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 3bwq_1_C DATA FIRST_RESID 31 DATA SEQUENCE GIEVLGVKTG VDSFTEVECF LNPQMGNPDE HQKGLSKSLA AEKQFTDDSP DATA SEQUENCE DKEQLPCYSV ARIPLPNINE DLTCGNILMW EAVTVKTEVI GVTAMLNLHS DATA SEQUENCE GTQKTHENGA GKPIQGSNFH FFAVGGEPLE LQGVLANYRT KYPAQTVTPK DATA SEQUENCE NATVDSQQMN TDHKAVLDKD NAYPVECWVP DPSKNENTRY FGTYTGGENV DATA SEQUENCE PPVLHITNTA TTVLLDEQGV GPLCKADSLY VSAVDICGLF TNTSGTQQWK DATA SEQUENCE GLPRYFKITL RKRSVKN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 31 G C 0.000 174.894 174.900 -0.009 0.000 0.946 31 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 32 I N 1.813 122.378 120.570 -0.009 0.000 2.436 32 I HA 0.406 4.578 4.170 0.002 0.000 0.289 32 I C -0.675 175.435 176.117 -0.011 0.000 1.010 32 I CA -0.588 60.706 61.300 -0.010 0.000 1.098 32 I CB 2.428 40.423 38.000 -0.009 0.000 1.266 32 I HN 0.226 nan 8.210 nan 0.000 0.434 33 E N 5.472 125.664 120.200 -0.013 0.000 2.180 33 E HA 0.247 4.599 4.350 0.002 0.000 0.283 33 E C -1.145 175.445 176.600 -0.017 0.000 1.061 33 E CA -0.371 56.020 56.400 -0.014 0.000 0.861 33 E CB 1.617 31.309 29.700 -0.014 0.000 1.056 33 E HN 0.418 nan 8.360 nan 0.000 0.407 34 V N 6.416 126.320 119.914 -0.016 0.000 2.465 34 V HA 0.211 4.332 4.120 0.002 0.000 0.279 34 V C -0.326 175.756 176.094 -0.021 0.000 1.045 34 V CA -0.277 62.012 62.300 -0.019 0.000 0.938 34 V CB 0.936 32.750 31.823 -0.014 0.000 0.986 34 V HN 0.663 nan 8.190 nan 0.000 0.467 35 L N 5.363 126.569 121.223 -0.028 0.000 2.798 35 L HA 0.769 5.111 4.340 0.002 0.000 0.230 35 L C 1.068 177.919 176.870 -0.032 0.000 1.868 35 L CA 0.481 55.303 54.840 -0.029 0.000 2.126 35 L CB 0.226 42.265 42.059 -0.034 0.000 2.569 35 L HN 0.673 nan 8.230 nan 0.000 0.592 36 G N -0.602 108.177 108.800 -0.036 0.000 2.444 36 G HA2 0.447 4.408 3.960 0.002 0.000 0.268 36 G HA3 0.447 4.408 3.960 0.002 0.000 0.268 36 G C -0.957 173.912 174.900 -0.052 0.000 1.203 36 G CA -0.184 44.894 45.100 -0.037 0.000 0.835 36 G HN 0.397 nan 8.290 nan 0.000 0.543 37 V N 1.695 121.580 119.914 -0.049 0.000 2.498 37 V HA 0.467 4.588 4.120 0.002 0.000 0.279 37 V C 0.426 176.473 176.094 -0.079 0.000 1.048 37 V CA -0.933 61.324 62.300 -0.072 0.000 0.967 37 V CB 0.955 32.741 31.823 -0.061 0.000 0.988 37 V HN 0.693 nan 8.190 nan 0.000 0.473 38 K N 4.674 125.004 120.400 -0.116 0.000 2.339 38 K HA 0.406 4.727 4.320 0.002 0.000 0.286 38 K C 0.179 176.722 176.600 -0.095 0.000 1.050 38 K CA 0.112 56.337 56.287 -0.105 0.000 0.956 38 K CB 0.525 32.943 32.500 -0.137 0.000 0.990 38 K HN 1.027 nan 8.250 nan 0.000 0.475 39 T N 0.596 115.132 114.554 -0.028 0.000 2.940 39 T HA 0.803 5.155 4.350 0.002 0.000 0.288 39 T C 0.598 175.347 174.700 0.081 0.000 1.045 39 T CA -0.191 61.933 62.100 0.039 0.000 1.018 39 T CB 1.696 70.598 68.868 0.056 0.000 1.151 39 T HN 0.814 nan 8.240 nan 0.000 0.529 40 G N 0.023 108.917 108.800 0.158 0.000 2.488 40 G HA2 -0.105 3.857 3.960 0.002 0.000 0.237 40 G HA3 -0.105 3.857 3.960 0.002 0.000 0.237 40 G C -0.380 174.621 174.900 0.169 0.000 1.209 40 G CA -0.383 44.798 45.100 0.134 0.000 0.929 40 G HN 1.300 nan 8.290 nan 0.000 0.578 41 V N 1.552 121.532 119.914 0.111 0.000 2.953 41 V HA 0.474 4.595 4.120 0.002 0.000 0.304 41 V C 1.244 177.407 176.094 0.115 0.000 1.073 41 V CA 1.651 64.018 62.300 0.111 0.000 1.064 41 V CB 1.338 33.203 31.823 0.070 0.000 1.047 41 V HN 1.585 nan 8.190 nan 0.000 0.478 42 D N 1.549 122.027 120.400 0.130 0.000 2.701 42 D HA -0.204 4.437 4.640 0.002 0.000 0.235 42 D C 1.027 177.400 176.300 0.122 0.000 1.155 42 D CA 1.310 55.386 54.000 0.127 0.000 0.649 42 D CB -0.901 39.947 40.800 0.080 0.000 1.050 42 D HN 0.709 nan 8.370 nan 0.000 0.425 43 S N -1.637 114.168 115.700 0.175 0.000 2.554 43 S HA 0.306 4.777 4.470 0.002 0.000 0.227 43 S C 0.297 174.904 174.600 0.010 0.000 1.050 43 S CA -0.421 57.807 58.200 0.047 0.000 0.927 43 S CB 0.211 63.420 63.200 0.014 0.000 0.859 43 S HN 0.186 nan 8.310 nan 0.000 0.494 44 F N 1.041 121.107 119.950 0.193 0.000 2.557 44 F HA 0.750 5.277 4.527 0.001 0.000 0.336 44 F C 0.473 176.386 175.800 0.188 0.000 1.058 44 F CA -0.408 57.717 58.000 0.209 0.000 0.988 44 F CB 2.046 41.109 39.000 0.105 0.000 1.275 44 F HN -0.086 nan 8.300 nan 0.000 0.488 45 T N 0.345 115.054 114.554 0.258 0.000 2.886 45 T HA 0.350 4.701 4.350 0.002 0.000 0.330 45 T C -1.852 172.816 174.700 -0.054 0.000 1.488 45 T CA -0.695 61.405 62.100 0.000 0.000 1.054 45 T CB 1.230 69.909 68.868 -0.314 0.000 1.348 45 T HN 0.622 nan 8.240 nan 0.000 0.489 46 E N 1.212 121.368 120.200 -0.073 0.000 2.266 46 E HA 0.664 5.015 4.350 0.002 0.000 0.268 46 E C -0.919 175.612 176.600 -0.115 0.000 0.879 46 E CA -1.047 55.309 56.400 -0.074 0.000 0.762 46 E CB 2.480 32.166 29.700 -0.024 0.000 1.199 46 E HN 0.557 nan 8.360 nan 0.000 0.422 47 V N -0.781 119.057 119.914 -0.128 0.000 2.876 47 V HA 0.687 4.809 4.120 0.002 0.000 0.312 47 V C -0.690 175.327 176.094 -0.129 0.000 1.085 47 V CA -0.847 61.373 62.300 -0.132 0.000 0.945 47 V CB 1.816 33.532 31.823 -0.177 0.000 1.017 47 V HN 0.856 nan 8.190 nan 0.000 0.428 48 E N 2.018 122.151 120.200 -0.112 0.000 2.392 48 E HA 0.821 5.172 4.350 0.002 0.000 0.269 48 E C -1.420 175.091 176.600 -0.148 0.000 0.924 48 E CA -0.901 55.391 56.400 -0.180 0.000 0.784 48 E CB 2.337 32.014 29.700 -0.038 0.000 1.292 48 E HN 1.016 nan 8.360 nan 0.000 0.447 49 C N 1.558 120.703 119.300 -0.259 0.000 3.146 49 C HA 0.534 4.996 4.460 0.002 0.000 0.405 49 C C -1.975 172.958 174.990 -0.096 0.000 1.012 49 C CA -0.678 58.285 59.018 -0.090 0.000 1.217 49 C CB 0.092 27.777 27.740 -0.092 0.000 1.599 49 C HN 0.726 nan 8.230 nan 0.000 0.567 50 F N 5.507 125.572 119.950 0.192 0.000 2.404 50 F HA 0.588 5.117 4.527 0.003 0.000 0.354 50 F C 0.344 176.245 175.800 0.167 0.000 1.122 50 F CA -0.463 57.667 58.000 0.216 0.000 1.080 50 F CB 1.208 40.314 39.000 0.177 0.000 1.131 50 F HN 0.386 nan 8.300 nan 0.000 0.471 51 L N 4.821 126.257 121.223 0.354 0.000 2.280 51 L HA 0.366 4.708 4.340 0.002 0.000 0.287 51 L C -0.255 176.755 176.870 0.233 0.000 1.023 51 L CA -0.715 54.286 54.840 0.269 0.000 0.819 51 L CB 0.695 42.937 42.059 0.306 0.000 1.212 51 L HN 0.559 nan 8.230 nan 0.000 0.420 52 N N 5.403 124.210 118.700 0.177 0.000 2.479 52 N HA 0.205 4.946 4.740 0.002 0.000 0.257 52 N C -2.273 173.316 175.510 0.130 0.000 1.232 52 N CA -0.889 52.243 53.050 0.136 0.000 0.920 52 N CB 0.569 39.116 38.487 0.099 0.000 1.105 52 N HN 0.345 nan 8.380 nan 0.000 0.444 53 P HA 0.152 nan 4.420 nan 0.000 0.276 53 P C -0.898 176.454 177.300 0.087 0.000 1.244 53 P CA -0.247 62.912 63.100 0.099 0.000 0.801 53 P CB 0.848 32.598 31.700 0.084 0.000 1.006 54 Q N 1.774 121.622 119.800 0.080 0.000 2.965 54 Q HA 0.268 4.610 4.340 0.002 0.000 0.288 54 Q C 0.476 176.515 176.000 0.065 0.000 0.974 54 Q CA -0.470 55.379 55.803 0.077 0.000 0.849 54 Q CB 1.202 29.995 28.738 0.092 0.000 1.280 54 Q HN 0.396 nan 8.270 nan 0.000 0.441 55 M N -1.294 118.349 119.600 0.072 0.000 2.447 55 M HA 0.165 4.646 4.480 0.002 0.000 0.264 55 M C 1.157 177.525 176.300 0.114 0.000 1.095 55 M CA 1.195 56.548 55.300 0.089 0.000 1.125 55 M CB 0.076 32.752 32.600 0.127 0.000 1.389 55 M HN 0.601 nan 8.290 nan 0.000 0.459 56 G N -0.602 108.255 108.800 0.096 0.000 3.675 56 G HA2 -0.167 3.794 3.960 0.002 0.000 0.206 56 G HA3 -0.167 3.794 3.960 0.002 0.000 0.206 56 G C -0.176 174.769 174.900 0.074 0.000 1.086 56 G CA -0.275 44.882 45.100 0.094 0.000 0.894 56 G HN 0.284 nan 8.290 nan 0.000 0.412 57 N N 1.082 119.824 118.700 0.070 0.000 2.608 57 N HA -0.121 4.621 4.740 0.002 0.000 0.273 57 N C -1.278 174.260 175.510 0.047 0.000 1.133 57 N CA 1.175 