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 3f2o_1_B DATA FIRST_RESID 30 DATA SEQUENCE DYCKPTRLDL LLDMPPVSYD VQLLHSWNNN DRSLNVFVKE DDKLIFHRHP DATA SEQUENCE VAQSTDAIRG KVGYTRGLHV WQITWAMRQR GTHAVVGVAT ADAPLHSVGY DATA SEQUENCE TTLVGNNHES WGWDLGRNRL YHDGKNQPSK TYPAFLEPDE TFIVPDSFLV DATA SEQUENCE ALDMDDGTLS FIVDGQYMGV AFRGLKGKKL YPVVSAVWGH CEIRMRYLNG DATA SEQUENCE LDPE 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.174 176.300 -0.210 0.000 2.045 30 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 30 D CB 0.000 40.734 40.800 -0.109 0.000 0.688 31 Y N -0.186 120.145 120.300 0.052 0.000 2.715 31 Y HA 0.482 5.032 4.550 0.000 0.000 0.255 31 Y C 1.720 177.727 175.900 0.178 0.000 1.139 31 Y CA -0.850 57.333 58.100 0.139 0.000 1.151 31 Y CB 0.312 38.800 38.460 0.047 0.000 1.201 31 Y HN 0.725 nan 8.280 nan 0.000 0.556 32 C N 1.267 120.659 119.300 0.154 0.000 2.605 32 C HA 0.412 4.872 4.460 -0.000 0.000 0.404 32 C C 0.930 175.853 174.990 -0.112 0.000 1.284 32 C CA -0.488 58.556 59.018 0.043 0.000 2.199 32 C CB 0.041 27.773 27.740 -0.012 0.000 2.647 32 C HN 0.411 nan 8.230 nan 0.000 0.604 33 K N 3.983 124.271 120.400 -0.187 0.000 2.412 33 K HA 0.303 4.623 4.320 -0.000 0.000 0.281 33 K C -2.128 174.241 176.600 -0.385 0.000 1.027 33 K CA -0.538 55.478 56.287 -0.451 0.000 0.989 33 K CB 0.156 32.514 32.500 -0.236 0.000 0.935 33 K HN 0.577 nan 8.250 nan 0.000 0.475 34 P HA -0.070 nan 4.420 nan 0.000 0.267 34 P C 0.425 177.605 177.300 -0.200 0.000 1.201 34 P CA 0.103 63.033 63.100 -0.285 0.000 0.775 34 P CB 0.502 32.037 31.700 -0.275 0.000 0.854 35 T N 1.162 115.631 114.554 -0.140 0.000 2.746 35 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 35 T C 1.715 176.352 174.700 -0.106 0.000 1.039 35 T CA 1.317 63.352 62.100 -0.107 0.000 1.142 35 T CB -0.315 68.504 68.868 -0.082 0.000 0.866 35 T HN 0.401 nan 8.240 nan 0.000 0.444 36 R N 0.166 120.600 120.500 -0.110 0.000 2.091 36 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 36 R C 2.344 178.571 176.300 -0.123 0.000 1.136 36 R CA 1.062 57.098 56.100 -0.107 0.000 0.959 36 R CB -0.515 29.722 30.300 -0.104 0.000 0.856 36 R HN 0.225 nan 8.270 nan 0.000 0.437 37 L N 1.147 122.281 121.223 -0.147 0.000 2.056 37 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 37 L C 1.286 178.082 176.870 -0.124 0.000 1.078 37 L CA 1.905 56.654 54.840 -0.151 0.000 0.749 37 L CB -0.461 41.480 42.059 -0.197 0.000 0.901 37 L HN 0.037 nan 8.230 nan 0.000 0.433 38 D N -0.659 119.669 120.400 -0.119 0.000 2.123 38 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 38 D C 2.125 178.380 176.300 -0.075 0.000 0.992 38 D CA 1.627 55.574 54.000 -0.087 0.000 0.833 38 D CB -0.215 40.536 40.800 -0.080 0.000 0.954 38 D HN 0.340 nan 8.370 nan 0.000 0.455 39 L N 0.461 121.635 121.223 -0.081 0.000 2.027 39 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 39 L C 2.118 178.943 176.870 -0.074 0.000 1.074 39 L CA 1.392 56.190 54.840 -0.070 0.000 0.745 39 L CB -0.819 41.198 42.059 -0.070 0.000 0.898 39 L HN 0.086 nan 8.230 nan 0.000 0.433 40 L N -1.114 120.053 121.223 -0.094 0.000 2.046 40 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 40 L C 2.403 179.216 176.870 -0.096 0.000 1.077 40 L CA 1.575 56.351 54.840 -0.107 0.000 0.747 40 L CB -0.205 41.768 42.059 -0.144 0.000 0.896 40 L HN 0.350 nan 8.230 nan 0.000 0.432 41 L N -0.510 120.662 121.223 -0.086 0.000 2.141 41 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 41 L C 1.903 178.744 176.870 -0.048 0.000 1.094 41 L CA 0.850 55.650 54.840 -0.067 0.000 0.763 41 L CB -0.657 41.371 42.059 -0.052 0.000 0.908 41 L HN 0.288 nan 8.230 nan 0.000 0.437 42 D N -0.365 120.007 120.400 -0.046 0.000 2.317 42 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 42 D C 1.041 177.323 176.300 -0.031 0.000 0.966 42 D CA 0.646 54.625 54.000 -0.034 0.000 0.876 42 D CB 0.054 40.834 40.800 -0.033 0.000 0.927 42 D HN 0.244 nan 8.370 nan 0.000 0.519 43 M N 1.605 121.181 119.600 -0.040 0.000 2.240 43 M HA 0.172 4.652 4.480 -0.000 0.000 0.333 43 M C -2.078 174.206 176.300 -0.027 0.000 1.110 43 M CA -1.347 53.933 55.300 -0.033 0.000 1.173 43 M CB 0.452 33.027 32.600 -0.042 0.000 1.458 43 M HN -0.232 nan 8.290 nan 0.000 0.458 44 P HA 0.203 nan 4.420 nan 0.000 0.271 44 P C -2.691 174.604 177.300 -0.009 0.000 1.216 44 P CA -1.100 61.996 63.100 -0.006 0.000 0.776 44 P CB -0.544 31.159 31.700 0.005 0.000 0.881 45 P HA -0.018 nan 4.420 nan 0.000 0.269 45 P C 0.202 177.516 177.300 0.024 0.000 1.209 45 P CA -0.111 62.985 63.100 -0.007 0.000 0.776 45 P CB 0.150 31.852 31.700 0.003 0.000 0.876 46 V N 0.459 120.397 119.914 0.040 0.000 3.287 46 V HA 0.200 4.319 4.120 -0.000 0.000 0.306 46 V C 0.674 176.820 176.094 0.086 0.000 1.103 46 V CA -0.269 62.077 62.300 0.076 0.000 1.159 46 V CB -0.553 31.346 31.823 0.127 0.000 1.036 46 V HN 0.737 nan 8.190 nan 0.000 0.487 47 S N 1.725 117.478 115.700 0.089 0.000 2.624 47 S HA 0.207 4.677 4.470 -0.000 0.000 0.263 47 S C 0.647 175.325 174.600 0.130 0.000 1.287 47 S CA 0.367 58.634 58.200 0.111 0.000 0.990 47 S CB 0.151 63.412 63.200 0.102 0.000 0.950 47 S HN 1.026 nan 8.310 nan 0.000 0.561 48 Y N 1.142 121.475 120.300 0.055 0.000 2.193 48 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 48 Y C 1.668 177.603 175.900 0.058 0.000 1.166 48 Y CA 2.440 60.573 58.100 0.056 0.000 1.181 48 Y CB -0.633 37.855 38.460 0.045 0.000 0.976 48 Y HN 0.703 nan 8.280 nan 0.000 0.520 49 D N -0.594 119.835 120.400 0.049 0.000 2.123 49 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 49 D C 2.341 178.599 176.300 -0.071 0.000 0.992 49 D CA 1.801 55.788 54.000 -0.023 0.000 0.833 49 D CB -0.457 40.381 40.800 0.065 0.000 0.954 49 D HN 0.334 nan 8.370 nan 0.000 0.455 50 V N 0.702 120.615 119.914 -0.003 0.000 2.548 50 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 50 V C 2.381 178.504 176.094 0.049 0.000 1.055 50 V CA 1.242 63.572 62.300 0.049 0.000 1.065 50 V CB -0.461 31.419 31.823 0.095 0.000 0.681 50 V HN 0.171 nan 8.190 nan 0.000 0.462 51 Q N -0.532 119.251 119.800 -0.029 0.000 2.084 51 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 51 Q C 2.262 178.174 176.000 -0.146 0.000 0.978 51 Q CA 1.579 57.357 55.803 -0.042 0.000 0.844 51 Q CB -0.295 28.398 28.738 -0.075 0.000 0.898 51 Q HN 0.472 nan 8.270 nan 0.000 0.426 52 L N 0.548 121.575 121.223 -0.328 0.000 2.131 52 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 52 L C 1.836 178.601 176.870 -0.175 0.000 1.092 52 L CA 1.462 56.120 54.840 -0.304 0.000 0.759 52 L CB -0.282 41.531 42.059 -0.411 0.000 0.903 52 L HN 0.225 nan 8.230 nan 0.000 0.435 53 L N -1.471 119.665 121.223 -0.145 0.000 2.191 53 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 53 L C 1.717 178.349 176.870 -0.397 0.000 1.103 53 L CA 0.887 55.594 54.840 -0.221 0.000 0.769 53 L CB -0.571 41.374 42.059 -0.190 0.000 0.908 53 L HN 0.435 nan 8.230 nan 0.000 0.438 54 H N -1.427 117.480 119.070 -0.272 0.000 2.652 54 H HA 0.179 4.735 4.556 -0.000 0.000 0.274 54 H C 1.264 176.419 175.328 -0.289 0.000 1.021 54 H CA 0.121 55.973 56.048 -0.327 0.000 1.187 54 H CB 0.565 30.021 29.762 -0.509 0.000 1.505 54 H HN 0.304 nan 8.280 nan 0.000 0.530 55 S N -0.260 115.345 115.700 -0.158 0.000 2.640 55 S HA 0.033 4.503 4.470 -0.000 0.000 