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 1e6j_1_P DATA FIRST_RESID 11 DATA SEQUENCE VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DLNTMLNTVG DATA SEQUENCE GHQAAMQMLK ETINEEAAEW DRVHPVHAGP IAPGQMREPR GSDIAGTTST DATA SEQUENCE LQEQIGWMTN NPPIPVGEIY KRWIILGLNK IVRMYSPTSI LDIRQGPKEP DATA SEQUENCE FRDYVDRFYK TLRAEQASQE VKNWMTETLL VQNANPDCKT ILKALGPAAT DATA SEQUENCE LEEMMTACQG 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.113 176.094 0.031 0.000 1.182 11 V CA 0.000 62.312 62.300 0.021 0.000 1.235 11 V CB 0.000 31.825 31.823 0.003 0.000 1.184 12 H N 4.272 123.325 119.070 -0.027 0.000 2.517 12 H HA 0.520 5.091 4.556 0.024 0.000 0.317 12 H C -0.980 174.332 175.328 -0.027 0.000 1.080 12 H CA -0.194 55.836 56.048 -0.029 0.000 1.301 12 H CB 1.645 31.388 29.762 -0.032 0.000 1.425 12 H HN 0.682 nan 8.280 nan 0.000 0.471 13 Q N 3.636 123.266 119.800 -0.283 0.000 2.347 13 Q HA 0.419 4.774 4.340 0.024 0.000 0.265 13 Q C -0.514 175.375 176.000 -0.185 0.000 1.024 13 Q CA -0.887 54.836 55.803 -0.133 0.000 0.731 13 Q CB 2.241 30.911 28.738 -0.113 0.000 1.245 13 Q HN 0.676 nan 8.270 nan 0.000 0.472 14 A N 2.912 125.736 122.820 0.006 0.000 2.310 14 A HA 0.313 4.647 4.320 0.024 0.000 0.260 14 A C 0.183 177.755 177.584 -0.020 0.000 1.112 14 A CA -0.482 51.580 52.037 0.041 0.000 0.804 14 A CB 0.301 19.372 19.000 0.117 0.000 1.081 14 A HN 0.868 nan 8.150 nan 0.000 0.499 15 I N 0.908 121.466 120.570 -0.020 0.000 2.668 15 I HA 0.072 4.256 4.170 0.024 0.000 0.285 15 I C 0.850 176.956 176.117 -0.019 0.000 1.168 15 I CA 0.175 61.452 61.300 -0.040 0.000 1.424 15 I CB 0.488 38.454 38.000 -0.056 0.000 1.377 15 I HN 0.645 nan 8.210 nan 0.000 0.560 16 S N 8.126 123.811 115.700 -0.024 0.000 2.549 16 S HA 0.166 4.650 4.470 0.024 0.000 0.286 16 S C -1.446 173.156 174.600 0.003 0.000 1.314 16 S CA -0.944 57.250 58.200 -0.010 0.000 1.062 16 S CB 1.093 64.284 63.200 -0.014 0.000 0.865 16 S HN 0.546 nan 8.310 nan 0.000 0.498 17 P HA -0.038 nan 4.420 nan 0.000 0.219 17 P C 1.185 178.501 177.300 0.027 0.000 1.146 17 P CA 1.038 64.152 63.100 0.023 0.000 0.808 17 P CB 0.151 31.864 31.700 0.020 0.000 0.779 18 R N -1.113 119.398 120.500 0.018 0.000 2.062 18 R HA -0.060 4.295 4.340 0.024 0.000 0.231 18 R C 2.208 178.525 176.300 0.029 0.000 1.136 18 R CA 1.949 58.061 56.100 0.020 0.000 0.948 18 R CB -1.348 28.958 30.300 0.010 0.000 0.845 18 R HN 0.154 nan 8.270 nan 0.000 0.430 19 T N 1.710 116.274 114.554 0.017 0.000 2.684 19 T HA -0.163 4.201 4.350 0.024 0.000 0.267 19 T C 1.731 176.464 174.700 0.056 0.000 1.036 19 T CA 1.245 63.355 62.100 0.016 0.000 1.148 19 T CB -0.240 68.614 68.868 -0.023 0.000 0.863 19 T HN 0.087 nan 8.240 nan 0.000 0.436 20 L N 1.458 122.715 121.223 0.056 0.000 2.131 20 L HA 0.005 4.359 4.340 0.024 0.000 0.210 20 L C 2.084 179.057 176.870 0.172 0.000 1.092 20 L CA 1.508 56.416 54.840 0.113 0.000 0.759 20 L CB -0.540 41.567 42.059 0.080 0.000 0.903 20 L HN 0.109 nan 8.230 nan 0.000 0.435 21 N N -0.471 118.292 118.700 0.105 0.000 2.216 21 N HA -0.089 4.665 4.740 0.024 0.000 0.183 21 N C 1.820 177.378 175.510 0.081 0.000 1.017 21 N CA 1.269 54.368 53.050 0.082 0.000 0.861 21 N CB -0.130 38.385 38.487 0.047 0.000 0.986 21 N HN 0.442 nan 8.380 nan 0.000 0.428 22 A N 0.585 123.460 122.820 0.091 0.000 1.902 22 A HA -0.178 4.157 4.320 0.024 0.000 0.217 22 A C 2.126 179.786 177.584 0.127 0.000 1.181 22 A CA 1.349 53.436 52.037 0.083 0.000 0.623 22 A CB -1.440 17.606 19.000 0.076 0.000 0.818 22 A HN 0.712 nan 8.150 nan 0.000 0.443 23 W N 1.091 122.381 121.300 -0.016 0.000 2.321 23 W HA -0.242 4.428 4.660 0.018 0.000 0.306 23 W C 1.606 178.117 176.519 -0.013 0.000 1.217 23 W CA 2.296 59.636 57.345 -0.009 0.000 1.257 23 W CB -0.245 29.215 29.460 -0.001 0.000 1.145 23 W HN 0.216 nan 8.180 nan 0.000 0.509 24 V N 1.529 121.383 119.914 -0.101 0.000 2.255 24 V HA -0.328 3.806 4.120 0.024 0.000 0.247 24 V C 2.370 178.323 176.094 -0.234 0.000 1.051 24 V CA 2.506 64.665 62.300 -0.235 0.000 1.018 24 V CB -1.253 30.532 31.823 -0.062 0.000 0.641 24 V HN -0.036 nan 8.190 nan 0.000 0.445 25 K N 0.121 120.448 120.400 -0.123 0.000 2.097 25 K HA -0.101 4.234 4.320 0.024 0.000 0.206 25 K C 1.880 178.394 176.600 -0.144 0.000 1.049 25 K CA 1.220 57.445 56.287 -0.103 0.000 0.933 25 K CB -0.820 31.652 32.500 -0.048 0.000 0.717 25 K HN 0.357 nan 8.250 nan 0.000 0.442 26 V N -0.209 119.607 119.914 -0.163 0.000 2.223 26 V HA -0.243 3.891 4.120 0.024 0.000 0.244 26 V C 2.170 178.072 176.094 -0.321 0.000 1.045 26 V CA 1.886 64.080 62.300 -0.176 0.000 1.000 26 V CB -0.511 31.260 31.823 -0.086 0.000 0.635 26 V HN 0.047 nan 8.190 nan 0.000 0.445 27 V N 0.010 119.578 119.914 -0.576 0.000 2.469 27 V HA -0.300 3.835 4.120 0.024 0.000 0.251 27 V C 2.420 178.246 176.094 -0.447 0.000 1.064 27 V CA 2.260 64.133 62.300 -0.712 0.000 1.066 27 V CB -0.709 30.503 31.823 -1.018 0.000 0.667 27 V HN 0.687 nan 8.190 nan 0.000 0.461 28 E N -0.090 119.930 120.200 -0.299 0.000 2.072 28 E HA -0.251 4.114 4.350 0.024 0.000 0.191 28 E C 2.239 178.770 176.600 -0.115 0.000 0.985 28 E CA 1.585 57.892 56.400 -0.155 0.000 0.801 28 E CB 0.100 29.727 29.700 -0.121 0.000 0.750 28 E HN 0.764 nan 8.360 nan 0.000 0.452 29 E N -0.316 119.807 120.200 -0.128 0.000 2.065 29 E HA -0.071 4.294 4.350 0.024 0.000 0.191 29 E C 1.764 178.310 176.600 -0.090 0.000 0.960 29 E CA 0.222 56.571 56.400 -0.085 0.000 0.824 29 E CB 0.213 29.873 29.700 -0.066 0.000 0.793 29 E HN -0.055 nan 8.360 nan 0.000 0.459 30 K N 0.751 121.077 120.400 -0.124 0.000 2.442 30 K HA -0.001 4.333 4.320 0.024 0.000 0.198 30 K C 1.336 177.841 176.600 -0.158 0.000 1.042 30 K CA 0.779 56.998 56.287 -0.113 0.000 0.958 30 K CB -0.074 32.362 32.500 -0.106 0.000 0.766 30 K HN 0.307 nan 8.250 nan 0.000 0.474 31 A N 1.054 123.720 122.820 -0.257 0.000 5.023 31 A HA -0.305 4.030 4.320 0.024 0.000 0.346 31 A C 0.765 177.935 177.584 -0.690 0.000 1.724 31 A CA 2.024 53.846 52.037 -0.359 0.000 0.700 31 A CB -1.522 17.454 19.000 -0.039 0.000 1.464 31 A HN 0.314 nan 8.150 nan 0.000 0.404 32 F N 0.679 120.525 119.950 -0.174 0.000 2.739 32 F HA 0.352 4.886 4.527 0.012 0.000 0.366 32 F C 0.999 176.726 175.800 -0.122 0.000 1.279 32 F CA 0.127 57.975 58.000 -0.253 0.000 1.151 32 F CB 0.450 39.108 39.000 -0.570 0.000 1.132 32 F HN 0.655 nan 8.300 nan 0.000 0.511 33 S N 0.908 116.656 115.700 0.081 0.000 2.593 33 S HA 0.198 4.683 4.470 0.024 0.000 0.269 33 S C -1.246 173.394 174.600 0.068 0.000 1.334 33 S CA -0.862 57.384 58.200 0.076 0.000 1.015 33 S CB 0.842 64.070 63.200 0.046 0.000 0.912 33 S HN 0.120 nan 8.310 nan 0.000 0.541 34 P HA -0.187 nan 4.420 nan 0.000 0.224 34 P C 0.960 178.290 177.300 0.050 0.000 1.142 34 P CA 1.323 64.453 63.100 0.051 0.000 0.778 34 P CB -0.180 31.545 31.700 0.041 0.000 0.764 35 E N -0.486 119.741 120.200 0.046 0.000 2.427 35 E HA -0.042 4.323 4.350 0.024 0.000 0.196 35 E C 1.894 178.529 176.600 0.059 0.000 1.028 35 E CA 0.145 56.572 56.400 0.045 0.000 0.864 35 E CB -0.810 28.909 29.700 0.031 0.000 0.813 35 E HN 0.039 nan 8.360 nan 0.000 0.514 36 V N 1.380 121.332 119.914 0.063 0.000 2.358 36 V HA -0.202 3.932 4.120 0.024 0.000 0.246 36 V C 2.120 178.320 176.094 0.176 0.000 1.047 36 V CA 1.285 63.640 