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 1aoe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 4.451 125.675 121.223 0.000 0.000 2.397 2 L HA 0.440 4.777 4.340 -0.004 0.000 0.271 2 L C -0.271 176.601 176.870 0.002 0.000 1.148 2 L CA -0.013 54.827 54.840 0.001 0.000 0.825 2 L CB 0.830 42.889 42.059 0.000 0.000 1.117 2 L HN 0.642 nan 8.230 nan 0.000 0.456 3 K N 3.035 123.436 120.400 0.002 0.000 2.426 3 K HA 0.546 4.863 4.320 -0.004 0.000 0.251 3 K C -2.368 174.234 176.600 0.004 0.000 0.941 3 K CA -1.647 54.642 56.287 0.004 0.000 0.808 3 K CB 1.878 34.381 32.500 0.005 0.000 1.265 3 K HN 0.388 nan 8.250 nan 0.000 0.432 4 P HA 0.180 nan 4.420 nan 0.000 0.274 4 P C -1.146 176.156 177.300 0.004 0.000 1.246 4 P CA -0.563 62.538 63.100 0.001 0.000 0.795 4 P CB 0.468 32.169 31.700 0.002 0.000 1.006 5 N N -0.069 118.626 118.700 -0.007 0.000 2.485 5 N HA 0.362 5.099 4.740 -0.004 0.000 0.243 5 N C -1.185 174.306 175.510 -0.031 0.000 0.987 5 N CA -0.341 52.712 53.050 0.005 0.000 0.940 5 N CB 0.518 39.001 38.487 -0.008 0.000 1.122 5 N HN 0.068 nan 8.380 nan 0.000 0.509 6 V N 1.193 121.116 119.914 0.014 0.000 2.604 6 V HA 0.927 5.044 4.120 -0.004 0.000 0.305 6 V C -0.234 175.894 176.094 0.057 0.000 1.043 6 V CA -0.913 61.382 62.300 -0.008 0.000 0.888 6 V CB 1.453 33.293 31.823 0.029 0.000 0.995 6 V HN 0.669 nan 8.190 nan 0.000 0.429 7 A N 4.399 127.214 122.820 -0.008 0.000 2.498 7 A HA 0.901 5.218 4.320 -0.004 0.000 0.298 7 A C -1.099 176.580 177.584 0.159 0.000 1.075 7 A CA -0.613 51.483 52.037 0.098 0.000 0.714 7 A CB 1.363 20.419 19.000 0.092 0.000 1.299 7 A HN 0.732 nan 8.150 nan 0.000 0.407 8 I N 1.677 122.340 120.570 0.154 0.000 2.385 8 I HA 0.458 4.625 4.170 -0.004 0.000 0.294 8 I C -0.427 175.839 176.117 0.248 0.000 0.988 8 I CA -0.345 61.082 61.300 0.210 0.000 1.265 8 I CB 1.451 39.483 38.000 0.053 0.000 1.388 8 I HN 0.626 nan 8.210 nan 0.000 0.480 9 I N 7.180 127.976 120.570 0.377 0.000 2.498 9 I HA 0.672 4.840 4.170 -0.004 0.000 0.290 9 I C -1.504 174.799 176.117 0.310 0.000 1.032 9 I CA -0.498 61.007 61.300 0.342 0.000 1.073 9 I CB 1.799 40.047 38.000 0.414 0.000 1.251 9 I HN 0.385 nan 8.210 nan 0.000 0.426 10 V N 6.361 126.378 119.914 0.171 0.000 3.204 10 V HA 0.873 4.990 4.120 -0.004 0.000 0.298 10 V C -1.437 174.707 176.094 0.083 0.000 1.328 10 V CA -0.225 62.123 62.300 0.080 0.000 1.035 10 V CB 2.240 33.890 31.823 -0.289 0.000 1.095 10 V HN 0.867 nan 8.190 nan 0.000 0.442 11 A N 3.775 126.650 122.820 0.091 0.000 2.318 11 A HA 1.026 5.343 4.320 -0.004 0.000 0.317 11 A C -0.334 177.301 177.584 0.084 0.000 1.159 11 A CA 0.072 52.142 52.037 0.055 0.000 0.799 11 A CB 1.355 20.406 19.000 0.084 0.000 1.194 11 A HN 2.140 nan 8.150 nan 0.000 0.479 12 A N 1.867 124.651 122.820 -0.060 0.000 2.449 12 A HA 0.695 5.012 4.320 -0.004 0.000 0.302 12 A C -1.269 176.236 177.584 -0.131 0.000 1.048 12 A CA -0.506 51.518 52.037 -0.022 0.000 0.708 12 A CB 1.206 20.160 19.000 -0.076 0.000 1.274 12 A HN 1.440 nan 8.150 nan 0.000 0.410 13 L N 1.854 123.059 121.223 -0.031 0.000 2.265 13 L HA 0.415 4.752 4.340 -0.004 0.000 0.288 13 L C 0.173 177.067 176.870 0.040 0.000 1.058 13 L CA 0.103 54.919 54.840 -0.040 0.000 0.809 13 L CB 0.561 42.677 42.059 0.095 0.000 1.179 13 L HN 0.668 nan 8.230 nan 0.000 0.429 14 K N 6.453 126.867 120.400 0.024 0.000 2.154 14 K HA 0.326 4.644 4.320 -0.004 0.000 0.264 14 K C -1.747 174.891 176.600 0.063 0.000 1.008 14 K CA -1.340 54.973 56.287 0.043 0.000 0.937 14 K CB 0.786 33.309 32.500 0.038 0.000 1.002 14 K HN 0.488 nan 8.250 nan 0.000 0.469 15 P HA 0.028 nan 4.420 nan 0.000 0.245 15 P C 0.607 177.932 177.300 0.042 0.000 1.203 15 P CA 0.475 63.601 63.100 0.044 0.000 0.792 15 P CB 0.344 32.065 31.700 0.035 0.000 0.997 16 A N 0.676 123.539 122.820 0.071 0.000 2.119 16 A HA 0.067 4.385 4.320 -0.004 0.000 0.217 16 A C 1.243 178.921 177.584 0.156 0.000 1.153 16 A CA 0.405 52.495 52.037 0.088 0.000 0.692 16 A CB -1.087 17.998 19.000 0.142 0.000 0.799 16 A HN 0.180 nan 8.150 nan 0.000 0.458 17 L N -2.101 119.197 121.223 0.125 0.000 3.598 17 L HA -0.174 4.163 4.340 -0.004 0.000 0.422 17 L C 0.779 177.738 176.870 0.149 0.000 1.262 17 L CA -0.267 54.610 54.840 0.062 0.000 0.889 17 L CB -2.440 39.579 42.059 -0.068 0.000 1.857 17 L HN 0.449 nan 8.230 nan 0.000 0.858 18 G N 0.753 109.671 108.800 0.196 0.000 2.432 18 G HA2 0.508 4.466 3.960 -0.004 0.000 0.257 18 G HA3 0.508 4.466 3.960 -0.004 0.000 0.257 18 G C 0.815 175.706 174.900 -0.015 0.000 1.238 18 G CA 0.109 45.157 45.100 -0.086 0.000 0.838 18 G HN 0.623 nan 8.290 nan 0.000 0.547 19 I N -0.328 120.131 120.570 -0.186 0.000 4.338 19 I HA 0.572 4.740 4.170 -0.004 0.000 0.329 19 I C 0.573 176.527 176.117 -0.271 0.000 1.378 19 I CA -0.246 61.000 61.300 -0.090 0.000 1.170 19 I CB 0.824 38.810 38.000 -0.022 0.000 1.206 19 I HN 0.622 nan 8.210 nan 0.000 0.432 20 G N 0.410 109.007 108.800 -0.338 0.000 2.601 20 G HA2 0.506 4.463 3.960 -0.004 0.000 0.291 20 G HA3 0.506 4.463 3.960 -0.004 0.000 0.291 20 G C -2.591 172.197 174.900 -0.186 0.000 1.456 20 G CA -0.533 44.384 45.100 -0.306 0.000 0.804 20 G HN 0.078 nan 8.290 nan 0.000 0.499 21 Y N 0.517 120.638 120.300 -0.298 0.000 2.358 21 Y HA 0.483 5.031 4.550 -0.005 0.000 0.324 21 Y C 0.006 175.804 175.900 -0.171 0.000 1.123 21 Y CA -1.073 56.895 58.100 -0.219 0.000 1.067 21 Y CB 1.741 40.078 38.460 -0.204 0.000 1.230 21 Y HN 0.644 nan 8.280 nan 0.000 0.429 22 K N 4.416 124.430 120.400 -0.643 0.000 3.156 22 K HA -0.158 4.160 4.320 -0.004 0.000 0.266 22 K C 0.827 177.255 176.600 -0.287 0.000 0.966 22 K CA 1.448 57.424 56.287 -0.519 0.000 0.719 22 K CB -1.543 30.537 32.500 -0.700 0.000 1.333 22 K HN 1.589 nan 8.250 nan 0.000 0.468 23 G N -1.368 107.299 108.800 -0.222 0.000 2.162 23 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.260 23 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.260 23 G C 0.092 174.895 174.900 -0.162 0.000 0.976 23 G CA 0.915 45.916 45.100 -0.165 0.000 0.655 23 G HN 0.434 nan 8.290 nan 0.000 0.533 24 K N -0.983 119.307 120.400 -0.184 0.000 2.409 24 K HA 0.706 5.024 4.320 -0.004 0.000 0.252 24 K C 0.213 176.649 176.600 -0.273 0.000 1.036 24 K CA -1.130 55.039 56.287 -0.195 0.000 0.871 24 K CB 1.228 33.632 32.500 -0.160 0.000 1.374 24 K HN 0.108 nan 8.250 nan 0.000 0.459 25 M N 2.211 121.597 119.600 -0.356 0.000 2.235 25 M HA 0.173 4.650 4.480 -0.004 0.000 0.351 25 M C -1.687 174.183 176.300 -0.716 0.000 1.178 25 M CA -1.712 53.204 55.300 -0.641 0.000 1.143 25 M CB 0.845 33.039 32.600 -0.676 0.000 1.530 25 M HN 0.294 nan 8.290 nan 0.000 0.461 26 P HA 0.029 