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 2i9i_1_A DATA FIRST_RESID 51 DATA SEQUENCE ERMKTSSEHV TPLDFNYPIH IVQAPQNHHV VGILTPRIQV SDNLKPYIDK DATA SEQUENCE FQDALINQIQ TIFEKRGYQV LRFQDEKALN AQDKRKIFSV LDLKGWVGIL DATA SEQUENCE EDLKMNLKDP NNPNLDTLVD QSSGSVWFNF YEPESNRVVH DFAVEVGTFQ DATA SEQUENCE AMTYTYKHNN SGGLNSSNSI IHEYLEKNKE DAIHKILNRM YAVVMKKAVT DATA SEQUENCE ELTKENIDKY REAIDRMKGF K 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.680 176.600 0.132 0.000 1.382 51 E CA 0.000 56.477 56.400 0.129 0.000 0.976 51 E CB 0.000 29.866 29.700 0.277 0.000 0.812 52 R N 3.201 123.758 120.500 0.095 0.000 2.534 52 R HA 0.640 4.982 4.340 0.003 0.000 0.301 52 R C -1.117 175.227 176.300 0.073 0.000 0.961 52 R CA -0.369 55.779 56.100 0.080 0.000 0.871 52 R CB 1.246 31.575 30.300 0.048 0.000 1.170 52 R HN 0.536 nan 8.270 nan 0.000 0.446 53 M N 3.021 122.666 119.600 0.074 0.000 2.530 53 M HA 0.421 4.903 4.480 0.003 0.000 0.307 53 M C -0.557 175.772 176.300 0.048 0.000 1.161 53 M CA -0.893 54.444 55.300 0.062 0.000 0.903 53 M CB 2.660 35.301 32.600 0.068 0.000 1.711 53 M HN 0.352 nan 8.290 nan 0.000 0.451 54 K N 0.849 121.273 120.400 0.039 0.000 2.138 54 K HA 0.497 4.819 4.320 0.003 0.000 0.251 54 K C 0.049 176.672 176.600 0.039 0.000 1.015 54 K CA -0.252 56.056 56.287 0.034 0.000 0.917 54 K CB 1.004 33.520 32.500 0.026 0.000 1.021 54 K HN 0.768 nan 8.250 nan 0.000 0.485 55 T N -2.844 111.734 114.554 0.040 0.000 2.910 55 T HA 0.415 4.767 4.350 0.003 0.000 0.287 55 T C -0.464 174.259 174.700 0.039 0.000 1.050 55 T CA -0.900 61.223 62.100 0.037 0.000 1.011 55 T CB 1.764 70.655 68.868 0.038 0.000 1.195 55 T HN 0.336 nan 8.240 nan 0.000 0.540 56 S N -0.457 115.263 115.700 0.033 0.000 2.503 56 S HA 0.498 4.969 4.470 0.003 0.000 0.301 56 S C 0.968 175.587 174.600 0.031 0.000 1.087 56 S CA -0.314 57.910 58.200 0.041 0.000 1.042 56 S CB 1.258 64.496 63.200 0.063 0.000 1.043 56 S HN 0.924 nan 8.310 nan 0.000 0.489 57 S N 3.024 118.746 115.700 0.037 0.000 2.575 57 S HA 0.199 4.671 4.470 0.003 0.000 0.215 57 S C 0.842 175.460 174.600 0.031 0.000 0.966 57 S CA -0.004 58.214 58.200 0.029 0.000 0.911 57 S CB -0.105 63.112 63.200 0.028 0.000 0.780 57 S HN 0.741 nan 8.310 nan 0.000 0.514 58 E N 0.543 120.771 120.200 0.047 0.000 2.132 58 E HA 0.189 4.541 4.350 0.003 0.000 0.193 58 E C 0.197 176.862 176.600 0.108 0.000 0.951 58 E CA 0.463 56.901 56.400 0.063 0.000 0.843 58 E CB 0.195 29.930 29.700 0.058 0.000 0.807 58 E HN 0.646 nan 8.360 nan 0.000 0.467 59 H N -0.095 118.972 119.070 -0.006 0.000 2.658 59 H HA 0.355 4.913 4.556 0.003 0.000 0.337 59 H C -1.410 173.907 175.328 -0.019 0.000 1.009 59 H CA -0.870 55.173 56.048 -0.008 0.000 1.231 59 H CB 0.881 30.641 29.762 -0.003 0.000 1.508 59 H HN -0.195 nan 8.280 nan 0.000 0.517 60 V N 5.563 125.230 119.914 -0.412 0.000 2.455 60 V HA 0.116 4.238 4.120 0.003 0.000 0.273 60 V C 0.452 176.206 176.094 -0.565 0.000 1.045 60 V CA -0.324 61.735 62.300 -0.401 0.000 0.976 60 V CB 0.914 32.538 31.823 -0.331 0.000 0.993 60 V HN 0.932 nan 8.190 nan 0.000 0.475 61 T N 9.143 123.511 114.554 -0.310 0.000 2.831 61 T HA 0.117 4.469 4.350 0.003 0.000 0.291 61 T C -2.165 172.534 174.700 -0.001 0.000 0.981 61 T CA -0.342 61.677 62.100 -0.135 0.000 1.174 61 T CB 0.390 69.256 68.868 -0.003 0.000 0.929 61 T HN 0.492 nan 8.240 nan 0.000 0.532 62 P HA 0.129 nan 4.420 nan 0.000 0.269 62 P C 0.058 177.301 177.300 -0.095 0.000 1.209 62 P CA -0.392 62.708 63.100 -0.001 0.000 0.776 62 P CB 0.412 32.100 31.700 -0.019 0.000 0.876 63 L N 2.495 123.555 121.223 -0.272 0.000 2.485 63 L HA 0.102 4.443 4.340 0.003 0.000 0.275 63 L C 0.760 177.323 176.870 -0.512 0.000 1.207 63 L CA 0.881 55.377 54.840 -0.573 0.000 0.855 63 L CB -0.024 41.494 42.059 -0.901 0.000 1.114 63 L HN 0.374 nan 8.230 nan 0.000 0.485 64 D N 2.477 122.571 120.400 -0.510 0.000 2.517 64 D HA 0.205 4.847 4.640 0.003 0.000 0.263 64 D C -0.895 175.256 176.300 -0.248 0.000 1.233 64 D CA -0.371 53.449 54.000 -0.299 0.000 0.849 64 D CB 0.276 41.004 40.800 -0.119 0.000 1.261 64 D HN 0.054 nan 8.370 nan 0.000 0.516 65 F N 2.151 121.835 119.950 -0.444 0.000 2.626 65 F HA 0.358 4.886 4.527 0.002 0.000 0.353 65 F C 0.747 176.027 175.800 -0.866 0.000 1.230 65 F CA -0.778 56.570 58.000 -1.088 0.000 1.298 65 F CB -0.545 37.803 39.000 -1.086 0.000 1.670 65 F HN 0.172 nan 8.300 nan 0.000 0.633 66 N N 1.714 120.285 118.700 -0.215 0.000 2.493 66 N HA 0.103 4.845 4.740 0.003 0.000 0.279 66 N C -2.245 173.438 175.510 0.290 0.000 1.082 66 N CA -0.343 52.769 53.050 0.102 0.000 0.963 66 N CB 1.780 40.275 38.487 0.014 0.000 1.627 66 N HN 0.260 nan 8.380 nan 0.000 0.499 67 Y N 4.346 124.780 120.300 0.223 0.000 2.376 67 Y HA 0.487 5.039 4.550 0.003 0.000 0.326 67 Y C -2.400 173.503 175.900 0.005 0.000 0.970 67 Y CA -1.666 56.505 58.100 0.119 0.000 1.248 67 Y CB 1.444 39.964 38.460 0.100 0.000 1.117 67 Y HN 0.419 nan 8.280 nan 0.000 0.476 68 P HA 0.127 nan 4.420 nan 0.000 0.263 68 P C -0.821 176.150 177.300 -0.548 0.000 1.195 68 P CA 0.778 63.643 63.100 -0.393 0.000 0.762 68 P CB 0.467 31.959 31.700 -0.346 0.000 0.799 69 I N 4.314 124.628 120.570 -0.426 0.000 2.404 69 I HA 0.265 4.437 4.170 0.003 0.000 0.293 69 I C 0.369 176.216 176.117 -0.450 0.000 0.992 69 I CA -0.585 60.518 61.300 -0.328 0.000 1.149 69 I CB 1.199 39.146 38.000 -0.088 0.000 1.315 69 I HN 0.338 nan 8.210 nan 0.000 0.446 70 H N 7.766 126.826 119.070 -0.017 0.000 2.645 70 H HA 0.520 5.078 4.556 0.003 0.000 0.257 70 H C -0.813 174.503 175.328 -0.020 0.000 1.269 70 H CA -0.289 55.746 56.048 -0.022 0.000 1.409 70 H CB 0.907 30.649 29.762 -0.033 0.000 1.434 70 H HN 0.377 nan 8.280 nan 0.000 0.505 71 I N 2.209 122.815 120.570 0.061 0.000 2.499 71 I HA 0.143 4.315 4.170 0.003 0.000 0.288 71 I C 0.240 176.374 176.117 0.027 0.000 1.048 71 I CA -0.998 60.318 61.300 0.028 0.000 1.062 71 I CB 2.760 40.759 38.000 -0.002 0.000 1.238 71 I HN 0.069 nan 8.210 nan 0.000 0.426 72 V N 5.437 125.362 119.914 0.019 0.000 2.529 72 V HA -0.032 4.090 4.120 0.003 0.000 0.292 72 V C 0.514 176.613 176.094 0.009 0.000 1.028 72 V CA -0.063 62.245 62.300 0.013 0.000 1.074 72 V CB 0.987 32.813 31.823 0.004 0.000 0.958 72 V HN 0.716 nan 8.190 nan 0.000 0.481 73 Q N 4.437 124.245 119.800 0.012 0.000 2.292 73 Q HA 0.202 4.544 4.340 0.003 0.000 0.290 73 Q C 0.181 176.180 176.000 -0.002 0.000 1.161 73 Q CA 0.682 56.492 55.803 0.011 0.000 0.974 73 Q CB 0.170 28.916 28.738 0.015 0.000 1.136 73 Q HN 0.895 nan 8.270 nan 0.000 0.398 74 A N 6.564 129.379 122.820 -0.008 0.000 2.313 74 A HA 0.627 4.948 4.320 0.003 0.000 0.261 74 A C -2.121 175.437 177.584 -0.043 0.000 1.090 74 A CA -1.205 50.814 52.037 -0.030 0.000 0.807 74 A CB -0.175 18.800 19.000 -0.042 0.000 1.055 74 A HN 0.795 nan 8.150 nan 0.000 0.492 75 P HA 0.103 nan 4.420 nan 0.000 0.272 75 P C -0.882 176.349 177.300 -0.115 0.000 1.223 75 P CA -0.302 62.755 63.100 -0.072 0.000 0.784 75 P CB 0.348 32.003 31.700 -0.075 0.000 0.923 76 Q N 2.181 121.916 119.800 -0.108 0.000 2.262 76 Q HA -0.051 4.290 4.340 0.003 0.000 0.298 76 Q C 0.895 176.704 176.000 -0.318 0.000 1.083 76 Q CA 0.675 56.391 55.803 -0.145 0.000 0.962 76 Q CB -0.202 28.512 28.738 -0.039 0.000 1.104 76 Q HN 0.522 nan 8.270 nan 0.000 0.376 77 N N 1.157 119.680 118.700 -0.295 0.000 2.280 77 N HA -0.053 4.689 4.740 0.003 0.000 0.192 77 N C -0.361 175.087 175.510 -0.104 0.000 1.109 77 N CA 0.103 52.989 53.050 -0.274 0.000 0.855 77 N CB -0.029 38.267 38.487 -0.319 0.000 0.974 77 N HN 0.719 nan 8.380 nan 0.000 0.482 78 H N -3.018 116.064 119.070 0.021 0.000 3.179 78 H HA -0.206 4.352 4.556 0.004 0.000 0.250 78 H C -0.684 174.673 175.328 0.048 0.000 1.142 78 H CA 0.802 56.891 56.048 0.068 0.000 1.165 78 H CB -2.023 27.801 