62.300 0.092 0.000 1.035 36 V CB -0.266 31.579 31.823 0.038 0.000 0.658 36 V HN 0.330 nan 8.190 nan 0.000 0.452 37 I N 0.442 121.097 120.570 0.141 0.000 2.118 37 I HA -0.211 3.973 4.170 0.024 0.000 0.241 37 I C -0.019 176.208 176.117 0.185 0.000 1.070 37 I CA 2.120 63.512 61.300 0.153 0.000 1.327 37 I CB -1.770 36.277 38.000 0.079 0.000 1.034 37 I HN 0.366 nan 8.210 nan 0.000 0.405 38 P HA -0.193 nan 4.420 nan 0.000 0.216 38 P C 1.916 179.284 177.300 0.114 0.000 1.153 38 P CA 1.516 64.676 63.100 0.100 0.000 0.858 38 P CB -0.056 31.685 31.700 0.069 0.000 0.789 39 M N -2.219 117.467 119.600 0.144 0.000 2.059 39 M HA -0.158 4.337 4.480 0.024 0.000 0.259 39 M C 2.150 178.559 176.300 0.181 0.000 1.072 39 M CA 1.814 57.207 55.300 0.156 0.000 1.117 39 M CB -1.616 31.098 32.600 0.189 0.000 1.320 39 M HN -0.050 nan 8.290 nan 0.000 0.408 40 F N 1.293 121.318 119.950 0.125 0.000 2.087 40 F HA -0.286 4.254 4.527 0.022 0.000 0.299 40 F C 2.469 178.217 175.800 -0.087 0.000 1.100 40 F CA 2.137 60.136 58.000 -0.001 0.000 1.226 40 F CB -0.332 38.681 39.000 0.022 0.000 0.983 40 F HN 0.113 nan 8.300 nan 0.000 0.479 41 S N 0.426 116.176 115.700 0.083 0.000 2.356 41 S HA -0.171 4.314 4.470 0.024 0.000 0.223 41 S C 2.328 176.856 174.600 -0.121 0.000 1.032 41 S CA 1.103 59.282 58.200 -0.035 0.000 1.005 41 S CB -0.996 62.242 63.200 0.063 0.000 0.867 41 S HN 0.565 nan 8.310 nan 0.000 0.449 42 A N 1.544 124.328 122.820 -0.059 0.000 1.908 42 A HA -0.040 4.294 4.320 0.024 0.000 0.218 42 A C 2.139 179.656 177.584 -0.112 0.000 1.181 42 A CA 1.261 53.261 52.037 -0.062 0.000 0.627 42 A CB -0.785 18.204 19.000 -0.018 0.000 0.818 42 A HN 0.453 nan 8.150 nan 0.000 0.445 43 L N -1.071 120.063 121.223 -0.148 0.000 2.056 43 L HA -0.070 4.284 4.340 0.024 0.000 0.207 43 L C 2.387 179.072 176.870 -0.308 0.000 1.078 43 L CA 1.467 56.193 54.840 -0.190 0.000 0.749 43 L CB -0.328 41.624 42.059 -0.178 0.000 0.901 43 L HN 0.405 nan 8.230 nan 0.000 0.433 44 S N -0.568 114.844 115.700 -0.480 0.000 2.743 44 S HA 0.009 4.493 4.470 0.024 0.000 0.230 44 S C 0.643 175.055 174.600 -0.315 0.000 0.950 44 S CA -0.309 57.579 58.200 -0.520 0.000 0.976 44 S CB -0.417 62.221 63.200 -0.936 0.000 0.779 44 S HN 0.218 nan 8.310 nan 0.000 0.487 45 E N 0.213 120.282 120.200 -0.220 0.000 2.366 45 E HA 0.294 4.659 4.350 0.024 0.000 0.266 45 E C 1.160 177.681 176.600 -0.131 0.000 1.015 45 E CA 0.630 56.942 56.400 -0.148 0.000 0.906 45 E CB 0.279 29.916 29.700 -0.106 0.000 0.979 45 E HN 0.515 nan 8.360 nan 0.000 0.443 46 G N 2.872 111.605 108.800 -0.112 0.000 2.196 46 G HA2 -0.366 3.608 3.960 0.024 0.000 0.268 46 G HA3 -0.366 3.608 3.960 0.024 0.000 0.268 46 G C 0.392 175.228 174.900 -0.108 0.000 0.975 46 G CA 0.336 45.377 45.100 -0.098 0.000 0.648 46 G HN 0.809 nan 8.290 nan 0.000 0.538 47 A N 0.125 122.868 122.820 -0.128 0.000 2.406 47 A HA 0.673 5.008 4.320 0.024 0.000 0.243 47 A C 1.090 178.627 177.584 -0.078 0.000 1.082 47 A CA 1.170 53.136 52.037 -0.119 0.000 0.786 47 A CB 0.190 19.095 19.000 -0.158 0.000 1.029 47 A HN 1.795 nan 8.150 nan 0.000 0.495 48 T N -1.025 113.500 114.554 -0.048 0.000 2.874 48 T HA 0.443 4.808 4.350 0.024 0.000 0.281 48 T C -2.035 172.668 174.700 0.004 0.000 0.994 48 T CA -1.438 60.657 62.100 -0.009 0.000 1.015 48 T CB 0.895 69.788 68.868 0.042 0.000 1.028 48 T HN 0.296 nan 8.240 nan 0.000 0.523 49 P HA -0.138 nan 4.420 nan 0.000 0.217 49 P C 1.684 178.975 177.300 -0.015 0.000 1.148 49 P CA 1.069 64.148 63.100 -0.035 0.000 0.828 49 P CB 0.075 31.662 31.700 -0.188 0.000 0.783 50 Q N -0.291 119.506 119.800 -0.006 0.000 2.016 50 Q HA -0.190 4.165 4.340 0.024 0.000 0.200 50 Q C 1.568 177.586 176.000 0.029 0.000 0.978 50 Q CA 1.644 57.453 55.803 0.010 0.000 0.833 50 Q CB -0.442 28.306 28.738 0.016 0.000 0.895 50 Q HN 0.145 nan 8.270 nan 0.000 0.427 51 D N 0.421 120.832 120.400 0.020 0.000 2.116 51 D HA -0.182 4.473 4.640 0.024 0.000 0.193 51 D C 2.006 178.288 176.300 -0.029 0.000 0.998 51 D CA 0.957 54.950 54.000 -0.011 0.000 0.836 51 D CB -0.220 40.553 40.800 -0.044 0.000 0.951 51 D HN 0.203 nan 8.370 nan 0.000 0.449 52 L N 1.414 122.635 121.223 -0.003 0.000 1.990 52 L HA -0.170 4.184 4.340 0.024 0.000 0.213 52 L C 2.060 178.984 176.870 0.090 0.000 1.072 52 L CA 1.399 56.244 54.840 0.009 0.000 0.755 52 L CB -0.897 41.248 42.059 0.142 0.000 0.889 52 L HN 0.053 nan 8.230 nan 0.000 0.432 53 N N -0.947 117.859 118.700 0.177 0.000 2.137 53 N HA -0.176 4.579 4.740 0.024 0.000 0.190 53 N C 1.682 177.261 175.510 0.116 0.000 1.017 53 N CA 1.918 55.075 53.050 0.177 0.000 0.859 53 N CB -0.263 38.308 38.487 0.140 0.000 1.002 53 N HN 0.443 nan 8.380 nan 0.000 0.428 54 T N 1.883 116.480 114.554 0.072 0.000 2.652 54 T HA -0.111 4.253 4.350 0.024 0.000 0.267 54 T C 2.160 176.914 174.700 0.090 0.000 1.039 54 T CA 1.253 63.393 62.100 0.067 0.000 1.153 54 T CB -0.179 68.712 68.868 0.037 0.000 0.863 54 T HN 0.239 nan 8.240 nan 0.000 0.428 55 M N 0.656 120.264 119.600 0.013 0.000 2.080 55 M HA -0.061 4.433 4.480 0.024 0.000 0.260 55 M C 2.353 178.815 176.300 0.270 0.000 1.068 55 M CA 1.717 56.989 55.300 -0.047 0.000 1.109 55 M CB -0.835 31.428 32.600 -0.562 0.000 1.342 55 M HN 0.167 nan 8.290 nan 0.000 0.405 56 L N -0.314 121.035 121.223 0.210 0.000 2.012 56 L HA -0.243 4.111 4.340 0.024 0.000 0.210 56 L C 2.064 179.100 176.870 0.276 0.000 1.073 56 L CA 1.607 56.627 54.840 0.300 0.000 0.748 56 L CB -0.879 41.307 42.059 0.212 0.000 0.891 56 L HN 0.434 nan 8.230 nan 0.000 0.431 57 N N -1.111 117.713 118.700 0.207 0.000 2.453 57 N HA -0.125 4.630 4.740 0.024 0.000 0.183 57 N C 1.413 177.027 175.510 0.174 0.000 1.041 57 N CA 0.898 54.048 53.050 0.167 0.000 0.900 57 N CB 0.242 38.804 38.487 0.126 0.000 0.961 57 N HN 0.189 nan 8.380 nan 0.000 0.443 58 T N -0.481 114.212 114.554 0.231 0.000 3.072 58 T HA 0.030 4.395 4.350 0.024 0.000 0.266 58 T C 0.438 175.247 174.700 0.181 0.000 1.127 58 T CA 0.307 62.540 62.100 0.221 0.000 1.107 58 T CB 0.206 69.260 68.868 0.309 0.000 0.910 58 T HN -0.080 nan 8.240 nan 0.000 0.513 59 V N 2.675 122.718 119.914 0.215 0.000 2.387 59 V HA 0.442 4.577 4.120 0.024 0.000 0.260 59 V C 1.025 177.186 176.094 0.112 0.000 1.054 59 V CA -0.789 61.575 62.300 0.106 0.000 0.967 59 V CB 0.205 32.111 31.823 0.139 0.000 1.036 59 V HN 0.355 nan 8.190 nan 0.000 0.481 60 G N 3.424 112.270 108.800 0.077 0.000 2.448 60 G HA2 0.582 4.557 3.960 0.024 0.000 0.285 60 G HA3 0.582 4.557 3.960 0.024 0.000 0.285 60 G C 0.505 175.467 174.900 0.103 0.000 1.176 60 G CA 0.418 45.565 45.100 0.078 0.000 0.852 60 G HN 1.354 nan 8.290 nan 0.000 0.530 61 G N 0.741 109.579 108.800 0.062 0.000 2.601 61 G HA2 -0.182 3.793 3.960 0.024 0.000 0.252 61 G HA3 -0.182 3.793 3.960 0.024 0.000 0.252 61 G C 0.493 175.465 174.900 0.119 0.000 1.294 61 G CA 0.300 45.402 45.100 0.003 0.000 0.912 61 G HN 1.819 nan 8.290 nan 0.000 0.574 62 H N -0.460 118.670 119.070 0.099 0.000 2.781 62 H HA -0.272 4.300 4.556 0.026 0.000 0.301 62 H C 2.201 177.620 175.328 0.152 0.000 1.124 62 H CA 1.994 58.146 56.048 0.174 0.000 1.154 62 H CB -1.466 28.445 29.762 0.248 0.000 1.355 62 H HN 1.005 nan 8.280 nan 0.000 0.385 63 Q N 0.171 120.077 119.800 0.178 0.000 2.217 63 Q HA -0.151 4.203 4.340 0.024 0.000 0.209 63 