nan 4.420 nan 0.000 0.245 26 P C -1.466 175.589 177.300 -0.407 0.000 1.212 26 P CA 0.663 63.380 63.100 -0.638 0.000 0.774 26 P CB -0.178 31.214 31.700 -0.514 0.000 0.999 27 W N -2.007 119.184 121.300 -0.182 0.000 3.075 27 W HA 0.608 5.265 4.660 -0.005 0.000 0.334 27 W C -0.960 175.429 176.519 -0.217 0.000 1.243 27 W CA -1.218 55.962 57.345 -0.275 0.000 1.170 27 W CB 0.862 29.880 29.460 -0.738 0.000 1.452 27 W HN -0.495 nan 8.180 nan 0.000 0.572 28 R N 2.447 123.006 120.500 0.098 0.000 2.407 28 R HA 0.463 4.800 4.340 -0.004 0.000 0.298 28 R C -1.703 174.639 176.300 0.070 0.000 1.166 28 R CA -0.590 55.542 56.100 0.055 0.000 1.006 28 R CB 0.586 30.903 30.300 0.028 0.000 1.145 28 R HN 0.776 nan 8.270 nan 0.000 0.538 29 L N 5.295 126.553 121.223 0.060 0.000 2.294 29 L HA 0.452 4.790 4.340 -0.004 0.000 0.283 29 L C 1.475 178.386 176.870 0.068 0.000 1.015 29 L CA -0.614 54.235 54.840 0.014 0.000 0.831 29 L CB 1.767 43.685 42.059 -0.235 0.000 1.217 29 L HN 0.465 nan 8.230 nan 0.000 0.420 30 R N 1.661 122.223 120.500 0.103 0.000 2.073 30 R HA -0.142 4.195 4.340 -0.004 0.000 0.234 30 R C 1.617 178.005 176.300 0.146 0.000 1.134 30 R CA 1.449 57.611 56.100 0.103 0.000 0.952 30 R CB -0.082 30.272 30.300 0.089 0.000 0.850 30 R HN 0.514 nan 8.270 nan 0.000 0.433 31 K N 0.309 120.836 120.400 0.211 0.000 2.103 31 K HA -0.109 4.208 4.320 -0.004 0.000 0.204 31 K C 2.135 178.945 176.600 0.350 0.000 1.052 31 K CA 0.718 57.167 56.287 0.270 0.000 0.945 31 K CB 0.023 32.692 32.500 0.281 0.000 0.722 31 K HN 0.088 nan 8.250 nan 0.000 0.443 32 E N 1.409 121.806 120.200 0.328 0.000 2.077 32 E HA -0.162 4.185 4.350 -0.004 0.000 0.193 32 E C 1.890 178.661 176.600 0.284 0.000 0.989 32 E CA 1.165 57.731 56.400 0.277 0.000 0.800 32 E CB -0.057 29.572 29.700 -0.119 0.000 0.746 32 E HN 0.288 nan 8.360 nan 0.000 0.452 33 I N 0.575 121.259 120.570 0.189 0.000 2.286 33 I HA -0.266 3.901 4.170 -0.004 0.000 0.248 33 I C 2.659 178.910 176.117 0.222 0.000 1.115 33 I CA 0.921 62.331 61.300 0.183 0.000 1.392 33 I CB -0.235 37.815 38.000 0.084 0.000 1.065 33 I HN 0.001 nan 8.210 nan 0.000 0.418 34 R N 0.857 121.470 120.500 0.188 0.000 2.075 34 R HA -0.246 4.092 4.340 -0.004 0.000 0.232 34 R C 2.324 178.704 176.300 0.134 0.000 1.126 34 R CA 1.795 57.980 56.100 0.141 0.000 0.963 34 R CB -1.202 29.173 30.300 0.125 0.000 0.858 34 R HN 0.412 nan 8.270 nan 0.000 0.435 35 Y N 0.069 120.400 120.300 0.053 0.000 2.128 35 Y HA -0.222 4.325 4.550 -0.005 0.000 0.284 35 Y C 1.904 177.767 175.900 -0.061 0.000 1.154 35 Y CA 2.122 60.175 58.100 -0.077 0.000 1.149 35 Y CB -0.755 37.572 38.460 -0.222 0.000 0.976 35 Y HN 0.157 nan 8.280 nan 0.000 0.505 36 F N 1.448 121.388 119.950 -0.017 0.000 2.069 36 F HA -0.227 4.297 4.527 -0.005 0.000 0.298 36 F C 2.541 178.211 175.800 -0.217 0.000 1.113 36 F CA 2.513 60.428 58.000 -0.142 0.000 1.214 36 F CB -0.712 38.293 39.000 0.008 0.000 0.978 36 F HN 0.047 nan 8.300 nan 0.000 0.474 37 K N 0.168 120.458 120.400 -0.184 0.000 2.009 37 K HA -0.232 4.086 4.320 -0.004 0.000 0.210 37 K C 1.837 178.239 176.600 -0.330 0.000 1.049 37 K CA 2.163 58.290 56.287 -0.267 0.000 0.929 37 K CB -0.502 31.970 32.500 -0.047 0.000 0.714 37 K HN 0.251 nan 8.250 nan 0.000 0.440 38 D N 0.322 120.569 120.400 -0.256 0.000 2.104 38 D HA -0.154 4.484 4.640 -0.004 0.000 0.194 38 D C 2.010 178.099 176.300 -0.352 0.000 0.994 38 D CA 1.256 55.107 54.000 -0.248 0.000 0.830 38 D CB -0.315 40.384 40.800 -0.168 0.000 0.959 38 D HN 0.076 nan 8.370 nan 0.000 0.452 39 V N 1.073 120.661 119.914 -0.543 0.000 2.358 39 V HA -0.187 3.931 4.120 -0.004 0.000 0.246 39 V C 2.626 178.323 176.094 -0.662 0.000 1.047 39 V CA 2.093 64.064 62.300 -0.547 0.000 1.035 39 V CB -0.903 30.463 31.823 -0.762 0.000 0.658 39 V HN 0.380 nan 8.190 nan 0.000 0.452 40 T N -3.381 110.622 114.554 -0.919 0.000 3.055 40 T HA -0.113 4.234 4.350 -0.004 0.000 0.265 40 T C 1.600 176.014 174.700 -0.478 0.000 1.111 40 T CA 1.633 63.086 62.100 -1.079 0.000 1.118 40 T CB -0.253 67.899 68.868 -1.193 0.000 0.909 40 T HN 0.451 nan 8.240 nan 0.000 0.501 41 T N 0.618 114.962 114.554 -0.350 0.000 3.031 41 T HA 0.205 4.552 4.350 -0.004 0.000 0.254 41 T C 0.977 175.612 174.700 -0.108 0.000 1.060 41 T CA -0.247 61.748 62.100 -0.174 0.000 1.135 41 T CB -0.022 68.757 68.868 -0.148 0.000 0.896 41 T HN 0.385 nan 8.240 nan 0.000 0.472 42 R N 3.083 123.507 120.500 -0.127 0.000 2.570 42 R HA 0.186 4.524 4.340 -0.004 0.000 0.277 42 R C -0.206 176.066 176.300 -0.047 0.000 1.039 42 R CA 0.471 56.523 56.100 -0.081 0.000 1.065 42 R CB 0.295 30.537 30.300 -0.097 0.000 0.964 42 R HN 0.317 nan 8.270 nan 0.000 0.428 43 T N -0.481 114.049 114.554 -0.040 0.000 2.907 43 T HA 0.200 4.548 4.350 -0.004 0.000 0.290 43 T C 1.131 175.804 174.700 -0.044 0.000 1.066 43 T CA -0.286 61.793 62.100 -0.035 0.000 1.012 43 T CB 1.689 70.546 68.868 -0.019 0.000 1.184 43 T HN 0.638 nan 8.240 nan 0.000 0.522 44 T N -1.882 112.644 114.554 -0.046 0.000 3.043 44 T HA 0.168 4.516 4.350 -0.004 0.000 0.263 44 T C 0.541 175.223 174.700 -0.030 0.000 1.094 44 T CA 0.261 62.335 62.100 -0.044 0.000 1.127 44 T CB -0.527 68.310 68.868 -0.051 0.000 0.905 44 T HN 0.923 nan 8.240 nan 0.000 0.490 45 K N 0.498 120.883 120.400 -0.025 0.000 2.482 45 K HA 0.708 5.025 4.320 -0.004 0.000 0.257 45 K C -3.502 173.089 176.600 -0.015 0.000 0.969 45 K CA -2.636 53.641 56.287 -0.018 0.000 0.842 45 K CB 1.354 33.844 32.500 -0.015 0.000 1.359 45 K HN -0.176 nan 8.250 nan 0.000 0.441 46 P HA 0.104 nan 4.420 nan 0.000 0.272 46 P C -0.829 176.466 177.300 -0.008 0.000 1.240 46 P CA -0.253 62.842 63.100 -0.010 0.000 0.791 46 P CB 0.184 31.879 31.700 -0.008 0.000 0.978 47 N N -2.202 116.495 118.700 -0.006 0.000 2.735 47 N HA -0.122 4.615 4.740 -0.004 0.000 0.248 47 N C -0.171 175.337 175.510 -0.003 0.000 1.083 47 N CA 1.489 54.537 53.050 -0.004 0.000 0.703 47 N CB -2.040 36.445 38.487 -0.003 0.000 1.005 47 N HN 0.707 nan 8.380 nan 0.000 0.550 48 T N -2.620 111.932 114.554 -0.004 0.000 2.887 48 T HA 0.832 5.179 4.350 -0.004 0.000 0.292 48 T C -0.046 174.655 174.700 0.001 0.000 1.087 48 T CA -1.005 61.094 62.100 -0.002 0.000 1.009 48 T CB 3.246 72.110 68.868 -0.006 0.000 1.203 48 T HN 0.489 nan 8.240 nan 0.000 0.518 49 R N 0.382 120.887 120.500 0.008 0.000 2.752 49 R HA 0.641 4.979 4.340 -0.004 0.000 0.271 49 R C -1.417 174.905 176.300 0.036 0.000 1.026 49 R CA -1.038 55.073 56.100 0.018 0.000 0.901 49 R CB 0.902 31.214 30.300 0.019 0.000 1.243 49 R HN 0.535 nan 8.270 nan 0.000 0.463 50 N N -0.589 118.147 118.700 0.061 0.000 2.518 50 N HA 0.636 5.373 4.740 -0.004 0.000 0.284 