29.762 0.103 0.000 1.253 78 H HN 0.493 nan 8.280 nan 0.000 0.325 79 H N -0.288 118.814 119.070 0.054 0.000 2.511 79 H HA 0.479 5.037 4.556 0.003 0.000 0.346 79 H C -0.240 175.190 175.328 0.170 0.000 1.128 79 H CA -0.039 55.997 56.048 -0.020 0.000 1.342 79 H CB 1.677 31.217 29.762 -0.369 0.000 1.470 79 H HN 0.063 nan 8.280 nan 0.000 0.546 80 V N 4.575 124.680 119.914 0.319 0.000 2.540 80 V HA 0.518 4.640 4.120 0.003 0.000 0.302 80 V C -0.702 175.565 176.094 0.288 0.000 1.035 80 V CA -0.632 61.836 62.300 0.280 0.000 0.873 80 V CB 1.233 33.183 31.823 0.212 0.000 0.992 80 V HN 0.675 nan 8.190 nan 0.000 0.428 81 V N 4.091 124.128 119.914 0.205 0.000 2.881 81 V HA 1.046 5.168 4.120 0.003 0.000 0.316 81 V C 0.336 176.468 176.094 0.063 0.000 1.070 81 V CA -0.040 62.316 62.300 0.093 0.000 0.976 81 V CB 1.492 33.229 31.823 -0.142 0.000 1.038 81 V HN 1.073 nan 8.190 nan 0.000 0.446 82 G N 1.668 110.511 108.800 0.071 0.000 2.453 82 G HA2 0.760 4.722 3.960 0.003 0.000 0.323 82 G HA3 0.760 4.722 3.960 0.003 0.000 0.323 82 G C -1.131 173.841 174.900 0.119 0.000 1.198 82 G CA -0.877 44.366 45.100 0.239 0.000 0.959 82 G HN 0.826 nan 8.290 nan 0.000 0.482 83 I N 1.438 122.116 120.570 0.180 0.000 2.466 83 I HA 0.295 4.467 4.170 0.003 0.000 0.289 83 I C -0.279 175.958 176.117 0.201 0.000 1.026 83 I CA -0.588 60.800 61.300 0.147 0.000 1.078 83 I CB 2.058 40.121 38.000 0.106 0.000 1.249 83 I HN 0.119 nan 8.210 nan 0.000 0.429 84 L N 4.404 125.740 121.223 0.188 0.000 2.399 84 L HA 0.368 4.710 4.340 0.003 0.000 0.266 84 L C 0.569 177.520 176.870 0.135 0.000 1.114 84 L CA -0.586 54.364 54.840 0.183 0.000 0.804 84 L CB 0.787 42.943 42.059 0.162 0.000 1.146 84 L HN 0.535 nan 8.230 nan 0.000 0.451 85 T N 2.794 117.420 114.554 0.119 0.000 2.871 85 T HA 0.090 4.442 4.350 0.003 0.000 0.296 85 T C -2.165 172.582 174.700 0.079 0.000 0.998 85 T CA -0.584 61.571 62.100 0.091 0.000 1.162 85 T CB 0.116 69.032 68.868 0.079 0.000 0.947 85 T HN 0.348 nan 8.240 nan 0.000 0.536 86 P HA 0.216 nan 4.420 nan 0.000 0.269 86 P C -0.252 177.074 177.300 0.045 0.000 1.215 86 P CA -0.330 62.797 63.100 0.044 0.000 0.780 86 P CB 0.521 32.243 31.700 0.037 0.000 0.898 87 R N 2.277 122.796 120.500 0.031 0.000 2.587 87 R HA 0.417 4.759 4.340 0.003 0.000 0.283 87 R C -0.490 175.837 176.300 0.045 0.000 1.472 87 R CA -0.341 55.783 56.100 0.040 0.000 1.578 87 R CB 0.054 30.377 30.300 0.038 0.000 1.130 87 R HN 0.466 nan 8.270 nan 0.000 0.602 88 I N 2.505 123.098 120.570 0.039 0.000 2.297 88 I HA 0.133 4.305 4.170 0.003 0.000 0.291 88 I C 0.337 176.470 176.117 0.026 0.000 1.033 88 I CA -0.457 60.861 61.300 0.030 0.000 1.253 88 I CB 1.197 39.193 38.000 -0.007 0.000 1.396 88 I HN 0.235 nan 8.210 nan 0.000 0.476 89 Q N 5.763 125.611 119.800 0.079 0.000 2.288 89 Q HA 0.523 4.864 4.340 0.003 0.000 0.254 89 Q C -0.452 175.473 176.000 -0.124 0.000 0.932 89 Q CA -0.508 55.340 55.803 0.074 0.000 0.902 89 Q CB 2.266 31.195 28.738 0.319 0.000 1.203 89 Q HN 0.623 nan 8.270 nan 0.000 0.415 90 V N -1.395 118.418 119.914 -0.168 0.000 3.102 90 V HA 0.670 4.791 4.120 0.003 0.000 0.312 90 V C -0.073 175.861 176.094 -0.267 0.000 1.135 90 V CA -1.139 60.996 62.300 -0.273 0.000 1.022 90 V CB 1.802 33.515 31.823 -0.183 0.000 1.056 90 V HN 0.875 nan 8.190 nan 0.000 0.436 91 S N 0.618 116.146 115.700 -0.287 0.000 2.584 91 S HA 0.134 4.606 4.470 0.003 0.000 0.270 91 S C 0.581 175.133 174.600 -0.079 0.000 1.346 91 S CA 0.241 58.335 58.200 -0.178 0.000 1.018 91 S CB 0.565 63.670 63.200 -0.159 0.000 0.899 91 S HN 0.834 nan 8.310 nan 0.000 0.542 92 D N 2.107 122.483 120.400 -0.041 0.000 2.133 92 D HA -0.179 4.463 4.640 0.003 0.000 0.195 92 D C 1.764 178.074 176.300 0.017 0.000 0.997 92 D CA 1.844 55.838 54.000 -0.009 0.000 0.840 92 D CB -0.679 40.120 40.800 -0.001 0.000 0.947 92 D HN 0.857 nan 8.370 nan 0.000 0.452 93 N N 0.669 119.386 118.700 0.028 0.000 2.430 93 N HA -0.160 4.582 4.740 0.003 0.000 0.186 93 N C 1.575 177.185 175.510 0.166 0.000 1.032 93 N CA 0.654 53.755 53.050 0.084 0.000 0.893 93 N CB -0.754 37.777 38.487 0.074 0.000 0.957 93 N HN 0.293 nan 8.380 nan 0.000 0.442 94 L N -0.934 120.351 121.223 0.104 0.000 2.616 94 L HA 0.232 4.574 4.340 0.003 0.000 0.229 94 L C 1.862 178.819 176.870 0.146 0.000 1.110 94 L CA -0.027 54.914 54.840 0.170 0.000 0.884 94 L CB 0.005 42.060 42.059 -0.008 0.000 1.115 94 L HN 0.047 nan 8.230 nan 0.000 0.481 95 K N 0.888 121.324 120.400 0.059 0.000 2.103 95 K HA -0.156 4.166 4.320 0.003 0.000 0.207 95 K C -0.506 176.079 176.600 -0.025 0.000 1.048 95 K CA 1.359 57.655 56.287 0.014 0.000 0.930 95 K CB -0.918 31.580 32.500 -0.003 0.000 0.716 95 K HN 0.266 nan 8.250 nan 0.000 0.444 96 P HA -0.124 nan 4.420 nan 0.000 0.225 96 P C 0.360 177.428 177.300 -0.387 0.000 1.148 96 P CA 1.189 64.097 63.100 -0.320 0.000 0.779 96 P CB 0.088 31.460 31.700 -0.546 0.000 0.780 97 Y N -2.677 117.664 120.300 0.068 0.000 2.483 97 Y HA 0.194 4.746 4.550 0.003 0.000 0.258 97 Y C 1.957 177.946 175.900 0.150 0.000 1.083 97 Y CA -0.435 57.744 58.100 0.132 0.000 1.283 97 Y CB -0.635 37.914 38.460 0.147 0.000 1.178 97 Y HN -0.190 nan 8.280 nan 0.000 0.515 98 I N 0.865 121.550 120.570 0.191 0.000 2.286 98 I HA -0.248 3.923 4.170 0.003 0.000 0.248 98 I C 1.643 177.863 176.117 0.173 0.000 1.115 98 I CA 1.638 63.011 61.300 0.122 0.000 1.392 98 I CB -0.385 37.626 38.000 0.018 0.000 1.065 98 I HN 0.099 nan 8.210 nan 0.000 0.418 99 D N 0.578 121.061 120.400 0.137 0.000 2.104 99 D HA -0.252 4.390 4.640 0.003 0.000 0.194 99 D C 2.130 178.533 176.300 0.172 0.000 0.994 99 D CA 1.304 55.381 54.000 0.129 0.000 0.830 99 D CB -0.296 40.554 40.800 0.084 0.000 0.959 99 D HN 0.388 nan 8.370 nan 0.000 0.452 100 K N -0.254 120.278 120.400 0.221 0.000 2.063 100 K HA -0.179 4.143 4.320 0.003 0.000 0.208 100 K C 2.209 179.008 176.600 0.332 0.000 1.048 100 K CA 0.867 57.328 56.287 0.289 0.000 0.928 100 K CB -0.307 32.408 32.500 0.358 0.000 0.713 100 K HN 0.044 nan 8.250 nan 0.000 0.442 101 F N 1.908 121.907 119.950 0.082 0.000 2.046 101 F HA -0.253 4.275 4.527 0.003 0.000 0.297 101 F C 2.427 178.212 175.800 -0.025 0.000 1.123 101 F CA 1.752 59.582 58.000 -0.283 0.000 1.199 101 F CB -0.109 38.687 39.000 -0.339 0.000 0.972 101 F HN 0.133 nan 8.300 nan 0.000 0.474 102 Q N -0.175 119.806 119.800 0.301 0.000 2.084 102 Q HA -0.218 4.123 4.340 0.003 0.000 0.202 102 Q C 1.840 177.921 176.000 0.135 0.000 0.978 102 Q CA 1.712 57.642 55.803 0.213 0.000 0.844 102 Q CB -0.331 28.512 28.738 0.176 0.000 0.898 102 Q HN 0.427 nan 8.270 nan 0.000 0.426 103 D N 0.531 121.009 120.400 0.130 0.000 2.097 103 D HA -0.146 4.496 4.640 0.003 0.000 0.195 103 D C 1.773 178.137 176.300 0.108 0.000 0.989 103 D CA 1.422 55.486 54.000 0.108 0.000 0.827 103 D CB -0.300 40.561 40.800 0.101 0.000 0.966 103 D HN 0.261 nan 8.370 nan 0.000 0.456 104 A N 0.854 123.741 122.820 0.112 0.000 1.865 104 A HA -0.152 4.170 4.320 0.003 0.000 0.217 104 A C 2.392 180.099 177.584 0.204 0.000 1.191 104 A CA 1.007 53.122 52.037 0.130 0.000 0.623 104 A CB -0.918 18.106 19.000 0.040 0.000 0.826 104 A HN 0.208 nan 8.150 nan 0.000 0.444 105 L N -0.413 120.924 121.223 0.190 0.000 1.990 105 L HA -0.230 4.111 4.340 0.003 0.000 0.213 105 L C 2.534 179.470 176.870 0.109 0.000 1.072 105 L CA 1.358 56.242 54.840 0.074 0.000 0.755 105 L CB -0.539 41.505 42.059 -0.026 0.000 0.889 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 I N -0.134 120.508 120.570 0.120 0.000 2.226 106 I HA -0.258 3.914 4.170 0.003 0.000 0.245 106 I C 2.288 178.482 176.117 0.129 0.000 1.100 106 I CA 1.297 62.676 61.300 0.131 0.000 1.374 106 I CB -1.492 36.577 38.000 0.115 0.000 1.057 106 I HN 0.359 nan 8.210 nan 0.000 0.413 107 N N 0.914 119.683 118.700 0.115 0.000 2.069 