54.255 53.050 0.051 0.000 0.726 57 N CB -0.586 37.924 38.487 0.039 0.000 0.890 57 N HN 0.455 nan 8.380 nan 0.000 0.548 58 P HA -0.189 nan 4.420 nan 0.000 0.216 58 P C 0.439 177.764 177.300 0.043 0.000 1.153 58 P CA 1.837 64.968 63.100 0.051 0.000 0.858 58 P CB 0.298 32.032 31.700 0.056 0.000 0.789 59 D N -2.107 118.318 120.400 0.042 0.000 2.958 59 D HA 0.035 4.677 4.640 0.002 0.000 0.306 59 D C 0.958 177.250 176.300 -0.013 0.000 1.226 59 D CA -0.625 53.392 54.000 0.029 0.000 1.032 59 D CB -0.136 40.705 40.800 0.069 0.000 1.400 59 D HN 0.041 nan 8.370 nan 0.000 0.587 60 E N -1.228 118.917 120.200 -0.092 0.000 2.285 60 E HA -0.123 4.229 4.350 0.002 0.000 0.194 60 E C 0.936 177.380 176.600 -0.261 0.000 0.997 60 E CA 0.762 57.036 56.400 -0.210 0.000 0.845 60 E CB -0.384 29.123 29.700 -0.321 0.000 0.782 60 E HN 0.424 nan 8.360 nan 0.000 0.491 61 H N 0.453 119.523 119.070 0.000 0.000 2.539 61 H HA 0.201 4.759 4.556 0.002 0.000 0.269 61 H C 0.429 175.747 175.328 -0.018 0.000 0.980 61 H CA 0.407 56.450 56.048 -0.008 0.000 1.152 61 H CB 0.489 30.247 29.762 -0.006 0.000 1.407 61 H HN 0.278 nan 8.280 nan 0.000 0.564 62 Q N 1.085 120.926 119.800 0.069 0.000 2.217 62 Q HA 0.176 4.518 4.340 0.002 0.000 0.340 62 Q C -0.359 175.650 176.000 0.016 0.000 0.893 62 Q CA -0.189 55.633 55.803 0.032 0.000 1.142 62 Q CB 0.998 29.762 28.738 0.043 0.000 1.288 62 Q HN 0.177 nan 8.270 nan 0.000 0.426 63 K N -0.272 120.132 120.400 0.006 0.000 2.350 63 K HA 0.294 4.616 4.320 0.002 0.000 0.279 63 K C 0.897 177.502 176.600 0.009 0.000 1.027 63 K CA 0.695 56.988 56.287 0.010 0.000 0.969 63 K CB 0.857 33.358 32.500 0.003 0.000 0.954 63 K HN 0.480 nan 8.250 nan 0.000 0.474 64 G N 1.959 110.775 108.800 0.027 0.000 2.213 64 G HA2 -0.229 3.732 3.960 0.002 0.000 0.236 64 G HA3 -0.229 3.732 3.960 0.002 0.000 0.236 64 G C -0.068 174.859 174.900 0.045 0.000 0.991 64 G CA -0.363 44.756 45.100 0.032 0.000 0.629 64 G HN 0.439 nan 8.290 nan 0.000 0.517 65 L N 0.942 122.192 121.223 0.044 0.000 2.286 65 L HA 0.788 5.130 4.340 0.002 0.000 0.265 65 L C 1.051 177.989 176.870 0.113 0.000 1.012 65 L CA -0.478 54.407 54.840 0.075 0.000 0.818 65 L CB 1.975 44.048 42.059 0.023 0.000 1.337 65 L HN 0.355 nan 8.230 nan 0.000 0.438 66 S N -0.457 115.341 115.700 0.164 0.000 2.719 66 S HA 0.413 4.884 4.470 0.002 0.000 0.285 66 S C -0.441 174.231 174.600 0.119 0.000 1.137 66 S CA -0.758 57.546 58.200 0.173 0.000 1.012 66 S CB 1.351 64.731 63.200 0.300 0.000 1.134 66 S HN 0.551 nan 8.310 nan 0.000 0.544 67 K N 0.631 121.097 120.400 0.109 0.000 2.218 67 K HA 0.268 4.589 4.320 0.002 0.000 0.276 67 K C -0.314 176.319 176.600 0.055 0.000 1.022 67 K CA -0.306 56.026 56.287 0.075 0.000 0.946 67 K CB 0.400 32.940 32.500 0.066 0.000 1.000 67 K HN 0.667 nan 8.250 nan 0.000 0.468 68 S N 3.042 118.764 115.700 0.036 0.000 2.817 68 S HA -0.103 4.369 4.470 0.002 0.000 0.333 68 S C 0.192 174.784 174.600 -0.013 0.000 1.227 68 S CA 0.044 58.246 58.200 0.005 0.000 1.027 68 S CB -0.097 63.105 63.200 0.004 0.000 0.732 68 S HN 0.395 nan 8.310 nan 0.000 0.499 69 L N 2.257 123.445 121.223 -0.058 0.000 2.357 69 L HA 0.617 4.959 4.340 0.002 0.000 0.273 69 L C 0.526 177.362 176.870 -0.056 0.000 1.080 69 L CA -0.709 54.092 54.840 -0.065 0.000 0.803 69 L CB 0.802 42.764 42.059 -0.162 0.000 1.174 69 L HN 0.693 nan 8.230 nan 0.000 0.443 70 A N 1.910 124.708 122.820 -0.037 0.000 2.312 70 A HA 0.850 5.171 4.320 0.002 0.000 0.326 70 A C -0.324 177.227 177.584 -0.055 0.000 1.172 70 A CA -0.311 51.699 52.037 -0.044 0.000 0.821 70 A CB 1.281 20.258 19.000 -0.038 0.000 1.166 70 A HN 0.794 nan 8.150 nan 0.000 0.493 71 A N 1.038 123.820 122.820 -0.063 0.000 2.387 71 A HA 0.753 5.075 4.320 0.002 0.000 0.303 71 A C 0.150 177.685 177.584 -0.082 0.000 1.145 71 A CA -0.168 51.827 52.037 -0.070 0.000 0.801 71 A CB 0.301 19.262 19.000 -0.066 0.000 1.342 71 A HN 1.179 nan 8.150 nan 0.000 0.440 72 E N -0.588 119.553 120.200 -0.099 0.000 2.722 72 E HA -0.151 4.200 4.350 0.002 0.000 0.265 72 E C -0.548 175.970 176.600 -0.136 0.000 1.081 72 E CA 0.600 56.932 56.400 -0.113 0.000 0.781 72 E CB -1.338 28.316 29.700 -0.078 0.000 1.372 72 E HN 0.460 nan 8.360 nan 0.000 0.423 73 K N 1.601 121.904 120.400 -0.162 0.000 2.298 73 K HA 0.173 4.495 4.320 0.002 0.000 0.280 73 K C 0.649 177.103 176.600 -0.245 0.000 1.032 73 K CA 0.099 56.285 56.287 -0.167 0.000 0.958 73 K CB 0.594 33.004 32.500 -0.150 0.000 0.978 73 K HN 0.212 nan 8.250 nan 0.000 0.472 74 Q N 1.644 121.338 119.800 -0.177 0.000 2.364 74 Q HA 0.032 4.374 4.340 0.002 0.000 0.267 74 Q C 0.908 176.803 176.000 -0.175 0.000 0.999 74 Q CA 0.003 55.706 55.803 -0.167 0.000 0.886 74 Q CB 0.252 28.956 28.738 -0.057 0.000 1.243 74 Q HN 0.436 nan 8.270 nan 0.000 0.415 75 F N 0.597 120.507 119.950 -0.067 0.000 2.120 75 F HA -0.238 4.291 4.527 0.002 0.000 0.300 75 F C 2.437 178.161 175.800 -0.127 0.000 1.095 75 F CA 1.658 59.601 58.000 -0.095 0.000 1.249 75 F CB -0.225 38.727 39.000 -0.081 0.000 0.995 75 F HN 0.592 nan 8.300 nan 0.000 0.480 76 T N -3.875 110.726 114.554 0.078 0.000 3.169 76 T HA 0.069 4.421 4.350 0.002 0.000 0.250 76 T C 0.131 174.808 174.700 -0.039 0.000 1.111 76 T CA 0.370 62.466 62.100 -0.007 0.000 1.010 76 T CB -0.082 68.787 68.868 0.003 0.000 0.984 76 T HN 0.132 nan 8.240 nan 0.000 0.537 77 D N 0.824 121.192 120.400 -0.053 0.000 3.220 77 D HA 0.186 4.827 4.640 0.002 0.000 0.309 77 D C -1.644 174.601 176.300 -0.092 0.000 1.276 77 D CA -0.373 53.587 54.000 -0.066 0.000 0.736 77 D CB 0.229 40.999 40.800 -0.050 0.000 1.304 77 D HN 0.136 nan 8.370 nan 0.000 0.582 78 D N -0.158 120.170 120.400 -0.119 0.000 2.453 78 D HA 0.371 5.013 4.640 0.002 0.000 0.238 78 D C -0.966 175.233 176.300 -0.167 0.000 1.088 78 D CA -0.450 53.462 54.000 -0.147 0.000 0.854 78 D CB 1.029 41.722 40.800 -0.178 0.000 1.076 78 D HN -0.127 nan 8.370 nan 0.000 0.533 79 S N 5.379 121.002 115.700 -0.127 0.000 2.269 79 S HA 0.354 4.826 4.470 0.002 0.000 0.194 79 S C -2.376 172.174 174.600 -0.084 0.000 1.547 79 S CA -1.004 57.127 58.200 -0.115 0.000 1.186 79 S CB 1.010 64.166 63.200 -0.074 0.000 1.069 79 S HN 0.449 nan 8.310 nan 0.000 0.473 80 P HA 0.257 nan 4.420 nan 0.000 0.271 80 P C -0.638 176.669 177.300 0.011 0.000 1.216 80 P CA -0.351 62.729 63.100 -0.034 0.000 0.776 80 P CB 0.605 32.289 31.700 -0.026 0.000 0.881 81 D N 1.728 122.145 120.400 0.028 0.000 2.368 81 D HA -0.002 4.639 4.640 0.002 0.000 0.240 81 D C 1.239 177.581 176.300 0.071 0.000 1.169 81 D CA -0.138 53.888 54.000 0.043 0.000 0.906 81 D CB 1.066 41.889 40.800 0.038 0.000 1.187 81 D HN 0.402 nan 8.370 nan 0.000 0.435 82 K N 0.597 121.038 120.400 0.070 0.000 2.148 82 K HA -0.158 4.164 4.320 0.002 0.000 0.204 82 K C 0.922 177.573 176.600 0.086 0.000 1.050 82 K CA 1.093 57.429 56.287 0.082 0.000 0.942 82 K CB 0.167 32.706 32.500 0.065 0.000 0.724 82 K HN 0.214 nan 8.250 nan 0.000 0.446 83 E N 0.468 120.714 120.200 0.077 0.000 2.478 83 E HA -0.091 4.260 4.350 0.002 0.000 0.198 83 E C 1.279 177.945 176.600 0.110 0.000 1.046 83 E CA 0.675 57.125 56.400 0.083 0.000 0.870 83 E CB 0.211 29.951 29.700 0.067 0.000 0.818 83 E HN 0.346 nan 8.360 nan 0.000 0.527 84 Q N -0.400 119.470 119.800 0.116 0.000 2.392 84 Q HA 0.176 4.517 4.340 0.002 0.000 0.203 84 Q C -0.210 175.917 176.000 0.213 0.000 0.917 84 Q CA 0.198 56.093 55.803 0.153 0.000 0.939 84 Q CB 0.519 29.325 28.738 0.113 0.000 1.063 84 Q HN 0.229 nan 8.270 nan 0.000 0.516 85 L N 2.160 123.482 121.223 0.165 0.000 2.318 85 L HA 0.429 4.770 4.340 0.002 0.000 0.277 85 L C -2.431 174.492 176.870 0.087 0.000 1.008 85 L CA -2.242 52.683 54.840 0.141 0.000 0.846 85 L CB 