0.262 55 S C 0.137 174.640 174.600 -0.161 0.000 1.232 55 S CA -0.856 57.214 58.200 -0.216 0.000 0.988 55 S CB 0.497 63.627 63.200 -0.116 0.000 1.034 55 S HN 0.263 nan 8.310 nan 0.000 0.569 56 W N 1.210 122.511 121.300 0.001 0.000 2.257 56 W HA 0.175 4.835 4.660 -0.000 0.000 0.337 56 W C 0.893 177.387 176.519 -0.042 0.000 1.321 56 W CA -0.268 57.067 57.345 -0.016 0.000 1.267 56 W CB 0.144 29.629 29.460 0.042 0.000 1.187 56 W HN 0.574 nan 8.180 nan 0.000 0.565 57 N N 3.044 121.871 118.700 0.213 0.000 2.437 57 N HA -0.012 4.728 4.740 -0.000 0.000 0.243 57 N C 0.543 176.078 175.510 0.042 0.000 1.041 57 N CA -0.005 53.090 53.050 0.075 0.000 0.940 57 N CB 0.342 38.837 38.487 0.014 0.000 1.133 57 N HN 0.378 nan 8.380 nan 0.000 0.506 58 N N 2.781 121.512 118.700 0.053 0.000 2.520 58 N HA 0.013 4.753 4.740 -0.000 0.000 0.185 58 N C -0.017 175.499 175.510 0.009 0.000 1.068 58 N CA 0.720 53.794 53.050 0.040 0.000 0.911 58 N CB 0.160 38.693 38.487 0.075 0.000 0.961 58 N HN 0.442 nan 8.380 nan 0.000 0.446 59 N N -0.427 118.269 118.700 -0.006 0.000 2.235 59 N HA 0.019 4.759 4.740 -0.000 0.000 0.209 59 N C -0.851 174.630 175.510 -0.049 0.000 1.122 59 N CA 0.229 53.265 53.050 -0.023 0.000 0.845 59 N CB 0.649 39.123 38.487 -0.021 0.000 1.004 59 N HN 0.161 nan 8.380 nan 0.000 0.499 60 D N 0.903 121.265 120.400 -0.062 0.000 2.735 60 D HA 0.152 4.792 4.640 -0.000 0.000 0.291 60 D C -0.742 175.490 176.300 -0.113 0.000 1.205 60 D CA -0.320 53.621 54.000 -0.098 0.000 0.777 60 D CB 0.315 41.033 40.800 -0.137 0.000 1.234 60 D HN 0.196 nan 8.370 nan 0.000 0.520 61 R N -0.615 119.820 120.500 -0.108 0.000 2.707 61 R HA 0.625 4.964 4.340 -0.000 0.000 0.272 61 R C -0.707 175.530 176.300 -0.105 0.000 1.011 61 R CA -0.934 55.079 56.100 -0.145 0.000 0.893 61 R CB 0.959 31.165 30.300 -0.158 0.000 1.233 61 R HN -0.005 nan 8.270 nan 0.000 0.464 62 S N 1.447 117.081 115.700 -0.111 0.000 2.552 62 S HA 0.058 4.528 4.470 -0.000 0.000 0.289 62 S C 1.128 175.699 174.600 -0.048 0.000 1.304 62 S CA -0.605 57.556 58.200 -0.064 0.000 1.063 62 S CB 0.214 63.403 63.200 -0.019 0.000 0.848 62 S HN 0.618 nan 8.310 nan 0.000 0.499 63 L N 3.959 125.156 121.223 -0.043 0.000 2.549 63 L HA -0.012 4.328 4.340 -0.000 0.000 0.229 63 L C 1.389 178.313 176.870 0.089 0.000 1.158 63 L CA 0.334 55.178 54.840 0.007 0.000 0.842 63 L CB -0.529 41.513 42.059 -0.028 0.000 0.952 63 L HN 0.603 nan 8.230 nan 0.000 0.452 64 N N -0.162 118.587 118.700 0.082 0.000 2.398 64 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 64 N C 0.224 175.895 175.510 0.267 0.000 1.122 64 N CA 0.315 53.489 53.050 0.207 0.000 0.866 64 N CB 0.363 38.931 38.487 0.135 0.000 0.970 64 N HN 0.239 nan 8.380 nan 0.000 0.462 65 V N -1.738 118.266 119.914 0.150 0.000 3.046 65 V HA 0.875 4.995 4.120 -0.000 0.000 0.316 65 V C -0.801 175.402 176.094 0.182 0.000 1.104 65 V CA -1.126 61.222 62.300 0.080 0.000 1.006 65 V CB 1.813 33.538 31.823 -0.163 0.000 1.058 65 V HN 0.039 nan 8.190 nan 0.000 0.440 66 F N 0.047 120.013 119.950 0.027 0.000 2.619 66 F HA 0.853 5.380 4.527 -0.000 0.000 0.308 66 F C -0.907 174.956 175.800 0.104 0.000 1.097 66 F CA -1.316 56.705 58.000 0.035 0.000 0.953 66 F CB 1.181 40.202 39.000 0.035 0.000 1.287 66 F HN 0.454 nan 8.300 nan 0.000 0.446 67 V N 3.346 123.388 119.914 0.214 0.000 2.637 67 V HA 0.150 4.270 4.120 -0.000 0.000 0.296 67 V C 0.340 176.597 176.094 0.270 0.000 1.046 67 V CA -0.681 61.740 62.300 0.202 0.000 1.066 67 V CB 0.787 32.736 31.823 0.210 0.000 0.968 67 V HN 0.641 nan 8.190 nan 0.000 0.483 68 K N 4.018 124.529 120.400 0.185 0.000 2.322 68 K HA 0.151 4.471 4.320 -0.000 0.000 0.283 68 K C 1.001 177.721 176.600 0.201 0.000 1.042 68 K CA -0.284 56.134 56.287 0.218 0.000 0.958 68 K CB 1.078 33.655 32.500 0.129 0.000 0.984 68 K HN 0.570 nan 8.250 nan 0.000 0.473 69 E N 1.788 122.104 120.200 0.193 0.000 2.150 69 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 69 E C 1.012 177.680 176.600 0.113 0.000 0.985 69 E CA 1.413 57.894 56.400 0.135 0.000 0.814 69 E CB 0.172 29.931 29.700 0.099 0.000 0.752 69 E HN 0.626 nan 8.360 nan 0.000 0.466 70 D N -0.550 119.914 120.400 0.106 0.000 2.350 70 D HA -0.041 4.599 4.640 -0.000 0.000 0.213 70 D C -0.141 176.212 176.300 0.089 0.000 1.031 70 D CA 0.138 54.187 54.000 0.081 0.000 0.861 70 D CB 0.251 41.089 40.800 0.062 0.000 0.926 70 D HN -0.132 nan 8.370 nan 0.000 0.520 71 D N 0.186 120.658 120.400 0.119 0.000 2.354 71 D HA 0.093 4.732 4.640 -0.000 0.000 0.230 71 D C 0.103 176.510 176.300 0.177 0.000 1.361 71 D CA -0.370 53.715 54.000 0.142 0.000 0.992 71 D CB 1.102 41.972 40.800 0.115 0.000 1.409 71 D HN -0.203 nan 8.370 nan 0.000 0.573 72 K N 2.320 122.846 120.400 0.211 0.000 2.525 72 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 72 K C 1.039 177.762 176.600 0.204 0.000 1.029 72 K CA -0.008 56.402 56.287 0.204 0.000 1.029 72 K CB 0.782 33.392 32.500 0.183 0.000 0.814 72 K HN 0.287 nan 8.250 nan 0.000 0.503 73 L N 0.540 121.883 121.223 0.200 0.000 2.567 73 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 73 L C 0.607 177.653 176.870 0.293 0.000 1.119 73 L CA 0.664 55.599 54.840 0.157 0.000 0.871 73 L CB -0.012 42.120 42.059 0.121 0.000 1.036 73 L HN 0.043 nan 8.230 nan 0.000 0.459 74 I N -0.759 119.993 120.570 0.303 0.000 2.474 74 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 74 I C -0.502 175.755 176.117 0.233 0.000 1.005 74 I CA -0.955 60.488 61.300 0.238 0.000 1.113 74 I CB 1.795 39.843 38.000 0.081 0.000 1.289 74 I HN -0.095 nan 8.210 nan 0.000 0.436 75 F N 3.551 123.468 119.950 -0.054 0.000 2.523 75 F HA 0.678 5.205 4.527 0.000 0.000 0.329 75 F C -0.682 174.900 175.800 -0.363 0.000 1.061 75 F CA -0.876 56.945 58.000 -0.297 0.000 0.967 75 F CB 1.010 39.715 39.000 -0.493 0.000 1.218 75 F HN 0.408 nan 8.300 nan 0.000 0.480 76 H N 1.254 120.013 119.070 -0.519 0.000 2.495 76 H HA 0.485 5.041 4.556 -0.000 0.000 0.348 76 H C -1.086 174.000 175.328 -0.403 0.000 1.113 76 H CA -0.956 54.722 56.048 -0.618 0.000 1.195 76 H CB 1.328 30.510 29.762 -0.967 0.000 1.521 76 H HN 0.836 nan 8.280 nan 0.000 0.509 77 R N 3.810 124.122 120.500 -0.314 0.000 2.255 77 R HA 0.185 4.524 4.340 -0.000 0.000 0.326 77 R C -0.524 175.745 176.300 -0.051 0.000 0.986 77 R CA -0.730 55.325 56.100 -0.076 0.000 0.847 77 R CB 0.247 30.544 30.300 -0.005 0.000 1.111 77 R HN 0.729 nan 8.270 nan 0.000 0.452 78 H N 4.608 123.808 119.070 0.216 0.000 2.972 78 H HA 0.004 4.560 4.556 -0.000 0.000 0.343 78 H C -1.802 173.487 175.328 -0.066 0.000 1.054 78 H CA -1.188 54.949 56.048 0.148 0.000 1.412 78 H CB 0.838 30.703 29.762 0.172 0.000 1.385 78 H HN 0.451 nan 8.280 nan 0.000 0.600 79 P HA 0.010 nan 4.420 nan 0.000 0.226 79 P C -0.339 176.931 177.300 -0.050 0.000 1.783 79 P CA -0.058 62.913 63.100 -0.216 0.000 0.980 79 P CB -0.469 30.982 31.700 -0.416 0.000 1.967 80 V N 1.837 121.770 119.914 0.031 0.000 2.461 80 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 80 V C 1.125 177.268 176.094 0.082 0.000 1.047 80 V CA -0.719 61.614 62.300 0.055 0.000 0.955 80 V CB 0.719 32.590 31.823 0.080 0.000 0.988 80 V HN 0.384 nan 8.190 nan 0.000 0.471 81 A N 4.956 127.807 122.820 0.053 0.000 2.425 81 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 81 A C 0.689 178.251 