50 N C -1.081 174.496 175.510 0.112 0.000 1.230 50 N CA -0.486 52.633 53.050 0.114 0.000 0.941 50 N CB 1.918 40.548 38.487 0.238 0.000 1.219 50 N HN 0.720 nan 8.380 nan 0.000 0.560 51 A N -0.123 122.780 122.820 0.139 0.000 2.356 51 A HA 0.687 5.004 4.320 -0.004 0.000 0.323 51 A C -0.543 177.163 177.584 0.204 0.000 1.119 51 A CA -0.648 51.466 52.037 0.128 0.000 0.790 51 A CB 0.817 19.868 19.000 0.085 0.000 1.273 51 A HN 0.412 nan 8.150 nan 0.000 0.452 52 V N -0.163 119.857 119.914 0.177 0.000 2.487 52 V HA 0.747 4.864 4.120 -0.004 0.000 0.298 52 V C -0.582 175.613 176.094 0.168 0.000 1.028 52 V CA -0.537 61.894 62.300 0.219 0.000 0.860 52 V CB 0.971 32.927 31.823 0.223 0.000 0.991 52 V HN 0.679 nan 8.190 nan 0.000 0.427 53 I N 6.472 127.142 120.570 0.166 0.000 2.404 53 I HA 0.700 4.868 4.170 -0.004 0.000 0.293 53 I C 0.004 176.181 176.117 0.100 0.000 0.992 53 I CA -0.533 60.832 61.300 0.108 0.000 1.149 53 I CB 1.869 39.922 38.000 0.089 0.000 1.315 53 I HN 0.895 nan 8.210 nan 0.000 0.446 54 M N 4.153 123.795 119.600 0.069 0.000 2.569 54 M HA 0.722 5.199 4.480 -0.004 0.000 0.279 54 M C -0.610 175.698 176.300 0.014 0.000 1.253 54 M CA -0.693 54.636 55.300 0.048 0.000 0.867 54 M CB 1.961 34.636 32.600 0.125 0.000 1.727 54 M HN 0.471 nan 8.290 nan 0.000 0.467 55 G N 0.657 109.444 108.800 -0.021 0.000 2.537 55 G HA2 0.329 4.286 3.960 -0.004 0.000 0.273 55 G HA3 0.329 4.286 3.960 -0.004 0.000 0.273 55 G C 0.230 175.139 174.900 0.015 0.000 1.189 55 G CA -0.620 44.458 45.100 -0.038 0.000 0.881 55 G HN 1.001 nan 8.290 nan 0.000 0.535 56 R N 0.114 120.593 120.500 -0.034 0.000 2.096 56 R HA -0.087 4.251 4.340 -0.004 0.000 0.235 56 R C 2.259 178.616 176.300 0.094 0.000 1.127 56 R CA 1.600 57.713 56.100 0.022 0.000 0.968 56 R CB -0.233 29.995 30.300 -0.120 0.000 0.861 56 R HN 0.595 nan 8.270 nan 0.000 0.440 57 K N -0.698 119.713 120.400 0.019 0.000 2.057 57 K HA -0.093 4.224 4.320 -0.004 0.000 0.207 57 K C 2.047 178.659 176.600 0.021 0.000 1.049 57 K CA 2.025 58.316 56.287 0.007 0.000 0.931 57 K CB -0.144 32.333 32.500 -0.037 0.000 0.714 57 K HN 0.191 nan 8.250 nan 0.000 0.440 58 T N 0.756 115.326 114.554 0.026 0.000 2.777 58 T HA -0.176 4.172 4.350 -0.004 0.000 0.266 58 T C 1.215 175.977 174.700 0.103 0.000 1.040 58 T CA 0.934 63.047 62.100 0.022 0.000 1.141 58 T CB -0.255 68.612 68.868 -0.002 0.000 0.868 58 T HN 0.459 nan 8.240 nan 0.000 0.444 59 W N 2.259 123.552 121.300 -0.012 0.000 2.338 59 W HA -0.154 4.503 4.660 -0.004 0.000 0.304 59 W C 1.675 178.208 176.519 0.024 0.000 1.212 59 W CA 1.344 58.705 57.345 0.026 0.000 1.264 59 W CB -0.178 29.314 29.460 0.054 0.000 1.142 59 W HN 0.393 nan 8.180 nan 0.000 0.512 60 E N 0.126 120.380 120.200 0.090 0.000 2.268 60 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 60 E C 2.292 178.832 176.600 -0.100 0.000 0.995 60 E CA 1.585 57.963 56.400 -0.037 0.000 0.836 60 E CB -0.219 29.517 29.700 0.060 0.000 0.763 60 E HN 0.227 nan 8.360 nan 0.000 0.491 61 S N 0.429 116.080 115.700 -0.082 0.000 2.481 61 S HA -0.029 4.439 4.470 -0.004 0.000 0.231 61 S C 0.913 175.443 174.600 -0.116 0.000 0.996 61 S CA 0.066 58.210 58.200 -0.094 0.000 0.942 61 S CB -0.276 62.870 63.200 -0.090 0.000 0.768 61 S HN 0.058 nan 8.310 nan 0.000 0.520 62 I N 2.899 123.369 120.570 -0.166 0.000 2.371 62 I HA 0.337 4.505 4.170 -0.004 0.000 0.290 62 I C -2.499 173.525 176.117 -0.154 0.000 1.028 62 I CA -2.700 58.504 61.300 -0.161 0.000 1.345 62 I CB 0.841 38.706 38.000 -0.225 0.000 1.407 62 I HN -0.032 nan 8.210 nan 0.000 0.501 63 P HA -0.049 nan 4.420 nan 0.000 0.265 63 P C 0.431 177.695 177.300 -0.059 0.000 1.193 63 P CA -0.167 62.953 63.100 0.033 0.000 0.765 63 P CB 0.480 32.341 31.700 0.269 0.000 0.823 64 Q N 4.766 124.491 119.800 -0.126 0.000 2.217 64 Q HA -0.265 4.072 4.340 -0.004 0.000 0.209 64 Q C 1.215 177.097 176.000 -0.197 0.000 0.988 64 Q CA 1.449 57.152 55.803 -0.165 0.000 0.878 64 Q CB -0.481 28.191 28.738 -0.112 0.000 0.909 64 Q HN 0.362 nan 8.270 nan 0.000 0.424 65 K N -0.295 119.925 120.400 -0.299 0.000 2.432 65 K HA -0.043 4.274 4.320 -0.004 0.000 0.196 65 K C 0.556 176.790 176.600 -0.610 0.000 1.038 65 K CA 0.590 56.591 56.287 -0.477 0.000 0.986 65 K CB 0.059 32.178 32.500 -0.635 0.000 0.782 65 K HN 0.282 nan 8.250 nan 0.000 0.485 66 F N 2.379 122.277 119.950 -0.087 0.000 2.641 66 F HA 0.245 4.769 4.527 -0.004 0.000 0.302 66 F C 0.632 176.370 175.800 -0.103 0.000 1.098 66 F CA -0.710 57.244 58.000 -0.076 0.000 1.318 66 F CB 0.312 39.268 39.000 -0.072 0.000 1.035 66 F HN 0.003 nan 8.300 nan 0.000 0.551 67 R N 0.643 121.108 120.500 -0.057 0.000 2.740 67 R HA 0.601 4.938 4.340 -0.004 0.000 0.282 67 R C -3.049 173.264 176.300 0.023 0.000 0.969 67 R CA -1.810 54.215 56.100 -0.125 0.000 0.918 67 R CB 0.952 30.870 30.300 -0.637 0.000 1.175 67 R HN -0.189 nan 8.270 nan 0.000 0.464 68 P HA 0.107 nan 4.420 nan 0.000 0.274 68 P C -0.214 177.205 177.300 0.198 0.000 1.246 68 P CA -0.526 62.767 63.100 0.321 0.000 0.795 68 P CB 0.775 32.677 31.700 0.336 0.000 1.006 69 L N 2.465 123.828 121.223 0.232 0.000 2.513 69 L HA 0.111 4.449 4.340 -0.004 0.000 0.272 69 L C -1.703 175.243 176.870 0.127 0.000 1.187 69 L CA -1.568 53.374 54.840 0.171 0.000 0.895 69 L CB -0.417 41.761 42.059 0.199 0.000 1.147 69 L HN 0.265 nan 8.230 nan 0.000 0.483 70 P HA 0.040 nan 4.420 nan 0.000 0.272 70 P C -0.285 177.040 177.300 0.041 0.000 1.223 70 P CA -0.020 63.121 63.100 0.068 0.000 0.784 70 P CB 0.531 32.269 31.700 0.062 0.000 0.923 71 D N -1.289 119.131 120.400 0.034 0.000 3.079 71 D HA -0.183 4.454 4.640 -0.004 0.000 0.214 71 D C 0.007 176.317 176.300 0.016 0.000 1.145 71 D CA 1.237 55.246 54.000 0.016 0.000 0.958 71 D CB -1.012 39.787 40.800 -0.001 0.000 1.117 71 D HN 0.553 nan 8.370 nan 0.000 0.416 72 R N -0.530 119.992 120.500 0.035 0.000 2.771 72 R HA 0.575 4.912 4.340 -0.004 0.000 0.274 72 R C -0.617 175.722 176.300 0.066 0.000 0.987 72 R CA -0.995 55.133 56.100 0.046 0.000 0.908 72 R CB 1.746 32.072 30.300 0.043 0.000 1.213 72 R HN -0.024 nan 8.270 nan 0.000 0.468 73 L N 1.857 123.118 121.223 0.064 0.000 2.367 73 L HA 0.254 4.591 4.340 -0.004 0.000 0.275 73 L C -0.727 176.190 176.870 0.078 0.000 1.129 73 L CA 0.462 55.337 54.840 0.058 0.000 0.839 73 L CB 0.459 42.544 42.059 0.043 0.000 1.133 73 L HN 0.509 nan 8.230 nan 0.000 0.453 74 N N 6.628 125.372 118.700 0.074 0.000 2.424 74 N HA 0.436 5.174 4.740 -0.004 0.000 0.271 74 N C -1.109 174.396 175.510 -0.008 0.000 0.985 74 N CA -0.465 52.635 53.050 0.083 0.000 0.921 74 N CB 1.514 40.098 38.487 0.162 0.000 1.149 74 N HN 0.516 nan 8.380 nan 0.000 0.492 75 