1.131 43.277 42.059 0.144 0.000 1.220 85 L HN -0.220 nan 8.230 nan 0.000 0.423 86 P HA 0.070 nan 4.420 nan 0.000 0.266 86 P C -0.724 176.564 177.300 -0.020 0.000 1.195 86 P CA -0.178 62.900 63.100 -0.037 0.000 0.768 86 P CB 0.669 32.243 31.700 -0.210 0.000 0.838 87 C N 2.351 121.669 119.300 0.029 0.000 2.719 87 C HA 0.416 4.878 4.460 0.002 0.000 0.327 87 C C -0.096 174.954 174.990 0.099 0.000 1.238 87 C CA -0.529 58.552 59.018 0.104 0.000 1.727 87 C CB 0.521 28.355 27.740 0.157 0.000 2.256 87 C HN 0.502 nan 8.230 nan 0.000 0.489 88 Y N 1.260 121.631 120.300 0.118 0.000 2.597 88 Y HA 0.169 4.720 4.550 0.002 0.000 0.336 88 Y C 1.152 177.129 175.900 0.128 0.000 1.216 88 Y CA 1.075 59.246 58.100 0.118 0.000 1.463 88 Y CB 0.461 38.961 38.460 0.067 0.000 1.303 88 Y HN 0.611 nan 8.280 nan 0.000 0.576 89 S N 2.060 117.935 115.700 0.290 0.000 2.541 89 S HA 0.661 5.133 4.470 0.002 0.000 0.283 89 S C -0.957 173.779 174.600 0.226 0.000 1.196 89 S CA -0.767 57.570 58.200 0.228 0.000 1.062 89 S CB 1.672 64.996 63.200 0.206 0.000 1.009 89 S HN 0.468 nan 8.310 nan 0.000 0.502 90 V N 1.394 121.403 119.914 0.157 0.000 2.969 90 V HA 0.857 4.979 4.120 0.002 0.000 0.304 90 V C -1.626 174.507 176.094 0.066 0.000 1.192 90 V CA -0.427 61.943 62.300 0.116 0.000 0.962 90 V CB 1.884 33.776 31.823 0.115 0.000 1.045 90 V HN 1.081 nan 8.190 nan 0.000 0.428 91 A N 5.881 128.701 122.820 -0.001 0.000 2.427 91 A HA 0.834 5.155 4.320 0.002 0.000 0.298 91 A C -0.830 176.640 177.584 -0.189 0.000 1.036 91 A CA -0.768 51.228 52.037 -0.068 0.000 0.701 91 A CB 1.690 20.645 19.000 -0.075 0.000 1.250 91 A HN 0.936 nan 8.150 nan 0.000 0.412 92 R N 2.785 123.122 120.500 -0.272 0.000 2.265 92 R HA 0.601 4.943 4.340 0.002 0.000 0.319 92 R C -1.278 174.810 176.300 -0.354 0.000 1.006 92 R CA -0.373 55.389 56.100 -0.563 0.000 0.880 92 R CB 0.412 30.309 30.300 -0.671 0.000 1.077 92 R HN 0.683 nan 8.270 nan 0.000 0.454 93 I N 7.277 127.635 120.570 -0.354 0.000 2.330 93 I HA 0.311 4.482 4.170 0.002 0.000 0.289 93 I C -2.107 173.886 176.117 -0.207 0.000 1.001 93 I CA -2.626 58.533 61.300 -0.235 0.000 1.193 93 I CB 1.890 39.759 38.000 -0.217 0.000 1.345 93 I HN 0.410 nan 8.210 nan 0.000 0.461 94 P HA 0.321 nan 4.420 nan 0.000 0.276 94 P C -0.837 176.394 177.300 -0.115 0.000 1.235 94 P CA -0.097 62.937 63.100 -0.111 0.000 0.772 94 P CB 0.723 32.377 31.700 -0.076 0.000 0.871 95 L N 4.734 125.899 121.223 -0.097 0.000 2.313 95 L HA 0.575 4.917 4.340 0.002 0.000 0.268 95 L C -2.098 174.774 176.870 0.004 0.000 1.010 95 L CA -2.674 52.076 54.840 -0.150 0.000 0.814 95 L CB 0.933 42.808 42.059 -0.307 0.000 1.304 95 L HN 0.167 nan 8.230 nan 0.000 0.441 96 P HA -0.005 nan 4.420 nan 0.000 0.265 96 P C -0.824 176.668 177.300 0.321 0.000 1.193 96 P CA -0.139 63.072 63.100 0.185 0.000 0.765 96 P CB 0.233 32.075 31.700 0.236 0.000 0.823 97 N N 2.825 121.632 118.700 0.179 0.000 2.468 97 N HA 0.025 4.767 4.740 0.002 0.000 0.265 97 N C 0.697 176.268 175.510 0.101 0.000 1.199 97 N CA 0.058 53.187 53.050 0.132 0.000 0.928 97 N CB 0.227 38.756 38.487 0.070 0.000 1.059 97 N HN 0.329 nan 8.380 nan 0.000 0.467 98 I N -0.673 119.910 120.570 0.021 0.000 4.018 98 I HA 0.339 4.510 4.170 0.002 0.000 0.337 98 I C -0.390 175.670 176.117 -0.095 0.000 1.327 98 I CA -0.386 60.858 61.300 -0.094 0.000 1.100 98 I CB 0.058 37.838 38.000 -0.366 0.000 1.025 98 I HN 0.116 nan 8.210 nan 0.000 0.396 99 N N 3.068 121.736 118.700 -0.053 0.000 2.479 99 N HA 0.128 4.869 4.740 0.002 0.000 0.261 99 N C 0.676 176.172 175.510 -0.024 0.000 0.979 99 N CA -0.165 52.856 53.050 -0.048 0.000 0.930 99 N CB 1.655 40.114 38.487 -0.047 0.000 1.172 99 N HN 0.385 nan 8.380 nan 0.000 0.499 100 E N -0.007 120.179 120.200 -0.024 0.000 2.152 100 E HA -0.127 4.225 4.350 0.002 0.000 0.192 100 E C -0.465 176.127 176.600 -0.013 0.000 0.983 100 E CA 0.903 57.295 56.400 -0.013 0.000 0.818 100 E CB 0.294 29.986 29.700 -0.013 0.000 0.758 100 E HN 0.246 nan 8.360 nan 0.000 0.467 101 D N 0.170 120.559 120.400 -0.018 0.000 2.505 101 D HA 0.207 4.849 4.640 0.002 0.000 0.250 101 D C -0.399 175.890 176.300 -0.018 0.000 1.164 101 D CA -0.536 53.455 54.000 -0.016 0.000 0.870 101 D CB 1.476 42.266 40.800 -0.016 0.000 1.160 101 D HN 0.051 nan 8.370 nan 0.000 0.549 102 L N 3.073 124.288 121.223 -0.014 0.000 2.688 102 L HA 0.153 4.494 4.340 0.002 0.000 0.234 102 L C 1.322 178.184 176.870 -0.013 0.000 1.192 102 L CA 0.315 55.147 54.840 -0.014 0.000 0.984 102 L CB 0.058 42.112 42.059 -0.008 0.000 1.232 102 L HN 0.475 nan 8.230 nan 0.000 0.465 103 T N -5.469 109.077 114.554 -0.013 0.000 3.182 103 T HA 0.209 4.560 4.350 0.002 0.000 0.277 103 T C 0.449 175.140 174.700 -0.014 0.000 1.013 103 T CA -0.414 61.678 62.100 -0.012 0.000 0.900 103 T CB -0.485 68.377 68.868 -0.009 0.000 1.098 103 T HN 0.054 nan 8.240 nan 0.000 0.543 104 C N 1.269 120.558 119.300 -0.018 0.000 2.362 104 C HA 0.766 5.227 4.460 0.002 0.000 0.363 104 C C 2.356 177.334 174.990 -0.021 0.000 1.220 104 C CA -0.167 58.838 59.018 -0.020 0.000 2.379 104 C CB 0.811 28.535 27.740 -0.026 0.000 2.351 104 C HN 0.638 nan 8.230 nan 0.000 0.582 105 G N 1.030 109.817 108.800 -0.021 0.000 2.464 105 G HA2 -0.075 3.886 3.960 0.002 0.000 0.214 105 G HA3 -0.075 3.886 3.960 0.002 0.000 0.214 105 G C 0.323 175.208 174.900 -0.025 0.000 1.218 105 G CA 0.325 45.412 45.100 -0.020 0.000 0.794 105 G HN 0.848 nan 8.290 nan 0.000 0.542 106 N N 0.663 119.346 118.700 -0.029 0.000 2.419 106 N HA 0.484 5.225 4.740 0.002 0.000 0.264 106 N C -0.410 175.073 175.510 -0.045 0.000 1.031 106 N CA -0.388 52.639 53.050 -0.037 0.000 0.951 106 N CB 1.450 39.914 38.487 -0.038 0.000 1.101 106 N HN 0.400 nan 8.380 nan 0.000 0.488 107 I N -1.032 119.507 120.570 -0.051 0.000 3.237 107 I HA 0.581 4.752 4.170 0.002 0.000 0.308 107 I C -0.852 175.211 176.117 -0.090 0.000 1.093 107 I CA -1.205 60.054 61.300 -0.068 0.000 1.001 107 I CB 1.152 39.116 38.000 -0.060 0.000 1.245 107 I HN 0.154 nan 8.210 nan 0.000 0.485 108 L N 1.747 122.895 121.223 -0.126 0.000 2.334 108 L HA 0.643 4.985 4.340 0.002 0.000 0.276 108 L C -0.547 176.202 176.870 -0.203 0.000 1.014 108 L CA -0.482 54.249 54.840 -0.182 0.000 0.815 108 L CB 1.793 43.701 42.059 -0.250 0.000 1.268 108 L HN 0.551 nan 8.230 nan 0.000 0.428 109 M N 0.616 120.096 119.600 -0.200 0.000 2.591 109 M HA 0.358 4.839 4.480 0.002 0.000 0.306 109 M C -1.416 174.771 176.300 -0.188 0.000 1.190 109 M CA -0.424 54.782 55.300 -0.156 0.000 0.889 109 M CB 2.413 34.987 32.600 -0.044 0.000 1.728 109 M HN 0.379 nan 8.290 nan 0.000 0.458 110 W N 1.509 122.789 121.300 -0.034 0.000 2.253 110 W HA 0.234 4.895 4.660 0.001 0.000 0.322 110 W C 0.312 176.809 176.519 -0.035 0.000 1.342 110 W CA 0.111 57.431 57.345 -0.042 0.000 1.218 110 W CB 0.369 29.809 29.460 -0.032 0.000 1.205 110 W HN 0.475 nan 8.180 nan 0.000 0.551 111 E N 2.831 123.176 120.200 0.243 0.000 2.155 111 E HA 0.511 4.863 4.350 0.002 0.000 0.264 111 E C -0.753 175.921 176.600 0.124 0.000 0.886 111 E CA -0.780 55.696 56.400 0.127 0.000 0.752 111 E CB 0.985 30.715 29.700 0.051 0.000 1.133 111 E HN 0.494 nan 8.360 nan 0.000 0.414 112 A N 3.949 126.830 122.820 0.101 0.000 2.451 112 A HA 0.229 4.551 4.320 0.002 0.000 0.266 112 A C 0.544 178.180 177.584 0.086 0.000 1.119 112 A CA -0.260 51.827 52.037 0.084 0.000 0.786 112 A CB 0.769 19.812 19.000 0.072 0.000 1.061 112 A HN 0.568 nan 8.150 nan 0.000 0.503 113 V N 2.185 122.156 119.914 0.094 0.000 2.908 113 V HA 0.134 4.256 4.120 0.002 0.000 0.240 113 V C 1.180 177.332 176.094 0.097 0.000 1.117 113 V CA 1.827 64.188 62.300 0.102 0.000 1.133 113 V CB 0.091 31.996 31.823 0.138 0.000 