0.688 165 E CB -1.698 28.015 29.700 0.022 0.000 1.090 165 E HN 0.461 nan 8.360 nan 0.000 0.341 166 L N 1.531 122.743 121.223 -0.019 0.000 2.453 166 L HA 0.223 4.564 4.340 0.002 0.000 0.272 166 L C 0.617 177.547 176.870 0.100 0.000 1.182 166 L CA 0.070 54.906 54.840 -0.007 0.000 0.858 166 L CB 0.205 42.120 42.059 -0.241 0.000 1.120 166 L HN 0.192 nan 8.230 nan 0.000 0.474 167 I N 2.407 123.091 120.570 0.189 0.000 2.378 167 I HA 0.118 4.289 4.170 0.002 0.000 0.291 167 I C 0.820 177.096 176.117 0.264 0.000 0.992 167 I CA -0.189 61.219 61.300 0.180 0.000 1.154 167 I CB 1.699 39.775 38.000 0.127 0.000 1.315 167 I HN 0.540 nan 8.210 nan 0.000 0.448 168 Q N 4.042 123.962 119.800 0.200 0.000 2.135 168 Q HA -0.066 4.275 4.340 0.002 0.000 0.204 168 Q C 0.563 176.581 176.000 0.031 0.000 0.981 168 Q CA 1.763 57.651 55.803 0.140 0.000 0.856 168 Q CB 0.173 28.963 28.738 0.086 0.000 0.902 168 Q HN 0.450 nan 8.270 nan 0.000 0.425 169 K N 0.092 120.525 120.400 0.055 0.000 2.367 169 K HA 0.080 4.402 4.320 0.002 0.000 0.263 169 K C -1.473 175.173 176.600 0.076 0.000 1.000 169 K CA -0.709 55.600 56.287 0.037 0.000 0.891 169 K CB 0.467 32.974 32.500 0.012 0.000 1.117 169 K HN 0.108 nan 8.250 nan 0.000 0.443 170 Y N 2.479 122.775 120.300 -0.007 0.000 2.442 170 Y HA 0.080 4.631 4.550 0.002 0.000 0.330 170 Y C -0.726 175.176 175.900 0.003 0.000 1.129 170 Y CA 0.694 58.801 58.100 0.012 0.000 1.365 170 Y CB 0.891 39.356 38.460 0.009 0.000 1.233 170 Y HN 0.405 nan 8.280 nan 0.000 0.529 171 S N 4.251 119.477 115.700 -0.791 0.000 2.605 171 S HA 0.814 5.285 4.470 0.002 0.000 0.308 171 S C -0.334 173.718 174.600 -0.914 0.000 1.113 171 S CA -0.063 57.756 58.200 -0.635 0.000 1.049 171 S CB 1.148 64.174 63.200 -0.290 0.000 1.001 171 S HN 1.250 nan 8.310 nan 0.000 0.480 172 G N 2.384 110.782 108.800 -0.670 0.000 2.359 172 G HA2 0.105 4.066 3.960 0.002 0.000 0.293 172 G HA3 0.105 4.066 3.960 0.002 0.000 0.293 172 G C -0.807 174.100 174.900 0.012 0.000 1.300 172 G CA -0.595 44.295 45.100 -0.350 0.000 0.888 172 G HN 0.560 nan 8.290 nan 0.000 0.541 173 N N -0.679 118.088 118.700 0.111 0.000 2.204 173 N HA 0.140 4.881 4.740 0.002 0.000 0.219 173 N C 0.589 176.161 175.510 0.104 0.000 1.151 173 N CA -0.213 52.895 53.050 0.096 0.000 0.867 173 N CB 0.274 38.772 38.487 0.017 0.000 1.043 173 N HN 0.559 nan 8.380 nan 0.000 0.516 174 M N 0.988 120.697 119.600 0.183 0.000 2.240 174 M HA 0.228 4.710 4.480 0.002 0.000 0.333 174 M C -0.044 176.237 176.300 -0.032 0.000 1.110 174 M CA 0.039 55.353 55.300 0.024 0.000 1.173 174 M CB 1.139 33.710 32.600 -0.049 0.000 1.458 174 M HN -0.054 nan 8.290 nan 0.000 0.458 175 L N 2.192 123.374 121.223 -0.067 0.000 2.272 175 L HA 0.481 4.823 4.340 0.002 0.000 0.289 175 L C 0.202 177.015 176.870 -0.095 0.000 1.032 175 L CA -0.871 53.931 54.840 -0.063 0.000 0.810 175 L CB 1.303 43.334 42.059 -0.047 0.000 1.205 175 L HN 0.761 nan 8.230 nan 0.000 0.422 176 A N 2.964 125.727 122.820 -0.095 0.000 2.488 176 A HA 0.181 4.502 4.320 0.002 0.000 0.249 176 A C 0.708 178.250 177.584 -0.070 0.000 1.083 176 A CA -0.150 51.828 52.037 -0.099 0.000 0.768 176 A CB 0.496 19.444 19.000 -0.088 0.000 1.017 176 A HN 0.791 nan 8.150 nan 0.000 0.496 177 Q N 1.459 121.217 119.800 -0.069 0.000 2.392 177 Q HA 0.087 4.428 4.340 0.002 0.000 0.219 177 Q C 1.225 177.201 176.000 -0.040 0.000 0.895 177 Q CA 0.697 56.468 55.803 -0.052 0.000 0.929 177 Q CB 0.275 28.980 28.738 -0.055 0.000 1.077 177 Q HN 0.795 nan 8.270 nan 0.000 0.532 178 L N -1.021 120.178 121.223 -0.039 0.000 2.638 178 L HA 0.292 4.633 4.340 0.002 0.000 0.195 178 L C 0.274 177.128 176.870 -0.025 0.000 1.065 178 L CA 0.298 55.122 54.840 -0.027 0.000 0.859 178 L CB 0.714 42.762 42.059 -0.020 0.000 1.269 178 L HN -0.098 nan 8.230 nan 0.000 0.484 179 V N 0.189 120.083 119.914 -0.032 0.000 2.630 179 V HA 0.530 4.652 4.120 0.002 0.000 0.305 179 V C 0.249 176.322 176.094 -0.034 0.000 1.046 179 V CA -0.254 62.028 62.300 -0.031 0.000 0.934 179 V CB 1.414 33.218 31.823 -0.032 0.000 1.003 179 V HN 0.349 nan 8.190 nan 0.000 0.451 180 T N 0.000 114.537 114.554 -0.028 0.000 3.816 180 T HA 0.000 4.351 4.350 0.002 0.000 0.228 180 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 180 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658