I N 3.350 123.923 120.570 0.005 0.000 2.406 75 I HA 0.420 4.588 4.170 -0.004 0.000 0.290 75 I C -0.710 175.383 176.117 -0.040 0.000 0.999 75 I CA -0.739 60.550 61.300 -0.019 0.000 1.124 75 I CB 1.437 39.448 38.000 0.018 0.000 1.289 75 I HN 0.279 nan 8.210 nan 0.000 0.441 76 I N 6.830 127.349 120.570 -0.085 0.000 2.465 76 I HA 0.397 4.564 4.170 -0.004 0.000 0.291 76 I C -0.485 175.642 176.117 0.016 0.000 1.014 76 I CA -0.258 60.984 61.300 -0.098 0.000 1.093 76 I CB 1.757 39.540 38.000 -0.362 0.000 1.267 76 I HN 0.331 nan 8.210 nan 0.000 0.431 77 L N 4.876 126.084 121.223 -0.025 0.000 2.289 77 L HA 0.692 5.029 4.340 -0.004 0.000 0.285 77 L C 0.053 176.766 176.870 -0.263 0.000 1.049 77 L CA -0.191 54.610 54.840 -0.065 0.000 0.804 77 L CB 1.563 43.590 42.059 -0.054 0.000 1.195 77 L HN 0.673 nan 8.230 nan 0.000 0.428 78 S N 2.211 117.650 115.700 -0.436 0.000 2.546 78 S HA 0.387 4.854 4.470 -0.004 0.000 0.272 78 S C 0.438 174.802 174.600 -0.393 0.000 1.140 78 S CA -0.783 57.008 58.200 -0.680 0.000 0.920 78 S CB 1.619 63.897 63.200 -1.537 0.000 1.083 78 S HN 0.690 nan 8.310 nan 0.000 0.476 79 R N 1.910 122.256 120.500 -0.258 0.000 2.328 79 R HA 0.058 4.396 4.340 -0.004 0.000 0.207 79 R C 1.112 177.338 176.300 -0.123 0.000 1.056 79 R CA 0.941 56.957 56.100 -0.140 0.000 1.016 79 R CB -0.135 30.106 30.300 -0.098 0.000 0.872 79 R HN 0.487 nan 8.270 nan 0.000 0.471 80 S N -0.479 115.106 115.700 -0.192 0.000 2.535 80 S HA 0.107 4.574 4.470 -0.004 0.000 0.214 80 S C -0.266 174.356 174.600 0.037 0.000 0.980 80 S CA 0.059 58.204 58.200 -0.093 0.000 0.907 80 S CB 0.138 63.282 63.200 -0.094 0.000 0.790 80 S HN 0.122 nan 8.310 nan 0.000 0.510 81 Y N 2.363 122.628 120.300 -0.058 0.000 2.326 81 Y HA 0.503 5.051 4.550 -0.005 0.000 0.324 81 Y C 0.840 176.737 175.900 -0.006 0.000 1.291 81 Y CA -1.690 56.387 58.100 -0.039 0.000 1.348 81 Y CB 0.316 38.713 38.460 -0.105 0.000 1.294 81 Y HN -0.033 nan 8.280 nan 0.000 0.525 82 E N 0.719 121.042 120.200 0.205 0.000 2.214 82 E HA 0.199 4.547 4.350 -0.004 0.000 0.274 82 E C -0.860 175.795 176.600 0.092 0.000 0.977 82 E CA -0.822 55.641 56.400 0.105 0.000 0.827 82 E CB 0.897 30.634 29.700 0.061 0.000 1.130 82 E HN 0.623 nan 8.360 nan 0.000 0.394 83 N N 1.968 120.705 118.700 0.062 0.000 2.440 83 N HA 0.008 4.745 4.740 -0.004 0.000 0.265 83 N C -0.172 175.342 175.510 0.007 0.000 1.239 83 N CA 0.666 53.741 53.050 0.042 0.000 0.909 83 N CB 0.581 39.084 38.487 0.028 0.000 1.066 83 N HN 0.341 nan 8.380 nan 0.000 0.474 84 E N 3.014 123.203 120.200 -0.018 0.000 2.335 84 E HA 0.241 4.588 4.350 -0.004 0.000 0.280 84 E C -1.348 175.182 176.600 -0.117 0.000 0.918 84 E CA -0.622 55.733 56.400 -0.076 0.000 0.765 84 E CB 1.371 30.997 29.700 -0.123 0.000 1.218 84 E HN 0.400 nan 8.360 nan 0.000 0.425 85 I N 6.419 126.929 120.570 -0.100 0.000 2.291 85 I HA 0.148 4.316 4.170 -0.004 0.000 0.292 85 I C 1.179 177.212 176.117 -0.140 0.000 1.064 85 I CA -0.067 61.170 61.300 -0.105 0.000 1.269 85 I CB 0.593 38.555 38.000 -0.063 0.000 1.418 85 I HN 0.678 nan 8.210 nan 0.000 0.485 86 I N 4.725 125.176 120.570 -0.198 0.000 2.162 86 I HA -0.172 3.996 4.170 -0.004 0.000 0.238 86 I C 0.686 176.732 176.117 -0.118 0.000 1.076 86 I CA 1.413 62.588 61.300 -0.207 0.000 1.353 86 I CB -0.004 37.812 38.000 -0.306 0.000 1.063 86 I HN 0.728 nan 8.210 nan 0.000 0.408 87 D N -2.378 117.967 120.400 -0.092 0.000 2.921 87 D HA 0.040 4.678 4.640 -0.004 0.000 0.329 87 D C 0.192 176.470 176.300 -0.037 0.000 1.293 87 D CA -0.522 53.448 54.000 -0.051 0.000 0.964 87 D CB 0.074 40.854 40.800 -0.034 0.000 1.435 87 D HN -0.167 nan 8.370 nan 0.000 0.548 88 D N -1.463 118.926 120.400 -0.019 0.000 2.263 88 D HA -0.038 4.599 4.640 -0.004 0.000 0.208 88 D C 0.658 176.957 176.300 -0.000 0.000 0.971 88 D CA 1.271 55.265 54.000 -0.009 0.000 0.867 88 D CB -0.087 40.711 40.800 -0.003 0.000 0.929 88 D HN 0.424 nan 8.370 nan 0.000 0.492 89 N N -1.407 117.298 118.700 0.007 0.000 2.250 89 N HA 0.243 4.980 4.740 -0.004 0.000 0.190 89 N C -0.352 175.172 175.510 0.023 0.000 1.116 89 N CA -0.014 53.053 53.050 0.029 0.000 0.881 89 N CB 1.387 39.908 38.487 0.056 0.000 1.006 89 N HN 0.099 nan 8.380 nan 0.000 0.491 90 I N 1.382 121.938 120.570 -0.023 0.000 2.533 90 I HA 0.422 4.590 4.170 -0.004 0.000 0.290 90 I C -1.162 174.877 176.117 -0.131 0.000 1.056 90 I CA -0.605 60.645 61.300 -0.083 0.000 1.057 90 I CB 2.332 40.272 38.000 -0.100 0.000 1.240 90 I HN -0.173 nan 8.210 nan 0.000 0.423 91 I N 4.512 125.008 120.570 -0.124 0.000 2.647 91 I HA 0.382 4.549 4.170 -0.004 0.000 0.295 91 I C -0.695 175.399 176.117 -0.037 0.000 1.078 91 I CA -0.579 60.660 61.300 -0.101 0.000 1.048 91 I CB 2.387 40.360 38.000 -0.045 0.000 1.239 91 I HN 0.520 nan 8.210 nan 0.000 0.421 92 H N 3.605 122.539 119.070 -0.227 0.000 2.457 92 H HA 0.720 5.273 4.556 -0.004 0.000 0.335 92 H C -0.583 174.716 175.328 -0.049 0.000 1.115 92 H CA -0.859 55.041 56.048 -0.247 0.000 1.219 92 H CB 2.102 31.496 29.762 -0.612 0.000 1.471 92 H HN 0.690 nan 8.280 nan 0.000 0.491 93 A N 1.490 124.413 122.820 0.173 0.000 2.386 93 A HA 0.288 4.605 4.320 -0.004 0.000 0.311 93 A C 0.657 178.319 177.584 0.130 0.000 1.068 93 A CA -0.647 51.459 52.037 0.115 0.000 0.743 93 A CB 1.200 20.236 19.000 0.061 0.000 1.258 93 A HN 0.777 nan 8.150 nan 0.000 0.429 94 S N 0.191 115.942 115.700 0.086 0.000 2.548 94 S HA 0.329 4.796 4.470 -0.004 0.000 0.215 94 S C 0.557 175.163 174.600 0.010 0.000 0.976 94 S CA 0.606 58.836 58.200 0.049 0.000 0.908 94 S CB -0.541 62.691 63.200 0.054 0.000 0.781 94 S HN 1.856 nan 8.310 nan 0.000 0.519 95 S N -0.627 115.081 115.700 0.014 0.000 2.588 95 S HA 0.572 5.039 4.470 -0.004 0.000 0.269 95 S C 0.395 175.001 174.600 0.010 0.000 1.157 95 S CA -0.938 57.264 58.200 0.005 0.000 0.824 95 S CB 0.180 63.385 63.200 0.008 0.000 1.126 95 S HN 0.056 nan 8.310 nan 0.000 0.464 96 I N 1.133 121.708 120.570 0.009 0.000 2.226 96 I HA -0.176 3.991 4.170 -0.004 0.000 0.245 96 I C 2.365 178.494 176.117 0.020 0.000 1.100 96 I CA 1.621 62.931 61.300 0.017 0.000 1.374 96 I CB -0.424 37.589 38.000 0.021 0.000 1.057 96 I HN 0.729 nan 8.210 nan 0.000 0.413 97 E N 0.588 120.799 120.200 0.017 0.000 2.085 97 E HA -0.179 4.168 4.350 -0.004 0.000 0.194 97 E C 2.307 178.917 176.600 0.017 0.000 0.994 97 E CA 1.442 57.852 56.400 0.017 0.000 0.801 97 E CB -0.286 29.422 29.700 0.014 0.000 0.743 97 E HN 0.273 nan 8.360 nan 0.000 0.453 98 S N 0.204 115.914 115.700 0.018 0.000 2.368 98 S HA -0.181 4.286 4.470 -0.004 0.000 0.225 98 S C 2.091 176.704 174.600 0.021 0.000 1.030 98 S CA 1.246 59.457 58.200 0.019 0.000 