0.857 113 V HN 1.058 nan 8.190 nan 0.000 0.478 114 T N -2.164 112.444 114.554 0.091 0.000 2.883 114 T HA 0.715 5.066 4.350 0.002 0.000 0.301 114 T C -1.452 173.281 174.700 0.055 0.000 1.158 114 T CA -0.572 61.571 62.100 0.070 0.000 1.007 114 T CB 2.277 71.178 68.868 0.055 0.000 1.186 114 T HN 0.037 nan 8.240 nan 0.000 0.499 115 V N 1.112 121.049 119.914 0.038 0.000 2.760 115 V HA 0.667 4.789 4.120 0.002 0.000 0.309 115 V C -1.459 174.587 176.094 -0.081 0.000 1.077 115 V CA -0.829 61.471 62.300 -0.000 0.000 0.910 115 V CB 2.021 33.888 31.823 0.073 0.000 1.008 115 V HN 1.020 nan 8.190 nan 0.000 0.424 116 K N 3.390 123.717 120.400 -0.122 0.000 2.206 116 K HA 0.677 4.999 4.320 0.002 0.000 0.264 116 K C -0.771 175.647 176.600 -0.303 0.000 0.967 116 K CA -0.392 55.796 56.287 -0.165 0.000 0.844 116 K CB 1.940 34.398 32.500 -0.070 0.000 1.099 116 K HN 0.723 nan 8.250 nan 0.000 0.441 117 T N 1.645 115.950 114.554 -0.415 0.000 2.909 117 T HA 0.367 4.718 4.350 0.002 0.000 0.299 117 T C -1.865 172.585 174.700 -0.416 0.000 1.073 117 T CA -0.631 61.088 62.100 -0.634 0.000 0.999 117 T CB 1.533 69.681 68.868 -1.200 0.000 1.098 117 T HN 0.674 nan 8.240 nan 0.000 0.477 118 E N 2.260 122.263 120.200 -0.328 0.000 2.343 118 E HA 0.598 4.950 4.350 0.002 0.000 0.278 118 E C -1.631 174.901 176.600 -0.113 0.000 0.910 118 E CA -0.703 55.606 56.400 -0.152 0.000 0.757 118 E CB 1.901 31.575 29.700 -0.042 0.000 1.218 118 E HN 0.456 nan 8.360 nan 0.000 0.435 119 V N 4.596 124.471 119.914 -0.066 0.000 2.432 119 V HA 0.326 4.447 4.120 0.002 0.000 0.275 119 V C -0.274 175.837 176.094 0.030 0.000 1.043 119 V CA -0.576 61.721 62.300 -0.003 0.000 0.925 119 V CB 0.750 32.576 31.823 0.006 0.000 0.985 119 V HN 0.561 nan 8.190 nan 0.000 0.466 120 I N 4.241 124.855 120.570 0.075 0.000 2.321 120 I HA 0.661 4.833 4.170 0.002 0.000 0.291 120 I C 0.980 177.129 176.117 0.053 0.000 0.998 120 I CA -0.450 60.901 61.300 0.084 0.000 1.227 120 I CB 0.536 38.634 38.000 0.163 0.000 1.368 120 I HN 0.867 nan 8.210 nan 0.000 0.466 121 G N 3.985 112.802 108.800 0.027 0.000 2.167 121 G HA2 -0.156 3.806 3.960 0.002 0.000 0.194 121 G HA3 -0.156 3.806 3.960 0.002 0.000 0.194 121 G C 0.677 175.587 174.900 0.016 0.000 1.027 121 G CA 0.117 45.226 45.100 0.015 0.000 0.717 121 G HN 0.791 nan 8.290 nan 0.000 0.501 122 V N -1.810 118.111 119.914 0.012 0.000 2.515 122 V HA -0.049 4.072 4.120 0.002 0.000 0.250 122 V C 2.724 178.822 176.094 0.006 0.000 1.058 122 V CA 2.939 65.244 62.300 0.009 0.000 1.064 122 V CB -1.109 30.707 31.823 -0.011 0.000 0.675 122 V HN 1.072 nan 8.190 nan 0.000 0.461 123 T N -1.788 112.768 114.554 0.003 0.000 3.072 123 T HA 0.187 4.538 4.350 0.002 0.000 0.266 123 T C 1.911 176.615 174.700 0.007 0.000 1.127 123 T CA 1.075 63.178 62.100 0.004 0.000 1.107 123 T CB -0.356 68.513 68.868 0.003 0.000 0.910 123 T HN 0.827 nan 8.240 nan 0.000 0.513 124 A N 1.835 124.657 122.820 0.004 0.000 2.024 124 A HA 0.119 4.441 4.320 0.002 0.000 0.220 124 A C 2.275 179.855 177.584 -0.006 0.000 1.164 124 A CA 1.244 53.279 52.037 -0.004 0.000 0.643 124 A CB -0.808 18.187 19.000 -0.008 0.000 0.806 124 A HN 0.593 nan 8.150 nan 0.000 0.451 125 M N -0.645 118.961 119.600 0.010 0.000 2.618 125 M HA 0.143 4.625 4.480 0.002 0.000 0.240 125 M C 0.963 177.276 176.300 0.021 0.000 1.123 125 M CA 0.435 55.750 55.300 0.024 0.000 1.060 125 M CB -0.141 32.485 32.600 0.044 0.000 1.535 125 M HN 0.316 nan 8.290 nan 0.000 0.507 126 L N 0.039 121.270 121.223 0.013 0.000 2.599 126 L HA -0.007 4.334 4.340 0.002 0.000 0.230 126 L C 0.983 177.862 176.870 0.014 0.000 1.141 126 L CA -0.090 54.763 54.840 0.021 0.000 0.877 126 L CB -0.559 41.516 42.059 0.027 0.000 1.009 126 L HN 0.250 nan 8.230 nan 0.000 0.447 127 N N 1.262 119.939 118.700 -0.038 0.000 2.399 127 N HA 0.079 4.820 4.740 0.002 0.000 0.259 127 N C 0.125 175.521 175.510 -0.190 0.000 1.160 127 N CA 0.275 53.210 53.050 -0.191 0.000 0.946 127 N CB 0.787 39.113 38.487 -0.267 0.000 1.156 127 N HN 0.199 nan 8.380 nan 0.000 0.489 128 L N 3.509 124.650 121.223 -0.137 0.000 2.910 128 L HA 0.203 4.544 4.340 0.002 0.000 0.252 128 L C 0.538 177.410 176.870 0.002 0.000 1.195 128 L CA -0.095 54.728 54.840 -0.028 0.000 1.003 128 L CB -0.196 41.885 42.059 0.036 0.000 1.328 128 L HN 0.628 nan 8.230 nan 0.000 0.540 129 H N -4.565 114.535 119.070 0.050 0.000 3.017 129 H HA 0.270 4.827 4.556 0.002 0.000 0.255 129 H C 0.788 176.147 175.328 0.051 0.000 0.990 129 H CA -0.259 55.811 56.048 0.036 0.000 1.205 129 H CB 0.078 29.852 29.762 0.020 0.000 1.460 129 H HN -0.047 nan 8.280 nan 0.000 0.478 130 S N 1.389 117.029 115.700 -0.099 0.000 2.416 130 S HA 0.396 4.867 4.470 0.002 0.000 0.302 130 S C 1.053 175.725 174.600 0.120 0.000 1.120 130 S CA 0.246 58.463 58.200 0.029 0.000 1.067 130 S CB 0.126 63.294 63.200 -0.053 0.000 1.057 130 S HN 0.924 nan 8.310 nan 0.000 0.518 131 G N 3.434 112.312 108.800 0.130 0.000 2.203 131 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 131 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 131 G C 0.303 175.316 174.900 0.188 0.000 1.012 131 G CA 0.547 45.752 45.100 0.175 0.000 0.749 131 G HN 0.830 nan 8.290 nan 0.000 0.512 132 T N -2.966 111.647 114.554 0.098 0.000 2.847 132 T HA 0.624 4.975 4.350 0.002 0.000 0.279 132 T C 0.066 174.713 174.700 -0.088 0.000 0.984 132 T CA -0.192 61.884 62.100 -0.040 0.000 0.988 132 T CB 2.095 70.958 68.868 -0.007 0.000 1.040 132 T HN 0.376 nan 8.240 nan 0.000 0.528 133 Q N 1.005 120.715 119.800 -0.150 0.000 2.325 133 Q HA 0.275 4.616 4.340 0.002 0.000 0.262 133 Q C -0.252 175.697 176.000 -0.086 0.000 0.968 133 Q CA -0.927 54.809 55.803 -0.112 0.000 0.877 133 Q CB 0.904 29.561 28.738 -0.135 0.000 1.253 133 Q HN 0.761 nan 8.270 nan 0.000 0.448 134 K N 1.621 121.979 120.400 -0.070 0.000 2.469 134 K HA 0.019 4.340 4.320 0.002 0.000 0.274 134 K C 0.657 177.222 176.600 -0.058 0.000 0.983 134 K CA 0.545 56.782 56.287 -0.083 0.000 0.974 134 K CB 0.522 32.957 32.500 -0.108 0.000 0.913 134 K HN 0.651 nan 8.250 nan 0.000 0.493 135 T N -1.527 113.004 114.554 -0.039 0.000 3.067 135 T HA -0.066 4.285 4.350 0.002 0.000 0.261 135 T C 0.584 175.391 174.700 0.179 0.000 1.110 135 T CA 0.671 62.816 62.100 0.076 0.000 1.113 135 T CB -0.682 68.282 68.868 0.161 0.000 0.917 135 T HN 0.930 nan 8.240 nan 0.000 0.499 136 H N -1.674 117.387 119.070 -0.015 0.000 2.849 136 H HA 0.391 4.948 4.556 0.002 0.000 0.271 136 H C -1.716 173.607 175.328 -0.009 0.000 1.461 136 H CA -0.888 55.153 56.048 -0.012 0.000 1.146 136 H CB 0.206 29.962 29.762 -0.009 0.000 1.834 136 H HN 0.076 nan 8.280 nan 0.000 0.555 137 E N 1.120 121.352 120.200 0.052 0.000 2.324 137 E HA 0.027 4.379 4.350 0.002 0.000 0.271 137 E C -0.090 176.467 176.600 -0.072 0.000 1.028 137 E CA 0.067 56.457 56.400 -0.017 0.000 0.890 137 E CB 0.278 30.002 29.700 0.039 0.000 1.004 137 E HN 0.521 nan 8.360 nan 0.000 0.431 138 N N 1.034 119.664 118.700 -0.116 0.000 2.909 138 N HA -0.143 4.598 4.740 0.002 0.000 0.242 138 N C 0.105 175.490 175.510 -0.208 0.000 0.975 138 N CA 1.231 54.218 53.050 -0.104 0.000 0.921 138 N CB -1.371 37.103 38.487 -0.021 0.000 1.112 138 N HN 0.599 nan 8.380 nan 0.000 0.581 139 G N -0.749 107.747 108.800 -0.507 0.000 2.477 139 G HA2 0.724 4.685 3.960 0.002 0.000 0.304 139 G HA3 0.724 4.685 3.960 0.002 0.000 0.304 139 G C 0.305 175.030 174.900 -0.291 0.000 1.175 139 G CA 0.198 44.879 45.100 -0.699 0.000 0.907 139 G HN 0.385 nan 8.290 nan 0.000 0.509 140 A N -0.476 122.260 122.820 -0.139 0.000 2.327 140 A HA 0.665 4.986 4.320 0.002 0.000 0.255 140 A C 1.092 178.650 177.584 -0.044 0.000 1.099 140 A CA 0.353 52.363 52.037 -0.044 