177.584 -0.037 0.000 1.084 81 A CA -0.178 51.899 52.037 0.067 0.000 0.781 81 A CB 0.079 19.095 19.000 0.027 0.000 1.019 81 A HN 0.944 nan 8.150 nan 0.000 0.490 82 Q N -0.526 119.112 119.800 -0.270 0.000 2.460 82 Q HA -0.144 4.196 4.340 -0.000 0.000 0.311 82 Q C -0.176 175.623 176.000 -0.335 0.000 1.396 82 Q CA 1.413 56.821 55.803 -0.660 0.000 0.838 82 Q CB -1.944 26.560 28.738 -0.390 0.000 1.140 82 Q HN 0.960 nan 8.270 nan 0.000 0.415 83 S N -0.550 115.057 115.700 -0.156 0.000 2.546 83 S HA 0.664 5.133 4.470 -0.000 0.000 0.272 83 S C -0.751 173.925 174.600 0.126 0.000 1.140 83 S CA -0.223 58.001 58.200 0.040 0.000 0.920 83 S CB 1.784 65.108 63.200 0.206 0.000 1.083 83 S HN 0.160 nan 8.310 nan 0.000 0.476 84 T N 4.102 118.640 114.554 -0.026 0.000 2.792 84 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 84 T C -1.545 173.176 174.700 0.036 0.000 0.990 84 T CA -0.733 61.390 62.100 0.037 0.000 0.960 84 T CB 1.050 69.899 68.868 -0.032 0.000 0.939 84 T HN 0.573 nan 8.240 nan 0.000 0.439 85 D N 1.606 122.071 120.400 0.109 0.000 2.787 85 D HA 0.615 5.255 4.640 -0.000 0.000 0.246 85 D C -0.670 175.631 176.300 0.001 0.000 1.150 85 D CA -0.451 53.607 54.000 0.096 0.000 0.864 85 D CB 2.522 43.391 40.800 0.114 0.000 1.481 85 D HN 0.638 nan 8.370 nan 0.000 0.509 86 A N 1.899 124.683 122.820 -0.061 0.000 2.435 86 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 86 A C -1.046 176.354 177.584 -0.306 0.000 1.147 86 A CA -0.746 51.201 52.037 -0.150 0.000 0.775 86 A CB 1.861 20.842 19.000 -0.032 0.000 1.340 86 A HN 0.611 nan 8.150 nan 0.000 0.427 87 I N -0.505 119.812 120.570 -0.422 0.000 2.775 87 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 87 I C -0.962 175.059 176.117 -0.161 0.000 1.287 87 I CA -0.601 60.435 61.300 -0.439 0.000 1.029 87 I CB 1.818 39.284 38.000 -0.890 0.000 1.282 87 I HN 0.778 nan 8.210 nan 0.000 0.426 88 R N 3.717 124.214 120.500 -0.005 0.000 2.540 88 R HA 0.565 4.905 4.340 -0.000 0.000 0.287 88 R C 0.053 176.525 176.300 0.287 0.000 0.980 88 R CA -0.578 55.610 56.100 0.147 0.000 0.966 88 R CB 1.742 31.989 30.300 -0.087 0.000 1.106 88 R HN 0.827 nan 8.270 nan 0.000 0.480 89 G N 0.962 109.923 108.800 0.268 0.000 2.614 89 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.239 89 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.239 89 G C 0.307 175.235 174.900 0.047 0.000 1.240 89 G CA -0.312 44.811 45.100 0.037 0.000 0.842 89 G HN 0.602 nan 8.290 nan 0.000 0.584 90 K N -0.935 119.428 120.400 -0.061 0.000 2.283 90 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 90 K C 0.444 176.962 176.600 -0.138 0.000 1.048 90 K CA 0.505 56.740 56.287 -0.086 0.000 0.948 90 K CB 0.070 32.476 32.500 -0.156 0.000 0.742 90 K HN 0.189 nan 8.250 nan 0.000 0.458 91 V N 0.775 120.489 119.914 -0.333 0.000 2.448 91 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 91 V C 0.104 175.524 176.094 -1.123 0.000 1.025 91 V CA -1.124 60.773 62.300 -0.672 0.000 0.859 91 V CB 1.582 32.844 31.823 -0.934 0.000 0.988 91 V HN 0.167 nan 8.190 nan 0.000 0.431 92 G N 3.522 111.562 108.800 -1.267 0.000 2.319 92 G HA2 0.544 4.503 3.960 -0.000 0.000 0.308 92 G HA3 0.544 4.503 3.960 -0.000 0.000 0.308 92 G C -1.058 173.259 174.900 -0.971 0.000 1.117 92 G CA -0.187 43.927 45.100 -1.643 0.000 0.903 92 G HN 0.510 nan 8.290 nan 0.000 0.436 93 Y N 1.226 121.254 120.300 -0.454 0.000 2.310 93 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 93 Y C 1.653 177.440 175.900 -0.187 0.000 1.151 93 Y CA -0.228 57.680 58.100 -0.320 0.000 1.195 93 Y CB 2.104 40.352 38.460 -0.353 0.000 1.210 93 Y HN 0.600 nan 8.280 nan 0.000 0.483 94 T N -1.397 113.176 114.554 0.032 0.000 2.969 94 T HA 0.297 4.647 4.350 -0.000 0.000 0.258 94 T C 0.175 174.915 174.700 0.068 0.000 0.962 94 T CA -0.397 61.716 62.100 0.022 0.000 0.903 94 T CB 0.289 69.153 68.868 -0.007 0.000 1.177 94 T HN 0.675 nan 8.240 nan 0.000 0.511 95 R N 0.164 120.746 120.500 0.137 0.000 2.734 95 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 95 R C -0.000 176.441 176.300 0.235 0.000 1.021 95 R CA -0.484 55.698 56.100 0.137 0.000 0.893 95 R CB 0.639 30.997 30.300 0.096 0.000 1.244 95 R HN 0.574 nan 8.270 nan 0.000 0.464 96 G N 0.305 109.174 108.800 0.115 0.000 2.796 96 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.571 96 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.571 96 G C -1.522 173.346 174.900 -0.053 0.000 1.370 96 G CA -0.240 44.868 45.100 0.014 0.000 0.856 96 G HN 0.664 nan 8.290 nan 0.000 0.538 97 L N 1.604 122.678 121.223 -0.248 0.000 2.275 97 L HA 0.760 5.100 4.340 -0.000 0.000 0.288 97 L C 0.046 176.595 176.870 -0.534 0.000 1.046 97 L CA -0.714 53.969 54.840 -0.261 0.000 0.805 97 L CB 0.975 42.910 42.059 -0.206 0.000 1.193 97 L HN 0.707 nan 8.230 nan 0.000 0.426 98 H N 4.521 123.481 119.070 -0.183 0.000 2.589 98 H HA 0.601 5.157 4.556 -0.000 0.000 0.351 98 H C -1.266 173.883 175.328 -0.298 0.000 1.074 98 H CA -0.680 55.229 56.048 -0.232 0.000 1.203 98 H CB 2.181 31.722 29.762 -0.368 0.000 1.558 98 H HN 0.379 nan 8.280 nan 0.000 0.522 99 V N 3.825 123.563 119.914 -0.294 0.000 2.531 99 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 99 V C -0.926 175.027 176.094 -0.236 0.000 1.034 99 V CA -0.906 61.182 62.300 -0.352 0.000 0.865 99 V CB 1.423 33.069 31.823 -0.296 0.000 0.995 99 V HN 0.757 nan 8.190 nan 0.000 0.424 100 W N 2.682 123.885 121.300 -0.161 0.000 2.864 100 W HA 0.783 5.443 4.660 -0.000 0.000 0.343 100 W C -0.684 175.813 176.519 -0.036 0.000 1.109 100 W CA -1.066 56.218 57.345 -0.102 0.000 1.192 100 W CB 1.325 30.789 29.460 0.006 0.000 1.426 100 W HN 0.542 nan 8.180 nan 0.000 0.529 101 Q N 2.537 122.433 119.800 0.161 0.000 2.257 101 Q HA 0.397 4.737 4.340 -0.000 0.000 0.255 101 Q C -0.869 175.177 176.000 0.078 0.000 0.920 101 Q CA -0.632 55.206 55.803 0.059 0.000 0.927 101 Q CB 1.051 29.809 28.738 0.033 0.000 1.229 101 Q HN 0.533 nan 8.270 nan 0.000 0.433 102 I N 3.172 123.669 120.570 -0.120 0.000 2.392 102 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 102 I C -0.316 175.677 176.117 -0.205 0.000 0.985 102 I CA -0.317 60.899 61.300 -0.141 0.000 1.221 102 I CB 1.744 39.570 38.000 -0.290 0.000 1.366 102 I HN 0.639 nan 8.210 nan 0.000 0.467 103 T N 5.957 120.514 114.554 0.006 0.000 2.809 103 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 103 T C -1.152 173.650 174.700 0.169 0.000 0.992 103 T CA -0.420 61.719 62.100 0.065 0.000 0.957 103 T CB 1.222 70.124 68.868 0.058 0.000 0.942 103 T HN 0.488 nan 8.240 nan 0.000 0.439 104 W N 4.027 125.337 121.300 0.017 0.000 2.664 104 W HA 0.638 5.298 4.660 -0.000 0.000 0.314 104 W C -0.540 175.972 176.519 -0.012 0.000 1.010 104 W CA -1.832 55.522 57.345 0.014 0.000 1.306 104 W CB 0.326 29.839 29.460 0.087 0.000 1.254 104 W HN 0.796 nan 8.180 nan 0.000 0.404 105 A N 5.661 128.658 122.820 0.294 0.000 2.546 105 A HA 0.124 4.444 4.320 -0.000 0.000 0.243 105 A C 1.358 178.934 177.584 -0.014 0.000 1.063 105 A CA 0.314 52.414 52.037 0.106 0.000 0.757 105 A CB 0.513 19.548 19.000 0.057 0.000 0.991 105 A HN 0.809 nan 8.150 nan 0.000 0.503 106 M N 2.823 122.363 119.600 -0.100 0.000 2.103 106 M HA -0.257 4.223 4.480 -0.000 0.000 0.255 106 M C 2.132 178.253 176.300 -0.299 0.000 1.074 106 M CA 2.670 57.841 55.300 -0.215 0.000 1.090 106 M CB -0.464 32.035 32.600 -0.169 0.000 1.325 106 M HN 0.836 nan 8.290 nan 0.000 0.403 107 R N -0.498 119.851 120.500 -0.251 0.000 2.339 107 R HA -0.055 4.285 4.340 -0.000 0.000 0.199 107 R C 0.703 176.586 176.300 -0.695 0.000 1.018 107 R CA 0.993 56.884 56.100 -0.348 0.000 1.036 107 R CB -0.561 29.642 30.300 -0.161 0.000 0.899 107 R HN 0.580 nan 8.270 nan 0.000 0.473 108 Q N 0.335 119.763 119.800 -0.620 0.000 2.141 108 Q HA 0.244 4.584 4.340 -0.000 0.000 0.248 108 Q C 0.665 176.395 176.000 -0.449 0.000 0.834 108 Q CA -0.248 55.050 55.803 -0.842 0.000 1.096 108 Q CB 1.121 29.801 28.738 -0.097 0.000 1.189 108 Q HN 0.344 nan 8.270 nan 0.000 0.471 109 R N -0.243 119.906 120.500 -0.586 0.000 2.146 109 R HA 0.165 4.505 4.340 -0.000 0.000 0.206 109 R C 1.047 177.232 176.300 -0.192 0.000 1.049 109 R CA 0.762 56.624 56.100 -0.396 0.000 1.029 109 R CB 0.331 30.246 30.300 -0.642 0.000 0.949 109 R HN 0.310 nan 8.270 nan 0.000 0.471 110 G N 0.525 109.136 108.800 -0.316 0.000 2.562 110 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.250 110 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.250 110 G C 0.742 175.614 174.900 -0.047 0.000 1.269 110 G CA 0.417 45.543 45.100 0.044 0.000 0.919 110 G HN 0.322 nan 8.290 nan 0.000 0.574 111 T N -3.306 111.254 114.554 0.009 0.000 3.054 111 T HA 0.296 4.646 4.350 -0.000 0.000 0.259 111 T C 0.840 175.332 174.700 -0.347 0.000 1.092 111 T CA 1.892 63.922 62.100 -0.117 0.000 1.121 111 T CB 0.048 68.909 68.868 -0.011 0.000 0.912 111 T HN 0.957 nan 8.240 nan 0.000 0.489 112 H N 0.843 119.909 119.070 -0.007 0.000 3.036 112 H HA 0.706 5.262 4.556 -0.000 0.000 0.295 112 H C -0.861 174.503 175.328 0.061 0.000 1.124 112 H CA -0.627 55.438 56.048 0.029 0.000 1.507 112 H CB 1.103 30.907 29.762 0.071 0.000 1.591 112 H HN 0.389 nan 8.280 nan 0.000 0.510 113 A N 3.217 126.040 122.820 0.005 0.000 2.323 113 A HA 0.636 4.956 4.320 -0.000 0.000 0.305 113 A C -0.962 176.574 177.584 -0.081 0.000 1.275 113 A CA -0.603 51.339 52.037 -0.158 0.000 0.804 113 A CB 0.415 18.914 19.000 -0.835 0.000 1.152 113 A HN 0.423 nan 8.150 nan 0.000 0.487 114 V N 2.709 122.794 119.914 0.284 0.000 2.588 114 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 114 V C -0.459 175.946 176.094 0.518 0.000 1.042 114 V CA -0.621 61.874 62.300 0.324 0.000 0.877 114 V CB 1.689 33.720 31.823 0.348 0.000 0.996 114 V HN 0.769 nan 8.190 nan 0.000 0.425 115 V N 4.048 124.270 119.914 0.512 0.000 2.735 115 V HA 1.065 5.184 4.120 -0.000 0.000 0.310 115 V C 0.196 176.754 176.094 0.774 0.000 1.061 115 V CA 0.811 63.535 62.300 0.707 0.000 0.913 115 V CB 1.572 33.907 31.823 0.853 0.000 1.005 115 V HN 1.193 nan 8.190 nan 0.000 0.428 116 G N 4.152 113.427 108.800 0.791 0.000 2.552 116 G HA2 0.528 4.488 3.960 -0.000 0.000 0.137 116 G HA3 0.528 4.488 3.960 -0.000 0.000 0.137 116 G C -0.936 174.348 174.900 0.641 0.000 1.135 116 G CA 0.358 45.906 45.100 0.746 0.000 1.047 116 G HN 1.798 nan 8.290 nan 0.000 0.501 117 V N -2.687 117.534 119.914 0.511 0.000 3.130 117 V HA 1.032 5.152 4.120 -0.000 0.000 0.310 117 V C -0.163 176.234 176.094 0.507 0.000 1.158 117 V CA -0.195 62.385 62.300 0.467 0.000 1.029 117 V CB 1.205 33.225 31.823 0.329 0.000 1.057 117 V HN 2.529 nan 8.190 nan 0.000 0.436 118 A N 1.200 124.294 122.820 0.457 0.000 2.587 118 A HA 0.940 5.260 4.320 -0.000 0.000 0.293 118 A C -0.088 177.759 177.584 0.439 0.000 1.087 118 A CA -0.096 52.206 52.037 0.442 0.000 0.692 118 A CB 1.586 20.753 19.000 0.279 0.000 1.291 118 A HN 1.948 nan 8.150 nan 0.000 0.407 119 T N -1.250 113.544 114.554 0.399 0.000 2.816 119 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 119 T C 1.329 176.148 174.700 0.198 0.000 0.993 119 T CA 0.244 62.548 62.100 0.339 0.000 0.994 119 T CB 1.030 70.053 68.868 0.259 0.000 1.025 119 T HN 1.737 nan 8.240 nan 0.000 0.529 120 A N 0.190 123.100 122.820 0.150 0.000 2.178 120 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 120 A C 1.772 179.336 177.584 -0.033 0.000 1.157 120 A CA 1.206 53.191 52.037 -0.086 0.000 0.689 120 A CB -0.732 18.250 19.000 -0.030 0.000 0.787 120 A HN 0.868 nan 8.150 nan 0.000 0.465 121 D N -0.046 120.374 120.400 0.034 0.000 2.354 121 D HA 0.240 4.880 4.640 -0.000 0.000 0.209 121 D C 0.904 177.214 176.300 0.016 0.000 1.015 121 D CA 0.729 54.743 54.000 0.024 0.000 0.867 121 D CB -0.111 40.716 40.800 0.046 0.000 0.933 121 D HN 0.420 nan 8.370 nan 0.000 0.520 122 A N 2.727 125.562 122.820 0.025 0.000 2.462 122 A HA 0.320 4.640 4.320 -0.000 0.000 0.243 122 A C -2.027 175.558 177.584 0.001 0.000 1.076 122 A CA -0.848 51.199 52.037 0.016 0.000 0.773 122 A CB -0.031 18.995 19.000 0.043 0.000 1.010 122 A HN -0.063 nan 8.150 nan 0.000 0.493 123 P HA 0.149 nan 4.420 nan 0.000 0.271 123 P C 0.039 177.342 177.300 0.006 0.000 1.218 123 P CA -0.029 63.071 63.100 0.000 0.000 0.780 123 P CB 0.654 32.353 31.700 -0.003 0.000 0.901 124 L N 0.376 121.607 121.223 0.014 0.000 2.640 124 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 124 L C 1.039 177.955 176.870 0.076 0.000 1.123 124 L CA 0.195 55.042 54.840 0.013 0.000 0.900 124 L CB -0.290 41.752 42.059 -0.027 0.000 1.146 124 L HN 0.569 nan 8.230 nan 0.000 0.484 125 H N -0.702 118.348 119.070 -0.034 0.000 3.085 125 H HA 0.346 4.902 4.556 -0.000 0.000 0.356 125 H C -1.814 173.497 175.328 -0.028 0.000 1.178 125 H CA -0.166 55.866 56.048 -0.028 0.000 1.214 125 H CB 2.538 32.282 29.762 -0.031 0.000 1.881 125 H HN -0.117 nan 8.280 nan 0.000 0.538 126 S N 2.917 118.138 115.700 -0.798 0.000 2.570 126 S HA 0.530 5.000 4.470 -0.000 0.000 0.286 126 S C -0.404 173.707 174.600 -0.816 0.000 1.099 126 S CA -0.321 57.511 58.200 -0.614 0.000 0.913 126 S CB 1.268 64.287 63.200 -0.302 0.000 1.085 126 S HN 0.585 nan 8.310 nan 0.000 0.480 127 V N 2.031 121.712 119.914 -0.388 0.000 3.003 127 V HA 0.859 4.979 4.120 -0.000 0.000 0.305 127 V C 1.116 177.052 176.094 -0.264 0.000 1.078 127 V CA 0.493 62.652 62.300 -0.234 0.000 1.083 127 V CB -0.303 31.459 31.823 -0.103 0.000 1.039 127 V HN 1.882 nan 8.190 nan 0.000 0.481 128 G N 1.953 110.565 108.800 -0.314 0.000 2.750 128 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 128 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 128 G C -1.106 173.540 174.900 -0.423 0.000 1.367 128 G CA 0.261 45.111 45.100 -0.418 0.000 0.871 128 G HN 1.429 nan 8.290 nan 0.000 0.560 129 Y N 1.338 121.521 120.300 -0.195 0.000 2.345 129 Y HA 0.662 5.212 4.550 0.000 0.000 0.331 129 Y C 1.089 176.568 175.900 -0.701 0.000 0.959 129 Y CA -0.344 57.558 58.100 -0.329 0.000 1.204 129 Y CB 1.672 40.028 38.460 -0.173 0.000 1.135 129 Y HN 1.044 nan 8.280 nan 0.000 0.477 130 T N -2.450 111.814 114.554 -0.484 0.000 2.865 130 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 130 T C -0.103 174.486 174.700 -0.186 0.000 1.119 130 T CA -1.040 60.817 62.100 -0.406 0.000 1.007 130 T CB 1.545 70.291 68.868 -0.203 0.000 1.225 130 T HN 0.407 nan 8.240 nan 0.000 0.515 131 T N 1.384 115.897 114.554 -0.068 0.000 3.766 131 T HA 0.275 4.625 4.350 -0.000 0.000 0.327 131 T C 1.236 175.901 174.700 -0.058 0.000 1.595 131 T CA -0.646 61.429 62.100 -0.042 0.000 1.204 131 T CB -0.211 68.457 68.868 -0.333 0.000 1.245 131 T HN 0.523 nan 8.240 nan 0.000 0.875 