0.999 98 S CB -0.437 62.776 63.200 0.023 0.000 0.844 98 S HN 0.479 nan 8.310 nan 0.000 0.459 99 S N 2.111 117.825 115.700 0.024 0.000 2.383 99 S HA -0.027 4.441 4.470 -0.004 0.000 0.229 99 S C 1.701 176.316 174.600 0.025 0.000 1.030 99 S CA 0.987 59.203 58.200 0.026 0.000 1.002 99 S CB -0.738 62.479 63.200 0.029 0.000 0.829 99 S HN 0.463 nan 8.310 nan 0.000 0.467 100 L N 1.155 122.392 121.223 0.024 0.000 2.551 100 L HA 0.135 4.473 4.340 -0.004 0.000 0.228 100 L C 1.670 178.550 176.870 0.017 0.000 1.153 100 L CA 0.749 55.602 54.840 0.022 0.000 0.851 100 L CB -0.633 41.440 42.059 0.023 0.000 0.959 100 L HN 0.401 nan 8.230 nan 0.000 0.451 101 N N -0.758 117.951 118.700 0.015 0.000 2.236 101 N HA 0.144 4.881 4.740 -0.004 0.000 0.196 101 N C 0.819 176.335 175.510 0.010 0.000 1.114 101 N CA -0.045 53.011 53.050 0.011 0.000 0.859 101 N CB 0.509 39.002 38.487 0.010 0.000 0.982 101 N HN 0.219 nan 8.380 nan 0.000 0.493 102 L N 0.984 122.214 121.223 0.012 0.000 3.017 102 L HA 0.231 4.568 4.340 -0.004 0.000 0.255 102 L C 0.336 177.213 176.870 0.011 0.000 1.247 102 L CA -0.126 54.720 54.840 0.009 0.000 1.038 102 L CB 0.801 42.866 42.059 0.010 0.000 1.380 102 L HN 0.062 nan 8.230 nan 0.000 0.548 103 V N -4.569 115.352 119.914 0.012 0.000 2.915 103 V HA 0.178 4.295 4.120 -0.004 0.000 0.364 103 V C 1.482 177.581 176.094 0.008 0.000 1.354 103 V CA 0.326 62.634 62.300 0.013 0.000 1.213 103 V CB 0.190 32.023 31.823 0.017 0.000 1.268 103 V HN 0.320 nan 8.190 nan 0.000 0.557 104 S N -0.531 115.172 115.700 0.006 0.000 2.481 104 S HA -0.088 4.380 4.470 -0.004 0.000 0.231 104 S C 0.937 175.538 174.600 0.002 0.000 0.996 104 S CA 1.285 59.487 58.200 0.003 0.000 0.942 104 S CB -0.300 62.901 63.200 0.002 0.000 0.768 104 S HN 0.605 nan 8.310 nan 0.000 0.520 105 D N 1.368 121.770 120.400 0.004 0.000 2.363 105 D HA 0.248 4.886 4.640 -0.004 0.000 0.214 105 D C 0.621 176.925 176.300 0.006 0.000 1.093 105 D CA 0.125 54.127 54.000 0.004 0.000 0.837 105 D CB 0.882 41.684 40.800 0.003 0.000 0.948 105 D HN 0.533 nan 8.370 nan 0.000 0.507 106 V N -2.544 117.374 119.914 0.008 0.000 3.103 106 V HA 0.454 4.572 4.120 -0.004 0.000 0.318 106 V C 1.147 177.242 176.094 0.001 0.000 1.114 106 V CA -0.786 61.520 62.300 0.011 0.000 1.020 106 V CB 2.658 34.496 31.823 0.025 0.000 1.085 106 V HN -0.221 nan 8.190 nan 0.000 0.446 107 E N 0.650 120.851 120.200 0.001 0.000 2.024 107 E HA 0.206 4.553 4.350 -0.004 0.000 0.190 107 E C 0.840 177.418 176.600 -0.036 0.000 0.974 107 E CA 0.324 56.714 56.400 -0.016 0.000 0.810 107 E CB 0.373 30.063 29.700 -0.017 0.000 0.775 107 E HN 0.704 nan 8.360 nan 0.000 0.453 108 R N -0.283 120.194 120.500 -0.038 0.000 2.892 108 R HA 0.533 4.870 4.340 -0.004 0.000 0.265 108 R C -1.351 174.872 176.300 -0.129 0.000 1.025 108 R CA -0.859 55.159 56.100 -0.138 0.000 0.982 108 R CB 2.437 32.580 30.300 -0.261 0.000 1.185 108 R HN -0.034 nan 8.270 nan 0.000 0.484 109 V N 2.433 122.199 119.914 -0.248 0.000 2.487 109 V HA 0.453 4.571 4.120 -0.004 0.000 0.298 109 V C -1.083 174.850 176.094 -0.268 0.000 1.028 109 V CA -0.639 61.588 62.300 -0.122 0.000 0.860 109 V CB 1.375 33.177 31.823 -0.034 0.000 0.991 109 V HN 0.509 nan 8.190 nan 0.000 0.427 110 F N 4.384 124.396 119.950 0.104 0.000 2.458 110 F HA 0.607 5.132 4.527 -0.003 0.000 0.336 110 F C 0.227 176.122 175.800 0.157 0.000 1.114 110 F CA -0.613 57.470 58.000 0.139 0.000 0.987 110 F CB 1.652 40.723 39.000 0.119 0.000 1.130 110 F HN 0.262 nan 8.300 nan 0.000 0.458 111 I N 5.404 126.181 120.570 0.344 0.000 2.312 111 I HA 0.234 4.402 4.170 -0.004 0.000 0.291 111 I C 0.899 177.246 176.117 0.384 0.000 1.031 111 I CA -0.140 61.331 61.300 0.285 0.000 1.293 111 I CB 1.028 39.181 38.000 0.255 0.000 1.403 111 I HN 0.670 nan 8.210 nan 0.000 0.484 112 I N 2.990 123.725 120.570 0.275 0.000 3.976 112 I HA 0.648 4.815 4.170 -0.004 0.000 0.337 112 I C 0.589 176.724 176.117 0.029 0.000 1.359 112 I CA -0.217 61.262 61.300 0.298 0.000 1.098 112 I CB 0.169 38.420 38.000 0.418 0.000 1.027 112 I HN 0.686 nan 8.210 nan 0.000 0.394 113 G N 0.232 108.794 108.800 -0.398 0.000 2.381 113 G HA2 0.233 4.191 3.960 -0.004 0.000 0.672 113 G HA3 0.233 4.191 3.960 -0.004 0.000 0.672 113 G C -0.324 174.325 174.900 -0.417 0.000 1.324 113 G CA -0.581 44.038 45.100 -0.802 0.000 0.975 113 G HN 0.512 nan 8.290 nan 0.000 0.593 114 G N -1.025 107.569 108.800 -0.343 0.000 2.630 114 G HA2 0.721 4.678 3.960 -0.004 0.000 0.223 114 G HA3 0.721 4.678 3.960 -0.004 0.000 0.223 114 G C 1.655 176.349 174.900 -0.343 0.000 1.434 114 G CA 1.269 46.169 45.100 -0.334 0.000 1.057 114 G HN 1.984 nan 8.290 nan 0.000 0.570 115 A N -0.798 121.986 122.820 -0.060 0.000 1.873 115 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 115 A C 2.119 179.753 177.584 0.083 0.000 1.193 115 A CA 2.438 54.531 52.037 0.092 0.000 0.629 115 A CB -0.839 18.192 19.000 0.052 0.000 0.826 115 A HN 0.731 nan 8.150 nan 0.000 0.447 116 E N -0.587 119.619 120.200 0.010 0.000 2.058 116 E HA -0.190 4.157 4.350 -0.004 0.000 0.194 116 E C 1.908 178.527 176.600 0.030 0.000 0.997 116 E CA 1.420 57.833 56.400 0.022 0.000 0.801 116 E CB -0.152 29.543 29.700 -0.009 0.000 0.746 116 E HN 0.513 nan 8.360 nan 0.000 0.450 117 I N 0.584 121.130 120.570 -0.040 0.000 2.179 117 I HA -0.265 3.902 4.170 -0.004 0.000 0.242 117 I C 2.212 178.375 176.117 0.077 0.000 1.088 117 I CA 1.383 62.662 61.300 -0.034 0.000 1.357 117 I CB -1.482 36.441 38.000 -0.128 0.000 1.051 117 I HN 0.231 nan 8.210 nan 0.000 0.409 118 Y N 1.719 122.095 120.300 0.126 0.000 2.114 118 Y HA -0.224 4.323 4.550 -0.005 0.000 0.282 118 Y C 2.490 178.544 175.900 0.257 0.000 1.165 118 Y CA 1.232 59.465 58.100 0.222 0.000 1.148 118 Y CB -1.242 37.403 38.460 0.308 0.000 0.972 118 Y HN 0.306 nan 8.280 nan 0.000 0.504 119 N N 0.109 119.036 118.700 0.378 0.000 2.309 119 N HA -0.128 4.609 4.740 -0.004 0.000 0.182 119 N C 1.508 177.128 175.510 0.183 0.000 1.018 119 N CA 1.185 54.401 53.050 0.278 0.000 0.876 119 N CB -0.269 38.342 38.487 0.206 0.000 0.972 119 N HN 0.549 nan 8.380 nan 0.000 0.434 120 E N -0.084 120.202 120.200 0.143 0.000 2.230 120 E HA 0.096 4.443 4.350 -0.004 0.000 0.192 120 E C 1.502 178.157 176.600 0.091 0.000 0.987 120 E CA 0.273 56.730 56.400 0.095 0.000 0.841 120 E CB 0.201 29.938 29.700 0.063 0.000 0.783 120 E HN 0.237 nan 8.360 nan 0.000 0.481 121 L N 0.185 121.477 121.223 0.115 0.000 2.513 121 L HA 0.048 4.385 4.340 -0.004 0.000 0.222 121 L C 2.047 178.954 176.870 0.063 0.000 1.096 121 L CA -0.152 54.743 54.840 0.092 0.000 0.857 121 L CB 0.196 42.321 42.059 0.111 0.000 1.026 121 L HN 0.136 nan 