0.000 0.801 140 A CB -0.110 18.897 19.000 0.013 0.000 1.062 140 A HN 1.402 nan 8.150 nan 0.000 0.496 141 G N -0.399 108.395 108.800 -0.011 0.000 2.527 141 G HA2 0.409 4.371 3.960 0.002 0.000 0.248 141 G HA3 0.409 4.371 3.960 0.002 0.000 0.248 141 G C 0.096 174.984 174.900 -0.021 0.000 1.231 141 G CA -0.428 44.659 45.100 -0.022 0.000 0.838 141 G HN 0.869 nan 8.290 nan 0.000 0.570 142 K N 2.343 122.712 120.400 -0.051 0.000 2.412 142 K HA 0.206 4.527 4.320 0.002 0.000 0.284 142 K C -2.020 174.556 176.600 -0.040 0.000 1.046 142 K CA -0.984 55.274 56.287 -0.049 0.000 0.999 142 K CB 0.457 32.906 32.500 -0.084 0.000 0.941 142 K HN 0.162 nan 8.250 nan 0.000 0.474 143 P HA 0.045 nan 4.420 nan 0.000 0.272 143 P C -0.365 176.954 177.300 0.032 0.000 1.230 143 P CA -0.221 62.895 63.100 0.027 0.000 0.788 143 P CB 0.469 32.187 31.700 0.030 0.000 0.949 144 I N 1.937 122.558 120.570 0.084 0.000 2.683 144 I HA 0.047 4.218 4.170 0.002 0.000 0.286 144 I C 1.052 177.216 176.117 0.078 0.000 1.175 144 I CA 0.919 62.283 61.300 0.108 0.000 1.429 144 I CB -0.199 37.903 38.000 0.170 0.000 1.371 144 I HN 0.475 nan 8.210 nan 0.000 0.569 145 Q N 5.008 124.848 119.800 0.068 0.000 2.804 145 Q HA 0.719 5.060 4.340 0.002 0.000 0.302 145 Q C -0.476 175.562 176.000 0.063 0.000 0.885 145 Q CA -0.699 55.140 55.803 0.060 0.000 0.759 145 Q CB 2.079 30.836 28.738 0.032 0.000 1.465 145 Q HN 0.811 nan 8.270 nan 0.000 0.432 146 G N 0.397 109.236 108.800 0.065 0.000 2.396 146 G HA2 -0.080 3.881 3.960 0.002 0.000 0.254 146 G HA3 -0.080 3.881 3.960 0.002 0.000 0.254 146 G C -0.902 174.069 174.900 0.119 0.000 1.248 146 G CA -0.451 44.693 45.100 0.073 0.000 1.033 146 G HN 0.793 nan 8.290 nan 0.000 0.502 147 S N 0.862 116.667 115.700 0.175 0.000 2.558 147 S HA 0.447 4.918 4.470 0.002 0.000 0.288 147 S C 0.512 175.251 174.600 0.232 0.000 1.318 147 S CA 0.959 59.266 58.200 0.178 0.000 1.056 147 S CB 0.357 63.758 63.200 0.335 0.000 0.853 147 S HN 1.246 nan 8.310 nan 0.000 0.505 148 N N 0.200 118.935 118.700 0.057 0.000 2.525 148 N HA 0.710 5.452 4.740 0.002 0.000 0.270 148 N C -1.625 173.961 175.510 0.126 0.000 1.321 148 N CA -0.928 52.178 53.050 0.092 0.000 0.797 148 N CB 0.894 39.478 38.487 0.161 0.000 1.529 148 N HN 0.433 nan 8.380 nan 0.000 0.491 149 F N 0.522 120.380 119.950 -0.153 0.000 2.689 149 F HA 0.405 4.934 4.527 0.003 0.000 0.332 149 F C -1.708 173.964 175.800 -0.214 0.000 1.209 149 F CA -0.323 57.644 58.000 -0.054 0.000 1.028 149 F CB 1.210 40.206 39.000 -0.006 0.000 1.291 149 F HN 0.573 nan 8.300 nan 0.000 0.500 150 H N 6.788 125.660 119.070 -0.331 0.000 2.547 150 H HA 0.529 5.087 4.556 0.003 0.000 0.342 150 H C -1.621 173.534 175.328 -0.288 0.000 1.048 150 H CA -0.542 55.366 56.048 -0.234 0.000 1.204 150 H CB 2.397 32.133 29.762 -0.043 0.000 1.493 150 H HN 0.657 nan 8.280 nan 0.000 0.511 151 F N 5.024 124.823 119.950 -0.252 0.000 2.628 151 F HA 0.455 4.984 4.527 0.003 0.000 0.309 151 F C -2.121 173.805 175.800 0.209 0.000 1.108 151 F CA -1.032 56.875 58.000 -0.154 0.000 0.971 151 F CB 1.500 40.218 39.000 -0.470 0.000 1.279 151 F HN 0.420 nan 8.300 nan 0.000 0.441 152 F N 3.118 122.622 119.950 -0.743 0.000 2.668 152 F HA 0.979 5.507 4.527 0.001 0.000 0.309 152 F C -1.660 173.843 175.800 -0.496 0.000 1.117 152 F CA -0.896 56.863 58.000 -0.402 0.000 0.951 152 F CB 1.348 40.343 39.000 -0.008 0.000 1.323 152 F HN 0.781 nan 8.300 nan 0.000 0.451 153 A N 1.695 124.507 122.820 -0.014 0.000 2.549 153 A HA 0.817 5.138 4.320 0.002 0.000 0.297 153 A C -2.151 175.561 177.584 0.213 0.000 1.061 153 A CA -0.851 51.187 52.037 0.002 0.000 0.690 153 A CB 1.812 20.818 19.000 0.010 0.000 1.287 153 A HN 1.075 nan 8.150 nan 0.000 0.402 154 V N 0.830 120.859 119.914 0.192 0.000 2.588 154 V HA 0.874 4.996 4.120 0.002 0.000 0.304 154 V C 0.465 176.619 176.094 0.100 0.000 1.042 154 V CA 0.268 62.656 62.300 0.147 0.000 0.877 154 V CB 1.676 33.624 31.823 0.208 0.000 0.996 154 V HN 1.618 nan 8.190 nan 0.000 0.425 155 G N 1.981 110.834 108.800 0.088 0.000 2.677 155 G HA2 0.539 4.500 3.960 0.002 0.000 0.291 155 G HA3 0.539 4.500 3.960 0.002 0.000 0.291 155 G C 0.294 175.263 174.900 0.116 0.000 1.435 155 G CA 0.047 45.195 45.100 0.080 0.000 0.826 155 G HN 0.927 nan 8.290 nan 0.000 0.491 156 G N -0.983 107.874 108.800 0.094 0.000 3.181 156 G HA2 0.484 4.446 3.960 0.002 0.000 0.219 156 G HA3 0.484 4.446 3.960 0.002 0.000 0.219 156 G C 0.294 175.284 174.900 0.150 0.000 1.182 156 G CA 0.670 45.844 45.100 0.123 0.000 0.791 156 G HN 0.926 nan 8.290 nan 0.000 0.537 157 E N -1.330 118.922 120.200 0.086 0.000 2.422 157 E HA 0.324 4.675 4.350 0.002 0.000 0.280 157 E C -3.306 172.923 176.600 -0.619 0.000 1.091 157 E CA -2.200 54.090 56.400 -0.183 0.000 0.849 157 E CB 0.453 30.070 29.700 -0.138 0.000 1.353 157 E HN -0.151 nan 8.360 nan 0.000 0.449 158 P HA 0.021 nan 4.420 nan 0.000 0.266 158 P C -0.549 176.488 177.300 -0.439 0.000 1.195 158 P CA -0.395 62.160 63.100 -0.909 0.000 0.768 158 P CB 0.282 31.550 31.700 -0.720 0.000 0.838 159 L N 3.036 124.062 121.223 -0.328 0.000 2.455 159 L HA 0.070 4.412 4.340 0.002 0.000 0.272 159 L C 0.177 176.860 176.870 -0.311 0.000 1.174 159 L CA 0.584 55.283 54.840 -0.235 0.000 0.869 159 L CB -0.295 41.668 42.059 -0.160 0.000 1.130 159 L HN 0.327 nan 8.230 nan 0.000 0.474 160 E N 5.529 125.587 120.200 -0.237 0.000 2.259 160 E HA 0.451 4.802 4.350 0.002 0.000 0.281 160 E C -0.980 175.468 176.600 -0.254 0.000 1.027 160 E CA -0.292 55.966 56.400 -0.237 0.000 0.838 160 E CB 1.099 30.712 29.700 -0.145 0.000 1.066 160 E HN 0.556 nan 8.360 nan 0.000 0.401 161 L N 2.337 123.389 121.223 -0.285 0.000 2.333 161 L HA 0.459 4.800 4.340 0.002 0.000 0.269 161 L C -0.448 176.433 176.870 0.017 0.000 1.010 161 L CA -1.080 53.626 54.840 -0.224 0.000 0.818 161 L CB 1.703 43.491 42.059 -0.452 0.000 1.306 161 L HN 0.413 nan 8.230 nan 0.000 0.430 162 Q N 0.693 120.581 119.800 0.147 0.000 2.340 162 Q HA 0.581 4.922 4.340 0.002 0.000 0.268 162 Q C -0.572 175.600 176.000 0.286 0.000 1.031 162 Q CA -0.386 55.551 55.803 0.224 0.000 0.804 162 Q CB 2.188 30.977 28.738 0.085 0.000 1.286 162 Q HN 0.690 nan 8.270 nan 0.000 0.448 163 G N 1.949 110.880 108.800 0.218 0.000 2.370 163 G HA2 0.565 4.527 3.960 0.002 0.000 0.272 163 G HA3 0.565 4.527 3.960 0.002 0.000 0.272 163 G C -1.106 173.683 174.900 -0.185 0.000 1.208 163 G CA -0.295 44.607 45.100 -0.329 0.000 0.856 163 G HN 0.505 nan 8.290 nan 0.000 0.500 164 V N 3.226 122.976 119.914 -0.274 0.000 2.733 164 V HA 0.425 4.546 4.120 0.002 0.000 0.306 164 V C -0.950 175.025 176.094 -0.199 0.000 1.084 164 V CA -0.845 61.357 62.300 -0.163 0.000 0.905 164 V CB 1.832 33.593 31.823 -0.104 0.000 1.010 164 V HN 0.559 nan 8.190 nan 0.000 0.424 165 L N 2.544 123.699 121.223 -0.114 0.000 2.346 165 L HA 0.751 5.092 4.340 0.002 0.000 0.276 165 L C 1.058 177.933 176.870 0.009 0.000 1.006 165 L CA 0.252 55.058 54.840 -0.057 0.000 0.817 165 L CB 1.708 43.764 42.059 -0.005 0.000 1.272 165 L HN 0.740 nan 8.230 nan 0.000 0.421 166 A N 2.950 125.785 122.820 0.026 0.000 1.897 166 A HA -0.026 4.295 4.320 0.002 0.000 0.215 166 A C 0.765 178.424 177.584 0.123 0.000 1.181 166 A CA 1.148 53.221 52.037 0.059 0.000 0.620 166 A CB -0.290 18.741 19.000 0.053 0.000 0.821 166 A HN 0.688 nan 8.150 nan 0.000 0.443 167 N N -1.099 117.679 118.700 0.130 0.000 2.540 167 N HA 0.306 5.048 4.740 0.002 0.000 0.275 167 N C -0.036 175.532 175.510 0.097 0.000 1.053 167 N CA -0.755 52.388 53.050 0.155 0.000 0.876 167 N CB 0.894 39.495 38.487 0.190 0.000 1.284 167 N HN 0.288 nan 8.380 nan 0.000 0.518 168 Y N 2.600 122.922 120.300 0.037 0.000 2.571 168 Y HA 