132 L N 3.349 124.570 121.223 -0.003 0.000 2.046 132 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 132 L C 0.932 177.823 176.870 0.035 0.000 1.077 132 L CA 1.359 56.194 54.840 -0.008 0.000 0.747 132 L CB -0.199 41.857 42.059 -0.004 0.000 0.896 132 L HN 0.426 nan 8.230 nan 0.000 0.432 133 V N 1.433 121.413 119.914 0.111 0.000 2.415 133 V HA 0.454 4.574 4.120 -0.000 0.000 0.267 133 V C 1.267 177.469 176.094 0.179 0.000 1.042 133 V CA 0.601 63.002 62.300 0.169 0.000 1.000 133 V CB -0.122 31.863 31.823 0.270 0.000 1.015 133 V HN 0.685 nan 8.190 nan 0.000 0.478 134 G N 4.969 113.832 108.800 0.104 0.000 2.195 134 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.224 134 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.224 134 G C 0.745 175.646 174.900 0.001 0.000 0.990 134 G CA 0.160 45.327 45.100 0.112 0.000 0.639 134 G HN 0.593 nan 8.290 nan 0.000 0.514 135 N N 1.394 120.060 118.700 -0.057 0.000 2.521 135 N HA 0.122 4.862 4.740 -0.000 0.000 0.188 135 N C 0.729 176.171 175.510 -0.114 0.000 1.146 135 N CA 1.192 54.184 53.050 -0.097 0.000 0.893 135 N CB -0.063 38.365 38.487 -0.098 0.000 0.975 135 N HN 0.937 nan 8.380 nan 0.000 0.451 136 N N -2.699 115.904 118.700 -0.161 0.000 3.039 136 N HA 0.046 4.786 4.740 -0.000 0.000 0.257 136 N C -0.027 175.289 175.510 -0.323 0.000 1.497 136 N CA -0.666 52.280 53.050 -0.173 0.000 0.861 136 N CB 0.389 38.816 38.487 -0.100 0.000 1.479 136 N HN -0.134 nan 8.380 nan 0.000 0.547 137 H N -0.971 117.893 119.070 -0.343 0.000 2.556 137 H HA 0.144 4.700 4.556 -0.000 0.000 0.268 137 H C -0.356 174.809 175.328 -0.273 0.000 0.996 137 H CA 0.661 56.484 56.048 -0.375 0.000 1.157 137 H CB 0.581 30.242 29.762 -0.169 0.000 1.355 137 H HN 0.478 nan 8.280 nan 0.000 0.597 138 E N 0.644 120.655 120.200 -0.316 0.000 2.501 138 E HA 0.084 4.434 4.350 -0.000 0.000 0.201 138 E C 0.077 176.524 176.600 -0.255 0.000 1.016 138 E CA 0.004 56.269 56.400 -0.225 0.000 0.920 138 E CB 0.841 30.520 29.700 -0.034 0.000 1.023 138 E HN 0.340 nan 8.360 nan 0.000 0.474 139 S N -0.713 114.666 115.700 -0.536 0.000 2.579 139 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 139 S C -1.232 173.139 174.600 -0.382 0.000 1.141 139 S CA -0.961 57.125 58.200 -0.190 0.000 0.843 139 S CB 1.591 64.809 63.200 0.029 0.000 1.122 139 S HN 0.146 nan 8.310 nan 0.000 0.468 140 W N 0.594 121.877 121.300 -0.029 0.000 2.830 140 W HA 0.599 5.258 4.660 -0.000 0.000 0.335 140 W C -0.212 176.256 176.519 -0.085 0.000 1.043 140 W CA -0.923 56.173 57.345 -0.416 0.000 1.239 140 W CB 2.349 31.171 29.460 -1.064 0.000 1.378 140 W HN 1.167 nan 8.180 nan 0.000 0.456 141 G N 1.692 110.748 108.800 0.426 0.000 2.638 141 G HA2 0.498 4.458 3.960 -0.000 0.000 0.302 141 G HA3 0.498 4.458 3.960 -0.000 0.000 0.302 141 G C -2.502 172.863 174.900 0.775 0.000 1.365 141 G CA -0.534 44.943 45.100 0.629 0.000 0.987 141 G HN 0.342 nan 8.290 nan 0.000 0.495 142 W N 3.022 124.545 121.300 0.372 0.000 2.376 142 W HA 0.501 5.161 4.660 -0.000 0.000 0.312 142 W C -0.766 175.780 176.519 0.044 0.000 1.060 142 W CA -1.697 55.670 57.345 0.036 0.000 1.221 142 W CB 1.570 30.789 29.460 -0.401 0.000 1.281 142 W HN 0.400 nan 8.180 nan 0.000 0.456 143 D N 5.847 126.262 120.400 0.025 0.000 2.336 143 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 143 D C 1.106 177.086 176.300 -0.532 0.000 1.213 143 D CA 0.071 54.008 54.000 -0.105 0.000 0.870 143 D CB 0.991 41.888 40.800 0.162 0.000 1.076 143 D HN 0.595 nan 8.370 nan 0.000 0.483 144 L N 3.014 123.823 121.223 -0.690 0.000 2.376 144 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 144 L C 2.210 178.762 176.870 -0.530 0.000 1.133 144 L CA 0.772 55.098 54.840 -0.858 0.000 0.816 144 L CB 0.026 41.570 42.059 -0.858 0.000 0.933 144 L HN 0.450 nan 8.230 nan 0.000 0.449 145 G N -0.411 108.162 108.800 -0.377 0.000 2.510 145 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.212 145 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.212 145 G C 1.709 176.505 174.900 -0.173 0.000 1.151 145 G CA -0.167 44.772 45.100 -0.268 0.000 0.817 145 G HN 0.222 nan 8.290 nan 0.000 0.534 146 R N -0.032 120.386 120.500 -0.136 0.000 2.312 146 R HA 0.122 4.461 4.340 -0.000 0.000 0.205 146 R C 0.203 176.476 176.300 -0.046 0.000 0.904 146 R CA 0.027 56.088 56.100 -0.066 0.000 1.052 146 R CB 0.174 30.472 30.300 -0.003 0.000 1.014 146 R HN 0.085 nan 8.270 nan 0.000 0.503 147 N N 1.812 120.484 118.700 -0.047 0.000 2.725 147 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 147 N C -1.064 174.496 175.510 0.084 0.000 1.031 147 N CA 1.086 54.192 53.050 0.093 0.000 0.720 147 N CB -0.492 38.015 38.487 0.034 0.000 0.930 147 N HN 0.169 nan 8.380 nan 0.000 0.543 148 R N -0.125 120.398 120.500 0.038 0.000 2.795 148 R HA 0.592 4.932 4.340 -0.000 0.000 0.275 148 R C 0.204 176.361 176.300 -0.239 0.000 0.981 148 R CA -0.677 55.329 56.100 -0.156 0.000 0.917 148 R CB 1.403 31.511 30.300 -0.321 0.000 1.202 148 R HN 0.089 nan 8.270 nan 0.000 0.469 149 L N 2.332 123.350 121.223 -0.343 0.000 2.325 149 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 149 L C -0.988 175.752 176.870 -0.217 0.000 1.023 149 L CA -0.861 53.846 54.840 -0.220 0.000 0.811 149 L CB 1.021 42.835 42.059 -0.408 0.000 1.249 149 L HN 0.430 nan 8.230 nan 0.000 0.431 150 Y N 0.527 121.116 120.300 0.482 0.000 2.492 150 Y HA 0.606 5.156 4.550 -0.000 0.000 0.346 150 Y C -0.464 175.691 175.900 0.425 0.000 0.997 150 Y CA -0.937 57.382 58.100 0.364 0.000 1.025 150 Y CB 1.884 40.486 38.460 0.236 0.000 1.263 150 Y HN 0.522 nan 8.280 nan 0.000 0.454 151 H N 1.114 120.376 119.070 0.320 0.000 3.123 151 H HA 0.278 4.833 4.556 -0.000 0.000 0.346 151 H C -0.797 174.537 175.328 0.010 0.000 1.138 151 H CA -0.995 55.052 56.048 -0.002 0.000 1.273 151 H CB 1.449 31.148 29.762 -0.104 0.000 1.926 151 H HN 0.579 nan 8.280 nan 0.000 0.524 152 D N 2.862 122.832 120.400 -0.717 0.000 2.702 152 D HA -0.140 4.500 4.640 -0.000 0.000 0.233 152 D C 1.231 177.448 176.300 -0.138 0.000 1.164 152 D CA 1.427 55.179 54.000 -0.413 0.000 0.638 152 D CB -0.860 39.682 40.800 -0.430 0.000 1.041 152 D HN 0.866 nan 8.370 nan 0.000 0.422 153 G N -0.107 108.658 108.800 -0.059 0.000 2.679 153 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 153 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 153 G C 1.363 176.267 174.900 0.008 0.000 1.137 153 G CA 0.435 45.562 45.100 0.044 0.000 0.787 153 G HN 0.392 nan 8.290 nan 0.000 0.534 154 K N 0.033 120.413 120.400 -0.034 0.000 2.404 154 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 154 K C 0.953 177.541 176.600 -0.021 0.000 1.023 154 K CA 0.077 56.347 56.287 -0.029 0.000 1.094 154 K CB 0.325 32.798 32.500 -0.046 0.000 0.841 154 K HN 0.113 nan 8.250 nan 0.000 0.523 155 N N -0.358 118.330 118.700 -0.019 0.000 2.360 155 N HA 0.021 4.761 4.740 -0.000 0.000 0.211 155 N C -0.149 175.371 175.510 0.016 0.000 1.147 155 N CA 0.351 53.394 53.050 -0.012 0.000 0.866 155 N CB 0.665 39.131 38.487 -0.035 0.000 1.206 155 N HN -0.017 nan 8.380 nan 0.000 0.478 156 Q N 0.434 120.256 119.800 0.037 0.000 2.416 156 Q HA 0.580 4.920 4.340 -0.000 0.000 0.279 156 Q C -2.540 173.520 176.000 0.099 0.000 1.101 156 Q CA -1.634 54.212 55.803 0.072 0.000 0.830 156 Q CB 1.397 30.194 28.738 0.099 0.000 1.402 