8.230 nan 0.000 0.469 122 I N 0.552 121.140 120.570 0.031 0.000 2.335 122 I HA -0.297 3.870 4.170 -0.004 0.000 0.251 122 I C 1.440 177.593 176.117 0.061 0.000 1.129 122 I CA 1.873 63.113 61.300 -0.100 0.000 1.402 122 I CB -0.263 37.546 38.000 -0.317 0.000 1.069 122 I HN 0.279 nan 8.210 nan 0.000 0.424 123 N N -0.188 118.555 118.700 0.072 0.000 2.322 123 N HA 0.034 4.771 4.740 -0.004 0.000 0.194 123 N C 0.209 175.751 175.510 0.052 0.000 1.126 123 N CA -0.139 52.955 53.050 0.073 0.000 0.845 123 N CB -0.259 38.266 38.487 0.064 0.000 0.976 123 N HN 0.371 nan 8.380 nan 0.000 0.475 124 N N 0.439 119.174 118.700 0.058 0.000 2.442 124 N HA -0.008 4.729 4.740 -0.004 0.000 0.265 124 N C 1.210 176.743 175.510 0.038 0.000 1.138 124 N CA -0.302 52.775 53.050 0.044 0.000 0.956 124 N CB 0.641 39.158 38.487 0.050 0.000 1.067 124 N HN 0.054 nan 8.380 nan 0.000 0.474 125 S N 3.695 119.404 115.700 0.014 0.000 2.469 125 S HA -0.131 4.337 4.470 -0.004 0.000 0.238 125 S C 1.561 176.164 174.600 0.005 0.000 0.998 125 S CA 0.656 58.851 58.200 -0.007 0.000 0.957 125 S CB -0.322 62.866 63.200 -0.020 0.000 0.764 125 S HN 0.631 nan 8.310 nan 0.000 0.514 126 L N 1.074 122.311 121.223 0.023 0.000 2.201 126 L HA 0.105 4.443 4.340 -0.004 0.000 0.212 126 L C 0.576 177.478 176.870 0.053 0.000 1.105 126 L CA 0.265 55.123 54.840 0.029 0.000 0.775 126 L CB -0.412 41.664 42.059 0.029 0.000 0.913 126 L HN 0.211 nan 8.230 nan 0.000 0.440 127 V N 0.718 120.680 119.914 0.081 0.000 2.439 127 V HA 0.001 4.118 4.120 -0.004 0.000 0.271 127 V C 1.111 177.317 176.094 0.187 0.000 1.040 127 V CA 0.651 63.034 62.300 0.138 0.000 1.002 127 V CB 1.085 33.000 31.823 0.153 0.000 1.000 127 V HN 0.381 nan 8.190 nan 0.000 0.477 128 S N 2.676 118.472 115.700 0.160 0.000 2.603 128 S HA 0.292 4.759 4.470 -0.004 0.000 0.232 128 S C 0.196 174.816 174.600 0.034 0.000 1.016 128 S CA -0.261 57.969 58.200 0.050 0.000 0.976 128 S CB 0.056 63.208 63.200 -0.080 0.000 0.921 128 S HN 0.792 nan 8.310 nan 0.000 0.516 129 H N 0.013 119.258 119.070 0.292 0.000 2.930 129 H HA 0.649 5.204 4.556 -0.003 0.000 0.371 129 H C -1.361 173.992 175.328 0.042 0.000 1.169 129 H CA -0.760 55.418 56.048 0.217 0.000 1.157 129 H CB 1.683 31.465 29.762 0.033 0.000 1.789 129 H HN 0.093 nan 8.280 nan 0.000 0.547 130 L N 3.374 124.645 121.223 0.080 0.000 2.333 130 L HA 0.401 4.738 4.340 -0.004 0.000 0.280 130 L C -1.078 175.842 176.870 0.083 0.000 1.004 130 L CA -0.808 53.945 54.840 -0.144 0.000 0.820 130 L CB 1.447 43.150 42.059 -0.594 0.000 1.247 130 L HN 0.288 nan 8.230 nan 0.000 0.416 131 L N 5.299 126.572 121.223 0.082 0.000 2.283 131 L HA 0.499 4.837 4.340 -0.004 0.000 0.281 131 L C -0.351 176.636 176.870 0.195 0.000 1.033 131 L CA 0.249 55.185 54.840 0.160 0.000 0.848 131 L CB 1.091 43.237 42.059 0.144 0.000 1.226 131 L HN 0.433 nan 8.230 nan 0.000 0.429 132 I N 2.006 122.719 120.570 0.237 0.000 2.362 132 I HA 0.298 4.465 4.170 -0.004 0.000 0.289 132 I C 0.039 176.278 176.117 0.203 0.000 0.994 132 I CA -0.425 60.970 61.300 0.160 0.000 1.158 132 I CB 1.825 39.858 38.000 0.056 0.000 1.315 132 I HN 0.412 nan 8.210 nan 0.000 0.451 133 T N 5.694 120.337 114.554 0.147 0.000 2.723 133 T HA 0.165 4.513 4.350 -0.004 0.000 0.297 133 T C -0.014 174.671 174.700 -0.025 0.000 0.925 133 T CA -0.366 61.782 62.100 0.080 0.000 1.030 133 T CB -0.013 68.876 68.868 0.036 0.000 0.905 133 T HN 0.460 nan 8.240 nan 0.000 0.502 134 E N 3.576 123.778 120.200 0.003 0.000 2.089 134 E HA 0.297 4.645 4.350 -0.004 0.000 0.284 134 E C -0.234 176.333 176.600 -0.056 0.000 1.023 134 E CA -0.277 56.117 56.400 -0.010 0.000 0.819 134 E CB 0.881 30.620 29.700 0.065 0.000 1.076 134 E HN 0.574 nan 8.360 nan 0.000 0.396 135 I N 2.766 123.251 120.570 -0.141 0.000 2.385 135 I HA 0.225 4.392 4.170 -0.004 0.000 0.294 135 I C 0.306 176.410 176.117 -0.022 0.000 0.988 135 I CA -0.360 60.847 61.300 -0.155 0.000 1.265 135 I CB 1.186 38.861 38.000 -0.542 0.000 1.388 135 I HN 0.385 nan 8.210 nan 0.000 0.480 136 E N 3.626 123.870 120.200 0.073 0.000 2.312 136 E HA 0.562 4.909 4.350 -0.004 0.000 0.267 136 E C -1.422 175.276 176.600 0.163 0.000 0.894 136 E CA -0.932 55.525 56.400 0.096 0.000 0.773 136 E CB 2.821 32.547 29.700 0.043 0.000 1.241 136 E HN 0.523 nan 8.360 nan 0.000 0.432 137 H N 0.786 119.854 119.070 -0.004 0.000 2.996 137 H HA 0.231 4.784 4.556 -0.005 0.000 0.368 137 H C -2.101 173.175 175.328 -0.086 0.000 1.185 137 H CA -1.650 54.333 56.048 -0.110 0.000 1.160 137 H CB 1.755 31.424 29.762 -0.155 0.000 1.820 137 H HN 0.271 nan 8.280 nan 0.000 0.547 138 P HA -0.055 nan 4.420 nan 0.000 0.220 138 P C -0.348 176.960 177.300 0.015 0.000 1.148 138 P CA 0.959 63.968 63.100 -0.151 0.000 0.803 138 P CB 0.354 31.915 31.700 -0.232 0.000 0.782 139 S N -2.199 113.635 115.700 0.223 0.000 2.386 139 S HA 0.320 4.787 4.470 -0.004 0.000 0.152 139 S C -2.105 172.600 174.600 0.176 0.000 1.511 139 S CA -1.154 57.151 58.200 0.176 0.000 1.246 139 S CB 1.199 64.457 63.200 0.096 0.000 1.338 139 S HN -0.068 nan 8.310 nan 0.000 0.409 140 P HA -0.186 nan 4.420 nan 0.000 0.219 140 P C 1.461 178.760 177.300 -0.003 0.000 1.146 140 P CA 1.341 64.458 63.100 0.029 0.000 0.808 140 P CB 0.101 31.849 31.700 0.080 0.000 0.779 141 E N 0.578 120.787 120.200 0.016 0.000 2.265 141 E HA -0.100 4.247 4.350 -0.004 0.000 0.196 141 E C 1.457 178.044 176.600 -0.021 0.000 0.996 141 E CA 1.117 57.522 56.400 0.008 0.000 0.832 141 E CB -1.353 28.355 29.700 0.013 0.000 0.756 141 E HN 0.232 nan 8.360 nan 0.000 0.491 142 S N 0.799 116.474 115.700 -0.042 0.000 2.481 142 S HA 0.059 4.526 4.470 -0.004 0.000 0.231 142 S C 1.014 175.546 174.600 -0.113 0.000 0.996 142 S CA 0.201 58.362 58.200 -0.064 0.000 0.942 142 S CB 0.017 63.193 63.200 -0.040 0.000 0.768 142 S HN 0.189 nan 8.310 nan 0.000 0.520 143 I N 3.219 123.708 120.570 -0.135 0.000 2.312 143 I HA 0.240 4.407 4.170 -0.004 0.000 0.291 143 I C 0.252 176.276 176.117 -0.155 0.000 1.031 143 I CA -0.568 60.655 61.300 -0.128 0.000 1.293 143 I CB 0.197 38.162 38.000 -0.059 0.000 1.403 143 I HN 0.177 nan 8.210 nan 0.000 0.484 144 E N 8.265 128.285 120.200 -0.301 0.000 2.316 144 E HA 0.443 4.790 4.350 -0.004 0.000 0.275 144 E C -0.115 176.127 176.600 -0.598 0.000 1.029 144 E CA -0.173 55.908 56.400 -0.532 0.000 0.871 144 E CB 1.285 30.392 29.700 -0.988 0.000 1.022 144 E HN 0.604 nan 8.360 nan 0.000 0.418 145 M N 0.817 120.256 119.600 -0.268 0.000 2.520 145 M HA 0.305 4.782 4.480 -0.004 0.000 0.280 145 M C -1.552 174.787 176.300 0.066 0.000 1.232 145 M CA -0.715 54.540 55.300 -0.074 0.000 0.892 145 M CB 2.347 34.810 32.600 -0.229 0.000 