107 N HA -0.194 4.548 4.740 0.003 0.000 0.191 107 N C 1.836 177.415 175.510 0.115 0.000 1.031 107 N CA 1.227 54.341 53.050 0.106 0.000 0.852 107 N CB -0.286 38.256 38.487 0.091 0.000 1.018 107 N HN 0.511 nan 8.380 nan 0.000 0.423 108 Q N 0.300 120.175 119.800 0.126 0.000 2.079 108 Q HA 0.020 4.362 4.340 0.003 0.000 0.200 108 Q C 2.254 178.314 176.000 0.100 0.000 0.974 108 Q CA 0.721 56.592 55.803 0.114 0.000 0.840 108 Q CB -0.039 28.782 28.738 0.137 0.000 0.898 108 Q HN 0.422 nan 8.270 nan 0.000 0.430 109 I N 0.884 121.527 120.570 0.122 0.000 2.226 109 I HA -0.334 3.837 4.170 0.003 0.000 0.245 109 I C 2.721 178.995 176.117 0.262 0.000 1.100 109 I CA 1.313 62.708 61.300 0.158 0.000 1.374 109 I CB -0.352 37.789 38.000 0.235 0.000 1.057 109 I HN 0.320 nan 8.210 nan 0.000 0.413 110 Q N 0.838 120.785 119.800 0.245 0.000 2.112 110 Q HA -0.284 4.058 4.340 0.003 0.000 0.206 110 Q C 2.176 178.311 176.000 0.224 0.000 0.987 110 Q CA 3.007 58.958 55.803 0.247 0.000 0.858 110 Q CB -0.179 28.650 28.738 0.153 0.000 0.905 110 Q HN 0.630 nan 8.270 nan 0.000 0.420 111 T N -1.570 113.074 114.554 0.149 0.000 2.915 111 T HA -0.091 4.261 4.350 0.003 0.000 0.269 111 T C 1.808 176.561 174.700 0.088 0.000 1.071 111 T CA 1.143 63.309 62.100 0.110 0.000 1.132 111 T CB -0.360 68.553 68.868 0.074 0.000 0.878 111 T HN 0.355 nan 8.240 nan 0.000 0.479 112 I N -0.258 120.342 120.570 0.049 0.000 2.179 112 I HA -0.052 4.120 4.170 0.003 0.000 0.242 112 I C 2.251 178.342 176.117 -0.043 0.000 1.088 112 I CA 1.513 62.774 61.300 -0.065 0.000 1.357 112 I CB -0.398 37.468 38.000 -0.224 0.000 1.051 112 I HN 0.152 nan 8.210 nan 0.000 0.409 113 F N 1.141 121.114 119.950 0.038 0.000 2.146 113 F HA -0.175 4.355 4.527 0.004 0.000 0.298 113 F C 2.538 178.463 175.800 0.209 0.000 1.096 113 F CA 1.452 59.506 58.000 0.090 0.000 1.275 113 F CB -0.460 38.568 39.000 0.045 0.000 1.008 113 F HN 0.048 nan 8.300 nan 0.000 0.480 114 E N 0.001 120.397 120.200 0.326 0.000 2.051 114 E HA -0.193 4.159 4.350 0.003 0.000 0.192 114 E C 2.151 178.840 176.600 0.148 0.000 0.991 114 E CA 0.966 57.498 56.400 0.220 0.000 0.799 114 E CB -0.103 29.693 29.700 0.159 0.000 0.748 114 E HN 0.146 nan 8.360 nan 0.000 0.449 115 K N 0.712 121.177 120.400 0.109 0.000 2.152 115 K HA -0.121 4.201 4.320 0.003 0.000 0.206 115 K C 1.835 178.472 176.600 0.061 0.000 1.048 115 K CA 1.027 57.352 56.287 0.064 0.000 0.933 115 K CB -0.170 32.352 32.500 0.036 0.000 0.721 115 K HN 0.117 nan 8.250 nan 0.000 0.447 116 R N -0.593 119.974 120.500 0.112 0.000 2.310 116 R HA 0.034 4.376 4.340 0.003 0.000 0.202 116 R C 0.877 177.208 176.300 0.052 0.000 0.933 116 R CA 0.611 56.784 56.100 0.122 0.000 1.054 116 R CB 0.321 30.737 30.300 0.194 0.000 0.985 116 R HN 0.381 nan 8.270 nan 0.000 0.489 117 G N 0.018 108.841 108.800 0.039 0.000 2.179 117 G HA2 -0.258 3.704 3.960 0.003 0.000 0.220 117 G HA3 -0.258 3.704 3.960 0.003 0.000 0.220 117 G C -0.242 174.535 174.900 -0.205 0.000 0.990 117 G CA -0.509 44.517 45.100 -0.124 0.000 0.646 117 G HN 0.255 nan 8.290 nan 0.000 0.517 118 Y N 1.087 121.456 120.300 0.116 0.000 2.301 118 Y HA 0.626 5.178 4.550 0.002 0.000 0.325 118 Y C 0.930 176.912 175.900 0.136 0.000 1.203 118 Y CA -0.636 57.551 58.100 0.144 0.000 1.255 118 Y CB 0.718 39.312 38.460 0.223 0.000 1.232 118 Y HN 0.039 nan 8.280 nan 0.000 0.501 119 Q N 1.306 121.266 119.800 0.268 0.000 2.260 119 Q HA 0.491 4.833 4.340 0.003 0.000 0.242 119 Q C -1.002 175.107 176.000 0.180 0.000 0.932 119 Q CA -0.518 55.402 55.803 0.195 0.000 0.891 119 Q CB 2.030 30.861 28.738 0.155 0.000 1.222 119 Q HN 0.480 nan 8.270 nan 0.000 0.453 120 V N 3.054 123.040 119.914 0.120 0.000 2.588 120 V HA 0.497 4.619 4.120 0.003 0.000 0.304 120 V C -0.357 175.756 176.094 0.031 0.000 1.042 120 V CA -0.649 61.688 62.300 0.062 0.000 0.877 120 V CB 1.874 33.731 31.823 0.058 0.000 0.996 120 V HN 0.545 nan 8.190 nan 0.000 0.425 121 L N 4.595 125.829 121.223 0.018 0.000 2.342 121 L HA 0.685 5.027 4.340 0.003 0.000 0.271 121 L C -0.088 176.667 176.870 -0.190 0.000 1.008 121 L CA -0.796 53.977 54.840 -0.112 0.000 0.818 121 L CB 2.334 44.319 42.059 -0.123 0.000 1.296 121 L HN 0.535 nan 8.230 nan 0.000 0.427 122 R N 1.727 122.021 120.500 -0.343 0.000 2.474 122 R HA 0.692 5.034 4.340 0.003 0.000 0.295 122 R C -1.511 174.437 176.300 -0.586 0.000 0.980 122 R CA -0.498 55.445 56.100 -0.262 0.000 0.934 122 R CB 1.594 31.828 30.300 -0.110 0.000 1.101 122 R HN 0.281 nan 8.270 nan 0.000 0.469 123 F N 0.095 120.061 119.950 0.027 0.000 2.576 123 F HA 0.204 4.734 4.527 0.006 0.000 0.313 123 F C 1.464 177.284 175.800 0.034 0.000 1.078 123 F CA -0.798 57.219 58.000 0.028 0.000 0.921 123 F CB 2.050 41.064 39.000 0.023 0.000 1.232 123 F HN 0.486 nan 8.300 nan 0.000 0.459 124 Q N 0.608 120.537 119.800 0.216 0.000 2.061 124 Q HA -0.116 4.226 4.340 0.003 0.000 0.204 124 Q C -0.671 175.410 176.000 0.135 0.000 0.984 124 Q CA 2.236 58.120 55.803 0.136 0.000 0.846 124 Q CB 0.161 28.962 28.738 0.105 0.000 0.902 124 Q HN 0.868 nan 8.270 nan 0.000 0.421 125 D N -3.666 116.823 120.400 0.150 0.000 2.738 125 D HA 0.047 4.689 4.640 0.003 0.000 0.308 125 D C -0.060 176.288 176.300 0.081 0.000 1.311 125 D CA -0.625 53.438 54.000 0.104 0.000 0.799 125 D CB 0.026 40.868 40.800 0.069 0.000 1.332 125 D HN -0.230 nan 8.370 nan 0.000 0.441 126 E N -0.329 119.906 120.200 0.058 0.000 2.130 126 E HA -0.181 4.171 4.350 0.003 0.000 0.196 126 E C 1.253 177.848 176.600 -0.007 0.000 0.998 126 E CA 1.156 57.576 56.400 0.033 0.000 0.806 126 E CB 0.062 29.789 29.700 0.046 0.000 0.738 126 E HN 0.310 nan 8.360 nan 0.000 0.459 127 K N -0.180 120.227 120.400 0.010 0.000 2.288 127 K HA 0.017 4.339 4.320 0.003 0.000 0.201 127 K C 1.832 178.442 176.600 0.016 0.000 1.048 127 K CA 0.790 57.080 56.287 0.006 0.000 0.956 127 K CB -0.299 32.209 32.500 0.013 0.000 0.746 127 K HN 0.087 nan 8.250 nan 0.000 0.461 128 A N 0.794 123.642 122.820 0.046 0.000 2.121 128 A HA -0.027 4.295 4.320 0.003 0.000 0.218 128 A C 0.780 178.405 177.584 0.069 0.000 1.154 128 A CA 0.379 52.480 52.037 0.107 0.000 0.679 128 A CB -0.325 18.805 19.000 0.217 0.000 0.795 128 A HN 0.123 nan 8.150 nan 0.000 0.458 129 L N 2.214 123.367 121.223 -0.117 0.000 2.342 129 L HA 0.182 4.524 4.340 0.003 0.000 0.285 129 L C 0.422 177.232 176.870 -0.099 0.000 1.095 129 L CA -0.380 54.302 54.840 -0.263 0.000 0.843 129 L CB 0.140 41.927 42.059 -0.454 0.000 1.201 129 L HN 0.495 nan 8.230 nan 0.000 0.445 130 N N 2.589 121.270 118.700 -0.032 0.000 2.317 130 N HA 0.249 4.991 4.740 0.003 0.000 0.245 130 N C 1.095 176.591 175.510 -0.023 0.000 1.294 130 N CA 0.135 53.181 53.050 -0.008 0.000 0.924 130 N CB 0.521 39.023 38.487 0.025 0.000 1.186 130 N HN 0.462 nan 8.380 nan 0.000 0.495 131 A N -0.480 122.334 122.820 -0.011 0.000 1.917 131 A HA -0.240 4.082 4.320 0.003 0.000 0.219 131 A C 2.001 179.582 177.584 -0.005 0.000 1.182 131 A CA 1.413 53.443 52.037 -0.011 0.000 0.633 131 A CB -0.761 18.236 19.000 -0.004 0.000 0.819 131 A HN 0.693 nan 8.150 nan 0.000 0.448 132 Q N 0.035 119.840 119.800 0.008 0.000 2.119 132 Q HA -0.133 4.209 4.340 0.003 0.000 0.201 132 Q C 1.571 177.585 176.000 0.023 0.000 0.972 132 Q CA 1.494 57.309 55.803 0.019 0.000 0.847 132 Q CB -0.548 28.208 28.738 0.029 0.000 0.903 132 Q HN 0.667 nan 8.270 nan 0.000 0.433 133 D N 0.772 121.182 120.400 0.015 0.000 2.104 133 D HA -0.147 4.495 4.640 0.003 0.000 0.194 133 D C 1.714 177.982 176.300 -0.053 0.000 0.994 133 D CA 1.103 55.105 54.000 0.003 0.000 0.830 133 D CB 0.000 40.771 40.800 -0.048 0.000 0.959 133 D HN 0.265 nan 8.370 nan 0.000 0.452 134 K N 0.411 120.763 120.400 -0.080 0.000 2.147 134 K HA -0.036 4.286 4.320 0.003 0.000 0.205 134 K C 2.229 178.804 176.600 -0.042 0.000 1.049 