Q C 2.265 178.340 176.000 0.124 0.000 0.988 63 Q CA 2.005 57.887 55.803 0.132 0.000 0.878 63 Q CB -0.114 28.675 28.738 0.084 0.000 0.909 63 Q HN 0.514 nan 8.270 nan 0.000 0.424 64 A N 1.467 124.371 122.820 0.140 0.000 1.845 64 A HA -0.079 4.256 4.320 0.024 0.000 0.215 64 A C 2.492 180.141 177.584 0.108 0.000 1.195 64 A CA 2.021 54.130 52.037 0.120 0.000 0.616 64 A CB -1.325 17.758 19.000 0.139 0.000 0.832 64 A HN 0.655 nan 8.150 nan 0.000 0.443 65 A N -1.062 121.840 122.820 0.137 0.000 1.940 65 A HA -0.146 4.188 4.320 0.024 0.000 0.219 65 A C 2.157 179.718 177.584 -0.039 0.000 1.176 65 A CA 2.124 54.132 52.037 -0.049 0.000 0.631 65 A CB -0.516 18.293 19.000 -0.320 0.000 0.814 65 A HN 0.443 nan 8.150 nan 0.000 0.446 66 M N -0.851 118.788 119.600 0.066 0.000 2.117 66 M HA -0.174 4.320 4.480 0.024 0.000 0.262 66 M C 2.205 178.534 176.300 0.047 0.000 1.065 66 M CA 1.974 57.318 55.300 0.074 0.000 1.114 66 M CB -1.426 31.247 32.600 0.121 0.000 1.361 66 M HN 0.621 nan 8.290 nan 0.000 0.408 67 Q N 0.493 120.321 119.800 0.047 0.000 2.112 67 Q HA -0.120 4.235 4.340 0.024 0.000 0.206 67 Q C 1.951 177.959 176.000 0.015 0.000 0.987 67 Q CA 1.917 57.741 55.803 0.035 0.000 0.858 67 Q CB -0.264 28.495 28.738 0.035 0.000 0.905 67 Q HN 0.526 nan 8.270 nan 0.000 0.420 68 M N -0.738 118.859 119.600 -0.005 0.000 2.059 68 M HA -0.153 4.341 4.480 0.024 0.000 0.259 68 M C 2.182 178.463 176.300 -0.033 0.000 1.072 68 M CA 1.460 56.743 55.300 -0.028 0.000 1.117 68 M CB -0.483 32.082 32.600 -0.058 0.000 1.320 68 M HN 0.338 nan 8.290 nan 0.000 0.408 69 L N 0.342 121.538 121.223 -0.044 0.000 2.021 69 L HA -0.329 4.025 4.340 0.024 0.000 0.215 69 L C 2.625 179.499 176.870 0.007 0.000 1.074 69 L CA 1.714 56.532 54.840 -0.036 0.000 0.760 69 L CB -0.416 41.626 42.059 -0.028 0.000 0.889 69 L HN 0.336 nan 8.230 nan 0.000 0.433 70 K N 0.122 120.540 120.400 0.030 0.000 1.978 70 K HA -0.267 4.068 4.320 0.024 0.000 0.214 70 K C 1.941 178.566 176.600 0.040 0.000 1.049 70 K CA 2.199 58.519 56.287 0.055 0.000 0.939 70 K CB -0.213 32.321 32.500 0.057 0.000 0.721 70 K HN 0.569 nan 8.250 nan 0.000 0.441 71 E N -0.453 119.759 120.200 0.019 0.000 2.118 71 E HA -0.180 4.184 4.350 0.024 0.000 0.195 71 E C 1.708 178.300 176.600 -0.014 0.000 0.992 71 E CA 1.769 58.171 56.400 0.004 0.000 0.804 71 E CB -0.491 29.208 29.700 -0.003 0.000 0.741 71 E HN 0.222 nan 8.360 nan 0.000 0.458 72 T N 1.500 116.042 114.554 -0.021 0.000 2.746 72 T HA -0.107 4.257 4.350 0.024 0.000 0.267 72 T C 1.854 176.524 174.700 -0.051 0.000 1.039 72 T CA 1.233 63.307 62.100 -0.044 0.000 1.142 72 T CB -0.101 68.740 68.868 -0.045 0.000 0.866 72 T HN 0.138 nan 8.240 nan 0.000 0.444 73 I N 2.284 122.863 120.570 0.015 0.000 2.127 73 I HA -0.157 4.028 4.170 0.024 0.000 0.241 73 I C 2.128 178.247 176.117 0.003 0.000 1.075 73 I CA 1.499 62.856 61.300 0.096 0.000 1.334 73 I CB -1.473 36.661 38.000 0.223 0.000 1.040 73 I HN 0.226 nan 8.210 nan 0.000 0.405 74 N N 0.984 119.691 118.700 0.013 0.000 2.137 74 N HA -0.201 4.554 4.740 0.024 0.000 0.190 74 N C 1.730 177.190 175.510 -0.083 0.000 1.017 74 N CA 1.230 54.272 53.050 -0.013 0.000 0.859 74 N CB -0.253 38.238 38.487 0.007 0.000 1.002 74 N HN 0.490 nan 8.380 nan 0.000 0.428 75 E N 0.351 120.485 120.200 -0.110 0.000 2.028 75 E HA -0.128 4.236 4.350 0.024 0.000 0.191 75 E C 1.547 178.000 176.600 -0.246 0.000 0.988 75 E CA 0.849 57.166 56.400 -0.138 0.000 0.799 75 E CB -0.036 29.595 29.700 -0.115 0.000 0.755 75 E HN 0.343 nan 8.360 nan 0.000 0.447 76 E N 0.661 120.607 120.200 -0.423 0.000 2.110 76 E HA -0.159 4.205 4.350 0.024 0.000 0.193 76 E C 2.022 178.055 176.600 -0.944 0.000 0.988 76 E CA 0.977 56.893 56.400 -0.808 0.000 0.804 76 E CB -0.280 28.576 29.700 -1.406 0.000 0.745 76 E HN 0.241 nan 8.360 nan 0.000 0.458 77 A N 1.679 124.045 122.820 -0.755 0.000 1.877 77 A HA -0.084 4.251 4.320 0.024 0.000 0.216 77 A C 2.464 180.022 177.584 -0.043 0.000 1.186 77 A CA 2.163 54.004 52.037 -0.327 0.000 0.620 77 A CB -0.684 18.306 19.000 -0.017 0.000 0.822 77 A HN 0.273 nan 8.150 nan 0.000 0.443 78 A N -0.315 122.464 122.820 -0.068 0.000 1.908 78 A HA -0.178 4.156 4.320 0.024 0.000 0.218 78 A C 1.965 179.548 177.584 -0.001 0.000 1.181 78 A CA 2.259 54.290 52.037 -0.010 0.000 0.627 78 A CB -0.517 18.464 19.000 -0.032 0.000 0.818 78 A HN 0.562 nan 8.150 nan 0.000 0.445 79 E N -0.466 119.701 120.200 -0.053 0.000 2.058 79 E HA -0.223 4.141 4.350 0.024 0.000 0.194 79 E C 1.841 178.470 176.600 0.049 0.000 0.997 79 E CA 1.532 57.911 56.400 -0.036 0.000 0.801 79 E CB -0.518 29.130 29.700 -0.087 0.000 0.746 79 E HN 0.708 nan 8.360 nan 0.000 0.450 80 W N 1.492 122.761 121.300 -0.052 0.000 2.321 80 W HA -0.237 4.437 4.660 0.023 0.000 0.306 80 W C 0.968 177.554 176.519 0.111 0.000 1.217 80 W CA 2.085 59.499 57.345 0.116 0.000 1.257 80 W CB -0.320 29.284 29.460 0.239 0.000 1.145 80 W HN 0.141 nan 8.180 nan 0.000 0.509 81 D N -0.208 120.305 120.400 0.189 0.000 2.178 81 D HA -0.212 4.442 4.640 0.024 0.000 0.201 81 D C 2.156 178.423 176.300 -0.055 0.000 0.980 81 D CA 1.576 55.622 54.000 0.076 0.000 0.842 81 D CB -0.467 40.399 40.800 0.109 0.000 0.948 81 D HN 0.314 nan 8.370 nan 0.000 0.472 82 R N 0.753 121.208 120.500 -0.075 0.000 2.062 82 R HA -0.078 4.277 4.340 0.024 0.000 0.231 82 R C 2.091 178.268 176.300 -0.205 0.000 1.136 82 R CA 1.042 57.075 56.100 -0.111 0.000 0.948 82 R CB -0.429 29.817 30.300 -0.090 0.000 0.845 82 R HN 0.061 nan 8.270 nan 0.000 0.430 83 V N 0.985 120.711 119.914 -0.313 0.000 3.380 83 V HA -0.021 4.114 4.120 0.024 0.000 0.268 83 V C -0.259 175.316 176.094 -0.865 0.000 1.168 83 V CA 1.010 62.994 62.300 -0.527 0.000 1.156 83 V CB -0.316 31.182 31.823 -0.541 0.000 0.785 83 V HN 0.368 nan 8.190 nan 0.000 0.487 84 H N 0.967 119.772 119.070 -0.441 0.000 2.439 84 H HA 0.339 4.909 4.556 0.023 0.000 0.228 84 H C -2.197 172.974 175.328 -0.263 0.000 1.423 84 H CA -1.049 54.728 56.048 -0.452 0.000 1.386 84 H CB 0.932 30.195 29.762 -0.831 0.000 1.641 84 H HN 0.413 nan 8.280 nan 0.000 0.508 85 P HA -0.017 nan 4.420 nan 0.000 0.255 85 P C 1.373 178.608 177.300 -0.108 0.000 1.301 85 P CA 0.067 63.118 63.100 -0.081 0.000 0.817 85 P CB 0.567 32.215 31.700 -0.088 0.000 1.259 86 V N 0.517 120.349 119.914 -0.137 0.000 2.467 86 V HA -0.274 3.860 4.120 0.024 0.000 0.213 86 V C 0.846 176.641 176.094 -0.499 0.000 0.950 86 V CA 2.161 64.315 62.300 -0.242 0.000 1.104 86 V CB -1.682 30.099 31.823 -0.070 0.000 0.936 86 V HN 0.457 nan 8.190 nan 0.000 0.505 87 H N -1.055 118.038 119.070 0.038 0.000 3.093 87 H HA 0.602 5.173 4.556 0.024 0.000 0.311 87 H C -0.141 175.212 175.328 0.040 0.000 1.294 87 H CA -0.178 55.890 56.048 0.034 0.000 1.628 87 H CB 0.725 30.508 29.762 0.034 0.000 1.874 87 H HN 0.743 nan 8.280 nan 0.000 0.574 88 A N 1.650 124.559 122.820 0.147 0.000 2.489 88 A HA 0.479 4.813 4.320 0.024 0.000 0.289 88 A C 1.178 178.817 177.584 0.092 0.000 1.216 88 A CA 0.769 52.867 52.037 0.102 0.000 0.883 88 A CB -0.631 18.414 19.000 0.074 0.000 1.110 88 A HN 1.069 nan 8.150 nan 0.000 0.523 89 G N 4.131 112.983 108.800 0.086 0.000 2.970 89 G HA2 -0.087 3.888 3.960 0.024 0.000 0.249 89 G HA3 -0.087 3.888 3.960 0.024 0.000 0.249 89 G C -1.763 173.171 174.900 0.057 0.000 