1.728 145 M HN 0.266 nan 8.290 nan 0.000 0.475 146 D N -0.368 120.027 120.400 -0.009 0.000 2.525 146 D HA 0.238 4.875 4.640 -0.004 0.000 0.231 146 D C -0.689 175.542 176.300 -0.115 0.000 1.216 146 D CA 0.141 54.161 54.000 0.034 0.000 0.813 146 D CB 0.784 41.632 40.800 0.080 0.000 1.108 146 D HN 0.613 nan 8.370 nan 0.000 0.524 147 T N 0.351 114.617 114.554 -0.480 0.000 2.881 147 T HA 0.615 4.962 4.350 -0.004 0.000 0.290 147 T C -1.228 173.064 174.700 -0.680 0.000 1.000 147 T CA -0.411 61.487 62.100 -0.337 0.000 0.978 147 T CB 1.233 69.971 68.868 -0.216 0.000 0.997 147 T HN -0.069 nan 8.240 nan 0.000 0.443 148 F N 0.987 120.923 119.950 -0.024 0.000 2.626 148 F HA 0.583 5.108 4.527 -0.005 0.000 0.311 148 F C -0.426 175.297 175.800 -0.129 0.000 1.088 148 F CA -1.325 56.636 58.000 -0.065 0.000 0.949 148 F CB 1.318 40.285 39.000 -0.056 0.000 1.322 148 F HN 0.247 nan 8.300 nan 0.000 0.461 149 L N 2.507 123.682 121.223 -0.080 0.000 2.371 149 L HA 0.427 4.765 4.340 -0.004 0.000 0.272 149 L C -0.136 176.579 176.870 -0.259 0.000 1.124 149 L CA -0.653 53.926 54.840 -0.435 0.000 0.816 149 L CB 0.718 42.167 42.059 -1.016 0.000 1.129 149 L HN 0.443 nan 8.230 nan 0.000 0.448 150 K N 3.908 124.198 120.400 -0.184 0.000 2.682 150 K HA 0.378 4.695 4.320 -0.004 0.000 0.189 150 K C -1.272 175.461 176.600 0.221 0.000 1.062 150 K CA -0.255 56.046 56.287 0.023 0.000 0.997 150 K CB 0.407 32.955 32.500 0.080 0.000 1.405 150 K HN 0.174 nan 8.250 nan 0.000 0.588 151 F N 2.144 122.060 119.950 -0.056 0.000 2.443 151 F HA 0.364 4.889 4.527 -0.003 0.000 0.335 151 F C -1.533 174.249 175.800 -0.030 0.000 1.104 151 F CA -3.486 54.461 58.000 -0.087 0.000 1.013 151 F CB 0.815 39.662 39.000 -0.256 0.000 1.136 151 F HN 0.073 nan 8.300 nan 0.000 0.470 152 P HA 0.132 nan 4.420 nan 0.000 0.231 152 P C 0.753 178.222 177.300 0.282 0.000 1.811 152 P CA -0.123 63.101 63.100 0.207 0.000 1.051 152 P CB 0.413 32.228 31.700 0.192 0.000 1.951 153 L N 1.926 123.257 121.223 0.179 0.000 2.189 153 L HA -0.197 4.140 4.340 -0.004 0.000 0.214 153 L C 2.511 179.555 176.870 0.289 0.000 1.097 153 L CA 1.732 56.663 54.840 0.152 0.000 0.764 153 L CB -0.940 41.058 42.059 -0.103 0.000 0.900 153 L HN 0.311 nan 8.230 nan 0.000 0.436 154 E N -1.834 118.497 120.200 0.218 0.000 2.265 154 E HA -0.145 4.203 4.350 -0.004 0.000 0.196 154 E C 1.523 178.226 176.600 0.172 0.000 0.996 154 E CA 1.273 57.783 56.400 0.184 0.000 0.832 154 E CB -0.447 29.325 29.700 0.120 0.000 0.756 154 E HN 0.414 nan 8.360 nan 0.000 0.491 155 S N -0.177 115.636 115.700 0.189 0.000 2.577 155 S HA 0.148 4.615 4.470 -0.004 0.000 0.219 155 S C -0.592 173.951 174.600 -0.096 0.000 0.962 155 S CA -0.321 57.896 58.200 0.029 0.000 0.921 155 S CB -0.119 63.063 63.200 -0.030 0.000 0.789 155 S HN 0.249 nan 8.310 nan 0.000 0.497 156 W N 0.568 121.949 121.300 0.134 0.000 2.882 156 W HA 0.513 5.174 4.660 0.002 0.000 0.345 156 W C -0.476 176.252 176.519 0.349 0.000 1.125 156 W CA -0.628 56.855 57.345 0.230 0.000 1.167 156 W CB 1.095 30.694 29.460 0.231 0.000 1.431 156 W HN -0.307 nan 8.180 nan 0.000 0.543 157 T N 1.892 116.770 114.554 0.540 0.000 2.812 157 T HA 0.261 4.609 4.350 -0.004 0.000 0.282 157 T C -0.680 174.050 174.700 0.051 0.000 0.990 157 T CA -0.944 61.311 62.100 0.258 0.000 0.960 157 T CB 1.319 70.250 68.868 0.106 0.000 0.948 157 T HN 0.219 nan 8.240 nan 0.000 0.438 158 K N 3.412 123.529 120.400 -0.472 0.000 2.349 158 K HA 0.163 4.481 4.320 -0.004 0.000 0.288 158 K C -0.013 176.327 176.600 -0.432 0.000 1.058 158 K CA -0.554 55.106 56.287 -1.044 0.000 0.953 158 K CB 0.477 32.118 32.500 -1.433 0.000 0.997 158 K HN 0.435 nan 8.250 nan 0.000 0.477 159 Q N 3.516 123.142 119.800 -0.291 0.000 2.312 159 Q HA 0.305 4.642 4.340 -0.004 0.000 0.236 159 Q C -2.094 173.838 176.000 -0.113 0.000 0.965 159 Q CA -2.005 53.727 55.803 -0.118 0.000 0.894 159 Q CB 0.409 29.141 28.738 -0.010 0.000 1.225 159 Q HN 0.586 nan 8.270 nan 0.000 0.478 160 P HA 0.066 nan 4.420 nan 0.000 0.272 160 P C 0.429 177.722 177.300 -0.011 0.000 1.230 160 P CA -0.175 62.904 63.100 -0.036 0.000 0.788 160 P CB 0.795 32.487 31.700 -0.013 0.000 0.949 161 K N 1.145 121.543 120.400 -0.003 0.000 2.113 161 K HA -0.179 4.139 4.320 -0.004 0.000 0.208 161 K C 1.886 178.514 176.600 0.046 0.000 1.047 161 K CA 2.093 58.395 56.287 0.026 0.000 0.928 161 K CB -0.393 32.122 32.500 0.025 0.000 0.716 161 K HN 0.552 nan 8.250 nan 0.000 0.446 162 S N 0.698 116.421 115.700 0.038 0.000 2.387 162 S HA -0.165 4.303 4.470 -0.004 0.000 0.230 162 S C 1.624 176.266 174.600 0.069 0.000 1.035 162 S CA 1.141 59.370 58.200 0.049 0.000 1.014 162 S CB -0.264 62.958 63.200 0.037 0.000 0.836 162 S HN 0.318 nan 8.310 nan 0.000 0.466 163 E N 0.989 121.232 120.200 0.071 0.000 2.152 163 E HA 0.043 4.390 4.350 -0.004 0.000 0.192 163 E C 2.026 178.708 176.600 0.137 0.000 0.983 163 E CA 0.645 57.108 56.400 0.104 0.000 0.818 163 E CB -0.486 29.272 29.700 0.098 0.000 0.758 163 E HN 0.529 nan 8.360 nan 0.000 0.467 164 L N 1.284 122.573 121.223 0.110 0.000 2.056 164 L HA -0.173 4.164 4.340 -0.004 0.000 0.207 164 L C 2.416 179.395 176.870 0.181 0.000 1.078 164 L CA 1.740 56.662 54.840 0.137 0.000 0.749 164 L CB -0.478 41.652 42.059 0.118 0.000 0.901 164 L HN -0.026 nan 8.230 nan 0.000 0.433 165 Q N -0.037 119.845 119.800 0.136 0.000 2.124 165 Q HA -0.218 4.119 4.340 -0.004 0.000 0.202 165 Q C 2.137 178.208 176.000 0.117 0.000 0.977 165 Q CA 1.894 57.769 55.803 0.120 0.000 0.850 165 Q CB -0.105 28.684 28.738 0.086 0.000 0.901 165 Q HN 0.513 nan 8.270 nan 0.000 0.429 166 K N -0.929 119.544 120.400 0.121 0.000 2.057 166 K HA -0.142 4.175 4.320 -0.004 0.000 0.207 166 K C 1.937 178.606 176.600 0.115 0.000 1.049 166 K CA 1.252 57.600 56.287 0.102 0.000 0.931 166 K CB -0.330 32.231 32.500 0.101 0.000 0.714 166 K HN 0.210 nan 8.250 nan 0.000 0.440 167 F N 1.645 121.604 119.950 0.016 0.000 2.134 167 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 167 F C 1.968 177.766 175.800 -0.003 0.000 1.097 167 F CA 1.340 59.331 58.000 -0.014 0.000 1.264 167 F CB -0.043 38.922 39.000 -0.058 0.000 1.001 167 F HN -0.163 nan 8.300 nan 0.000 0.479 168 V N -1.572 118.488 119.914 0.243 0.000 3.623 168 V HA 0.424 4.541 4.120 -0.004 0.000 0.271 168 V C 1.420 177.533 176.094 0.033 0.000 1.248 168 V CA 0.550 62.928 62.300 0.130 0.000 1.156 168 V CB -0.759 31.158 31.823 0.155 0.000 0.870 168 V HN 0.693 nan 8.190 nan 0.000 0.453 169 G N 2.403 111.219 108.800 0.027 0.000 2.543 169 G HA2 -0.432 3.525 3.960 -0.004 0.000 0.286 169 G HA3 -0.432 3.525 3.960 -0.004 0.000 0.286 169 G C 0.659 175.572 174.900 0.022 