0.225 4.776 4.550 0.002 0.000 0.294 168 Y C 0.855 176.771 175.900 0.026 0.000 1.141 168 Y CA 0.722 58.837 58.100 0.024 0.000 1.308 168 Y CB 0.130 38.598 38.460 0.013 0.000 1.002 168 Y HN 0.384 nan 8.280 nan 0.000 0.551 169 R N 0.354 120.525 120.500 -0.547 0.000 2.359 169 R HA 0.173 4.514 4.340 0.002 0.000 0.231 169 R C 0.087 176.239 176.300 -0.247 0.000 0.913 169 R CA 0.128 55.941 56.100 -0.479 0.000 1.075 169 R CB 0.070 30.039 30.300 -0.552 0.000 1.087 169 R HN 0.125 nan 8.270 nan 0.000 0.515 170 T N 1.775 116.193 114.554 -0.226 0.000 2.928 170 T HA 0.034 4.385 4.350 0.002 0.000 0.305 170 T C 0.143 174.596 174.700 -0.412 0.000 1.035 170 T CA 0.399 62.273 62.100 -0.377 0.000 1.145 170 T CB 0.645 69.139 68.868 -0.623 0.000 0.963 170 T HN 0.037 nan 8.240 nan 0.000 0.545 171 K N 3.344 123.525 120.400 -0.364 0.000 2.257 171 K HA 0.250 4.571 4.320 0.002 0.000 0.270 171 K C -0.803 175.653 176.600 -0.240 0.000 1.098 171 K CA -0.338 55.818 56.287 -0.218 0.000 0.943 171 K CB 0.332 32.756 32.500 -0.126 0.000 1.316 171 K HN 0.511 nan 8.250 nan 0.000 0.447 172 Y N 3.244 123.526 120.300 -0.030 0.000 2.346 172 Y HA 0.124 4.676 4.550 0.003 0.000 0.330 172 Y C -1.375 174.517 175.900 -0.012 0.000 1.178 172 Y CA -1.976 56.112 58.100 -0.021 0.000 1.331 172 Y CB 0.047 38.491 38.460 -0.028 0.000 1.253 172 Y HN 0.504 nan 8.280 nan 0.000 0.529 173 P HA 0.227 nan 4.420 nan 0.000 0.272 173 P C -0.932 176.413 177.300 0.074 0.000 1.240 173 P CA -0.500 62.651 63.100 0.085 0.000 0.791 173 P CB 0.730 32.476 31.700 0.077 0.000 0.978 174 A N 0.810 123.657 122.820 0.045 0.000 2.407 174 A HA 0.178 4.500 4.320 0.002 0.000 0.248 174 A C 0.602 178.199 177.584 0.023 0.000 1.082 174 A CA 0.039 52.093 52.037 0.029 0.000 0.785 174 A CB -0.431 18.582 19.000 0.021 0.000 1.020 174 A HN 0.693 nan 8.150 nan 0.000 0.489 175 Q N -1.641 118.162 119.800 0.006 0.000 2.430 175 Q HA -0.133 4.208 4.340 0.002 0.000 0.226 175 Q C -0.087 175.902 176.000 -0.018 0.000 0.681 175 Q CA 1.095 56.896 55.803 -0.003 0.000 1.295 175 Q CB -2.417 26.329 28.738 0.013 0.000 1.294 175 Q HN 1.268 nan 8.270 nan 0.000 0.805 176 T N -3.022 111.516 114.554 -0.028 0.000 2.886 176 T HA 0.658 5.009 4.350 0.002 0.000 0.292 176 T C -0.171 174.455 174.700 -0.123 0.000 1.012 176 T CA -0.704 61.357 62.100 -0.065 0.000 0.982 176 T CB 2.353 71.218 68.868 -0.006 0.000 1.018 176 T HN 0.004 nan 8.240 nan 0.000 0.451 177 V N 4.245 123.992 119.914 -0.278 0.000 2.368 177 V HA 0.583 4.704 4.120 0.002 0.000 0.266 177 V C 0.926 177.031 176.094 0.019 0.000 1.045 177 V CA -0.305 61.816 62.300 -0.300 0.000 0.899 177 V CB 0.180 31.506 31.823 -0.829 0.000 1.006 177 V HN 1.231 nan 8.190 nan 0.000 0.470 178 T N 3.481 118.081 114.554 0.075 0.000 2.907 178 T HA 0.671 5.022 4.350 0.002 0.000 0.290 178 T C -3.020 171.707 174.700 0.046 0.000 1.066 178 T CA -2.531 59.566 62.100 -0.004 0.000 1.012 178 T CB 1.928 70.515 68.868 -0.468 0.000 1.184 178 T HN 0.331 nan 8.240 nan 0.000 0.522 179 P HA 0.167 nan 4.420 nan 0.000 0.261 179 P C -0.367 176.844 177.300 -0.148 0.000 1.183 179 P CA -0.116 62.719 63.100 -0.441 0.000 0.761 179 P CB 0.276 31.260 31.700 -1.193 0.000 0.785 180 K N 3.213 123.670 120.400 0.094 0.000 2.218 180 K HA 0.117 4.438 4.320 0.002 0.000 0.276 180 K C 0.405 177.125 176.600 0.200 0.000 1.022 180 K CA -0.240 56.129 56.287 0.136 0.000 0.946 180 K CB 0.143 32.731 32.500 0.148 0.000 1.000 180 K HN 0.490 nan 8.250 nan 0.000 0.468 181 N N 0.045 118.830 118.700 0.143 0.000 2.725 181 N HA -0.235 4.507 4.740 0.002 0.000 0.251 181 N C -0.645 174.991 175.510 0.209 0.000 1.031 181 N CA 0.292 53.429 53.050 0.146 0.000 0.720 181 N CB -0.815 37.740 38.487 0.113 0.000 0.930 181 N HN 0.702 nan 8.380 nan 0.000 0.543 182 A N 0.601 123.540 122.820 0.199 0.000 2.546 182 A HA 0.369 4.690 4.320 0.002 0.000 0.243 182 A C 1.121 178.859 177.584 0.256 0.000 1.063 182 A CA 1.045 53.223 52.037 0.234 0.000 0.757 182 A CB 0.223 19.317 19.000 0.156 0.000 0.991 182 A HN 0.458 nan 8.150 nan 0.000 0.503 183 T N -1.292 113.356 114.554 0.157 0.000 2.724 183 T HA 0.429 4.780 4.350 0.002 0.000 0.274 183 T C 1.023 175.382 174.700 -0.568 0.000 0.984 183 T CA 0.083 62.138 62.100 -0.076 0.000 1.024 183 T CB 0.437 69.258 68.868 -0.079 0.000 1.320 183 T HN 0.428 nan 8.240 nan 0.000 0.555 184 V N 1.297 120.774 119.914 -0.729 0.000 2.380 184 V HA -0.131 3.990 4.120 0.002 0.000 0.251 184 V C 1.952 177.784 176.094 -0.437 0.000 1.063 184 V CA 2.269 64.074 62.300 -0.824 0.000 1.055 184 V CB -0.708 30.856 31.823 -0.431 0.000 0.657 184 V HN 0.829 nan 8.190 nan 0.000 0.455 185 D N -0.841 119.406 120.400 -0.255 0.000 2.349 185 D HA 0.014 4.655 4.640 0.002 0.000 0.215 185 D C 2.137 178.394 176.300 -0.072 0.000 1.016 185 D CA 0.506 54.423 54.000 -0.139 0.000 0.870 185 D CB 0.290 41.023 40.800 -0.111 0.000 0.917 185 D HN 0.359 nan 8.370 nan 0.000 0.524 186 S N 0.674 116.353 115.700 -0.035 0.000 2.507 186 S HA -0.092 4.379 4.470 0.002 0.000 0.235 186 S C 1.698 176.317 174.600 0.031 0.000 0.988 186 S CA 0.590 58.842 58.200 0.087 0.000 0.944 186 S CB 0.056 63.362 63.200 0.176 0.000 0.762 186 S HN 0.373 nan 8.310 nan 0.000 0.526 187 Q N 0.324 120.124 119.800 0.000 0.000 2.424 187 Q HA 0.047 4.389 4.340 0.002 0.000 0.204 187 Q C 1.475 177.465 176.000 -0.016 0.000 0.933 187 Q CA 0.298 56.105 55.803 0.007 0.000 0.929 187 Q CB 0.236 28.991 28.738 0.028 0.000 1.037 187 Q HN 0.729 nan 8.270 nan 0.000 0.511 188 Q N -1.160 118.624 119.800 -0.027 0.000 3.082 188 Q HA 0.347 4.688 4.340 0.002 0.000 0.211 188 Q C -0.283 175.704 176.000 -0.021 0.000 1.155 188 Q CA -0.819 54.968 55.803 -0.027 0.000 0.396 188 Q CB 0.434 29.152 28.738 -0.033 0.000 5.496 188 Q HN -0.035 nan 8.270 nan 0.000 0.293 189 M N 2.144 121.727 119.600 -0.027 0.000 2.105 189 M HA 0.324 4.805 4.480 0.002 0.000 0.350 189 M C -1.083 175.189 176.300 -0.046 0.000 1.308 189 M CA 0.137 55.421 55.300 -0.027 0.000 1.108 189 M CB -0.188 32.397 32.600 -0.026 0.000 1.622 189 M HN 0.656 nan 8.290 nan 0.000 0.468 190 N N 1.536 120.206 118.700 -0.050 0.000 2.617 190 N HA 0.163 4.904 4.740 0.002 0.000 0.263 190 N C 0.618 176.019 175.510 -0.182 0.000 1.074 190 N CA -0.077 52.884 53.050 -0.148 0.000 0.841 190 N CB 1.039 39.388 38.487 -0.230 0.000 1.221 190 N HN 0.661 nan 8.380 nan 0.000 0.529 191 T N -0.525 113.954 114.554 -0.125 0.000 3.155 191 T HA -0.059 4.292 4.350 0.002 0.000 0.264 191 T C 0.786 175.431 174.700 -0.092 0.000 1.160 191 T CA 0.715 62.769 62.100 -0.077 0.000 1.075 191 T CB 0.005 68.842 68.868 -0.051 0.000 0.921 191 T HN 0.362 nan 8.240 nan 0.000 0.533 192 D N 1.022 121.299 120.400 -0.205 0.000 2.234 192 D HA -0.037 4.605 4.640 0.002 0.000 0.205 192 D C 0.435 176.699 176.300 -0.060 0.000 0.962 192 D CA 0.724 54.623 54.000 -0.170 0.000 0.855 192 D CB -0.205 40.452 40.800 -0.238 0.000 0.951 192 D HN 0.529 nan 8.370 nan 0.000 0.500 193 H N 1.780 120.889 119.070 0.065 0.000 2.998 193 H HA 0.175 4.733 4.556 0.002 0.000 0.241 193 H C 0.258 175.734 175.328 0.247 0.000 1.852 193 H CA 0.224 56.360 56.048 0.147 0.000 1.419 193 H CB -0.370 29.405 29.762 0.022 0.000 1.793 193 H HN -0.134 nan 8.280 nan 0.000 0.553 194 K N 1.238 121.805 120.400 0.279 0.000 2.156 194 K HA 0.832 5.153 4.320 0.002 0.000 0.254 194 K C 0.011 176.657 176.600 0.076 0.000 0.950 194 K CA -0.791 55.594 56.287 0.163 0.000 0.849 194 K CB 3.040 35.574 32.500 0.057 0.000 1.100 194 K HN 0.483 nan 8.250 nan 0.000 0.434 195 A N 0.603 123.352 122.820 -0.118 0.000 2.536 195 A HA 0.678 4.999 4.320 0.002 0.000 0.293 195 A C -1.324 176.017 177.584 -0.404 0.000 1.119 195 A CA -0.667 51.179 52.037 -0.318 0.000 0.654 195 A CB 1.147 