156 Q HN 0.063 nan 8.270 nan 0.000 0.445 157 P HA 0.241 nan 4.420 nan 0.000 0.301 157 P C -0.575 176.792 177.300 0.112 0.000 1.337 157 P CA -0.508 62.655 63.100 0.104 0.000 0.889 157 P CB 1.311 33.052 31.700 0.069 0.000 1.050 158 S N 2.431 118.209 115.700 0.131 0.000 2.572 158 S HA 0.173 4.643 4.470 -0.000 0.000 0.267 158 S C 0.063 174.654 174.600 -0.016 0.000 1.361 158 S CA -0.177 58.043 58.200 0.034 0.000 1.009 158 S CB 0.615 63.774 63.200 -0.068 0.000 0.888 158 S HN 0.616 nan 8.310 nan 0.000 0.553 159 K N 0.114 120.467 120.400 -0.079 0.000 2.427 159 K HA 0.347 4.667 4.320 -0.000 0.000 0.252 159 K C -0.964 175.574 176.600 -0.103 0.000 0.931 159 K CA -0.505 55.738 56.287 -0.074 0.000 0.793 159 K CB 1.764 34.217 32.500 -0.078 0.000 1.211 159 K HN 0.741 nan 8.250 nan 0.000 0.426 160 T N 2.863 117.363 114.554 -0.090 0.000 2.930 160 T HA 0.119 4.469 4.350 -0.000 0.000 0.306 160 T C -1.117 173.516 174.700 -0.112 0.000 1.045 160 T CA 0.405 62.440 62.100 -0.109 0.000 1.134 160 T CB 0.052 68.843 68.868 -0.129 0.000 0.961 160 T HN 0.454 nan 8.240 nan 0.000 0.545 161 Y N 4.409 124.523 120.300 -0.310 0.000 2.482 161 Y HA 0.389 4.939 4.550 0.000 0.000 0.334 161 Y C -2.631 172.946 175.900 -0.539 0.000 1.091 161 Y CA -2.422 55.405 58.100 -0.455 0.000 1.027 161 Y CB 1.927 40.063 38.460 -0.539 0.000 1.306 161 Y HN 0.410 nan 8.280 nan 0.000 0.446 162 P HA 0.099 nan 4.420 nan 0.000 0.270 162 P C -0.039 176.630 177.300 -1.053 0.000 1.223 162 P CA 0.552 62.639 63.100 -1.688 0.000 0.785 162 P CB 1.197 31.796 31.700 -1.834 0.000 0.923 163 A N 2.458 124.927 122.820 -0.586 0.000 2.024 163 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 163 A C 1.775 179.233 177.584 -0.211 0.000 1.164 163 A CA 1.579 53.469 52.037 -0.245 0.000 0.643 163 A CB -1.680 17.310 19.000 -0.017 0.000 0.806 163 A HN 0.688 nan 8.150 nan 0.000 0.451 164 F N -0.896 118.933 119.950 -0.201 0.000 2.748 164 F HA 0.371 4.898 4.527 -0.000 0.000 0.299 164 F C 0.330 175.998 175.800 -0.221 0.000 1.154 164 F CA -0.517 57.361 58.000 -0.205 0.000 1.446 164 F CB -0.585 38.182 39.000 -0.389 0.000 1.112 164 F HN -0.075 nan 8.300 nan 0.000 0.584 165 L N 1.965 122.892 121.223 -0.493 0.000 2.416 165 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 165 L C 0.921 177.714 176.870 -0.128 0.000 1.161 165 L CA 0.251 54.916 54.840 -0.291 0.000 0.845 165 L CB 0.176 41.959 42.059 -0.459 0.000 1.119 165 L HN 0.384 nan 8.230 nan 0.000 0.464 166 E N 5.556 125.726 120.200 -0.050 0.000 2.390 166 E HA 0.312 4.662 4.350 -0.000 0.000 0.261 166 E C -2.330 174.241 176.600 -0.048 0.000 1.076 166 E CA -1.744 54.635 56.400 -0.035 0.000 0.905 166 E CB -0.503 29.192 29.700 -0.009 0.000 0.984 166 E HN 0.460 nan 8.360 nan 0.000 0.427 167 P HA 0.313 nan 4.420 nan 0.000 0.271 167 P C 0.657 177.942 177.300 -0.025 0.000 1.218 167 P CA 1.344 64.421 63.100 -0.038 0.000 0.780 167 P CB 0.657 32.340 31.700 -0.028 0.000 0.901 168 D N -1.295 119.090 120.400 -0.024 0.000 2.705 168 D HA -0.245 4.395 4.640 -0.000 0.000 0.187 168 D C 0.373 176.668 176.300 -0.008 0.000 1.015 168 D CA 1.630 55.621 54.000 -0.015 0.000 1.030 168 D CB -2.125 38.668 40.800 -0.011 0.000 1.100 168 D HN 0.723 nan 8.370 nan 0.000 0.439 169 E N 0.538 120.734 120.200 -0.007 0.000 2.413 169 E HA 0.353 4.703 4.350 -0.000 0.000 0.263 169 E C -0.037 176.587 176.600 0.039 0.000 1.015 169 E CA 0.442 56.851 56.400 0.014 0.000 0.916 169 E CB 0.526 30.236 29.700 0.016 0.000 0.947 169 E HN 0.501 nan 8.360 nan 0.000 0.440 170 T N 5.123 119.704 114.554 0.046 0.000 2.769 170 T HA 0.200 4.550 4.350 -0.000 0.000 0.293 170 T C -0.658 174.120 174.700 0.130 0.000 0.931 170 T CA 0.189 62.319 62.100 0.050 0.000 1.139 170 T CB -0.235 68.640 68.868 0.013 0.000 0.881 170 T HN 0.346 nan 8.240 nan 0.000 0.532 171 F N 5.439 125.353 119.950 -0.060 0.000 2.831 171 F HA 0.453 4.980 4.527 0.000 0.000 0.346 171 F C -1.561 174.188 175.800 -0.084 0.000 1.224 171 F CA -1.167 56.797 58.000 -0.060 0.000 1.048 171 F CB 0.833 39.785 39.000 -0.081 0.000 1.339 171 F HN 0.300 nan 8.300 nan 0.000 0.514 172 I N 7.164 127.467 120.570 -0.445 0.000 2.355 172 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 172 I C -0.225 175.597 176.117 -0.491 0.000 0.999 172 I CA -0.912 60.175 61.300 -0.355 0.000 1.163 172 I CB 1.297 39.154 38.000 -0.239 0.000 1.316 172 I HN 0.197 nan 8.210 nan 0.000 0.454 173 V N 9.229 128.891 119.914 -0.421 0.000 2.529 173 V HA 0.094 4.214 4.120 -0.000 0.000 0.292 173 V C -1.384 174.577 176.094 -0.222 0.000 1.028 173 V CA -0.757 61.330 62.300 -0.356 0.000 1.074 173 V CB 0.106 31.651 31.823 -0.464 0.000 0.958 173 V HN 0.637 nan 8.190 nan 0.000 0.481 174 P HA 0.165 nan 4.420 nan 0.000 0.275 174 P C 0.325 177.673 177.300 0.081 0.000 1.270 174 P CA -0.340 62.743 63.100 -0.029 0.000 0.791 174 P CB 0.860 32.562 31.700 0.005 0.000 1.089 175 D N -1.219 119.227 120.400 0.076 0.000 2.149 175 D HA -0.057 4.583 4.640 -0.000 0.000 0.198 175 D C 0.537 176.959 176.300 0.203 0.000 0.990 175 D CA 1.561 55.634 54.000 0.121 0.000 0.839 175 D CB -0.227 40.619 40.800 0.076 0.000 0.948 175 D HN 0.209 nan 8.370 nan 0.000 0.460 176 S N -0.958 114.854 115.700 0.187 0.000 2.537 176 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 176 S C -0.420 174.361 174.600 0.301 0.000 1.092 176 S CA -0.829 57.454 58.200 0.138 0.000 1.048 176 S CB 1.362 64.611 63.200 0.081 0.000 1.053 176 S HN 0.201 nan 8.310 nan 0.000 0.501 177 F N -0.326 119.733 119.950 0.181 0.000 2.807 177 F HA 0.671 5.197 4.527 -0.000 0.000 0.316 177 F C -2.205 173.732 175.800 0.228 0.000 1.162 177 F CA -1.448 56.683 58.000 0.218 0.000 0.910 177 F CB 0.653 39.828 39.000 0.292 0.000 1.314 177 F HN 0.329 nan 8.300 nan 0.000 0.454 178 L N 2.142 123.615 121.223 0.417 0.000 2.334 178 L HA 0.873 5.213 4.340 -0.000 0.000 0.273 178 L C -0.954 176.072 176.870 0.260 0.000 1.013 178 L CA -1.485 53.468 54.840 0.189 0.000 0.816 178 L CB 1.928 44.035 42.059 0.081 0.000 1.278 178 L HN 0.563 nan 8.230 nan 0.000 0.431 179 V N 1.240 121.050 119.914 -0.173 0.000 2.540 179 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 179 V C -0.140 175.444 176.094 -0.851 0.000 1.035 179 V CA -0.535 61.451 62.300 -0.523 0.000 0.873 179 V CB 1.615 32.965 31.823 -0.788 0.000 0.992 179 V HN 0.847 nan 8.190 nan 0.000 0.428 180 A N 5.114 127.531 122.820 -0.672 0.000 2.340 180 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 180 A C -1.163 176.169 177.584 -0.419 0.000 1.195 180 A CA -0.445 51.298 52.037 -0.490 0.000 0.769 180 A CB 0.999 19.854 19.000 -0.242 0.000 1.163 180 A HN 0.825 nan 8.150 nan 0.000 0.472 181 L N 2.560 123.571 121.223 -0.354 0.000 2.265 181 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 181 L C -0.780 176.043 176.870 -0.079 0.000 1.033 181 L CA -0.043 54.701 54.840 -0.159 0.000 0.814 181 L CB 1.302 43.376 42.059 0.025 0.000 1.203 181 L HN 0.598 nan 8.230 nan 0.000 0.423 182 D N 5.460 125.811 120.400 -0.081 0.000 2.473 182 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 182 D C 0.677 176.959 176.300 -0.030 0.000 1.089 182 D CA -0.332 53.636 54.000 -0.053 0.000 0.883 182 D CB 0.978 41.738 40.800 -0.067 0.000 1.029 182 D HN 0.502 nan 8.370 nan 0.000 0.517 183 M N 1.749 121.360 119.600 0.019 0.000 2.562 183 M HA -0.026 4.454 4.480 -0.000 0.000 0.257 183 M C 0.707 177.011 176.300 0.005 0.000 1.099 183 M CA 0.524 55.835 55.300 0.019 0.000 1.099 183 M CB -0.157 32.490 32.600 0.078 0.000 1.427 183 M HN 0.316 nan 8.290 nan 0.000 0.489 184 D N 0.678 121.078 120.400 -0.001 0.000 2.120 184 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 184 D C 1.290 177.580 176.300 -0.017 0.000 0.972 184 D CA 1.099 55.095 54.000 -0.007 0.000 0.837 184 D CB -0.042 40.750 40.800 -0.013 0.000 0.989 184 D HN 0.264 nan 8.370 nan 0.000 0.469 185 D N -0.262 120.123 120.400 -0.026 0.000 2.277 185 D HA 0.084 4.723 4.640 -0.000 0.000 0.208 185 D C 1.200 177.481 176.300 -0.032 0.000 0.962 185 D CA 0.893 54.876 54.000 -0.028 0.000 0.865 185 D CB 0.151 40.932 40.800 -0.032 0.000 0.939 185 D HN 0.262 nan 8.370 nan 0.000 0.510 186 G N 1.408 110.182 108.800 -0.044 0.000 2.256 186 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.272 186 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.272 186 G C 0.277 175.125 174.900 -0.087 0.000 1.076 186 G CA 0.624 45.681 45.100 -0.071 0.000 0.882 186 G HN 0.453 nan 8.290 nan 0.000 0.497 187 T N -2.722 111.782 114.554 -0.083 0.000 2.907 187 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 187 T C -0.630 174.005 174.700 -0.109 0.000 1.043 187 T CA -1.065 60.990 62.100 -0.074 0.000 1.003 187 T CB 2.796 71.641 68.868 -0.039 0.000 1.084 187 T HN 1.111 nan 8.240 nan 0.000 0.483 188 L N 1.763 122.929 121.223 -0.096 0.000 2.341 188 L HA 0.819 5.159 4.340 -0.000 0.000 0.278 188 L C -0.680 176.035 176.870 -0.258 0.000 1.005 188 L CA 0.050 54.784 54.840 -0.177 0.000 0.818 188 L CB 1.802 43.825 42.059 -0.059 0.000 1.259 188 L HN 0.994 nan 8.230 nan 0.000 0.418 189 S N 3.237 118.680 115.700 -0.429 0.000 2.661 189 S HA 0.790 5.260 4.470 -0.000 0.000 0.285 189 S C -1.358 172.855 174.600 -0.645 0.000 1.138 189 S CA -0.398 57.571 58.200 -0.384 0.000 0.855 189 S CB 1.558 64.722 63.200 -0.060 0.000 1.136 189 S HN 0.347 nan 8.310 nan 0.000 0.484 190 F N 0.538 120.441 119.950 -0.079 0.000 2.588 190 F HA 0.710 5.237 4.527 -0.000 0.000 0.314 190 F C -0.747 175.082 175.800 0.049 0.000 1.069 190 F CA -0.766 57.248 58.000 0.022 0.000 0.931 190 F CB 1.285 40.254 39.000 -0.051 0.000 1.260 190 F HN 0.281 nan 8.300 nan 0.000 0.465 191 I N 2.298 123.085 120.570 0.361 0.000 2.499 191 I HA 0.544 4.714 4.170 -0.000 0.000 0.288 191 I C -1.230 175.094 176.117 0.345 0.000 1.048 191 I CA -0.646 60.831 61.300 0.294 0.000 1.062 191 I CB 2.100 40.246 38.000 0.243 0.000 1.238 191 I HN 0.189 nan 8.210 nan 0.000 0.426 192 V N 4.554 124.642 119.914 0.290 0.000 2.444 192 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 192 V C -0.054 176.151 176.094 0.184 0.000 1.022 192 V CA -0.553 61.913 62.300 0.276 0.000 0.850 192 V CB 1.486 33.472 31.823 0.273 0.000 0.992 192 V HN 0.899 nan 8.190 nan 0.000 0.426 193 D N 4.319 124.814 120.400 0.157 0.000 2.686 193 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 193 D C 1.272 177.626 176.300 0.090 0.000 1.160 193 D CA 2.052 56.113 54.000 0.102 0.000 0.645 193 D CB -1.039 39.803 40.800 0.069 0.000 1.039 193 D HN 1.524 nan 8.370 nan 0.000 0.423 194 G N -0.531 108.332 108.800 0.106 0.000 2.179 194 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 194 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 194 G C 0.113 175.078 174.900 0.108 0.000 0.977 194 G CA 0.686 45.839 45.100 0.090 0.000 0.641 194 G HN 0.764 nan 8.290 nan 0.000 0.533 195 Q N -0.039 119.840 119.800 0.132 0.000 2.314 195 Q HA 0.605 4.945 4.340 -0.000 0.000 0.259 195 Q C -0.255 175.876 176.000 0.218 0.000 0.951 195 Q CA -1.230 54.659 55.803 0.143 0.000 0.909 195 Q CB 0.390 29.190 28.738 0.102 0.000 1.236 195 Q HN 0.375 nan 8.270 nan 0.000 0.444 196 Y N 4.522 124.884 120.300 0.103 0.000 2.526 196 Y HA 0.018 4.568 4.550 -0.000 0.000 0.330 196 Y C 0.378 176.398 175.900 0.201 0.000 1.156 196 Y CA 0.523 58.701 58.100 0.131 0.000 1.419 196 Y CB 0.709 39.228 38.460 0.097 0.000 1.250 196 Y HN 0.731 nan 8.280 nan 0.000 0.540 197 M N 5.172 124.620 119.600 -0.253 0.000 2.371 197 M HA 0.245 4.725 4.480 -0.000 0.000 0.246 197 M C 0.796 176.899 176.300 -0.328 0.000 1.103 197 M CA 0.817 55.985 55.300 -0.221 0.000 1.010 197 M CB -0.964 31.473 32.600 -0.271 0.000 1.457 197 M HN 0.927 nan 8.290 nan 0.000 0.486 198 G N 0.668 108.987 108.800 -0.801 0.000 2.757 198 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.638 198 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.638 198 G C -0.762 173.959 174.900 -0.298 0.000 1.344 198 G CA -1.021 43.772 45.100 -0.510 0.000 0.855 198 G HN 0.097 nan 8.290 nan 0.000 0.537 199 V N 1.351 121.219 119.914 -0.077 0.000 2.508 199 V HA 0.485 4.604 4.120 -0.000 0.000 0.281 199 V C 1.579 177.634 176.094 -0.066 0.000 1.041 199 V CA 1.141 63.420 62.300 -0.036 0.000 1.016 199 V CB 0.683 32.503 31.823 -0.006 0.000 0.984 199 V HN 1.819 nan 8.190 nan 0.000 0.478 200 A N 4.965 127.636 122.820 -0.250 0.000 1.901 200 A HA 0.393 4.713 4.320 -0.000 0.000 0.210 200 A C 0.434 177.620 177.584 -0.663 0.000 1.208 200 A CA 0.817 52.441 52.037 -0.689 0.000 0.644 200 A CB 0.124 18.506 19.000 -1.031 0.000 0.863 200 A HN 0.591 nan 8.150 nan 0.000 0.454 201 F N -1.155 118.717 119.950 -0.130 0.000 2.576 201 F HA 0.660 5.187 4.527 -0.000 0.000 0.313 201 F C 0.388 176.126 175.800 -0.103 0.000 1.078 201 F CA -0.743 57.217 58.000 -0.066 0.000 0.921 201 F CB 1.906 40.878 39.000 -0.047 0.000 1.232 201 F HN -0.020 nan 8.300 nan 0.000 0.459 202 R N -0.413 120.167 120.500 0.133 0.000 2.960 202 R HA 0.729 5.069 4.340 -0.000 0.000 0.249 202 R C 0.079 176.398 176.300 0.032 0.000 1.192 202 R CA -0.757 55.368 56.100 0.041 0.000 1.035 202 R CB 1.612 31.935 30.300 0.039 0.000 1.234 202 R HN 0.881 nan 8.270 nan 0.000 0.493 203 G N 0.398 109.201 108.800 0.006 0.000 2.142 203 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.225 203 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.225 203 G C 0.246 175.128 174.900 -0.030 0.000 1.015 203 G CA -0.009 45.108 45.100 0.028 0.000 0.716 203 G HN 0.396 nan 8.290 nan 0.000 0.508 204 L N -0.765 120.385 121.223 -0.122 0.000 2.607 204 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 204 L C 1.577 178.370 176.870 -0.128 0.000 1.123 204 L CA -0.139 54.561 54.840 -0.233 0.000 0.890 204 L CB 0.005 41.834 42.059 -0.383 0.000 1.103 204 L HN 0.132 nan 8.230 nan 0.000 0.468 205 K N 0.874 121.237 120.400 -0.061 0.000 2.485 205 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 205 K C 1.170 177.764 176.600 -0.012 0.000 0.990 205 K CA 0.915 57.185 56.287 -0.028 0.000 0.994 205 K CB 0.326 32.821 32.500 -0.008 0.000 0.906 205 K HN 0.237 nan 8.250 nan 0.000 0.488 206 G N 1.875 110.673 108.800 -0.005 0.000 2.175 206 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 206 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 206 G C -0.128 174.780 174.900 0.012 0.000 0.982 206 G CA 0.080 45.187 45.100 0.011 0.000 0.641 206 G HN 0.526 nan 8.290 nan 0.000 0.527 207 K N -0.157 120.238 120.400 -0.008 0.000 2.177 207 K HA 0.631 4.951 4.320 -0.000 0.000 0.238 207 K C -0.136 176.454 176.600 -0.017 0.000 1.015 207 K CA -0.754 55.532 56.287 -0.002 0.000 0.922 207 K CB 1.320 33.802 32.500 -0.030 0.000 1.127 207 K HN 0.055 nan 8.250 nan 0.000 0.469 