134 K CA 0.654 56.886 56.287 -0.092 0.000 0.936 134 K CB 0.050 32.502 32.500 -0.080 0.000 0.722 134 K HN 0.093 nan 8.250 nan 0.000 0.446 135 R N 0.719 121.214 120.500 -0.007 0.000 2.115 135 R HA -0.088 4.254 4.340 0.003 0.000 0.226 135 R C 2.264 178.598 176.300 0.057 0.000 1.100 135 R CA 1.094 57.207 56.100 0.023 0.000 0.980 135 R CB -0.026 30.291 30.300 0.028 0.000 0.875 135 R HN 0.113 nan 8.270 nan 0.000 0.445 136 K N 0.254 120.692 120.400 0.064 0.000 2.128 136 K HA 0.048 4.370 4.320 0.003 0.000 0.202 136 K C 0.601 177.286 176.600 0.141 0.000 1.050 136 K CA 0.286 56.639 56.287 0.110 0.000 0.966 136 K CB 0.355 32.917 32.500 0.103 0.000 0.759 136 K HN -0.083 nan 8.250 nan 0.000 0.454 137 I N 2.646 123.271 120.570 0.092 0.000 2.618 137 I HA -0.134 4.038 4.170 0.003 0.000 0.284 137 I C 1.292 177.482 176.117 0.121 0.000 1.146 137 I CA 0.414 61.776 61.300 0.102 0.000 1.425 137 I CB 0.407 38.401 38.000 -0.010 0.000 1.383 137 I HN 0.192 nan 8.210 nan 0.000 0.562 138 F N 5.262 125.232 119.950 0.032 0.000 2.102 138 F HA -0.119 4.410 4.527 0.003 0.000 0.298 138 F C 1.046 176.755 175.800 -0.153 0.000 1.105 138 F CA 0.994 59.005 58.000 0.019 0.000 1.239 138 F CB 0.360 39.445 39.000 0.140 0.000 0.991 138 F HN 0.531 nan 8.300 nan 0.000 0.474 139 S N -1.872 113.666 115.700 -0.271 0.000 2.627 139 S HA 0.560 5.032 4.470 0.003 0.000 0.268 139 S C -1.708 172.546 174.600 -0.577 0.000 1.130 139 S CA -0.717 57.038 58.200 -0.742 0.000 0.819 139 S CB 1.503 63.824 63.200 -1.466 0.000 1.100 139 S HN -0.140 nan 8.310 nan 0.000 0.465 140 V N 2.011 121.459 119.914 -0.777 0.000 2.709 140 V HA 0.627 4.749 4.120 0.003 0.000 0.308 140 V C -1.028 174.977 176.094 -0.147 0.000 1.062 140 V CA -0.655 61.374 62.300 -0.451 0.000 0.901 140 V CB 1.729 33.143 31.823 -0.681 0.000 1.003 140 V HN 0.722 nan 8.190 nan 0.000 0.425 141 L N 3.691 125.035 121.223 0.202 0.000 2.282 141 L HA 0.717 5.059 4.340 0.003 0.000 0.288 141 L C -0.733 176.304 176.870 0.279 0.000 1.033 141 L CA 0.365 55.448 54.840 0.405 0.000 0.807 141 L CB 1.397 43.729 42.059 0.456 0.000 1.209 141 L HN 0.695 nan 8.230 nan 0.000 0.423 142 D N 3.863 124.440 120.400 0.295 0.000 2.362 142 D HA 0.491 5.132 4.640 0.003 0.000 0.247 142 D C -1.664 174.686 176.300 0.083 0.000 1.050 142 D CA -0.241 53.881 54.000 0.204 0.000 0.839 142 D CB 1.920 42.868 40.800 0.247 0.000 1.283 142 D HN 0.451 nan 8.370 nan 0.000 0.477 143 L N 2.785 123.996 121.223 -0.019 0.000 2.381 143 L HA 0.565 4.907 4.340 0.003 0.000 0.274 143 L C -1.258 175.535 176.870 -0.129 0.000 0.988 143 L CA -0.289 54.404 54.840 -0.244 0.000 0.824 143 L CB 1.364 43.193 42.059 -0.382 0.000 1.263 143 L HN 0.299 nan 8.230 nan 0.000 0.410 144 K N 3.407 123.746 120.400 -0.102 0.000 2.435 144 K HA 0.937 5.259 4.320 0.003 0.000 0.251 144 K C -0.833 175.817 176.600 0.082 0.000 0.954 144 K CA -0.915 55.376 56.287 0.007 0.000 0.820 144 K CB 2.410 34.925 32.500 0.024 0.000 1.292 144 K HN 0.828 nan 8.250 nan 0.000 0.436 145 G N 0.773 109.646 108.800 0.122 0.000 2.646 145 G HA2 0.442 4.404 3.960 0.003 0.000 0.291 145 G HA3 0.442 4.404 3.960 0.003 0.000 0.291 145 G C -2.388 172.677 174.900 0.275 0.000 1.445 145 G CA -0.657 44.563 45.100 0.201 0.000 0.814 145 G HN 0.563 nan 8.290 nan 0.000 0.495 146 W N 1.678 123.018 121.300 0.067 0.000 2.631 146 W HA 0.584 5.246 4.660 0.003 0.000 0.321 146 W C -2.042 174.493 176.519 0.026 0.000 1.004 146 W CA -0.753 56.612 57.345 0.034 0.000 1.291 146 W CB 1.687 31.173 29.460 0.043 0.000 1.300 146 W HN 0.404 nan 8.180 nan 0.000 0.422 147 V N 5.688 125.355 119.914 -0.412 0.000 2.569 147 V HA 0.795 4.917 4.120 0.003 0.000 0.301 147 V C 0.140 175.985 176.094 -0.416 0.000 1.044 147 V CA -0.432 61.676 62.300 -0.320 0.000 0.874 147 V CB 1.376 33.052 31.823 -0.245 0.000 1.002 147 V HN 0.640 nan 8.190 nan 0.000 0.424 148 G N 4.000 112.602 108.800 -0.330 0.000 2.672 148 G HA2 0.840 4.802 3.960 0.003 0.000 0.292 148 G HA3 0.840 4.802 3.960 0.003 0.000 0.292 148 G C -1.640 173.175 174.900 -0.141 0.000 1.375 148 G CA -0.608 44.318 45.100 -0.289 0.000 0.890 148 G HN 0.552 nan 8.290 nan 0.000 0.476 149 I N 0.856 121.367 120.570 -0.098 0.000 2.478 149 I HA 0.326 4.497 4.170 0.003 0.000 0.287 149 I C -0.565 175.542 176.117 -0.017 0.000 1.042 149 I CA -0.541 60.739 61.300 -0.033 0.000 1.067 149 I CB 2.072 40.062 38.000 -0.018 0.000 1.233 149 I HN 0.098 nan 8.210 nan 0.000 0.431 150 L N 6.305 127.531 121.223 0.005 0.000 2.292 150 L HA 0.447 4.789 4.340 0.003 0.000 0.284 150 L C 0.020 176.912 176.870 0.037 0.000 1.065 150 L CA -0.414 54.437 54.840 0.019 0.000 0.806 150 L CB 1.156 43.232 42.059 0.028 0.000 1.175 150 L HN 0.569 nan 8.230 nan 0.000 0.431 151 E N 1.905 122.129 120.200 0.039 0.000 2.212 151 E HA 0.208 4.560 4.350 0.003 0.000 0.270 151 E C -0.892 175.751 176.600 0.073 0.000 0.956 151 E CA -0.716 55.718 56.400 0.056 0.000 0.825 151 E CB 1.175 30.903 29.700 0.047 0.000 1.167 151 E HN 0.501 nan 8.360 nan 0.000 0.400 152 D N 1.113 121.578 120.400 0.108 0.000 2.746 152 D HA -0.182 4.459 4.640 0.003 0.000 0.236 152 D C -0.746 175.632 176.300 0.130 0.000 1.129 152 D CA 0.794 54.884 54.000 0.150 0.000 0.691 152 D CB -1.405 39.480 40.800 0.142 0.000 1.077 152 D HN 0.322 nan 8.370 nan 0.000 0.432 153 L N -0.114 121.178 121.223 0.114 0.000 2.326 153 L HA 0.269 4.611 4.340 0.003 0.000 0.278 153 L C 1.139 178.087 176.870 0.130 0.000 1.092 153 L CA -0.160 54.742 54.840 0.103 0.000 0.810 153 L CB 0.926 43.033 42.059 0.080 0.000 1.153 153 L HN -0.252 nan 8.230 nan 0.000 0.439 154 K N 4.706 125.187 120.400 0.136 0.000 2.213 154 K HA 0.654 4.976 4.320 0.003 0.000 0.270 154 K C -0.845 175.821 176.600 0.111 0.000 1.002 154 K CA -0.269 56.118 56.287 0.167 0.000 0.868 154 K CB 1.659 34.289 32.500 0.216 0.000 1.093 154 K HN 0.514 nan 8.250 nan 0.000 0.454 155 M N 1.801 121.448 119.600 0.079 0.000 2.501 155 M HA 0.242 4.724 4.480 0.003 0.000 0.293 155 M C -0.478 175.814 176.300 -0.013 0.000 1.192 155 M CA -0.884 54.437 55.300 0.034 0.000 0.886 155 M CB 2.127 34.743 32.600 0.026 0.000 1.710 155 M HN 0.553 nan 8.290 nan 0.000 0.457 156 N N 1.463 120.154 118.700 -0.015 0.000 2.530 156 N HA 0.089 4.831 4.740 0.003 0.000 0.273 156 N C 0.165 175.648 175.510 -0.045 0.000 1.173 156 N CA -0.200 52.824 53.050 -0.043 0.000 0.967 156 N CB 1.162 39.635 38.487 -0.024 0.000 1.109 156 N HN 0.600 nan 8.380 nan 0.000 0.453 157 L N 3.280 124.462 121.223 -0.068 0.000 2.456 157 L HA 0.001 4.343 4.340 0.003 0.000 0.224 157 L C 0.784 177.634 176.870 -0.033 0.000 1.148 157 L CA 1.109 55.916 54.840 -0.055 0.000 0.825 157 L CB -0.853 41.160 42.059 -0.077 0.000 0.937 157 L HN 0.708 nan 8.230 nan 0.000 0.450 158 K N -0.201 120.182 120.400 -0.028 0.000 3.281 158 K HA -0.218 4.104 4.320 0.003 0.000 0.295 158 K C -0.076 176.514 176.600 -0.017 0.000 1.233 158 K CA 0.868 57.144 56.287 -0.018 0.000 0.866 158 K CB -1.955 30.538 32.500 -0.011 0.000 1.265 158 K HN 0.363 nan 8.250 nan 0.000 0.482 159 D N -0.204 120.183 120.400 -0.023 0.000 2.316 159 D HA 0.190 4.832 4.640 0.003 0.000 0.245 159 D C -1.527 174.763 176.300 -0.016 0.000 1.171 159 D CA -2.333 51.655 54.000 -0.020 0.000 0.856 159 D CB 1.197 41.981 40.800 -0.026 0.000 1.090 159 D HN -0.060 nan 8.370 nan 0.000 0.476 160 P HA 0.027 nan 4.420 nan 0.000 0.225 160 P C 0.431 177.726 177.300 -0.009 0.000 1.156 160 P CA 0.753 63.848 63.100 -0.009 0.000 0.787 160 P CB 0.294 31.990 31.700 -0.007 0.000 0.802 161 N N -0.834 117.861 118.700 -0.010 0.000 2.457 161 N HA -0.020 4.722 4.740 0.003 0.000 0.180 161 N C -0.110 175.393 175.510 -0.011 0.000 1.050 161 N CA 0.424 53.469 53.050 -0.009 0.000 0.906 161 N CB -0.337 38.144 38.487 -0.009 0.000 0.968 161 N HN 0.150 nan 8.380 nan 0.000 0.445 162 N N -0.076 118.615 