1.113 89 G CA -0.347 44.790 45.100 0.063 0.000 1.119 89 G HN 0.766 nan 8.290 nan 0.000 0.552 90 P HA 0.235 nan 4.420 nan 0.000 0.259 90 P C 1.085 178.401 177.300 0.026 0.000 1.635 90 P CA -0.077 63.055 63.100 0.053 0.000 1.199 90 P CB -0.514 31.233 31.700 0.077 0.000 1.850 91 I N -0.890 119.684 120.570 0.006 0.000 2.588 91 I HA 0.477 4.661 4.170 0.024 0.000 0.283 91 I C 0.217 176.331 176.117 -0.005 0.000 1.119 91 I CA -0.655 60.645 61.300 0.000 0.000 1.419 91 I CB 0.187 38.182 38.000 -0.008 0.000 1.394 91 I HN 0.395 nan 8.210 nan 0.000 0.562 92 A N 4.775 127.595 122.820 0.001 0.000 1.740 92 A HA -0.040 4.294 4.320 0.024 0.000 0.325 92 A C -1.818 175.771 177.584 0.007 0.000 1.042 92 A CA -0.595 51.443 52.037 0.000 0.000 0.567 92 A CB -2.021 16.975 19.000 -0.007 0.000 1.864 92 A HN 0.852 nan 8.150 nan 0.000 0.275 93 P HA 0.431 nan 4.420 nan 0.000 0.269 93 P C 0.978 178.288 177.300 0.017 0.000 1.217 93 P CA 0.768 63.878 63.100 0.017 0.000 0.783 93 P CB 0.965 32.673 31.700 0.012 0.000 0.898 94 G N 0.847 109.662 108.800 0.025 0.000 2.610 94 G HA2 0.090 4.064 3.960 0.024 0.000 0.171 94 G HA3 0.090 4.064 3.960 0.024 0.000 0.171 94 G C 0.514 175.429 174.900 0.026 0.000 1.281 94 G CA 0.219 45.334 45.100 0.026 0.000 0.691 94 G HN 0.527 nan 8.290 nan 0.000 0.691 95 Q N -1.103 118.719 119.800 0.035 0.000 2.129 95 Q HA 0.552 4.906 4.340 0.024 0.000 0.164 95 Q C 0.225 176.243 176.000 0.030 0.000 0.573 95 Q CA -0.003 55.818 55.803 0.030 0.000 0.812 95 Q CB 1.013 29.773 28.738 0.038 0.000 1.106 95 Q HN 0.380 nan 8.270 nan 0.000 0.405 96 M N 1.431 121.068 119.600 0.061 0.000 2.322 96 M HA 0.485 4.979 4.480 0.024 0.000 0.286 96 M C -1.613 174.786 176.300 0.165 0.000 1.111 96 M CA -0.695 54.651 55.300 0.077 0.000 0.941 96 M CB 1.941 34.572 32.600 0.052 0.000 1.671 96 M HN 0.326 nan 8.290 nan 0.000 0.470 97 R N 2.815 123.428 120.500 0.189 0.000 2.679 97 R HA 0.233 4.587 4.340 0.024 0.000 0.268 97 R C -0.892 175.632 176.300 0.373 0.000 1.044 97 R CA -0.360 55.884 56.100 0.240 0.000 1.105 97 R CB 0.339 30.769 30.300 0.216 0.000 0.989 97 R HN 0.499 nan 8.270 nan 0.000 0.447 98 E N 3.488 123.829 120.200 0.235 0.000 2.338 98 E HA 0.142 4.506 4.350 0.024 0.000 0.272 98 E C -1.940 174.668 176.600 0.015 0.000 1.029 98 E CA -2.119 54.361 56.400 0.134 0.000 0.872 98 E CB 0.742 30.490 29.700 0.080 0.000 1.015 98 E HN 0.532 nan 8.360 nan 0.000 0.417 99 P HA 0.102 nan 4.420 nan 0.000 0.271 99 P C -0.190 176.987 177.300 -0.206 0.000 1.233 99 P CA 0.159 62.825 63.100 -0.723 0.000 0.764 99 P CB 0.780 31.545 31.700 -1.558 0.000 0.825 100 R N 1.649 122.095 120.500 -0.089 0.000 2.541 100 R HA 0.361 4.715 4.340 0.024 0.000 0.263 100 R C 2.030 178.344 176.300 0.023 0.000 1.112 100 R CA -0.305 55.858 56.100 0.105 0.000 1.170 100 R CB 0.126 30.489 30.300 0.105 0.000 1.167 100 R HN 0.479 nan 8.270 nan 0.000 0.582 101 G N 0.293 109.213 108.800 0.199 0.000 2.553 101 G HA2 -0.353 3.622 3.960 0.024 0.000 0.218 101 G HA3 -0.353 3.622 3.960 0.024 0.000 0.218 101 G C 1.382 176.324 174.900 0.070 0.000 1.195 101 G CA 1.429 46.623 45.100 0.157 0.000 0.779 101 G HN 0.657 nan 8.290 nan 0.000 0.577 102 S N 0.924 116.661 115.700 0.062 0.000 2.419 102 S HA -0.136 4.348 4.470 0.024 0.000 0.235 102 S C 1.717 176.296 174.600 -0.035 0.000 1.019 102 S CA 1.958 60.175 58.200 0.029 0.000 0.982 102 S CB -0.370 62.855 63.200 0.042 0.000 0.789 102 S HN 0.471 nan 8.310 nan 0.000 0.490 103 D N 1.753 122.114 120.400 -0.066 0.000 2.103 103 D HA 0.116 4.770 4.640 0.024 0.000 0.199 103 D C 1.852 178.019 176.300 -0.221 0.000 0.978 103 D CA 1.091 55.037 54.000 -0.090 0.000 0.829 103 D CB -0.309 40.414 40.800 -0.129 0.000 0.981 103 D HN 0.403 nan 8.370 nan 0.000 0.464 104 I N 1.088 121.437 120.570 -0.369 0.000 2.208 104 I HA -0.259 3.926 4.170 0.024 0.000 0.245 104 I C 2.316 178.077 176.117 -0.593 0.000 1.097 104 I CA 0.999 61.988 61.300 -0.518 0.000 1.363 104 I CB -0.355 37.202 38.000 -0.738 0.000 1.051 104 I HN -0.017 nan 8.210 nan 0.000 0.413 105 A N 0.405 122.941 122.820 -0.475 0.000 2.125 105 A HA 0.030 4.364 4.320 0.024 0.000 0.219 105 A C 2.063 179.197 177.584 -0.751 0.000 1.156 105 A CA 1.299 52.863 52.037 -0.789 0.000 0.671 105 A CB -0.905 18.021 19.000 -0.124 0.000 0.794 105 A HN 0.663 nan 8.150 nan 0.000 0.459 106 G N -2.612 105.949 108.800 -0.399 0.000 2.179 106 G HA2 -0.314 3.660 3.960 0.024 0.000 0.260 106 G HA3 -0.314 3.660 3.960 0.024 0.000 0.260 106 G C 0.937 175.773 174.900 -0.105 0.000 0.977 106 G CA 1.138 46.107 45.100 -0.219 0.000 0.641 106 G HN 0.553 nan 8.290 nan 0.000 0.533 107 T N 0.322 114.824 114.554 -0.087 0.000 2.904 107 T HA 0.126 4.491 4.350 0.024 0.000 0.267 107 T C 1.860 176.561 174.700 0.001 0.000 1.059 107 T CA 2.151 64.238 62.100 -0.022 0.000 1.137 107 T CB -0.112 68.757 68.868 0.002 0.000 0.879 107 T HN 1.241 nan 8.240 nan 0.000 0.467 108 T N 0.458 115.017 114.554 0.009 0.000 3.516 108 T HA 0.533 4.897 4.350 0.024 0.000 0.245 108 T C -0.303 174.440 174.700 0.071 0.000 1.077 108 T CA -0.741 61.381 62.100 0.037 0.000 1.222 108 T CB -0.095 68.801 68.868 0.046 0.000 1.045 108 T HN 0.239 nan 8.240 nan 0.000 0.585 109 S N -0.018 115.718 115.700 0.061 0.000 2.543 109 S HA 0.640 5.125 4.470 0.024 0.000 0.271 109 S C -0.200 174.416 174.600 0.027 0.000 1.148 109 S CA -0.808 57.454 58.200 0.103 0.000 0.914 109 S CB 1.301 64.653 63.200 0.254 0.000 1.096 109 S HN 0.601 nan 8.310 nan 0.000 0.471 110 T N 1.054 115.595 114.554 -0.022 0.000 2.868 110 T HA 0.339 4.704 4.350 0.024 0.000 0.292 110 T C 1.284 175.937 174.700 -0.079 0.000 1.028 110 T CA -0.988 61.076 62.100 -0.059 0.000 1.059 110 T CB 0.545 69.362 68.868 -0.084 0.000 0.991 110 T HN 0.723 nan 8.240 nan 0.000 0.531 111 L N 1.066 122.238 121.223 -0.086 0.000 2.129 111 L HA -0.161 4.193 4.340 0.024 0.000 0.212 111 L C 2.428 179.225 176.870 -0.122 0.000 1.087 111 L CA 1.968 56.751 54.840 -0.095 0.000 0.757 111 L CB -1.164 40.800 42.059 -0.158 0.000 0.896 111 L HN 0.766 nan 8.230 nan 0.000 0.434 112 Q N 0.252 119.958 119.800 -0.157 0.000 2.016 112 Q HA -0.211 4.144 4.340 0.024 0.000 0.200 112 Q C 1.906 177.755 176.000 -0.252 0.000 0.978 112 Q CA 1.725 57.423 55.803 -0.175 0.000 0.833 112 Q CB -0.642 27.998 28.738 -0.165 0.000 0.895 112 Q HN 0.619 nan 8.270 nan 0.000 0.427 113 E N 1.281 121.273 120.200 -0.347 0.000 2.085 113 E HA -0.209 4.155 4.350 0.024 0.000 0.194 113 E C 2.247 178.380 176.600 -0.777 0.000 0.994 113 E CA 1.193 57.154 56.400 -0.732 0.000 0.801 113 E CB -0.097 29.129 29.700 -0.791 0.000 0.743 113 E HN 0.458 nan 8.360 nan 0.000 0.453 114 Q N 0.279 119.939 119.800 -0.234 0.000 2.030 114 Q HA -0.188 4.166 4.340 0.024 0.000 0.204 114 Q C 2.312 178.346 176.000 0.056 0.000 0.986 114 Q CA 1.193 57.071 55.803 0.124 0.000 0.843 114 Q CB -0.121 28.679 28.738 0.104 0.000 0.904 114 Q HN 0.274 nan 8.270 nan 0.000 0.420 115 I N 0.579 121.140 120.570 -0.015 0.000 2.264 115 I HA -0.191 3.994 4.170 0.024 0.000 0.248 115 I C 2.279 178.371 176.117 -0.041 0.000 1.111 115 I CA 1.623 62.928 61.300 0.007 0.000 1.382 115 I CB -1.734 36.290 38.000 0.040 0.000 1.060 115 I HN 0.309 nan 8.210 nan 0.000 0.418 116 G N 0.255 108.956 108.800 -0.165 0.000 2.433 116 G HA2 -0.231 3.743 3.960 0.024 0.000 0.216 116 G HA3 -0.231 3.743 3.960 0.024 0.000 0.216 116 G C 1.441 176.277 174.900 -0.107 0.000 1.186 116 G CA 0.265 45.237 45.100 -0.213 0.000 0.779 116 G HN 0.277 nan 8.290 nan 0.000 0.543 117 W N 0.729 122.014 121.300 -0.025 0.000 2.342 117 W HA 0.011 4.685 4.660 0.024 0.000 0.297 117 W C 2.739 179.239 176.519 -0.031 0.000 1.213 117 W CA 0.895 58.222 57.345 -0.029 0.000 1.251 117 W CB -0.750 28.682 29.460 -0.047 0.000 1.136 117 W HN 0.254 nan 8.180 nan 0.000 0.526 118 M N -0.432 119.275 119.600 0.179 0.000 2.229 118 M HA -0.075 4.420 4.480 0.024 0.000 0.264 118 M C 0.777 177.110 176.300 0.054 0.000 1.063 118 M CA 1.622 56.975 55.300 0.088 0.000 1.114 118 M CB -0.652 31.979 32.600 0.051 0.000 1.387 118 M HN -0.205 nan 8.290 nan 0.000 0.420 119 T N -1.109 113.470 114.554 0.041 0.000 3.332 119 T HA 0.532 4.896 4.350 0.024 0.000 0.385 119 T C -0.735 173.979 174.700 0.023 0.000 1.695 119 T CA -0.710 61.403 62.100 0.021 0.000 1.397 119 T CB -0.185 68.686 68.868 0.004 0.000 1.100 119 T HN 0.222 nan 8.240 nan 0.000 0.669 120 N N 1.423 120.149 118.700 0.044 0.000 2.610 120 N HA 0.457 5.212 4.740 0.024 0.000 0.264 120 N C -1.849 173.691 175.510 0.050 0.000 1.348 120 N CA -0.801 52.278 53.050 0.049 0.000 0.819 120 N CB 1.831 40.370 38.487 0.086 0.000 1.521 120 N HN 0.420 nan 8.380 nan 0.000 0.497 121 N N 0.839 119.566 118.700 0.045 0.000 2.479 121 N HA 0.543 5.297 4.740 0.024 0.000 0.261 121 N C -2.763 172.775 175.510 0.048 0.000 0.979 121 N CA -1.300 51.774 53.050 0.041 0.000 0.930 121 N CB 1.301 39.806 38.487 0.029 0.000 1.172 121 N HN 0.368 nan 8.380 nan 0.000 0.499 122 P HA 0.321 nan 4.420 nan 0.000 0.277 122 P C -2.726 174.610 177.300 0.059 0.000 1.240 122 P CA -1.203 61.925 63.100 0.047 0.000 0.798 122 P CB 0.543 32.270 31.700 0.044 0.000 0.979 123 P HA 0.161 nan 4.420 nan 0.000 0.276 123 P C -0.719 176.615 177.300 0.057 0.000 1.230 123 P CA 0.168 63.303 63.100 0.060 0.000 0.776 123 P CB 0.623 32.347 31.700 0.041 0.000 0.888 124 I N 5.520 126.134 120.570 0.073 0.000 2.388 124 I HA 0.179 4.363 4.170 0.024 0.000 0.281 124 I C -1.854 174.261 176.117 -0.003 0.000 1.046 124 I CA -2.975 58.338 61.300 0.023 0.000 1.187 124 I CB 0.969 38.957 38.000 -0.019 0.000 1.351 124 I HN 0.142 nan 8.210 nan 0.000 0.472 125 P HA -0.001 nan 4.420 nan 0.000 0.235 125 P C 1.294 178.513 177.300 -0.135 0.000 1.720 125 P CA 0.080 63.148 63.100 -0.054 0.000 1.003 125 P CB -0.083 31.591 31.700 -0.042 0.000 1.968 126 V N -0.120 119.696 119.914 -0.163 0.000 2.469 126 V HA -0.160 3.975 4.120 0.024 0.000 0.251 126 V C 2.387 178.336 176.094 -0.242 0.000 1.064 126 V CA 2.183 64.305 62.300 -0.296 0.000 1.066 126 V CB -2.138 29.513 31.823 -0.287 0.000 0.667 126 V HN 0.281 nan 8.190 nan 0.000 0.461 127 G N -0.277 108.448 108.800 -0.125 0.000 2.418 127 G HA2 -0.279 3.696 3.960 0.024 0.000 0.217 127 G HA3 -0.279 3.696 3.960 0.024 0.000 0.217 127 G C 1.468 176.305 174.900 -0.106 0.000 1.158 127 G CA 1.050 46.099 45.100 -0.085 0.000 0.771 127 G HN 0.571 nan 8.290 nan 0.000 0.545 128 E N 0.232 120.355 120.200 -0.127 0.000 2.112 128 E HA 0.060 4.425 4.350 0.024 0.000 0.190 128 E C 2.545 179.025 176.600 -0.200 0.000 0.979 128 E CA 0.286 56.611 56.400 -0.126 0.000 0.814 128 E CB -0.214 29.433 29.700 -0.088 0.000 0.762 128 E HN 0.513 nan 8.360 nan 0.000 0.460 129 I N -0.067 120.319 120.570 -0.306 0.000 2.163 129 I HA -0.296 3.888 4.170 0.024 0.000 0.243 129 I C 2.096 177.666 176.117 -0.910 0.000 1.085 129 I CA 1.325 62.306 61.300 -0.530 0.000 1.347 129 I CB -0.424 37.176 38.000 -0.667 0.000 1.044 129 I HN 0.205 nan 8.210 nan 0.000 0.408 130 Y N 1.953 121.691 120.300 -0.936 0.000 2.181 130 Y HA -0.290 4.277 4.550 0.028 0.000 0.288 130 Y C 2.594 178.274 175.900 -0.367 0.000 1.146 130 Y CA 1.690 59.298 58.100 -0.821 0.000 1.164 130 Y CB -0.441 37.741 38.460 -0.464 0.000 0.982 130 Y HN 0.014 nan 8.280 nan 0.000 0.515 131 K N 0.101 120.356 120.400 -0.241 0.000 2.020 131 K HA -0.253 4.082 4.320 0.024 0.000 0.212 131 K C 2.286 178.839 176.600 -0.078 0.000 1.050 131 K CA 1.969 58.179 56.287 -0.128 0.000 0.929 131 K CB -0.184 32.278 32.500 -0.064 0.000 0.714 131 K HN 0.298 nan 8.250 nan 0.000 0.443 132 R N -0.457 119.987 120.500 -0.094 0.000 2.096 132 R HA -0.185 4.169 4.340 0.024 0.000 0.240 132 R C 2.216 178.606 176.300 0.149 0.000 1.139 132 R CA 1.952 58.070 56.100 0.029 0.000 0.952 132 R CB -0.440 29.896 30.300 0.059 0.000 0.854 132 R HN 0.387 nan 8.270 nan 0.000 0.436 133 W N 0.975 122.230 121.300 -0.074 0.000 2.338 133 W HA -0.074 4.598 4.660 0.021 0.000 0.304 133 W C 2.075 178.494 176.519 -0.166 0.000 1.212 133 W CA 0.271 57.561 57.345 -0.090 0.000 1.264 133 W CB -0.966 28.456 29.460 -0.062 0.000 1.142 133 W HN 0.066 nan 8.180 nan 0.000 0.512 134 I N -0.182 120.355 120.570 -0.055 0.000 2.226 134 I HA -0.321 3.863 4.170 0.024 0.000 0.245 134 I C 2.235 178.224 176.117 -0.213 0.000 1.100 134 I CA 1.353 62.528 61.300 -0.209 0.000 1.374 134 I CB -0.694 37.113 38.000 -0.321 0.000 1.057 134 I HN -0.135 nan 8.210 nan 0.000 0.413 135 I N 0.235 120.728 120.570 -0.129 0.000 2.127 135 I HA -0.316 3.868 4.170 0.024 0.000 0.241 135 I C 2.460 178.534 176.117 -0.073 0.000 1.075 135 I CA 1.386 62.621 61.300 -0.107 0.000 1.334 135 I CB -0.373 37.628 38.000 0.002 0.000 1.040 135 I HN 0.167 nan 8.210 nan 0.000 0.405 136 L N 0.958 122.172 121.223 -0.016 0.000 2.043 136 L HA -0.176 4.179 4.340 0.024 0.000 0.212 136 L C 2.616 179.454 176.870 -0.053 0.000 1.075 136 L CA 2.261 57.093 54.840 -0.013 0.000 0.752 136 L CB -1.587 40.484 42.059 0.020 0.000 0.891 136 L HN 0.271 nan 8.230 nan 0.000 0.432 137 G N -1.056 107.701 108.800 -0.071 0.000 2.418 137 G HA2 -0.205 3.770 3.960 0.024 0.000 0.217 137 G HA3 -0.205 3.770 3.960 0.024 0.000 0.217 137 G C 1.683 176.495 174.900 -0.147 0.000 1.158 137 G CA 0.722 45.763 45.100 -0.098 0.000 0.771 137 G HN 0.330 nan 8.290 nan 0.000 0.545 138 L N 0.412 121.530 121.223 -0.175 0.000 2.046 138 L HA -0.091 4.263 4.340 0.024 0.000 0.208 138 L C 2.784 179.560 176.870 -0.156 0.000 1.077 138 L CA 0.799 55.523 54.840 -0.194 0.000 0.747 138 L CB -0.441 41.495 42.059 -0.205 0.000 0.896 138 L HN 0.170 nan 8.230 nan 0.000 0.432 139 N N 0.479 119.118 118.700 -0.102 0.000 2.069 139 N HA -0.200 4.555 4.740 0.024 0.000 0.191 139 N C 1.776 177.240 175.510 -0.077 0.000 1.031 139 N CA 1.381 54.392 53.050 -0.066 0.000 0.852 139 N CB -0.153 38.312 38.487 -0.037 0.000 1.018 139 N HN 0.364 nan 8.380 nan 0.000 0.423 140 K N 0.750 121.098 120.400 -0.086 0.000 2.063 140 K HA -0.050 4.285 4.320 0.024 0.000 0.208 140 K C 2.182 178.717 176.600 -0.107 0.000 1.048 140 K CA 0.831 57.071 56.287 -0.078 0.000 0.928 140 K CB -0.142 32.314 32.500 -0.073 0.000 0.713 140 K HN 0.191 nan 8.250 nan 0.000 0.442 141 I N 0.636 121.081 120.570 -0.208 0.000 2.179 141 I HA -0.282 3.902 4.170 0.024 0.000 0.242 141 I C 2.221 178.164 176.117 -0.289 0.000 1.088 141 I CA 1.099 62.182 61.300 -0.361 0.000 1.357 141 I CB -0.392 37.139 38.000 -0.782 0.000 1.051 141 I HN -0.070 nan 8.210 nan 0.000 0.409 142 V N 0.887 120.663 119.914 -0.229 0.000 2.392 142 V HA -0.312 3.823 4.120 0.024 0.000 0.249 142 V C 2.625 178.738 176.094 0.031 0.000 1.059 142 V CA 2.052 64.308 62.300 -0.074 0.000 1.051 142 V CB -0.853 30.956 