19.732 19.000 -0.691 0.000 1.291 195 A HN 0.446 nan 8.150 nan 0.000 0.439 196 V N -1.931 117.709 119.914 -0.458 0.000 2.876 196 V HA 0.786 4.907 4.120 0.002 0.000 0.312 196 V C -0.682 174.950 176.094 -0.770 0.000 1.085 196 V CA -0.790 61.207 62.300 -0.505 0.000 0.945 196 V CB 1.595 33.216 31.823 -0.337 0.000 1.017 196 V HN 1.302 nan 8.190 nan 0.000 0.428 197 L N 4.580 125.347 121.223 -0.761 0.000 2.404 197 L HA 0.482 4.823 4.340 0.002 0.000 0.277 197 L C 0.605 177.222 176.870 -0.421 0.000 1.184 197 L CA 0.610 54.960 54.840 -0.817 0.000 1.013 197 L CB -0.511 41.185 42.059 -0.605 0.000 1.318 197 L HN 0.949 nan 8.230 nan 0.000 0.435 198 D N 0.814 121.039 120.400 -0.291 0.000 2.433 198 D HA 0.136 4.777 4.640 0.002 0.000 0.211 198 D C 0.190 176.538 176.300 0.080 0.000 1.114 198 D CA -0.074 53.892 54.000 -0.056 0.000 0.837 198 D CB 0.251 41.022 40.800 -0.047 0.000 0.984 198 D HN 0.202 nan 8.370 nan 0.000 0.505 199 K N 0.611 121.103 120.400 0.153 0.000 2.482 199 K HA 0.359 4.680 4.320 0.002 0.000 0.251 199 K C -1.884 174.835 176.600 0.199 0.000 0.936 199 K CA -0.622 55.776 56.287 0.185 0.000 0.791 199 K CB 2.200 34.816 32.500 0.192 0.000 1.213 199 K HN -0.157 nan 8.250 nan 0.000 0.428 200 D N 2.375 122.859 120.400 0.140 0.000 2.345 200 D HA 0.146 4.787 4.640 0.002 0.000 0.247 200 D C -0.153 176.228 176.300 0.135 0.000 1.108 200 D CA 0.800 54.884 54.000 0.141 0.000 0.894 200 D CB 0.455 41.319 40.800 0.107 0.000 1.203 200 D HN 0.718 nan 8.370 nan 0.000 0.430 201 N N 1.807 120.597 118.700 0.150 0.000 2.725 201 N HA -0.315 4.426 4.740 0.002 0.000 0.251 201 N C -0.381 175.190 175.510 0.102 0.000 1.031 201 N CA 0.439 53.563 53.050 0.122 0.000 0.720 201 N CB -0.724 37.817 38.487 0.090 0.000 0.930 201 N HN 0.421 nan 8.380 nan 0.000 0.543 202 A N -0.293 122.605 122.820 0.130 0.000 1.895 202 A HA 0.195 4.517 4.320 0.002 0.000 0.198 202 A C -0.257 177.285 177.584 -0.069 0.000 1.709 202 A CA 0.020 52.058 52.037 0.002 0.000 1.194 202 A CB 0.214 19.171 19.000 -0.073 0.000 1.260 202 A HN 0.298 nan 8.150 nan 0.000 0.441 203 Y N 1.710 122.052 120.300 0.071 0.000 2.454 203 Y HA 0.428 4.979 4.550 0.003 0.000 0.345 203 Y C -2.595 173.481 175.900 0.293 0.000 0.970 203 Y CA -2.885 55.289 58.100 0.123 0.000 1.204 203 Y CB 0.233 38.614 38.460 -0.131 0.000 1.122 203 Y HN 0.148 nan 8.280 nan 0.000 0.514 204 P HA -0.033 nan 4.420 nan 0.000 0.267 204 P C 0.873 178.325 177.300 0.253 0.000 1.205 204 P CA 0.188 63.408 63.100 0.200 0.000 0.765 204 P CB 1.089 32.810 31.700 0.036 0.000 0.828 205 V N 4.129 124.086 119.914 0.072 0.000 2.392 205 V HA -0.266 3.856 4.120 0.002 0.000 0.249 205 V C 2.046 178.085 176.094 -0.091 0.000 1.059 205 V CA 2.396 64.640 62.300 -0.094 0.000 1.051 205 V CB -1.390 30.215 31.823 -0.364 0.000 0.658 205 V HN 0.684 nan 8.190 nan 0.000 0.455 206 E N -1.040 119.091 120.200 -0.116 0.000 2.515 206 E HA -0.154 4.198 4.350 0.002 0.000 0.201 206 E C 1.786 178.283 176.600 -0.172 0.000 1.071 206 E CA 1.336 57.652 56.400 -0.140 0.000 0.880 206 E CB -0.390 29.277 29.700 -0.054 0.000 0.828 206 E HN 0.630 nan 8.360 nan 0.000 0.540 207 C N -0.546 118.618 119.300 -0.227 0.000 2.820 207 C HA 0.283 4.744 4.460 0.002 0.000 0.323 207 C C 0.004 174.579 174.990 -0.693 0.000 1.279 207 C CA -0.600 58.074 59.018 -0.572 0.000 1.790 207 C CB -0.672 26.528 27.740 -0.900 0.000 2.328 207 C HN 0.471 nan 8.230 nan 0.000 0.579 208 W N 0.409 121.676 121.300 -0.054 0.000 2.819 208 W HA 0.621 5.283 4.660 0.002 0.000 0.337 208 W C -0.523 175.938 176.519 -0.097 0.000 1.077 208 W CA -0.699 56.595 57.345 -0.086 0.000 1.226 208 W CB 1.024 30.405 29.460 -0.132 0.000 1.419 208 W HN -0.112 nan 8.180 nan 0.000 0.502 209 V N -0.089 119.875 119.914 0.084 0.000 3.001 209 V HA 0.722 4.843 4.120 0.002 0.000 0.314 209 V C -2.582 173.419 176.094 -0.155 0.000 1.099 209 V CA -3.435 58.831 62.300 -0.056 0.000 0.989 209 V CB 1.703 33.480 31.823 -0.077 0.000 1.040 209 V HN 0.324 nan 8.190 nan 0.000 0.434 210 P HA 0.130 nan 4.420 nan 0.000 0.268 210 P C -0.939 176.197 177.300 -0.272 0.000 1.204 210 P CA 0.411 63.237 63.100 -0.457 0.000 0.768 210 P CB 0.471 31.545 31.700 -1.044 0.000 0.842 211 D N 4.494 124.796 120.400 -0.163 0.000 2.339 211 D HA 0.113 4.755 4.640 0.002 0.000 0.241 211 D C -1.337 174.991 176.300 0.046 0.000 1.183 211 D CA -2.363 51.614 54.000 -0.038 0.000 0.859 211 D CB 0.710 41.493 40.800 -0.030 0.000 1.067 211 D HN 0.183 nan 8.370 nan 0.000 0.484 212 P HA -0.078 nan 4.420 nan 0.000 0.233 212 P C 0.889 178.234 177.300 0.075 0.000 1.167 212 P CA 0.479 63.668 63.100 0.149 0.000 0.770 212 P CB 0.157 31.937 31.700 0.133 0.000 0.837 213 S N -2.196 113.531 115.700 0.045 0.000 2.562 213 S HA 0.121 4.592 4.470 0.002 0.000 0.221 213 S C 1.008 175.617 174.600 0.016 0.000 0.975 213 S CA 0.052 58.266 58.200 0.023 0.000 0.918 213 S CB -0.300 62.909 63.200 0.014 0.000 0.772 213 S HN 0.124 nan 8.310 nan 0.000 0.531 214 K N 0.209 120.622 120.400 0.022 0.000 1.761 214 K HA 0.421 4.743 4.320 0.002 0.000 0.275 214 K C -0.517 176.099 176.600 0.027 0.000 0.950 214 K CA -0.994 55.298 56.287 0.008 0.000 0.951 214 K CB 0.079 32.570 32.500 -0.015 0.000 2.864 214 K HN -0.051 nan 8.250 nan 0.000 1.032 215 N N 1.730 120.438 118.700 0.013 0.000 2.754 215 N HA -0.191 4.550 4.740 0.002 0.000 0.248 215 N C 0.412 175.933 175.510 0.018 0.000 1.093 215 N CA 1.013 54.084 53.050 0.035 0.000 0.699 215 N CB -0.825 37.748 38.487 0.142 0.000 1.016 215 N HN 0.657 nan 8.380 nan 0.000 0.552 216 E N 0.214 120.413 120.200 -0.001 0.000 2.265 216 E HA -0.119 4.232 4.350 0.002 0.000 0.196 216 E C 0.970 177.564 176.600 -0.009 0.000 0.996 216 E CA 0.989 57.383 56.400 -0.009 0.000 0.832 216 E CB 0.086 29.780 29.700 -0.010 0.000 0.756 216 E HN 0.275 nan 8.360 nan 0.000 0.491 217 N N -0.201 118.495 118.700 -0.006 0.000 2.234 217 N HA 0.087 4.828 4.740 0.002 0.000 0.227 217 N C -1.483 174.033 175.510 0.010 0.000 1.151 217 N CA 0.085 53.135 53.050 0.001 0.000 0.865 217 N CB 1.002 39.488 38.487 -0.002 0.000 1.066 217 N HN -0.105 nan 8.380 nan 0.000 0.515 218 T N 0.191 114.751 114.554 0.009 0.000 2.909 218 T HA 0.487 4.838 4.350 0.002 0.000 0.299 218 T C -1.054 173.637 174.700 -0.014 0.000 1.073 218 T CA -0.730 61.384 62.100 0.025 0.000 0.999 218 T CB 1.698 70.595 68.868 0.047 0.000 1.098 218 T HN -0.093 nan 8.240 nan 0.000 0.477 219 R N 2.416 122.896 120.500 -0.034 0.000 2.387 219 R HA 0.550 4.891 4.340 0.002 0.000 0.314 219 R C -1.249 174.855 176.300 -0.327 0.000 0.958 219 R CA -0.750 55.220 56.100 -0.217 0.000 0.846 219 R CB 1.108 31.365 30.300 -0.072 0.000 1.147 219 R HN 0.810 nan 8.270 nan 0.000 0.447 220 Y N -0.157 119.712 120.300 -0.718 0.000 2.545 220 Y HA 0.804 5.357 4.550 0.004 0.000 0.348 220 Y C -1.335 173.837 175.900 -1.213 0.000 1.002 220 Y CA -1.911 55.727 58.100 -0.770 0.000 1.039 220 Y CB 1.519 39.834 38.460 -0.241 0.000 1.271 220 Y HN 0.354 nan 8.280 nan 0.000 0.467 221 F N 1.057 120.749 119.950 -0.430 0.000 2.588 221 F HA 0.787 5.315 4.527 0.002 0.000 0.318 221 F C 0.103 175.836 175.800 -0.112 0.000 1.155 221 F CA -1.000 56.820 58.000 -0.299 0.000 0.967 221 F CB 2.509 41.198 39.000 -0.519 0.000 1.236 221 F HN 0.960 nan 8.300 nan 0.000 0.455 222 G N 0.574 109.597 108.800 0.372 0.000 2.718 222 G HA2 0.651 4.613 3.960 0.002 0.000 0.295 222 G HA3 0.651 4.613 3.960 0.002 0.000 0.295 222 G C -1.773 173.338 174.900 0.353 0.000 1.421 222 G CA -0.879 44.459 45.100 0.397 0.000 0.902 222 G HN 0.470 nan 8.290 nan 0.000 0.501 223 T N 0.647 115.368 114.554 0.278 0.000 2.928 223 T HA 0.424 4.776 4.350 0.002 0.000 0.296 223 T C -1.586 173.416 174.700 0.504 0.000 1.000 223 T CA -0.294 62.012 