118.700 -0.015 0.000 2.752 162 N HA 0.136 4.878 4.740 0.003 0.000 0.260 162 N C -2.306 173.192 175.510 -0.019 0.000 1.562 162 N CA -1.005 52.033 53.050 -0.019 0.000 0.788 162 N CB 1.660 40.130 38.487 -0.029 0.000 1.192 162 N HN 0.051 nan 8.380 nan 0.000 0.503 163 P HA -0.001 nan 4.420 nan 0.000 0.233 163 P C 0.039 177.342 177.300 0.004 0.000 1.167 163 P CA 0.835 63.930 63.100 -0.008 0.000 0.770 163 P CB 0.431 32.128 31.700 -0.005 0.000 0.837 164 N N -0.384 118.326 118.700 0.017 0.000 2.322 164 N HA 0.058 4.800 4.740 0.003 0.000 0.194 164 N C 0.142 175.676 175.510 0.039 0.000 1.126 164 N CA 0.033 53.129 53.050 0.076 0.000 0.845 164 N CB -0.101 38.440 38.487 0.091 0.000 0.976 164 N HN 0.181 nan 8.380 nan 0.000 0.475 165 L N 1.532 122.723 121.223 -0.053 0.000 2.257 165 L HA 0.277 4.619 4.340 0.003 0.000 0.290 165 L C -0.364 176.366 176.870 -0.233 0.000 1.044 165 L CA -0.102 54.639 54.840 -0.164 0.000 0.810 165 L CB 0.645 42.627 42.059 -0.129 0.000 1.193 165 L HN -0.111 nan 8.230 nan 0.000 0.425 166 D N 1.740 121.841 120.400 -0.498 0.000 2.392 166 D HA 0.618 5.260 4.640 0.003 0.000 0.246 166 D C -0.653 175.220 176.300 -0.712 0.000 1.013 166 D CA -0.251 53.383 54.000 -0.611 0.000 0.993 166 D CB 2.137 42.448 40.800 -0.815 0.000 1.219 166 D HN 0.385 nan 8.370 nan 0.000 0.538 167 T N 0.091 114.429 114.554 -0.360 0.000 2.923 167 T HA 0.450 4.802 4.350 0.003 0.000 0.311 167 T C -1.659 173.128 174.700 0.145 0.000 1.183 167 T CA -0.594 61.444 62.100 -0.104 0.000 1.020 167 T CB 1.031 69.856 68.868 -0.072 0.000 1.165 167 T HN 0.155 nan 8.240 nan 0.000 0.482 168 L N 5.814 127.194 121.223 0.262 0.000 2.276 168 L HA 0.801 5.143 4.340 0.003 0.000 0.286 168 L C -0.428 176.539 176.870 0.162 0.000 1.061 168 L CA -0.146 54.844 54.840 0.249 0.000 0.807 168 L CB 0.919 43.156 42.059 0.295 0.000 1.177 168 L HN 0.543 nan 8.230 nan 0.000 0.429 169 V N 1.158 121.151 119.914 0.132 0.000 2.962 169 V HA 0.704 4.826 4.120 0.003 0.000 0.313 169 V C -1.005 175.147 176.094 0.097 0.000 1.099 169 V CA -0.794 61.567 62.300 0.101 0.000 0.971 169 V CB 2.095 33.965 31.823 0.078 0.000 1.028 169 V HN 0.665 nan 8.190 nan 0.000 0.430 170 D N 2.348 122.799 120.400 0.085 0.000 2.175 170 D HA 0.648 5.290 4.640 0.003 0.000 0.248 170 D C -0.584 175.760 176.300 0.074 0.000 1.047 170 D CA 0.231 54.276 54.000 0.074 0.000 0.883 170 D CB 1.836 42.675 40.800 0.065 0.000 1.180 170 D HN 0.797 nan 8.370 nan 0.000 0.438 171 Q N 1.015 120.854 119.800 0.065 0.000 2.304 171 Q HA 0.422 4.764 4.340 0.003 0.000 0.270 171 Q C -0.927 175.110 176.000 0.062 0.000 1.035 171 Q CA -0.764 55.080 55.803 0.068 0.000 0.781 171 Q CB 1.355 30.125 28.738 0.054 0.000 1.261 171 Q HN 0.390 nan 8.270 nan 0.000 0.444 172 S N 2.295 118.050 115.700 0.091 0.000 2.614 172 S HA 0.796 5.268 4.470 0.003 0.000 0.265 172 S C -0.169 174.455 174.600 0.039 0.000 1.303 172 S CA -0.294 57.956 58.200 0.082 0.000 1.000 172 S CB 1.345 64.665 63.200 0.200 0.000 0.935 172 S HN 0.686 nan 8.310 nan 0.000 0.551 173 S N 0.018 115.726 115.700 0.013 0.000 2.535 173 S HA 0.714 5.186 4.470 0.003 0.000 0.272 173 S C -0.150 174.458 174.600 0.014 0.000 1.149 173 S CA 0.335 58.547 58.200 0.020 0.000 0.888 173 S CB 0.634 63.848 63.200 0.022 0.000 1.110 173 S HN 2.442 nan 8.310 nan 0.000 0.463 174 G N 2.043 110.898 108.800 0.093 0.000 2.396 174 G HA2 0.373 4.335 3.960 0.003 0.000 0.254 174 G HA3 0.373 4.335 3.960 0.003 0.000 0.254 174 G C -0.535 174.466 174.900 0.168 0.000 1.248 174 G CA 0.286 45.494 45.100 0.180 0.000 1.033 174 G HN 2.313 nan 8.290 nan 0.000 0.502 175 S N -2.545 113.289 115.700 0.224 0.000 2.595 175 S HA 0.735 5.207 4.470 0.003 0.000 0.270 175 S C -1.332 173.361 174.600 0.155 0.000 1.145 175 S CA -0.106 58.189 58.200 0.159 0.000 0.825 175 S CB 1.822 65.164 63.200 0.237 0.000 1.107 175 S HN 1.934 nan 8.310 nan 0.000 0.461 176 V N 0.934 120.763 119.914 -0.141 0.000 2.656 176 V HA 0.687 4.809 4.120 0.003 0.000 0.307 176 V C -1.611 174.164 176.094 -0.532 0.000 1.051 176 V CA -0.393 61.811 62.300 -0.159 0.000 0.893 176 V CB 1.629 33.375 31.823 -0.129 0.000 0.999 176 V HN 0.942 nan 8.190 nan 0.000 0.426 177 W N 3.630 124.797 121.300 -0.221 0.000 2.683 177 W HA 0.731 5.393 4.660 0.003 0.000 0.329 177 W C -0.906 175.402 176.519 -0.353 0.000 1.037 177 W CA -0.465 56.778 57.345 -0.170 0.000 1.232 177 W CB 1.582 30.980 29.460 -0.102 0.000 1.390 177 W HN 0.343 nan 8.180 nan 0.000 0.465 178 F N 3.415 123.181 119.950 -0.307 0.000 2.469 178 F HA 0.438 4.967 4.527 0.003 0.000 0.332 178 F C 0.265 175.897 175.800 -0.280 0.000 1.103 178 F CA -0.871 56.865 58.000 -0.439 0.000 0.979 178 F CB 1.524 39.803 39.000 -1.202 0.000 1.137 178 F HN 0.360 nan 8.300 nan 0.000 0.463 179 N N 1.410 120.197 118.700 0.146 0.000 2.242 179 N HA 0.543 5.285 4.740 0.003 0.000 0.292 179 N C -2.018 173.745 175.510 0.421 0.000 1.125 179 N CA -0.735 52.450 53.050 0.225 0.000 0.783 179 N CB 1.907 40.494 38.487 0.167 0.000 1.558 179 N HN 0.380 nan 8.380 nan 0.000 0.472 180 F N 2.534 122.635 119.950 0.252 0.000 2.427 180 F HA 0.561 5.089 4.527 0.002 0.000 0.348 180 F C -1.617 174.301 175.800 0.196 0.000 1.125 180 F CA -0.910 57.227 58.000 0.228 0.000 0.989 180 F CB 0.684 39.857 39.000 0.288 0.000 1.165 180 F HN 0.609 nan 8.300 nan 0.000 0.442 181 Y N 3.060 123.175 120.300 -0.309 0.000 2.553 181 Y HA 0.580 5.132 4.550 0.003 0.000 0.347 181 Y C -1.080 174.572 175.900 -0.413 0.000 1.019 181 Y CA -1.307 56.618 58.100 -0.292 0.000 1.032 181 Y CB 1.044 39.417 38.460 -0.145 0.000 1.284 181 Y HN 0.470 nan 8.280 nan 0.000 0.466 182 E N 4.924 124.947 120.200 -0.296 0.000 2.130 182 E HA 0.235 4.587 4.350 0.003 0.000 0.284 182 E C -2.091 174.427 176.600 -0.138 0.000 1.018 182 E CA -2.597 53.592 56.400 -0.351 0.000 0.817 182 E CB 1.577 31.084 29.700 -0.321 0.000 1.078 182 E HN 0.590 nan 8.360 nan 0.000 0.396 183 P HA -0.073 nan 4.420 nan 0.000 0.221 183 P C 0.607 177.909 177.300 0.004 0.000 1.150 183 P CA 0.946 64.037 63.100 -0.016 0.000 0.800 183 P CB 0.509 32.114 31.700 -0.158 0.000 0.787 184 E N 0.389 120.560 120.200 -0.048 0.000 2.047 184 E HA -0.094 4.258 4.350 0.003 0.000 0.191 184 E C 2.102 178.684 176.600 -0.030 0.000 0.987 184 E CA 1.829 58.208 56.400 -0.034 0.000 0.799 184 E CB -0.221 29.456 29.700 -0.037 0.000 0.752 184 E HN 0.355 nan 8.360 nan 0.000 0.449 185 S N -0.334 115.341 115.700 -0.042 0.000 2.502 185 S HA 0.036 4.508 4.470 0.003 0.000 0.215 185 S C 0.745 175.314 174.600 -0.051 0.000 1.009 185 S CA -0.076 58.093 58.200 -0.052 0.000 0.908 185 S CB 0.247 63.401 63.200 -0.076 0.000 0.801 185 S HN 0.134 nan 8.310 nan 0.000 0.505 186 N N 0.825 119.515 118.700 -0.016 0.000 2.800 186 N HA -0.180 4.561 4.740 0.003 0.000 0.250 186 N C -0.021 175.457 175.510 -0.054 0.000 1.078 186 N CA 1.038 54.079 53.050 -0.015 0.000 0.804 186 N CB -1.396 37.043 38.487 -0.079 0.000 1.135 186 N HN 0.653 nan 8.380 nan 0.000 0.565 187 R N 1.346 121.787 120.500 -0.098 0.000 2.473 187 R HA 0.178 4.520 4.340 0.003 0.000 0.315 187 R C -0.214 176.012 176.300 -0.123 0.000 0.972 187 R CA 0.060 56.049 56.100 -0.185 0.000 1.047 187 R CB 0.384 30.499 30.300 -0.309 0.000 0.932 187 R HN 0.000 nan 8.270 nan 0.000 0.411 188 V N 7.357 127.222 119.914 -0.082 0.000 2.397 188 V HA -0.034 4.088 4.120 0.003 0.000 0.262 188 V C 1.296 177.433 176.094 0.070 0.000 1.047 188 V CA -0.078 62.239 62.300 0.027 0.000 1.003 188 V CB 0.890 32.746 31.823 0.055 0.000 1.037 188 V HN 0.781 nan 8.190 nan 0.000 0.480 189 V N 3.851 123.845 119.914 0.132 0.000 2.323 189 V HA -0.029 4.093 4.120 0.003 0.000 0.244 189 V C 0.670 177.069 176.094 0.507 0.000 1.041 189 V CA 1.549 64.050 62.300 0.335 0.000 1.025 189 V CB -0.489 31.483 31.823 0.247 0.000 0.656 189 V HN 0.970 nan 8.190 nan 0.000 0.451 