208 K N 2.265 122.661 120.400 -0.006 0.000 2.521 208 K HA 0.296 4.616 4.320 -0.000 0.000 0.248 208 K C -1.388 175.169 176.600 -0.072 0.000 0.978 208 K CA -0.286 55.958 56.287 -0.072 0.000 0.947 208 K CB 0.373 32.836 32.500 -0.062 0.000 1.165 208 K HN 0.465 nan 8.250 nan 0.000 0.445 209 L N 4.947 126.094 121.223 -0.127 0.000 2.341 209 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 209 L C -0.933 175.878 176.870 -0.098 0.000 1.005 209 L CA -1.138 53.699 54.840 -0.006 0.000 0.818 209 L CB 1.104 43.161 42.059 -0.005 0.000 1.259 209 L HN 0.531 nan 8.230 nan 0.000 0.418 210 Y N 2.583 122.922 120.300 0.065 0.000 2.420 210 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 210 Y C -2.044 173.915 175.900 0.098 0.000 1.094 210 Y CA -2.525 55.572 58.100 -0.005 0.000 1.126 210 Y CB 1.212 39.661 38.460 -0.018 0.000 1.217 210 Y HN 0.390 nan 8.280 nan 0.000 0.462 211 P HA 0.106 nan 4.420 nan 0.000 0.268 211 P C -0.989 176.536 177.300 0.374 0.000 1.205 211 P CA 0.129 63.284 63.100 0.092 0.000 0.771 211 P CB 1.143 32.426 31.700 -0.695 0.000 0.858 212 V N 3.562 123.798 119.914 0.537 0.000 3.178 212 V HA 0.673 4.792 4.120 -0.000 0.000 0.302 212 V C -1.134 175.288 176.094 0.547 0.000 1.262 212 V CA -0.789 61.808 62.300 0.496 0.000 1.030 212 V CB 2.609 34.636 31.823 0.340 0.000 1.074 212 V HN 0.459 nan 8.190 nan 0.000 0.438 213 V N 1.702 121.831 119.914 0.359 0.000 3.049 213 V HA 0.984 5.104 4.120 -0.000 0.000 0.309 213 V C -0.626 175.596 176.094 0.213 0.000 1.148 213 V CA -0.214 62.309 62.300 0.372 0.000 0.990 213 V CB 1.961 33.990 31.823 0.344 0.000 1.039 213 V HN 1.329 nan 8.190 nan 0.000 0.430 214 S N 1.613 117.497 115.700 0.307 0.000 2.519 214 S HA 0.967 5.437 4.470 -0.000 0.000 0.309 214 S C -0.308 174.509 174.600 0.361 0.000 1.100 214 S CA -0.059 58.280 58.200 0.232 0.000 1.059 214 S CB 1.382 64.695 63.200 0.188 0.000 1.008 214 S HN 2.192 nan 8.310 nan 0.000 0.478 215 A N 1.703 124.692 122.820 0.282 0.000 2.423 215 A HA 0.843 5.163 4.320 -0.000 0.000 0.304 215 A C 0.452 178.211 177.584 0.291 0.000 1.104 215 A CA -0.501 51.761 52.037 0.375 0.000 0.757 215 A CB 1.491 20.638 19.000 0.245 0.000 1.313 215 A HN 1.836 nan 8.150 nan 0.000 0.423 216 V N -3.139 116.968 119.914 0.322 0.000 3.398 216 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 216 V C 0.140 176.360 176.094 0.210 0.000 1.496 216 V CA -0.330 62.117 62.300 0.245 0.000 1.044 216 V CB -0.510 31.402 31.823 0.149 0.000 0.880 216 V HN 0.801 nan 8.190 nan 0.000 0.443 217 W N 2.391 123.730 121.300 0.066 0.000 2.338 217 W HA 0.676 5.336 4.660 -0.000 0.000 0.307 217 W C 0.530 177.033 176.519 -0.026 0.000 1.167 217 W CA -0.082 57.273 57.345 0.017 0.000 1.208 217 W CB 1.792 31.297 29.460 0.075 0.000 1.228 217 W HN 0.346 nan 8.180 nan 0.000 0.499 218 G N 5.414 113.885 108.800 -0.548 0.000 2.298 218 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.263 218 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.263 218 G C 0.186 174.816 174.900 -0.450 0.000 1.229 218 G CA 0.415 45.190 45.100 -0.542 0.000 0.976 218 G HN 0.861 nan 8.290 nan 0.000 0.459 219 H N -1.131 117.824 119.070 -0.193 0.000 3.109 219 H HA -0.213 4.343 4.556 -0.000 0.000 0.245 219 H C 1.442 176.553 175.328 -0.362 0.000 1.187 219 H CA 0.712 56.542 56.048 -0.364 0.000 1.136 219 H CB -2.380 27.340 29.762 -0.069 0.000 1.243 219 H HN 1.027 nan 8.280 nan 0.000 0.328 220 C N 0.753 120.036 119.300 -0.028 0.000 2.689 220 C HA 0.563 5.022 4.460 -0.000 0.000 0.409 220 C C 0.802 175.547 174.990 -0.409 0.000 1.293 220 C CA -0.402 58.608 59.018 -0.014 0.000 2.136 220 C CB 0.845 28.666 27.740 0.135 0.000 2.719 220 C HN 0.450 nan 8.230 nan 0.000 0.644 221 E N 1.395 121.358 120.200 -0.393 0.000 2.241 221 E HA 0.599 4.949 4.350 -0.000 0.000 0.263 221 E C -1.371 174.881 176.600 -0.580 0.000 0.882 221 E CA -0.394 55.703 56.400 -0.506 0.000 0.769 221 E CB 1.788 31.358 29.700 -0.217 0.000 1.185 221 E HN 0.635 nan 8.360 nan 0.000 0.415 222 I N 2.465 122.491 120.570 -0.907 0.000 2.436 222 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 222 I C -0.158 175.886 176.117 -0.120 0.000 1.010 222 I CA -0.425 60.477 61.300 -0.662 0.000 1.098 222 I CB 1.642 39.016 38.000 -1.044 0.000 1.266 222 I HN 0.260 nan 8.210 nan 0.000 0.434 223 R N 6.458 127.010 120.500 0.087 0.000 2.407 223 R HA 0.769 5.109 4.340 -0.000 0.000 0.303 223 R C -1.023 175.415 176.300 0.231 0.000 0.981 223 R CA -0.674 55.548 56.100 0.204 0.000 0.905 223 R CB 1.218 31.578 30.300 0.101 0.000 1.099 223 R HN 0.743 nan 8.270 nan 0.000 0.459 224 M N 4.428 124.076 119.600 0.080 0.000 2.190 224 M HA 0.377 4.857 4.480 -0.000 0.000 0.312 224 M C -1.327 174.899 176.300 -0.123 0.000 0.990 224 M CA -0.541 54.663 55.300 -0.160 0.000 0.927 224 M CB 1.313 33.383 32.600 -0.882 0.000 1.571 224 M HN 0.541 nan 8.290 nan 0.000 0.427 225 R N 4.195 124.710 120.500 0.025 0.000 2.358 225 R HA 0.244 4.584 4.340 -0.000 0.000 0.309 225 R C -1.858 174.532 176.300 0.151 0.000 1.026 225 R CA -0.534 55.608 56.100 0.069 0.000 0.909 225 R CB 0.976 31.322 30.300 0.076 0.000 1.153 225 R HN 0.839 nan 8.270 nan 0.000 0.515 226 Y N 4.889 125.203 120.300 0.023 0.000 2.721 226 Y HA -0.082 4.468 4.550 -0.000 0.000 0.329 226 Y C 0.495 176.408 175.900 0.021 0.000 1.211 226 Y CA 0.691 58.824 58.100 0.055 0.000 1.512 226 Y CB 0.675 39.097 38.460 -0.064 0.000 1.249 226 Y HN 0.658 nan 8.280 nan 0.000 0.549 227 L N 3.927 124.958 121.223 -0.321 0.000 2.189 227 L HA 0.152 4.492 4.340 -0.000 0.000 0.199 227 L C 0.451 177.108 176.870 -0.355 0.000 1.074 227 L CA 0.434 55.125 54.840 -0.249 0.000 0.783 227 L CB -0.046 41.899 42.059 -0.189 0.000 0.955 227 L HN 0.587 nan 8.230 nan 0.000 0.460 228 N N -1.709 116.572 118.700 -0.698 0.000 3.322 228 N HA 0.328 5.068 4.740 -0.000 0.000 0.233 228 N C -1.391 173.826 175.510 -0.489 0.000 1.399 228 N CA 0.032 52.827 53.050 -0.424 0.000 0.894 228 N CB 2.013 40.379 38.487 -0.202 0.000 1.440 228 N HN 0.061 nan 8.380 nan 0.000 0.503 229 G N 0.310 109.025 108.800 -0.142 0.000 2.533 229 G HA2 0.752 4.712 3.960 -0.000 0.000 0.304 229 G HA3 0.752 4.712 3.960 -0.000 0.000 0.304 229 G C -1.337 173.433 174.900 -0.217 0.000 1.263 229 G CA -0.356 44.593 45.100 -0.252 0.000 0.964 229 G HN 0.358 nan 8.290 nan 0.000 0.479 230 L N 1.394 122.436 121.223 -0.302 0.000 2.385 230 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 230 L C -0.631 176.148 176.870 -0.152 0.000 0.990 230 L CA -1.020 53.715 54.840 -0.174 0.000 0.821 230 L CB 2.126 44.091 42.059 -0.155 0.000 1.279 230 L HN 0.443 nan 8.230 nan 0.000 0.412 231 D N 3.859 124.218 120.400 -0.068 0.000 2.362 231 D HA 0.142 4.782 4.640 -0.000 0.000 0.238 231 D C -2.083 174.197 176.300 -0.034 0.000 1.212 231 D CA -0.654 53.331 54.000 -0.026 0.000 0.902 231 D CB 0.578 41.377 40.800 -0.001 0.000 1.180 231 D HN 0.218 nan 8.370 nan 0.000 0.445 232 P HA 0.328 nan 4.420 nan 0.000 0.270 232 P C 0.066 177.354 177.300 -0.020 0.000 1.223 232 P CA 0.661 63.751 63.100 -0.016 0.000 0.785 232 P CB 0.167 31.867 31.700 -0.000 0.000 0.923 233 E N 0.000 120.185 120.200 -0.024 0.000 2.725 233 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 233 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 233 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440