31.823 -0.025 0.000 0.658 142 V HN 0.388 nan 8.190 nan 0.000 0.455 143 R N 1.162 121.665 120.500 0.005 0.000 2.082 143 R HA -0.210 4.145 4.340 0.024 0.000 0.234 143 R C 2.360 178.695 176.300 0.057 0.000 1.136 143 R CA 2.533 58.649 56.100 0.025 0.000 0.935 143 R CB -0.642 29.659 30.300 0.002 0.000 0.842 143 R HN 0.682 nan 8.270 nan 0.000 0.430 144 M N -1.945 117.701 119.600 0.078 0.000 2.549 144 M HA -0.052 4.443 4.480 0.024 0.000 0.260 144 M C 0.696 177.062 176.300 0.110 0.000 1.076 144 M CA 1.541 56.892 55.300 0.085 0.000 1.090 144 M CB -0.030 32.621 32.600 0.085 0.000 1.418 144 M HN 0.065 nan 8.290 nan 0.000 0.486 145 Y N 0.559 120.837 120.300 -0.038 0.000 2.458 145 Y HA 0.382 4.942 4.550 0.017 0.000 0.254 145 Y C 0.821 176.727 175.900 0.009 0.000 1.120 145 Y CA -0.591 57.508 58.100 -0.002 0.000 1.282 145 Y CB 0.205 38.678 38.460 0.023 0.000 1.109 145 Y HN 0.172 nan 8.280 nan 0.000 0.526 146 S N 3.162 118.941 115.700 0.131 0.000 2.564 146 S HA 0.176 4.660 4.470 0.024 0.000 0.278 146 S C -2.209 172.410 174.600 0.033 0.000 1.333 146 S CA -1.075 57.170 58.200 0.075 0.000 1.048 146 S CB 0.273 63.506 63.200 0.055 0.000 0.900 146 S HN 0.088 nan 8.310 nan 0.000 0.505 147 P HA 0.084 nan 4.420 nan 0.000 0.268 147 P C -0.417 176.877 177.300 -0.010 0.000 1.205 147 P CA -0.355 62.745 63.100 -0.000 0.000 0.771 147 P CB 0.022 31.724 31.700 0.002 0.000 0.858 148 T N -0.708 113.830 114.554 -0.026 0.000 2.750 148 T HA 0.146 4.511 4.350 0.024 0.000 0.286 148 T C 0.509 175.181 174.700 -0.046 0.000 0.911 148 T CA -0.497 61.582 62.100 -0.036 0.000 1.130 148 T CB -0.418 68.420 68.868 -0.050 0.000 0.873 148 T HN 0.331 nan 8.240 nan 0.000 0.536 149 S N 3.149 118.829 115.700 -0.033 0.000 2.499 149 S HA 0.251 4.736 4.470 0.024 0.000 0.275 149 S C 1.144 175.706 174.600 -0.063 0.000 1.257 149 S CA -0.958 57.221 58.200 -0.033 0.000 1.050 149 S CB -0.035 63.163 63.200 -0.004 0.000 0.937 149 S HN 0.779 nan 8.310 nan 0.000 0.490 150 I N 5.609 126.112 120.570 -0.111 0.000 2.614 150 I HA -0.086 4.099 4.170 0.024 0.000 0.258 150 I C 1.356 177.404 176.117 -0.116 0.000 1.189 150 I CA 0.996 62.168 61.300 -0.213 0.000 1.462 150 I CB 0.059 37.828 38.000 -0.384 0.000 1.092 150 I HN 0.736 nan 8.210 nan 0.000 0.442 151 L N 0.204 121.416 121.223 -0.019 0.000 2.450 151 L HA -0.172 4.182 4.340 0.024 0.000 0.224 151 L C 1.242 178.148 176.870 0.060 0.000 1.149 151 L CA 0.812 55.686 54.840 0.056 0.000 0.816 151 L CB -0.627 41.487 42.059 0.092 0.000 0.932 151 L HN 0.286 nan 8.230 nan 0.000 0.449 152 D N -0.116 120.303 120.400 0.033 0.000 2.369 152 D HA 0.115 4.770 4.640 0.024 0.000 0.211 152 D C 0.766 177.101 176.300 0.058 0.000 1.077 152 D CA 0.172 54.197 54.000 0.042 0.000 0.842 152 D CB 0.768 41.583 40.800 0.024 0.000 0.947 152 D HN 0.154 nan 8.370 nan 0.000 0.509 153 I N 3.213 123.826 120.570 0.073 0.000 2.311 153 I HA 0.082 4.266 4.170 0.024 0.000 0.297 153 I C 0.879 177.159 176.117 0.271 0.000 1.131 153 I CA 0.135 61.524 61.300 0.148 0.000 1.289 153 I CB -0.435 37.632 38.000 0.113 0.000 1.446 153 I HN -0.285 nan 8.210 nan 0.000 0.524 154 R N 4.333 124.921 120.500 0.147 0.000 2.797 154 R HA 0.479 4.834 4.340 0.024 0.000 0.251 154 R C -0.105 176.093 176.300 -0.170 0.000 1.107 154 R CA -0.847 55.266 56.100 0.022 0.000 1.084 154 R CB 1.384 31.678 30.300 -0.010 0.000 1.205 154 R HN 0.510 nan 8.270 nan 0.000 0.515 155 Q N 0.146 119.668 119.800 -0.464 0.000 2.293 155 Q HA 0.380 4.734 4.340 0.024 0.000 0.261 155 Q C -0.421 175.443 176.000 -0.226 0.000 0.960 155 Q CA -0.529 54.939 55.803 -0.558 0.000 0.882 155 Q CB 1.734 29.908 28.738 -0.940 0.000 1.275 155 Q HN 0.792 nan 8.270 nan 0.000 0.445 156 G N 3.536 112.261 108.800 -0.124 0.000 2.442 156 G HA2 0.176 4.150 3.960 0.024 0.000 0.249 156 G HA3 0.176 4.150 3.960 0.024 0.000 0.249 156 G C -1.569 173.300 174.900 -0.052 0.000 1.263 156 G CA -0.999 44.064 45.100 -0.061 0.000 0.846 156 G HN 0.637 nan 8.290 nan 0.000 0.555 157 P HA -0.107 nan 4.420 nan 0.000 0.222 157 P C 0.793 178.087 177.300 -0.010 0.000 1.142 157 P CA 1.297 64.383 63.100 -0.023 0.000 0.788 157 P CB 0.346 32.036 31.700 -0.017 0.000 0.767 158 K N -0.909 119.488 120.400 -0.006 0.000 2.438 158 K HA 0.115 4.450 4.320 0.024 0.000 0.206 158 K C 0.705 177.313 176.600 0.014 0.000 1.081 158 K CA -0.226 56.064 56.287 0.005 0.000 1.053 158 K CB 0.690 33.192 32.500 0.003 0.000 0.908 158 K HN 0.144 nan 8.250 nan 0.000 0.556 159 E N 3.030 123.236 120.200 0.010 0.000 2.324 159 E HA 0.094 4.458 4.350 0.024 0.000 0.271 159 E C -2.501 174.133 176.600 0.057 0.000 1.028 159 E CA -2.176 54.239 56.400 0.025 0.000 0.890 159 E CB 0.659 30.366 29.700 0.011 0.000 1.004 159 E HN -0.159 nan 8.360 nan 0.000 0.431 160 P HA -0.048 nan 4.420 nan 0.000 0.268 160 P C -0.181 177.215 177.300 0.159 0.000 1.204 160 P CA 0.037 63.200 63.100 0.104 0.000 0.768 160 P CB 0.319 32.063 31.700 0.074 0.000 0.842 161 F N 3.912 123.898 119.950 0.060 0.000 2.120 161 F HA -0.241 4.301 4.527 0.025 0.000 0.300 161 F C 2.314 178.176 175.800 0.103 0.000 1.095 161 F CA 1.721 59.786 58.000 0.108 0.000 1.249 161 F CB -0.132 38.908 39.000 0.066 0.000 0.995 161 F HN 0.201 nan 8.300 nan 0.000 0.480 162 R N 1.017 121.589 120.500 0.119 0.000 2.091 162 R HA -0.167 4.188 4.340 0.024 0.000 0.238 162 R C 1.764 178.033 176.300 -0.051 0.000 1.136 162 R CA 2.268 58.371 56.100 0.005 0.000 0.959 162 R CB -1.142 29.181 30.300 0.038 0.000 0.856 162 R HN 0.256 nan 8.270 nan 0.000 0.437 163 D N -0.802 119.601 120.400 0.005 0.000 2.104 163 D HA -0.200 4.454 4.640 0.024 0.000 0.194 163 D C 1.619 177.933 176.300 0.025 0.000 0.994 163 D CA 1.539 55.549 54.000 0.016 0.000 0.830 163 D CB -0.633 40.193 40.800 0.042 0.000 0.959 163 D HN 0.286 nan 8.370 nan 0.000 0.452 164 Y N 1.679 121.899 120.300 -0.133 0.000 2.165 164 Y HA -0.236 4.327 4.550 0.022 0.000 0.286 164 Y C 2.097 177.906 175.900 -0.151 0.000 1.155 164 Y CA 0.919 58.925 58.100 -0.156 0.000 1.164 164 Y CB -0.623 37.678 38.460 -0.264 0.000 0.978 164 Y HN -0.147 nan 8.280 nan 0.000 0.513 165 V N 0.859 120.489 119.914 -0.473 0.000 2.295 165 V HA -0.309 3.826 4.120 0.024 0.000 0.246 165 V C 2.255 178.265 176.094 -0.139 0.000 1.049 165 V CA 2.216 64.247 62.300 -0.448 0.000 1.024 165 V CB -0.735 30.831 31.823 -0.429 0.000 0.648 165 V HN 0.379 nan 8.190 nan 0.000 0.447 166 D N -0.093 120.245 120.400 -0.105 0.000 2.104 166 D HA -0.177 4.477 4.640 0.024 0.000 0.194 166 D C 2.402 178.718 176.300 0.027 0.000 0.994 166 D CA 1.446 55.428 54.000 -0.031 0.000 0.830 166 D CB -0.241 40.541 40.800 -0.029 0.000 0.959 166 D HN 0.429 nan 8.370 nan 0.000 0.452 167 R N -0.270 120.244 120.500 0.023 0.000 2.070 167 R HA -0.106 4.248 4.340 0.024 0.000 0.233 167 R C 2.410 178.732 176.300 0.037 0.000 1.137 167 R CA 0.691 56.814 56.100 0.038 0.000 0.945 167 R CB -0.689 29.653 30.300 0.070 0.000 0.845 167 R HN 0.170 nan 8.270 nan 0.000 0.430 168 F N 0.734 120.598 119.950 -0.144 0.000 2.065 168 F HA -0.310 4.233 4.527 0.028 0.000 0.298 168 F C 1.972 177.697 175.800 -0.126 0.000 1.112 168 F CA 1.659 59.543 58.000 -0.193 0.000 1.212 168 F CB -0.356 38.388 39.000 -0.427 0.000 0.975 168 F HN -0.036 nan 8.300 nan 0.000 0.476 169 Y N 0.364 120.692 120.300 0.046 0.000 2.293 169 Y HA -0.164 4.402 