190 H N -0.426 118.877 119.070 0.390 0.000 3.085 190 H HA 0.523 5.081 4.556 0.003 0.000 0.356 190 H C -1.719 173.842 175.328 0.387 0.000 1.178 190 H CA -1.409 54.860 56.048 0.369 0.000 1.214 190 H CB 1.683 31.659 29.762 0.357 0.000 1.881 190 H HN 0.496 nan 8.280 nan 0.000 0.538 191 D N 2.842 123.163 120.400 -0.131 0.000 2.756 191 D HA 0.571 5.213 4.640 0.003 0.000 0.226 191 D C -1.174 175.089 176.300 -0.062 0.000 1.186 191 D CA -0.705 53.276 54.000 -0.031 0.000 0.845 191 D CB 2.091 42.933 40.800 0.071 0.000 1.610 191 D HN 0.373 nan 8.370 nan 0.000 0.465 192 F N -1.405 118.496 119.950 -0.081 0.000 2.773 192 F HA 0.885 5.413 4.527 0.003 0.000 0.314 192 F C -1.851 173.941 175.800 -0.012 0.000 1.160 192 F CA -1.280 56.658 58.000 -0.104 0.000 0.920 192 F CB 0.996 39.870 39.000 -0.210 0.000 1.323 192 F HN 0.722 nan 8.300 nan 0.000 0.457 193 A N 0.654 123.460 122.820 -0.023 0.000 2.594 193 A HA 0.855 5.177 4.320 0.003 0.000 0.291 193 A C -2.217 175.214 177.584 -0.254 0.000 1.105 193 A CA -0.806 50.965 52.037 -0.444 0.000 0.694 193 A CB 1.889 20.083 19.000 -1.343 0.000 1.291 193 A HN 1.695 nan 8.150 nan 0.000 0.410 194 V N 0.947 120.664 119.914 -0.327 0.000 2.686 194 V HA 0.485 4.607 4.120 0.003 0.000 0.306 194 V C -1.141 174.849 176.094 -0.173 0.000 1.065 194 V CA -0.605 61.605 62.300 -0.149 0.000 0.894 194 V CB 1.889 33.723 31.823 0.019 0.000 1.004 194 V HN 0.924 nan 8.190 nan 0.000 0.424 195 E N 4.122 124.255 120.200 -0.111 0.000 2.289 195 E HA 0.230 4.581 4.350 0.003 0.000 0.278 195 E C 0.444 177.028 176.600 -0.026 0.000 1.032 195 E CA 0.128 56.493 56.400 -0.058 0.000 0.854 195 E CB 1.896 31.566 29.700 -0.050 0.000 1.046 195 E HN 0.745 nan 8.360 nan 0.000 0.409 196 V N 0.011 119.934 119.914 0.015 0.000 3.380 196 V HA 0.360 4.482 4.120 0.003 0.000 0.307 196 V C 1.026 177.135 176.094 0.024 0.000 1.434 196 V CA 0.326 62.681 62.300 0.093 0.000 1.075 196 V CB 0.569 32.497 31.823 0.176 0.000 0.954 196 V HN 0.558 nan 8.190 nan 0.000 0.444 197 G N 1.526 110.296 108.800 -0.050 0.000 3.424 197 G HA2 0.244 4.206 3.960 0.003 0.000 0.263 197 G HA3 0.244 4.206 3.960 0.003 0.000 0.263 197 G C 0.828 175.633 174.900 -0.158 0.000 1.310 197 G CA 0.833 45.903 45.100 -0.051 0.000 1.089 197 G HN 0.690 nan 8.290 nan 0.000 0.534 198 T N -2.863 111.433 114.554 -0.431 0.000 3.182 198 T HA 0.476 4.828 4.350 0.003 0.000 0.277 198 T C -0.198 174.119 174.700 -0.638 0.000 1.013 198 T CA -0.555 61.215 62.100 -0.551 0.000 0.900 198 T CB -0.255 68.210 68.868 -0.672 0.000 1.098 198 T HN -0.024 nan 8.240 nan 0.000 0.543 199 F N 1.390 121.356 119.950 0.026 0.000 2.520 199 F HA 0.692 5.220 4.527 0.003 0.000 0.322 199 F C 0.001 175.817 175.800 0.027 0.000 1.103 199 F CA -1.249 56.769 58.000 0.030 0.000 0.926 199 F CB 2.186 41.208 39.000 0.035 0.000 1.154 199 F HN 0.028 nan 8.300 nan 0.000 0.453 200 Q N 1.900 121.823 119.800 0.206 0.000 2.323 200 Q HA 0.813 5.154 4.340 0.003 0.000 0.271 200 Q C -1.713 174.356 176.000 0.116 0.000 1.048 200 Q CA -0.879 54.999 55.803 0.125 0.000 0.792 200 Q CB 2.301 31.087 28.738 0.081 0.000 1.280 200 Q HN 0.865 nan 8.270 nan 0.000 0.441 201 A N 4.829 127.706 122.820 0.094 0.000 2.304 201 A HA 0.559 4.881 4.320 0.003 0.000 0.314 201 A C -0.586 177.040 177.584 0.070 0.000 1.187 201 A CA -0.687 51.395 52.037 0.076 0.000 0.810 201 A CB 0.719 19.758 19.000 0.065 0.000 1.183 201 A HN 0.866 nan 8.150 nan 0.000 0.487 202 M N 3.236 122.873 119.600 0.061 0.000 2.220 202 M HA 0.113 4.595 4.480 0.003 0.000 0.343 202 M C 1.473 177.820 176.300 0.077 0.000 1.470 202 M CA 0.075 55.412 55.300 0.061 0.000 1.161 202 M CB 0.494 33.113 32.600 0.032 0.000 1.737 202 M HN 0.897 nan 8.290 nan 0.000 0.464 203 T N 0.491 115.110 114.554 0.107 0.000 2.978 203 T HA -0.037 4.315 4.350 0.003 0.000 0.262 203 T C -0.097 174.728 174.700 0.209 0.000 1.063 203 T CA 0.729 62.907 62.100 0.130 0.000 1.140 203 T CB 0.101 69.044 68.868 0.125 0.000 0.886 203 T HN 0.594 nan 8.240 nan 0.000 0.470 204 Y N 0.972 121.304 120.300 0.054 0.000 2.348 204 Y HA 0.467 5.019 4.550 0.003 0.000 0.321 204 Y C -1.439 174.539 175.900 0.129 0.000 1.163 204 Y CA -1.320 56.817 58.100 0.063 0.000 1.070 204 Y CB 1.525 39.999 38.460 0.023 0.000 1.250 204 Y HN -0.029 nan 8.280 nan 0.000 0.425 205 T N 7.129 121.432 114.554 -0.418 0.000 2.824 205 T HA 0.582 4.934 4.350 0.003 0.000 0.280 205 T C -1.350 173.015 174.700 -0.558 0.000 0.995 205 T CA -0.326 61.554 62.100 -0.366 0.000 1.009 205 T CB 0.478 69.215 68.868 -0.218 0.000 0.955 205 T HN 0.494 nan 8.240 nan 0.000 0.452 206 Y N -0.115 119.878 120.300 -0.512 0.000 2.581 206 Y HA 0.797 5.349 4.550 0.003 0.000 0.345 206 Y C -0.631 175.069 175.900 -0.333 0.000 1.036 206 Y CA -1.483 56.343 58.100 -0.456 0.000 1.042 206 Y CB 1.714 39.940 38.460 -0.389 0.000 1.289 206 Y HN 0.439 nan 8.280 nan 0.000 0.471 207 K N 2.402 122.695 120.400 -0.178 0.000 2.507 207 K HA 0.319 4.641 4.320 0.003 0.000 0.252 207 K C -1.288 175.211 176.600 -0.167 0.000 0.943 207 K CA -0.636 55.539 56.287 -0.187 0.000 0.808 207 K CB 0.796 33.239 32.500 -0.096 0.000 1.142 207 K HN 0.863 nan 8.250 nan 0.000 0.426 208 H N 1.923 121.021 119.070 0.047 0.000 2.707 208 H HA 0.070 4.628 4.556 0.003 0.000 0.359 208 H C 0.064 175.414 175.328 0.036 0.000 1.113 208 H CA -0.037 56.050 56.048 0.066 0.000 1.422 208 H CB 0.776 30.573 29.762 0.058 0.000 1.443 208 H HN 0.533 nan 8.280 nan 0.000 0.591 209 N N 1.591 120.384 118.700 0.154 0.000 2.453 209 N HA -0.075 4.667 4.740 0.003 0.000 0.253 209 N C 1.275 176.836 175.510 0.085 0.000 1.252 209 N CA -0.183 52.921 53.050 0.090 0.000 0.917 209 N CB 0.424 38.956 38.487 0.074 0.000 1.117 209 N HN 0.517 nan 8.380 nan 0.000 0.442 210 N N 0.221 118.953 118.700 0.054 0.000 2.137 210 N HA -0.164 4.578 4.740 0.003 0.000 0.190 210 N C 1.170 176.701 175.510 0.035 0.000 1.017 210 N CA 1.299 54.373 53.050 0.039 0.000 0.859 210 N CB -0.273 38.230 38.487 0.026 0.000 1.002 210 N HN 0.602 nan 8.380 nan 0.000 0.428 211 S N -0.746 114.976 115.700 0.037 0.000 2.603 211 S HA 0.332 4.804 4.470 0.003 0.000 0.220 211 S C 1.188 175.807 174.600 0.032 0.000 0.967 211 S CA 0.338 58.555 58.200 0.029 0.000 0.920 211 S CB -0.078 63.138 63.200 0.026 0.000 0.773 211 S HN 0.563 nan 8.310 nan 0.000 0.529 212 G N 0.831 109.659 108.800 0.047 0.000 2.542 212 G HA2 0.309 4.271 3.960 0.003 0.000 0.235 212 G HA3 0.309 4.271 3.960 0.003 0.000 0.235 212 G C 0.486 175.429 174.900 0.071 0.000 1.286 212 G CA -0.332 44.795 45.100 0.046 0.000 0.904 212 G HN 1.945 nan 8.290 nan 0.000 0.577 213 G N -2.167 106.669 108.800 0.059 0.000 2.697 213 G HA2 0.223 4.184 3.960 0.003 0.000 0.240 213 G HA3 0.223 4.184 3.960 0.003 0.000 0.240 213 G C -0.315 174.647 174.900 0.104 0.000 1.346 213 G CA 0.352 45.492 45.100 0.067 0.000 0.887 213 G HN 1.761 nan 8.290 nan 0.000 0.569 214 L N 1.985 123.257 121.223 0.082 0.000 2.343 214 L HA 0.761 5.103 4.340 0.003 0.000 0.275 214 L C 0.578 177.490 176.870 0.071 0.000 1.056 214 L CA -0.446 54.443 54.840 0.083 0.000 0.804 214 L CB 1.439 43.532 42.059 0.056 0.000 1.203 214 L HN 1.213 nan 8.230 nan 0.000 0.440 215 N N -1.352 117.389 118.700 0.068 0.000 3.039 215 N HA 0.207 4.949 4.740 0.003 0.000 0.257 215 N C 0.247 175.783 175.510 0.043 0.000 1.497 215 N CA -0.110 52.971 53.050 0.052 0.000 0.861 215 N CB 0.522 39.042 38.487 0.055 0.000 1.479 215 N HN 0.241 nan 8.380 nan 0.000 0.547 216 S N -0.472 115.250 115.700 0.037 0.000 2.368 216 S HA -0.159 4.313 4.470 0.003 0.000 0.225 216 S C 1.672 176.307 174.600 0.059 0.000 1.030 216 S CA 2.128 60.350 58.200 0.037 0.000 0.999 216 S CB -0.675 62.541 63.200 0.027 0.000 0.844 216 S HN 0.586 nan 8.310 nan 0.000 0.459 217 S N 2.393 118.131 115.700 0.063 0.000 2.356 217 S HA -0.152 4.320 4.470 0.003 0.000 