0.000 1.153 169 G CA 0.699 45.802 45.100 0.006 0.000 0.968 169 G HN 0.820 nan 8.290 nan 0.000 0.544 170 D N 1.236 121.641 120.400 0.009 0.000 2.355 170 D HA 0.084 4.721 4.640 -0.004 0.000 0.218 170 D C 1.140 177.454 176.300 0.024 0.000 1.004 170 D CA 1.322 55.331 54.000 0.015 0.000 0.880 170 D CB -0.832 39.971 40.800 0.004 0.000 0.911 170 D HN 0.510 nan 8.370 nan 0.000 0.528 171 T N 1.109 115.677 114.554 0.025 0.000 2.934 171 T HA 0.151 4.499 4.350 -0.004 0.000 0.306 171 T C 0.395 175.137 174.700 0.070 0.000 1.042 171 T CA -0.393 61.729 62.100 0.037 0.000 1.145 171 T CB 1.796 70.676 68.868 0.020 0.000 0.982 171 T HN -0.103 nan 8.240 nan 0.000 0.544 172 V N 5.097 125.056 119.914 0.076 0.000 2.488 172 V HA 0.224 4.342 4.120 -0.004 0.000 0.277 172 V C 0.321 176.493 176.094 0.129 0.000 1.046 172 V CA -0.318 62.034 62.300 0.087 0.000 0.986 172 V CB 0.512 32.377 31.823 0.071 0.000 0.989 172 V HN 0.660 nan 8.190 nan 0.000 0.475 173 L N 5.610 126.911 121.223 0.130 0.000 2.313 173 L HA 0.484 4.821 4.340 -0.004 0.000 0.273 173 L C 0.351 177.299 176.870 0.130 0.000 1.028 173 L CA -0.169 54.781 54.840 0.183 0.000 0.871 173 L CB 0.895 43.061 42.059 0.178 0.000 1.242 173 L HN 0.622 nan 8.230 nan 0.000 0.434 174 E N 1.926 122.200 120.200 0.124 0.000 2.349 174 E HA 0.197 4.544 4.350 -0.004 0.000 0.265 174 E C -0.937 175.629 176.600 -0.056 0.000 1.064 174 E CA -0.586 55.824 56.400 0.017 0.000 0.886 174 E CB 1.548 31.240 29.700 -0.013 0.000 1.036 174 E HN 0.405 nan 8.360 nan 0.000 0.413 175 D N 1.573 121.925 120.400 -0.080 0.000 2.229 175 D HA 0.079 4.716 4.640 -0.004 0.000 0.249 175 D C -0.500 175.692 176.300 -0.179 0.000 1.027 175 D CA -0.212 53.716 54.000 -0.120 0.000 0.923 175 D CB 0.836 41.590 40.800 -0.075 0.000 1.174 175 D HN 0.331 nan 8.370 nan 0.000 0.443 176 D N 0.782 121.054 120.400 -0.214 0.000 2.697 176 D HA -0.192 4.446 4.640 -0.004 0.000 0.235 176 D C 0.023 176.151 176.300 -0.287 0.000 1.167 176 D CA 0.587 54.456 54.000 -0.218 0.000 0.656 176 D CB -1.137 39.583 40.800 -0.132 0.000 1.025 176 D HN 0.397 nan 8.370 nan 0.000 0.419 177 I N 0.308 120.582 120.570 -0.493 0.000 2.618 177 I HA -0.049 4.118 4.170 -0.004 0.000 0.284 177 I C 1.252 177.059 176.117 -0.517 0.000 1.146 177 I CA 0.597 61.538 61.300 -0.598 0.000 1.425 177 I CB 0.461 37.838 38.000 -1.037 0.000 1.383 177 I HN -0.236 nan 8.210 nan 0.000 0.562 178 K N 6.578 126.820 120.400 -0.262 0.000 2.182 178 K HA 0.534 4.852 4.320 -0.004 0.000 0.262 178 K C -0.797 175.796 176.600 -0.012 0.000 0.957 178 K CA -0.661 55.562 56.287 -0.107 0.000 0.842 178 K CB 1.464 33.923 32.500 -0.068 0.000 1.099 178 K HN 0.515 nan 8.250 nan 0.000 0.438 179 E N 1.603 121.878 120.200 0.125 0.000 2.361 179 E HA 0.234 4.581 4.350 -0.004 0.000 0.270 179 E C -0.053 176.687 176.600 0.233 0.000 0.911 179 E CA -0.514 55.998 56.400 0.188 0.000 0.818 179 E CB 1.705 31.560 29.700 0.258 0.000 1.332 179 E HN 0.844 nan 8.360 nan 0.000 0.402 180 G N 3.899 112.781 108.800 0.138 0.000 2.583 180 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.292 180 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.292 180 G C 0.372 175.281 174.900 0.014 0.000 1.203 180 G CA 0.458 45.621 45.100 0.104 0.000 0.987 180 G HN 0.601 nan 8.290 nan 0.000 0.554 181 D N 0.694 121.033 120.400 -0.100 0.000 2.339 181 D HA 0.297 4.934 4.640 -0.004 0.000 0.217 181 D C 0.664 176.722 176.300 -0.403 0.000 1.050 181 D CA 0.222 54.017 54.000 -0.342 0.000 0.856 181 D CB -0.038 40.425 40.800 -0.562 0.000 0.922 181 D HN 0.170 nan 8.370 nan 0.000 0.518 182 F N 0.377 120.348 119.950 0.034 0.000 2.379 182 F HA 0.350 4.875 4.527 -0.005 0.000 0.332 182 F C 0.976 176.796 175.800 0.032 0.000 1.096 182 F CA -0.209 57.831 58.000 0.066 0.000 1.105 182 F CB 1.412 40.466 39.000 0.090 0.000 1.189 182 F HN -0.443 nan 8.300 nan 0.000 0.515 183 T N 2.704 117.384 114.554 0.209 0.000 2.881 183 T HA 0.554 4.901 4.350 -0.004 0.000 0.290 183 T C -1.453 173.303 174.700 0.093 0.000 1.000 183 T CA -0.661 61.463 62.100 0.040 0.000 0.978 183 T CB 0.983 69.827 68.868 -0.039 0.000 0.997 183 T HN 0.472 nan 8.240 nan 0.000 0.443 184 Y N 0.681 120.885 120.300 -0.161 0.000 2.625 184 Y HA 0.816 5.363 4.550 -0.005 0.000 0.338 184 Y C -1.118 174.565 175.900 -0.361 0.000 1.123 184 Y CA -1.399 56.548 58.100 -0.255 0.000 1.046 184 Y CB 1.342 39.608 38.460 -0.324 0.000 1.299 184 Y HN 0.506 nan 8.280 nan 0.000 0.464 185 N N -0.222 118.374 118.700 -0.174 0.000 2.277 185 N HA 0.452 5.189 4.740 -0.004 0.000 0.286 185 N C -2.160 173.181 175.510 -0.282 0.000 1.140 185 N CA -0.829 52.035 53.050 -0.310 0.000 0.799 185 N CB 1.717 40.120 38.487 -0.141 0.000 1.596 185 N HN 0.518 nan 8.380 nan 0.000 0.473 186 Y N 0.198 120.454 120.300 -0.074 0.000 2.308 186 Y HA 0.530 5.077 4.550 -0.005 0.000 0.329 186 Y C 0.864 176.764 175.900 -0.001 0.000 1.111 186 Y CA -0.683 57.352 58.100 -0.109 0.000 1.179 186 Y CB 1.274 39.536 38.460 -0.330 0.000 1.201 186 Y HN 0.423 nan 8.280 nan 0.000 0.483 187 T N 1.034 115.729 114.554 0.235 0.000 2.903 187 T HA 0.709 5.056 4.350 -0.004 0.000 0.299 187 T C -1.673 173.155 174.700 0.214 0.000 1.093 187 T CA -0.862 61.340 62.100 0.171 0.000 1.002 187 T CB 1.758 70.750 68.868 0.206 0.000 1.127 187 T HN 0.492 nan 8.240 nan 0.000 0.488 188 L N 1.733 123.001 121.223 0.074 0.000 2.386 188 L HA 0.897 5.234 4.340 -0.004 0.000 0.271 188 L C -2.090 174.820 176.870 0.066 0.000 0.993 188 L CA -0.438 54.475 54.840 0.121 0.000 0.819 188 L CB 1.542 43.619 42.059 0.029 0.000 1.294 188 L HN 0.865 nan 8.230 nan 0.000 0.414 189 W N 2.763 124.136 121.300 0.121 0.000 2.936 189 W HA 0.782 5.438 4.660 -0.006 0.000 0.338 189 W C -0.334 176.411 176.519 0.377 0.000 1.121 189 W CA -0.386 57.090 57.345 0.218 0.000 1.209 189 W CB 2.189 31.740 29.460 0.153 0.000 1.420 189 W HN 0.688 nan 8.180 nan 0.000 0.516 190 T N -1.423 113.482 114.554 0.585 0.000 2.907 190 T HA 0.665 5.013 4.350 -0.004 0.000 0.290 190 T C -0.278 174.538 174.700 0.192 0.000 1.066 190 T CA -1.282 61.044 62.100 0.376 0.000 1.012 190 T CB 1.529 70.465 68.868 0.114 0.000 1.184 190 T HN 0.370 nan 8.240 nan 0.000 0.522 191 R N 0.986 121.305 120.500 -0.301 0.000 2.543 191 R HA 0.363 4.700 4.340 -0.004 0.000 0.277 191 R C 0.527 176.654 176.300 -0.288 0.000 1.074 191 R CA -0.515 55.195 56.100 -0.649 0.000 1.076 191 R CB 0.672 30.520 30.300 -0.754 0.000 0.993 191 R HN 0.546 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.240 120.400 -0.267 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 192 K CA 0.000 56.215 56.287 -0.119 0.000 0.838 192 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543