4.550 0.026 0.000 0.291 169 Y C 2.482 178.339 175.900 -0.071 0.000 1.137 169 Y CA 1.672 59.769 58.100 -0.005 0.000 1.202 169 Y CB -0.735 37.729 38.460 0.007 0.000 0.990 169 Y HN 0.066 nan 8.280 nan 0.000 0.537 170 K N -0.377 120.058 120.400 0.059 0.000 2.009 170 K HA -0.178 4.156 4.320 0.024 0.000 0.210 170 K C 1.965 178.525 176.600 -0.067 0.000 1.049 170 K CA 2.102 58.389 56.287 0.001 0.000 0.929 170 K CB -0.269 32.230 32.500 -0.001 0.000 0.714 170 K HN 0.188 nan 8.250 nan 0.000 0.440 171 T N 1.955 116.435 114.554 -0.123 0.000 2.720 171 T HA -0.178 4.186 4.350 0.024 0.000 0.268 171 T C 1.667 176.242 174.700 -0.207 0.000 1.037 171 T CA 1.310 63.309 62.100 -0.169 0.000 1.144 171 T CB -0.256 68.473 68.868 -0.232 0.000 0.864 171 T HN 0.139 nan 8.240 nan 0.000 0.444 172 L N 1.364 122.411 121.223 -0.294 0.000 2.042 172 L HA -0.059 4.295 4.340 0.024 0.000 0.210 172 L C 2.414 179.183 176.870 -0.167 0.000 1.076 172 L CA 1.706 56.366 54.840 -0.300 0.000 0.749 172 L CB -0.480 41.315 42.059 -0.441 0.000 0.893 172 L HN 0.098 nan 8.230 nan 0.000 0.432 173 R N -0.738 119.696 120.500 -0.109 0.000 2.193 173 R HA 0.020 4.375 4.340 0.024 0.000 0.229 173 R C 0.790 177.057 176.300 -0.056 0.000 1.110 173 R CA 0.824 56.890 56.100 -0.056 0.000 0.988 173 R CB -0.308 29.980 30.300 -0.020 0.000 0.871 173 R HN 0.442 nan 8.270 nan 0.000 0.458 174 A N 1.282 124.059 122.820 -0.072 0.000 3.219 174 A HA 0.219 4.553 4.320 0.024 0.000 0.314 174 A C -0.731 176.812 177.584 -0.069 0.000 1.081 174 A CA -0.392 51.609 52.037 -0.061 0.000 0.995 174 A CB 0.299 19.265 19.000 -0.057 0.000 1.067 174 A HN -0.031 nan 8.150 nan 0.000 0.533 175 E N 0.328 120.488 120.200 -0.067 0.000 2.314 175 E HA 0.263 4.627 4.350 0.024 0.000 0.272 175 E C -1.104 175.474 176.600 -0.038 0.000 0.884 175 E CA -0.558 55.805 56.400 -0.061 0.000 0.753 175 E CB 1.701 31.347 29.700 -0.090 0.000 1.213 175 E HN 0.359 nan 8.360 nan 0.000 0.432 176 Q N 1.153 120.938 119.800 -0.024 0.000 2.465 176 Q HA 0.600 4.954 4.340 0.024 0.000 0.237 176 Q C -0.992 175.006 176.000 -0.003 0.000 1.051 176 Q CA -0.348 55.448 55.803 -0.012 0.000 0.874 176 Q CB 1.283 30.016 28.738 -0.007 0.000 1.207 176 Q HN 0.555 nan 8.270 nan 0.000 0.508 177 A N 1.499 124.319 122.820 -0.000 0.000 2.604 177 A HA 0.618 4.953 4.320 0.024 0.000 0.295 177 A C -0.343 177.250 177.584 0.015 0.000 1.067 177 A CA -0.651 51.395 52.037 0.014 0.000 0.683 177 A CB 0.954 19.971 19.000 0.029 0.000 1.281 177 A HN 0.595 nan 8.150 nan 0.000 0.407 178 S N 0.492 116.205 115.700 0.021 0.000 2.579 178 S HA 0.242 4.726 4.470 0.024 0.000 0.275 178 S C 0.942 175.560 174.600 0.030 0.000 1.345 178 S CA 0.471 58.684 58.200 0.021 0.000 1.031 178 S CB 1.073 64.284 63.200 0.020 0.000 0.892 178 S HN 0.917 nan 8.310 nan 0.000 0.529 179 Q N 1.179 120.994 119.800 0.025 0.000 2.197 179 Q HA -0.203 4.152 4.340 0.024 0.000 0.207 179 Q C 1.743 177.771 176.000 0.046 0.000 0.984 179 Q CA 2.346 58.166 55.803 0.029 0.000 0.869 179 Q CB -0.517 28.236 28.738 0.024 0.000 0.906 179 Q HN 0.925 nan 8.270 nan 0.000 0.426 180 E N -1.240 118.990 120.200 0.050 0.000 2.077 180 E HA -0.141 4.224 4.350 0.024 0.000 0.193 180 E C 1.941 178.607 176.600 0.110 0.000 0.989 180 E CA 1.467 57.907 56.400 0.066 0.000 0.800 180 E CB -0.009 29.719 29.700 0.047 0.000 0.746 180 E HN 0.215 nan 8.360 nan 0.000 0.452 181 V N 1.655 121.635 119.914 0.110 0.000 2.358 181 V HA -0.243 3.892 4.120 0.024 0.000 0.246 181 V C 2.092 178.325 176.094 0.233 0.000 1.047 181 V CA 1.629 64.042 62.300 0.189 0.000 1.035 181 V CB -0.434 31.472 31.823 0.138 0.000 0.658 181 V HN 0.181 nan 8.190 nan 0.000 0.452 182 K N 0.352 120.822 120.400 0.116 0.000 2.103 182 K HA -0.203 4.131 4.320 0.024 0.000 0.207 182 K C 2.005 178.636 176.600 0.052 0.000 1.048 182 K CA 1.828 58.146 56.287 0.051 0.000 0.930 182 K CB -0.397 32.106 32.500 0.005 0.000 0.716 182 K HN 0.597 nan 8.250 nan 0.000 0.444 183 N N -0.005 118.748 118.700 0.088 0.000 2.036 183 N HA -0.233 4.521 4.740 0.024 0.000 0.195 183 N C 1.690 177.262 175.510 0.103 0.000 1.037 183 N CA 1.520 54.622 53.050 0.087 0.000 0.855 183 N CB -0.258 38.290 38.487 0.101 0.000 1.033 183 N HN 0.316 nan 8.380 nan 0.000 0.423 184 W N 2.138 123.455 121.300 0.028 0.000 2.321 184 W HA -0.152 4.520 4.660 0.019 0.000 0.306 184 W C 2.077 178.633 176.519 0.062 0.000 1.217 184 W CA 1.410 58.778 57.345 0.038 0.000 1.257 184 W CB -0.316 29.163 29.460 0.031 0.000 1.145 184 W HN 0.018 nan 8.180 nan 0.000 0.509 185 M N -0.251 119.135 119.600 -0.356 0.000 2.067 185 M HA -0.217 4.278 4.480 0.024 0.000 0.260 185 M C 2.016 178.206 176.300 -0.183 0.000 1.069 185 M CA 2.482 57.497 55.300 -0.475 0.000 1.117 185 M CB -1.246 31.222 32.600 -0.220 0.000 1.334 185 M HN -0.112 nan 8.290 nan 0.000 0.407 186 T N 0.458 114.955 114.554 -0.095 0.000 2.684 186 T HA -0.162 4.202 4.350 0.024 0.000 0.267 186 T C 1.595 176.245 174.700 -0.085 0.000 1.036 186 T CA 1.690 63.757 62.100 -0.055 0.000 1.148 186 T CB -0.258 68.603 68.868 -0.010 0.000 0.863 186 T HN 0.465 nan 8.240 nan 0.000 0.436 187 E N 0.287 120.436 120.200 -0.085 0.000 2.011 187 E HA -0.030 4.334 4.350 0.024 0.000 0.191 187 E C 2.614 179.150 176.600 -0.108 0.000 0.980 187 E CA 1.311 57.674 56.400 -0.061 0.000 0.814 187 E CB -0.237 29.460 29.700 -0.004 0.000 0.775 187 E HN 0.319 nan 8.360 nan 0.000 0.454 188 T N 2.028 116.486 114.554 -0.160 0.000 2.735 188 T HA -0.062 4.302 4.350 0.024 0.000 0.256 188 T C 2.051 176.617 174.700 -0.223 0.000 1.042 188 T CA 0.522 62.537 62.100 -0.142 0.000 1.147 188 T CB -0.392 68.462 68.868 -0.023 0.000 0.865 188 T HN 0.028 nan 8.240 nan 0.000 0.421 189 L N 0.791 121.718 121.223 -0.492 0.000 1.990 189 L HA -0.122 4.232 4.340 0.024 0.000 0.213 189 L C 2.468 179.231 176.870 -0.178 0.000 1.072 189 L CA 1.315 55.940 54.840 -0.359 0.000 0.755 189 L CB -0.432 41.266 42.059 -0.602 0.000 0.889 189 L HN 0.202 nan 8.230 nan 0.000 0.432 190 L N -0.684 120.286 121.223 -0.422 0.000 2.051 190 L HA -0.244 4.111 4.340 0.024 0.000 0.214 190 L C 2.234 178.997 176.870 -0.177 0.000 1.076 190 L CA 1.962 56.321 54.840 -0.803 0.000 0.758 190 L CB -0.508 40.970 42.059 -0.969 0.000 0.890 190 L HN 0.087 nan 8.230 nan 0.000 0.433 191 V N -0.892 118.979 119.914 -0.072 0.000 2.379 191 V HA -0.266 3.869 4.120 0.024 0.000 0.245 191 V C 2.511 178.648 176.094 0.071 0.000 1.044 191 V CA 1.811 64.145 62.300 0.058 0.000 1.036 191 V CB -0.710 31.128 31.823 0.026 0.000 0.664 191 V HN 0.527 nan 8.190 nan 0.000 0.453 192 Q N 0.393 120.218 119.800 0.041 0.000 2.152 192 Q HA -0.224 4.130 4.340 0.024 0.000 0.206 192 Q C 1.638 177.684 176.000 0.077 0.000 0.985 192 Q CA 1.695 57.538 55.803 0.065 0.000 0.863 192 Q CB -0.205 28.581 28.738 0.079 0.000 0.904 192 Q HN 0.617 nan 8.270 nan 0.000 0.422 193 N N -0.386 118.383 118.700 0.114 0.000 2.336 193 N HA 0.135 4.889 4.740 0.024 0.000 0.189 193 N C -0.467 174.999 175.510 -0.074 0.000 1.113 193 N CA 0.221 53.327 53.050 0.093 0.000 0.858 193 N CB 0.327 38.952 38.487 0.231 0.000 0.970 193 N HN 0.139 nan 8.380 nan 0.000 0.471 194 A N 1.122 123.931 122.820 -0.019 0.000 2.386 194 A HA 0.293 4.628 4.320 0.024 0.000 0.248 194 A C 0.545 178.078 177.584 -0.084 0.000 1.082 194 A CA -0.607 51.368 52.037 -0.103 0.000 0.789 194 