0.223 217 S C 1.647 176.322 174.600 0.125 0.000 1.032 217 S CA 1.819 60.080 58.200 0.102 0.000 1.005 217 S CB -0.839 62.382 63.200 0.034 0.000 0.867 217 S HN 0.905 nan 8.310 nan 0.000 0.449 218 N N 0.815 119.537 118.700 0.038 0.000 2.461 218 N HA 0.071 4.813 4.740 0.003 0.000 0.188 218 N C 0.249 175.686 175.510 -0.122 0.000 1.134 218 N CA 0.281 53.281 53.050 -0.085 0.000 0.878 218 N CB -0.484 38.006 38.487 0.005 0.000 0.972 218 N HN 0.192 nan 8.380 nan 0.000 0.456 219 S N 0.783 116.463 115.700 -0.034 0.000 2.414 219 S HA 0.254 4.725 4.470 0.003 0.000 0.290 219 S C -0.074 174.451 174.600 -0.125 0.000 1.160 219 S CA -0.747 57.421 58.200 -0.053 0.000 1.069 219 S CB -0.673 62.521 63.200 -0.011 0.000 1.012 219 S HN 0.265 nan 8.310 nan 0.000 0.510 220 I N 6.654 127.107 120.570 -0.195 0.000 2.297 220 I HA 0.339 4.511 4.170 0.003 0.000 0.291 220 I C -0.213 175.730 176.117 -0.290 0.000 1.033 220 I CA -0.190 60.903 61.300 -0.344 0.000 1.253 220 I CB 0.811 38.613 38.000 -0.330 0.000 1.396 220 I HN 0.534 nan 8.210 nan 0.000 0.476 221 I N 6.232 126.600 120.570 -0.338 0.000 2.428 221 I HA 0.185 4.356 4.170 0.003 0.000 0.279 221 I C 1.242 177.233 176.117 -0.209 0.000 1.040 221 I CA -0.530 60.670 61.300 -0.168 0.000 1.171 221 I CB 0.626 38.612 38.000 -0.023 0.000 1.312 221 I HN 0.631 nan 8.210 nan 0.000 0.470 222 H N 3.612 122.610 119.070 -0.120 0.000 2.422 222 H HA -0.151 4.407 4.556 0.003 0.000 0.298 222 H C 1.165 176.439 175.328 -0.091 0.000 1.098 222 H CA 1.500 57.494 56.048 -0.089 0.000 1.315 222 H CB 0.192 29.916 29.762 -0.064 0.000 1.382 222 H HN 0.585 nan 8.280 nan 0.000 0.523 223 E N 0.158 120.324 120.200 -0.056 0.000 2.396 223 E HA -0.153 4.199 4.350 0.003 0.000 0.200 223 E C 0.789 177.274 176.600 -0.193 0.000 1.023 223 E CA 0.725 57.028 56.400 -0.162 0.000 0.857 223 E CB -0.106 29.428 29.700 -0.275 0.000 0.775 223 E HN 0.539 nan 8.360 nan 0.000 0.525 224 Y N -1.144 119.109 120.300 -0.079 0.000 2.467 224 Y HA 0.270 4.821 4.550 0.003 0.000 0.250 224 Y C 1.075 176.925 175.900 -0.083 0.000 1.155 224 Y CA -0.014 58.035 58.100 -0.086 0.000 1.249 224 Y CB 0.491 38.877 38.460 -0.124 0.000 1.146 224 Y HN -0.016 nan 8.280 nan 0.000 0.524 225 L N -0.850 120.408 121.223 0.058 0.000 2.640 225 L HA 0.131 4.473 4.340 0.003 0.000 0.230 225 L C 1.573 178.467 176.870 0.041 0.000 1.123 225 L CA 0.181 55.037 54.840 0.026 0.000 0.900 225 L CB 0.052 42.091 42.059 -0.033 0.000 1.146 225 L HN 0.159 nan 8.230 nan 0.000 0.484 226 E N 1.118 121.342 120.200 0.041 0.000 2.086 226 E HA -0.277 4.075 4.350 0.003 0.000 0.200 226 E C 1.761 178.368 176.600 0.012 0.000 1.012 226 E CA 1.499 57.916 56.400 0.029 0.000 0.812 226 E CB 0.003 29.715 29.700 0.021 0.000 0.743 226 E HN 0.470 nan 8.360 nan 0.000 0.453 227 K N 0.435 120.840 120.400 0.008 0.000 2.057 227 K HA -0.061 4.261 4.320 0.003 0.000 0.206 227 K C 1.959 178.544 176.600 -0.025 0.000 1.050 227 K CA 0.791 57.066 56.287 -0.020 0.000 0.935 227 K CB -0.156 32.337 32.500 -0.011 0.000 0.715 227 K HN 0.139 nan 8.250 nan 0.000 0.439 228 N N 1.348 120.053 118.700 0.009 0.000 2.094 228 N HA -0.186 4.556 4.740 0.003 0.000 0.191 228 N C 1.605 177.124 175.510 0.015 0.000 1.023 228 N CA 1.369 54.432 53.050 0.022 0.000 0.857 228 N CB -0.043 38.479 38.487 0.058 0.000 1.013 228 N HN 0.255 nan 8.380 nan 0.000 0.426 229 K N 0.937 121.350 120.400 0.022 0.000 2.116 229 K HA -0.064 4.258 4.320 0.003 0.000 0.203 229 K C 1.964 178.563 176.600 -0.002 0.000 1.052 229 K CA 0.566 56.871 56.287 0.031 0.000 0.952 229 K CB 0.028 32.562 32.500 0.056 0.000 0.729 229 K HN 0.238 nan 8.250 nan 0.000 0.446 230 E N 1.207 121.381 120.200 -0.044 0.000 2.047 230 E HA -0.227 4.125 4.350 0.003 0.000 0.191 230 E C 1.577 178.023 176.600 -0.257 0.000 0.987 230 E CA 1.413 57.734 56.400 -0.132 0.000 0.799 230 E CB 0.049 29.641 29.700 -0.180 0.000 0.752 230 E HN 0.129 nan 8.360 nan 0.000 0.449 231 D N 0.034 120.313 120.400 -0.201 0.000 2.116 231 D HA -0.188 4.454 4.640 0.003 0.000 0.193 231 D C 1.815 178.086 176.300 -0.048 0.000 0.998 231 D CA 1.754 55.665 54.000 -0.148 0.000 0.836 231 D CB -0.242 40.506 40.800 -0.087 0.000 0.951 231 D HN 0.288 nan 8.370 nan 0.000 0.449 232 A N 0.198 123.009 122.820 -0.016 0.000 1.873 232 A HA -0.193 4.129 4.320 0.003 0.000 0.218 232 A C 2.532 180.124 177.584 0.014 0.000 1.193 232 A CA 1.645 53.692 52.037 0.016 0.000 0.629 232 A CB -0.935 18.087 19.000 0.035 0.000 0.826 232 A HN 0.391 nan 8.150 nan 0.000 0.447 233 I N -1.428 119.144 120.570 0.003 0.000 2.179 233 I HA -0.271 3.900 4.170 0.003 0.000 0.242 233 I C 2.490 178.591 176.117 -0.027 0.000 1.088 233 I CA 1.536 62.819 61.300 -0.028 0.000 1.357 233 I CB -0.582 37.393 38.000 -0.043 0.000 1.051 233 I HN 0.482 nan 8.210 nan 0.000 0.409 234 H N 0.759 119.721 119.070 -0.180 0.000 2.321 234 H HA -0.160 4.398 4.556 0.003 0.000 0.300 234 H C 2.248 177.528 175.328 -0.080 0.000 1.087 234 H CA 1.217 57.169 56.048 -0.161 0.000 1.319 234 H CB 0.068 29.751 29.762 -0.131 0.000 1.379 234 H HN 0.284 nan 8.280 nan 0.000 0.501 235 K N 0.543 120.984 120.400 0.068 0.000 2.057 235 K HA -0.102 4.220 4.320 0.003 0.000 0.207 235 K C 2.242 178.823 176.600 -0.031 0.000 1.049 235 K CA 1.067 57.366 56.287 0.021 0.000 0.931 235 K CB 0.021 32.534 32.500 0.021 0.000 0.714 235 K HN 0.219 nan 8.250 nan 0.000 0.440 236 I N 1.264 121.817 120.570 -0.029 0.000 2.142 236 I HA -0.318 3.854 4.170 0.003 0.000 0.240 236 I C 2.247 178.310 176.117 -0.091 0.000 1.078 236 I CA 1.282 62.535 61.300 -0.078 0.000 1.343 236 I CB -0.351 37.652 38.000 0.005 0.000 1.046 236 I HN 0.128 nan 8.210 nan 0.000 0.405 237 L N 0.601 121.822 121.223 -0.004 0.000 2.051 237 L HA -0.289 4.053 4.340 0.003 0.000 0.214 237 L C 2.313 179.370 176.870 0.311 0.000 1.076 237 L CA 1.440 56.365 54.840 0.142 0.000 0.758 237 L CB -0.783 41.386 42.059 0.182 0.000 0.890 237 L HN 0.370 nan 8.230 nan 0.000 0.433 238 N N -0.528 118.298 118.700 0.210 0.000 2.188 238 N HA -0.120 4.622 4.740 0.003 0.000 0.184 238 N C 1.927 177.494 175.510 0.095 0.000 1.018 238 N CA 0.896 54.074 53.050 0.213 0.000 0.858 238 N CB -0.193 38.349 38.487 0.091 0.000 0.989 238 N HN 0.194 nan 8.380 nan 0.000 0.426 239 R N 0.570 120.982 120.500 -0.146 0.000 2.075 239 R HA 0.083 4.425 4.340 0.003 0.000 0.232 239 R C 2.177 178.228 176.300 -0.414 0.000 1.126 239 R CA 0.756 56.590 56.100 -0.443 0.000 0.963 239 R CB -0.636 29.023 30.300 -1.067 0.000 0.858 239 R HN 0.373 nan 8.270 nan 0.000 0.435 240 M N -0.885 118.548 119.600 -0.278 0.000 2.175 240 M HA -0.168 4.314 4.480 0.003 0.000 0.264 240 M C 2.081 178.520 176.300 0.233 0.000 1.063 240 M CA 1.407 56.750 55.300 0.072 0.000 1.119 240 M CB -0.410 32.274 32.600 0.141 0.000 1.377 240 M HN 0.028 nan 8.290 nan 0.000 0.415 241 Y N 0.967 121.359 120.300 0.153 0.000 2.097 241 Y HA -0.278 4.273 4.550 0.003 0.000 0.282 241 Y C 2.449 178.301 175.900 -0.079 0.000 1.152 241 Y CA 1.989 60.022 58.100 -0.112 0.000 1.136 241 Y CB -0.421 37.893 38.460 -0.244 0.000 0.975 241 Y HN 0.189 nan 8.280 nan 0.000 0.498 242 A N -0.870 122.024 122.820 0.123 0.000 1.908 242 A HA -0.201 4.121 4.320 0.003 0.000 0.218 242 A C 2.414 179.925 177.584 -0.123 0.000 1.181 242 A CA 1.913 53.996 52.037 0.076 0.000 0.627 242 A CB -1.499 17.629 19.000 0.213 0.000 0.818 242 A HN 0.433 nan 8.150 nan 0.000 0.445 243 V N -0.427 119.481 119.914 -0.010 0.000 2.427 243 V HA -0.153 3.969 4.120 0.003 0.000 0.248 243 V C 2.391 178.440 176.094 -0.076 0.000 1.051 243 V CA 2.185 64.499 62.300 0.024 0.000 1.048 243 V CB -0.241 31.723 31.823 0.236 0.000 0.666 243 V HN 0.322 nan 8.190 nan 0.000 0.456 244 V N -0.167 119.693 119.914 -0.090 0.000 2.358 244 V HA -0.222 3.900 4.120 0.003 0.000 0.246 244 V C 2.555 178.505 176.094 -0.240 0.000 1.047 244 V