A CB -0.031 19.099 19.000 0.217 0.000 1.025 194 A HN 0.460 nan 8.150 nan 0.000 0.490 195 N N 1.521 120.161 118.700 -0.101 0.000 2.415 195 N HA 0.222 4.977 4.740 0.024 0.000 0.248 195 N C -2.305 173.192 175.510 -0.022 0.000 1.271 195 N CA -0.991 52.024 53.050 -0.060 0.000 0.913 195 N CB -0.102 38.351 38.487 -0.056 0.000 1.129 195 N HN 0.209 nan 8.380 nan 0.000 0.444 196 P HA -0.226 nan 4.420 nan 0.000 0.219 196 P C 0.264 177.556 177.300 -0.014 0.000 1.158 196 P CA 1.686 64.779 63.100 -0.012 0.000 0.895 196 P CB 0.078 31.772 31.700 -0.011 0.000 0.792 197 D N -1.619 118.771 120.400 -0.016 0.000 2.077 197 D HA -0.122 4.533 4.640 0.024 0.000 0.196 197 D C 2.073 178.350 176.300 -0.039 0.000 0.986 197 D CA 1.022 55.008 54.000 -0.023 0.000 0.829 197 D CB -1.210 39.579 40.800 -0.019 0.000 0.983 197 D HN 0.128 nan 8.370 nan 0.000 0.453 198 C N 0.659 119.938 119.300 -0.036 0.000 2.425 198 C HA -0.089 4.386 4.460 0.024 0.000 0.277 198 C C 2.468 177.405 174.990 -0.087 0.000 1.280 198 C CA 0.366 59.331 59.018 -0.090 0.000 1.744 198 C CB -0.657 27.065 27.740 -0.030 0.000 1.989 198 C HN 0.346 nan 8.230 nan 0.000 0.491 199 K N 0.171 120.557 120.400 -0.024 0.000 2.063 199 K HA -0.188 4.147 4.320 0.024 0.000 0.208 199 K C 2.125 178.708 176.600 -0.028 0.000 1.048 199 K CA 1.759 58.040 56.287 -0.010 0.000 0.928 199 K CB -0.344 32.160 32.500 0.007 0.000 0.713 199 K HN 0.410 nan 8.250 nan 0.000 0.442 200 T N 0.709 115.244 114.554 -0.032 0.000 2.788 200 T HA -0.061 4.303 4.350 0.024 0.000 0.268 200 T C 1.663 176.335 174.700 -0.046 0.000 1.044 200 T CA 1.283 63.364 62.100 -0.031 0.000 1.139 200 T CB -0.072 68.780 68.868 -0.027 0.000 0.867 200 T HN 0.193 nan 8.240 nan 0.000 0.454 201 I N 0.368 120.895 120.570 -0.072 0.000 2.353 201 I HA -0.052 4.132 4.170 0.024 0.000 0.248 201 I C 2.151 178.209 176.117 -0.099 0.000 1.119 201 I CA 0.869 62.115 61.300 -0.091 0.000 1.417 201 I CB -0.257 37.667 38.000 -0.126 0.000 1.078 201 I HN 0.225 nan 8.210 nan 0.000 0.421 202 L N 0.460 121.615 121.223 -0.113 0.000 2.093 202 L HA -0.164 4.191 4.340 0.024 0.000 0.208 202 L C 2.418 179.259 176.870 -0.049 0.000 1.085 202 L CA 1.001 55.783 54.840 -0.096 0.000 0.755 202 L CB -0.591 41.418 42.059 -0.084 0.000 0.904 202 L HN 0.158 nan 8.230 nan 0.000 0.435 203 K N 0.337 120.716 120.400 -0.035 0.000 2.362 203 K HA -0.023 4.311 4.320 0.024 0.000 0.200 203 K C 2.029 178.617 176.600 -0.020 0.000 1.046 203 K CA 1.128 57.404 56.287 -0.018 0.000 0.952 203 K CB -0.210 32.284 32.500 -0.010 0.000 0.753 203 K HN 0.265 nan 8.250 nan 0.000 0.466 204 A N 0.742 123.544 122.820 -0.031 0.000 2.016 204 A HA 0.002 4.337 4.320 0.024 0.000 0.217 204 A C 2.078 179.646 177.584 -0.027 0.000 1.162 204 A CA 0.663 52.683 52.037 -0.028 0.000 0.662 204 A CB -0.278 18.701 19.000 -0.035 0.000 0.812 204 A HN 0.168 nan 8.150 nan 0.000 0.450 205 L N -1.237 119.966 121.223 -0.033 0.000 2.341 205 L HA 0.264 4.618 4.340 0.024 0.000 0.214 205 L C 1.291 178.152 176.870 -0.016 0.000 1.115 205 L CA 0.478 55.301 54.840 -0.028 0.000 0.820 205 L CB -0.820 41.216 42.059 -0.039 0.000 0.944 205 L HN 0.577 nan 8.230 nan 0.000 0.452 206 G N -0.084 108.709 108.800 -0.012 0.000 2.699 206 G HA2 -0.151 3.823 3.960 0.024 0.000 0.686 206 G HA3 -0.151 3.823 3.960 0.024 0.000 0.686 206 G C -2.225 172.677 174.900 0.003 0.000 1.301 206 G CA -0.630 44.468 45.100 -0.002 0.000 0.816 206 G HN -0.025 nan 8.290 nan 0.000 0.595 207 P HA 0.125 nan 4.420 nan 0.000 0.226 207 P C 1.389 178.700 177.300 0.019 0.000 1.146 207 P CA 2.232 65.344 63.100 0.020 0.000 0.773 207 P CB 0.202 31.918 31.700 0.028 0.000 0.772 208 A N -1.643 121.185 122.820 0.013 0.000 2.503 208 A HA 0.586 4.920 4.320 0.024 0.000 0.263 208 A C 0.954 178.543 177.584 0.008 0.000 1.258 208 A CA -0.093 51.953 52.037 0.014 0.000 0.936 208 A CB -0.383 18.625 19.000 0.014 0.000 1.070 208 A HN 0.178 nan 8.150 nan 0.000 0.522 209 A N 0.897 123.719 122.820 0.003 0.000 2.466 209 A HA 0.479 4.813 4.320 0.024 0.000 0.238 209 A C 0.992 178.578 177.584 0.003 0.000 1.074 209 A CA 0.677 52.712 52.037 -0.003 0.000 0.774 209 A CB -0.297 18.695 19.000 -0.014 0.000 1.015 209 A HN 0.834 nan 8.150 nan 0.000 0.498 210 T N 0.203 114.758 114.554 0.001 0.000 2.874 210 T HA 0.352 4.716 4.350 0.024 0.000 0.281 210 T C 1.129 175.834 174.700 0.008 0.000 0.994 210 T CA -0.150 61.953 62.100 0.006 0.000 1.015 210 T CB 0.647 69.516 68.868 0.002 0.000 1.028 210 T HN 0.680 nan 8.240 nan 0.000 0.523 211 L N 0.937 122.166 121.223 0.010 0.000 2.012 211 L HA -0.014 4.340 4.340 0.024 0.000 0.210 211 L C 2.461 179.336 176.870 0.009 0.000 1.073 211 L CA 1.960 56.806 54.840 0.010 0.000 0.748 211 L CB -1.227 40.815 42.059 -0.028 0.000 0.891 211 L HN 0.811 nan 8.230 nan 0.000 0.431 212 E N 0.023 120.217 120.200 -0.010 0.000 2.097 212 E HA -0.239 4.125 4.350 0.024 0.000 0.196 212 E C 2.128 178.724 176.600 -0.005 0.000 1.000 212 E CA 1.803 58.197 56.400 -0.011 0.000 0.804 212 E CB -0.263 29.427 29.700 -0.016 0.000 0.740 212 E HN 0.610 nan 8.360 nan 0.000 0.454 213 E N -0.109 120.085 120.200 -0.010 0.000 2.051 213 E HA -0.178 4.187 4.350 0.024 0.000 0.192 213 E C 2.105 178.681 176.600 -0.039 0.000 0.991 213 E CA 1.283 57.670 56.400 -0.022 0.000 0.799 213 E CB -0.168 29.519 29.700 -0.021 0.000 0.748 213 E HN 0.294 nan 8.360 nan 0.000 0.449 214 M N -0.011 119.571 119.600 -0.032 0.000 2.080 214 M HA -0.204 4.291 4.480 0.024 0.000 0.260 214 M C 2.439 178.661 176.300 -0.131 0.000 1.068 214 M CA 1.546 56.792 55.300 -0.089 0.000 1.109 214 M CB -0.332 32.268 32.600 -0.001 0.000 1.342 214 M HN 0.164 nan 8.290 nan 0.000 0.405 215 M N -0.564 119.063 119.600 0.046 0.000 2.117 215 M HA -0.161 4.333 4.480 0.024 0.000 0.262 215 M C 2.088 178.397 176.300 0.015 0.000 1.065 215 M CA 1.748 57.123 55.300 0.125 0.000 1.114 215 M CB -0.836 31.847 32.600 0.138 0.000 1.361 215 M HN 0.291 nan 8.290 nan 0.000 0.408 216 T N 0.624 115.170 114.554 -0.013 0.000 2.881 216 T HA -0.050 4.315 4.350 0.024 0.000 0.270 216 T C 1.824 176.491 174.700 -0.055 0.000 1.068 216 T CA 1.377 63.462 62.100 -0.025 0.000 1.131 216 T CB -0.262 68.593 68.868 -0.022 0.000 0.871 216 T HN 0.492 nan 8.240 nan 0.000 0.479 217 A N 0.218 122.981 122.820 -0.096 0.000 1.970 217 A HA 0.030 4.365 4.320 0.024 0.000 0.216 217 A C 2.024 179.510 177.584 -0.163 0.000 1.170 217 A CA 0.622 52.586 52.037 -0.123 0.000 0.645 217 A CB -0.513 18.402 19.000 -0.141 0.000 0.816 217 A HN 0.599 nan 8.150 nan 0.000 0.447 218 C N 0.833 119.987 119.300 -0.243 0.000 2.492 218 C HA 0.238 4.712 4.460 0.024 0.000 0.317 218 C C 1.090 176.037 174.990 -0.071 0.000 1.347 218 C CA -0.201 58.659 59.018 -0.262 0.000 1.759 218 C CB -1.647 25.674 27.740 -0.699 0.000 2.127 218 C HN 0.738 nan 8.230 nan 0.000 0.579 219 Q N 0.700 120.482 119.800 -0.030 0.000 2.823 219 Q HA 0.538 4.892 4.340 0.024 0.000 0.370 219 Q C 0.225 176.229 176.000 0.007 0.000 1.110 219 Q CA 0.015 55.829 55.803 0.020 0.000 0.990 219 Q CB 0.360 29.111 28.738 0.021 0.000 1.383 219 Q HN 0.473 nan 8.270 nan 0.000 0.430 220 G N 0.000 108.801 108.800 0.002 0.000 5.446 220 G HA2 0.000 3.974 3.960 0.024 0.000 0.244 220 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 220 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925