CA 2.189 64.451 62.300 -0.063 0.000 1.035 244 V CB -0.575 31.251 31.823 0.005 0.000 0.658 244 V HN 0.422 nan 8.190 nan 0.000 0.452 245 M N -0.311 118.975 119.600 -0.522 0.000 2.175 245 M HA -0.115 4.367 4.480 0.003 0.000 0.264 245 M C 2.155 177.968 176.300 -0.811 0.000 1.063 245 M CA 1.564 56.456 55.300 -0.679 0.000 1.119 245 M CB -1.141 30.974 32.600 -0.809 0.000 1.377 245 M HN 0.310 nan 8.290 nan 0.000 0.415 246 K N 0.368 120.212 120.400 -0.927 0.000 2.032 246 K HA -0.250 4.072 4.320 0.003 0.000 0.209 246 K C 2.069 178.469 176.600 -0.335 0.000 1.048 246 K CA 1.736 57.664 56.287 -0.599 0.000 0.927 246 K CB 0.009 32.336 32.500 -0.288 0.000 0.712 246 K HN -0.041 nan 8.250 nan 0.000 0.441 247 K N 0.676 120.909 120.400 -0.278 0.000 2.020 247 K HA -0.157 4.165 4.320 0.003 0.000 0.212 247 K C 1.808 178.149 176.600 -0.431 0.000 1.050 247 K CA 1.867 57.999 56.287 -0.259 0.000 0.929 247 K CB -0.625 31.814 32.500 -0.102 0.000 0.714 247 K HN 0.272 nan 8.250 nan 0.000 0.443 248 A N -0.016 122.559 122.820 -0.408 0.000 1.883 248 A HA -0.151 4.171 4.320 0.003 0.000 0.217 248 A C 2.373 179.696 177.584 -0.434 0.000 1.186 248 A CA 2.106 53.861 52.037 -0.470 0.000 0.624 248 A CB -0.946 17.859 19.000 -0.326 0.000 0.822 248 A HN 0.151 nan 8.150 nan 0.000 0.444 249 V N -0.275 119.443 119.914 -0.326 0.000 2.332 249 V HA -0.240 3.882 4.120 0.003 0.000 0.248 249 V C 2.725 178.667 176.094 -0.253 0.000 1.055 249 V CA 2.490 64.652 62.300 -0.230 0.000 1.038 249 V CB -1.300 30.476 31.823 -0.079 0.000 0.651 249 V HN 0.622 nan 8.190 nan 0.000 0.450 250 T N -0.610 113.777 114.554 -0.277 0.000 2.821 250 T HA -0.132 4.220 4.350 0.003 0.000 0.267 250 T C 1.761 176.251 174.700 -0.350 0.000 1.046 250 T CA 1.310 63.255 62.100 -0.257 0.000 1.139 250 T CB -0.149 68.588 68.868 -0.219 0.000 0.871 250 T HN 0.482 nan 8.240 nan 0.000 0.454 251 E N 0.572 120.436 120.200 -0.559 0.000 2.364 251 E HA 0.182 4.534 4.350 0.003 0.000 0.196 251 E C 0.803 177.083 176.600 -0.533 0.000 0.990 251 E CA 0.177 56.183 56.400 -0.658 0.000 0.886 251 E CB 0.131 28.973 29.700 -1.430 0.000 0.866 251 E HN 0.435 nan 8.360 nan 0.000 0.493 252 L N 3.057 123.974 121.223 -0.511 0.000 2.648 252 L HA 0.129 4.471 4.340 0.003 0.000 0.238 252 L C 0.477 177.097 176.870 -0.418 0.000 1.316 252 L CA -0.301 54.250 54.840 -0.482 0.000 1.241 252 L CB -0.298 41.413 42.059 -0.579 0.000 1.499 252 L HN -0.037 nan 8.230 nan 0.000 0.411 253 T N -4.533 109.817 114.554 -0.341 0.000 2.918 253 T HA 0.205 4.557 4.350 0.003 0.000 0.283 253 T C 1.076 175.663 174.700 -0.188 0.000 1.001 253 T CA -0.822 61.133 62.100 -0.241 0.000 1.041 253 T CB 2.287 71.028 68.868 -0.211 0.000 1.028 253 T HN 0.100 nan 8.240 nan 0.000 0.511 254 K N 0.961 121.299 120.400 -0.105 0.000 2.059 254 K HA -0.211 4.111 4.320 0.003 0.000 0.212 254 K C 1.891 178.471 176.600 -0.033 0.000 1.050 254 K CA 2.083 58.355 56.287 -0.026 0.000 0.927 254 K CB -0.752 31.742 32.500 -0.010 0.000 0.714 254 K HN 0.749 nan 8.250 nan 0.000 0.447 255 E N 0.266 120.421 120.200 -0.075 0.000 2.110 255 E HA -0.125 4.227 4.350 0.003 0.000 0.193 255 E C 1.767 178.306 176.600 -0.102 0.000 0.988 255 E CA 1.396 57.749 56.400 -0.080 0.000 0.804 255 E CB -0.311 29.332 29.700 -0.095 0.000 0.745 255 E HN 0.373 nan 8.360 nan 0.000 0.458 256 N N 0.042 118.631 118.700 -0.184 0.000 2.250 256 N HA 0.014 4.756 4.740 0.003 0.000 0.181 256 N C 1.830 177.316 175.510 -0.041 0.000 1.017 256 N CA 0.647 53.541 53.050 -0.260 0.000 0.866 256 N CB -0.034 38.044 38.487 -0.681 0.000 0.985 256 N HN 0.198 nan 8.380 nan 0.000 0.429 257 I N 0.814 121.360 120.570 -0.040 0.000 2.286 257 I HA -0.190 3.982 4.170 0.003 0.000 0.248 257 I C 0.642 176.994 176.117 0.392 0.000 1.115 257 I CA 1.191 62.562 61.300 0.118 0.000 1.392 257 I CB -0.048 37.886 38.000 -0.111 0.000 1.065 257 I HN -0.090 nan 8.210 nan 0.000 0.418 258 D N 0.249 120.795 120.400 0.243 0.000 2.342 258 D HA -0.015 4.627 4.640 0.003 0.000 0.221 258 D C 1.767 178.158 176.300 0.153 0.000 1.101 258 D CA 0.181 54.342 54.000 0.268 0.000 0.837 258 D CB 0.104 40.990 40.800 0.142 0.000 0.938 258 D HN 0.134 nan 8.370 nan 0.000 0.508 259 K N -0.319 120.136 120.400 0.091 0.000 2.089 259 K HA -0.188 4.134 4.320 0.003 0.000 0.210 259 K C 0.293 176.674 176.600 -0.365 0.000 1.048 259 K CA 1.289 57.499 56.287 -0.127 0.000 0.926 259 K CB 0.038 32.482 32.500 -0.093 0.000 0.714 259 K HN 0.210 nan 8.250 nan 0.000 0.448 260 Y N -0.132 120.215 120.300 0.079 0.000 2.734 260 Y HA 0.220 4.772 4.550 0.003 0.000 0.278 260 Y C 1.375 177.322 175.900 0.079 0.000 1.108 260 Y CA -0.482 57.644 58.100 0.043 0.000 1.211 260 Y CB 0.376 38.823 38.460 -0.021 0.000 1.182 260 Y HN 0.014 nan 8.280 nan 0.000 0.547 261 R N 1.001 121.647 120.500 0.244 0.000 2.096 261 R HA -0.216 4.125 4.340 0.003 0.000 0.240 261 R C 2.153 178.605 176.300 0.254 0.000 1.139 261 R CA 2.064 58.374 56.100 0.349 0.000 0.952 261 R CB -0.030 30.404 30.300 0.224 0.000 0.854 261 R HN 0.373 nan 8.270 nan 0.000 0.436 262 E N 0.287 120.589 120.200 0.169 0.000 2.051 262 E HA -0.183 4.169 4.350 0.003 0.000 0.192 262 E C 1.710 178.405 176.600 0.158 0.000 0.991 262 E CA 1.554 58.044 56.400 0.150 0.000 0.799 262 E CB -0.123 29.641 29.700 0.107 0.000 0.748 262 E HN 0.487 nan 8.360 nan 0.000 0.449 263 A N 0.943 123.858 122.820 0.159 0.000 1.930 263 A HA -0.083 4.239 4.320 0.003 0.000 0.217 263 A C 2.350 180.005 177.584 0.120 0.000 1.175 263 A CA 1.044 53.164 52.037 0.138 0.000 0.627 263 A CB -0.501 18.597 19.000 0.164 0.000 0.815 263 A HN 0.283 nan 8.150 nan 0.000 0.443 264 I N -0.219 120.427 120.570 0.127 0.000 2.202 264 I HA -0.205 3.966 4.170 0.003 0.000 0.242 264 I C 1.813 178.031 176.117 0.168 0.000 1.091 264 I CA 1.387 62.732 61.300 0.076 0.000 1.368 264 I CB -0.422 37.532 38.000 -0.076 0.000 1.058 264 I HN 0.213 nan 8.210 nan 0.000 0.410 265 D N 0.505 121.057 120.400 0.253 0.000 2.144 265 D HA -0.194 4.448 4.640 0.003 0.000 0.199 265 D C 2.165 178.614 176.300 0.249 0.000 0.984 265 D CA 1.003 55.181 54.000 0.297 0.000 0.834 265 D CB -0.265 40.729 40.800 0.323 0.000 0.955 265 D HN 0.227 nan 8.370 nan 0.000 0.465 266 R N 0.244 120.855 120.500 0.185 0.000 2.083 266 R HA -0.106 4.236 4.340 0.003 0.000 0.237 266 R C 2.313 178.682 176.300 0.114 0.000 1.137 266 R CA 1.252 57.435 56.100 0.138 0.000 0.951 266 R CB -0.308 30.058 30.300 0.111 0.000 0.851 266 R HN 0.155 nan 8.270 nan 0.000 0.434 267 M N 0.549 120.209 119.600 0.099 0.000 2.117 267 M HA -0.178 4.304 4.480 0.003 0.000 0.262 267 M C 1.308 177.657 176.300 0.082 0.000 1.065 267 M CA 1.830 57.173 55.300 0.071 0.000 1.114 267 M CB 0.069 32.696 32.600 0.044 0.000 1.361 267 M HN 0.061 nan 8.290 nan 0.000 0.408 268 K N -0.363 120.108 120.400 0.119 0.000 2.418 268 K HA 0.119 4.441 4.320 0.003 0.000 0.195 268 K C 0.900 177.589 176.600 0.148 0.000 1.035 268 K CA 0.589 56.957 56.287 0.135 0.000 1.003 268 K CB 0.077 32.685 32.500 0.181 0.000 0.793 268 K HN 0.671 nan 8.250 nan 0.000 0.494 269 G N 2.109 111.000 108.800 0.151 0.000 2.176 269 G HA2 -0.296 3.666 3.960 0.003 0.000 0.252 269 G HA3 -0.296 3.666 3.960 0.003 0.000 0.252 269 G C -0.214 174.777 174.900 0.151 0.000 1.024 269 G CA -0.264 44.911 45.100 0.125 0.000 0.755 269 G HN 0.395 nan 8.290 nan 0.000 0.507 270 F N 1.717 121.711 119.950 0.072 0.000 2.468 270 F HA 0.561 5.089 4.527 0.002 0.000 0.356 270 F C 0.877 176.709 175.800 0.054 0.000 1.167 270 F CA -0.159 57.874 58.000 0.056 0.000 1.135 270 F CB 0.242 39.293 39.000 0.085 0.000 1.197 270 F HN 0.112 nan 8.300 nan 0.000 0.569 271 K N 0.000 120.319 120.400 -0.135 0.000 2.780 271 K HA 0.000 4.322 4.320 0.003 0.000 0.191 271 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 271 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543