62.100 0.344 0.000 0.989 223 T CB 1.372 70.381 68.868 0.234 0.000 1.005 223 T HN 0.500 nan 8.240 nan 0.000 0.442 224 Y N 2.669 123.224 120.300 0.424 0.000 2.330 224 Y HA 0.591 5.142 4.550 0.002 0.000 0.336 224 Y C -0.361 175.676 175.900 0.230 0.000 1.036 224 Y CA -0.417 57.910 58.100 0.380 0.000 1.125 224 Y CB 1.191 39.781 38.460 0.216 0.000 1.194 224 Y HN 0.572 nan 8.280 nan 0.000 0.469 225 T N 5.141 119.344 114.554 -0.585 0.000 2.841 225 T HA 0.598 4.950 4.350 0.002 0.000 0.285 225 T C -0.192 174.041 174.700 -0.778 0.000 0.991 225 T CA -0.609 61.197 62.100 -0.490 0.000 0.966 225 T CB 1.233 70.021 68.868 -0.133 0.000 0.962 225 T HN 0.951 nan 8.240 nan 0.000 0.438 226 G N 0.559 109.067 108.800 -0.487 0.000 2.416 226 G HA2 0.750 4.712 3.960 0.002 0.000 0.329 226 G HA3 0.750 4.712 3.960 0.002 0.000 0.329 226 G C -0.149 174.750 174.900 -0.002 0.000 1.173 226 G CA -0.769 44.236 45.100 -0.158 0.000 0.929 226 G HN 1.083 nan 8.290 nan 0.000 0.475 227 G N 1.395 110.224 108.800 0.048 0.000 2.462 227 G HA2 0.231 4.193 3.960 0.002 0.000 0.424 227 G HA3 0.231 4.193 3.960 0.002 0.000 0.424 227 G C 0.349 175.274 174.900 0.042 0.000 1.573 227 G CA 0.190 45.318 45.100 0.046 0.000 0.913 227 G HN 0.803 nan 8.290 nan 0.000 0.672 228 E N 0.888 121.107 120.200 0.033 0.000 2.347 228 E HA -0.066 4.285 4.350 0.002 0.000 0.196 228 E C 0.706 177.311 176.600 0.008 0.000 1.008 228 E CA 0.844 57.252 56.400 0.015 0.000 0.852 228 E CB 0.102 29.798 29.700 -0.006 0.000 0.783 228 E HN 0.351 nan 8.360 nan 0.000 0.505 229 N N 0.863 119.571 118.700 0.013 0.000 2.204 229 N HA 0.110 4.851 4.740 0.002 0.000 0.219 229 N C -0.480 175.041 175.510 0.018 0.000 1.151 229 N CA -0.097 52.960 53.050 0.011 0.000 0.867 229 N CB 1.294 39.785 38.487 0.007 0.000 1.043 229 N HN -0.052 nan 8.380 nan 0.000 0.516 230 V N 3.635 123.563 119.914 0.024 0.000 2.493 230 V HA 0.078 4.200 4.120 0.002 0.000 0.292 230 V C -2.034 174.079 176.094 0.031 0.000 1.016 230 V CA -0.795 61.520 62.300 0.024 0.000 1.097 230 V CB 0.510 32.345 31.823 0.019 0.000 0.947 230 V HN 0.021 nan 8.190 nan 0.000 0.479 231 P HA 0.262 nan 4.420 nan 0.000 0.282 231 P C -2.473 174.841 177.300 0.024 0.000 1.262 231 P CA -1.517 61.597 63.100 0.023 0.000 0.773 231 P CB 0.031 31.740 31.700 0.014 0.000 0.879 232 P HA 0.051 nan 4.420 nan 0.000 0.268 232 P C -0.786 176.493 177.300 -0.036 0.000 1.204 232 P CA 0.298 63.414 63.100 0.027 0.000 0.768 232 P CB 0.451 32.184 31.700 0.055 0.000 0.842 233 V N 4.906 124.766 119.914 -0.090 0.000 2.409 233 V HA 0.368 4.490 4.120 0.002 0.000 0.290 233 V C -0.015 175.877 176.094 -0.337 0.000 1.017 233 V CA -0.375 61.812 62.300 -0.189 0.000 0.841 233 V CB 1.282 33.019 31.823 -0.143 0.000 1.003 233 V HN 0.370 nan 8.190 nan 0.000 0.426 234 L N 5.198 126.184 121.223 -0.394 0.000 2.406 234 L HA 0.620 4.961 4.340 0.002 0.000 0.272 234 L C -0.614 176.017 176.870 -0.398 0.000 0.980 234 L CA -0.591 54.023 54.840 -0.378 0.000 0.831 234 L CB 1.888 43.817 42.059 -0.218 0.000 1.253 234 L HN 0.592 nan 8.230 nan 0.000 0.406 235 H N 4.624 123.646 119.070 -0.081 0.000 2.463 235 H HA 0.645 5.203 4.556 0.004 0.000 0.332 235 H C -0.448 174.840 175.328 -0.067 0.000 1.127 235 H CA -0.509 55.501 56.048 -0.063 0.000 1.238 235 H CB 2.581 32.308 29.762 -0.058 0.000 1.478 235 H HN 0.540 nan 8.280 nan 0.000 0.499 236 I N -0.817 119.792 120.570 0.065 0.000 2.647 236 I HA 0.693 4.864 4.170 0.002 0.000 0.295 236 I C -0.470 175.647 176.117 0.000 0.000 1.078 236 I CA -0.654 60.651 61.300 0.009 0.000 1.048 236 I CB 2.752 40.745 38.000 -0.011 0.000 1.239 236 I HN 0.467 nan 8.210 nan 0.000 0.421 237 T N 2.238 116.777 114.554 -0.024 0.000 2.770 237 T HA 0.276 4.627 4.350 0.002 0.000 0.323 237 T C -0.966 173.709 174.700 -0.043 0.000 1.683 237 T CA -0.564 61.517 62.100 -0.032 0.000 1.024 237 T CB 1.403 70.251 68.868 -0.034 0.000 1.557 237 T HN 0.932 nan 8.240 nan 0.000 0.494 238 N N 0.482 119.158 118.700 -0.040 0.000 2.234 238 N HA 0.119 4.860 4.740 0.002 0.000 0.227 238 N C 0.930 176.418 175.510 -0.036 0.000 1.151 238 N CA 0.439 53.465 53.050 -0.039 0.000 0.865 238 N CB 0.281 38.745 38.487 -0.039 0.000 1.066 238 N HN 0.638 nan 8.380 nan 0.000 0.515 239 T N -4.415 110.114 114.554 -0.040 0.000 3.044 239 T HA 0.515 4.866 4.350 0.002 0.000 0.260 239 T C 0.537 175.209 174.700 -0.046 0.000 1.019 239 T CA -0.262 61.814 62.100 -0.039 0.000 0.921 239 T CB 0.107 68.953 68.868 -0.036 0.000 1.053 239 T HN 0.252 nan 8.240 nan 0.000 0.533 240 A N 1.469 124.254 122.820 -0.058 0.000 2.260 240 A HA 0.666 4.987 4.320 0.002 0.000 0.308 240 A C -0.033 177.505 177.584 -0.077 0.000 1.254 240 A CA -0.469 51.526 52.037 -0.070 0.000 0.874 240 A CB 0.532 19.481 19.000 -0.085 0.000 1.153 240 A HN 0.340 nan 8.150 nan 0.000 0.527 241 T N 2.044 116.559 114.554 -0.066 0.000 2.841 241 T HA 0.556 4.907 4.350 0.002 0.000 0.283 241 T C -0.206 174.459 174.700 -0.058 0.000 1.000 241 T CA -0.235 61.830 62.100 -0.059 0.000 0.977 241 T CB 1.539 70.387 68.868 -0.033 0.000 0.979 241 T HN 0.550 nan 8.240 nan 0.000 0.446 242 T N 2.537 117.057 114.554 -0.057 0.000 2.794 242 T HA 0.492 4.844 4.350 0.002 0.000 0.280 242 T C 0.106 174.820 174.700 0.022 0.000 0.987 242 T CA -0.511 61.563 62.100 -0.044 0.000 0.993 242 T CB 0.997 69.816 68.868 -0.083 0.000 0.939 242 T HN 0.337 nan 8.240 nan 0.000 0.449 243 V N 5.014 124.950 119.914 0.037 0.000 2.465 243 V HA 0.272 4.393 4.120 0.002 0.000 0.279 243 V C 0.857 177.015 176.094 0.106 0.000 1.045 243 V CA -0.320 62.020 62.300 0.066 0.000 0.938 243 V CB 1.202 33.056 31.823 0.052 0.000 0.986 243 V HN 0.836 nan 8.190 nan 0.000 0.467 244 L N 4.746 126.035 121.223 0.110 0.000 2.693 244 L HA 0.321 4.662 4.340 0.002 0.000 0.235 244 L C 0.293 177.215 176.870 0.086 0.000 1.127 244 L CA 0.087 55.003 54.840 0.126 0.000 0.914 244 L CB 0.052 42.189 42.059 0.131 0.000 1.193 244 L HN 0.469 nan 8.230 nan 0.000 0.502 245 L N 0.888 122.154 121.223 0.071 0.000 2.426 245 L HA 0.115 4.456 4.340 0.002 0.000 0.271 245 L C 0.260 177.154 176.870 0.040 0.000 1.169 245 L CA -0.479 54.392 54.840 0.051 0.000 0.836 245 L CB 0.204 42.291 42.059 0.047 0.000 1.112 245 L HN 0.142 nan 8.230 nan 0.000 0.465 246 D N 1.010 121.425 120.400 0.025 0.000 2.478 246 D HA 0.062 4.703 4.640 0.002 0.000 0.274 246 D C 0.679 176.986 176.300 0.011 0.000 1.234 246 D CA -0.556 53.451 54.000 0.011 0.000 1.069 246 D CB 0.418 41.217 40.800 -0.001 0.000 1.113 246 D HN 0.417 nan 8.370 nan 0.000 0.571 247 E N -0.770 119.432 120.200 0.004 0.000 2.331 247 E HA -0.167 4.184 4.350 0.002 0.000 0.199 247 E C 1.352 177.956 176.600 0.007 0.000 1.008 247 E CA 1.114 57.518 56.400 0.006 0.000 0.843 247 E CB -0.588 29.113 29.700 0.001 0.000 0.761 247 E HN 0.462 nan 8.360 nan 0.000 0.507 248 Q N -0.491 119.312 119.800 0.006 0.000 2.356 248 Q HA 0.234 4.576 4.340 0.002 0.000 0.205 248 Q C 0.983 176.989 176.000 0.009 0.000 0.901 248 Q CA 0.649 56.456 55.803 0.006 0.000 0.938 248 Q CB 0.660 29.400 28.738 0.002 0.000 1.081 248 Q HN 0.381 nan 8.270 nan 0.000 0.517 249 G N 0.757 109.566 108.800 0.014 0.000 2.149 249 G HA2 -0.215 3.747 3.960 0.002 0.000 0.235 249 G HA3 -0.215 3.747 3.960 0.002 0.000 0.235 249 G C -0.148 174.763 174.900 0.019 0.000 1.018 249 G CA 0.205 45.317 45.100 0.019 0.000 0.728 249 G HN 0.187 nan 8.290 nan 0.000 0.508 250 V N 0.242 120.166 119.914 0.017 0.000 2.448 250 V HA 0.820 4.941 4.120 0.002 0.000 0.295 250 V C 1.033 177.142 176.094 0.025 0.000 1.025 250 V CA -0.150 62.160 62.300 0.017 0.000 0.859 250 V CB 1.562 33.390 31.823 0.009 0.000 0.988 250 V HN 0.713 nan 8.190 nan 0.000 0.431 251 G N 4.516 113.336 108.800 0.034 0.000 2.547 251 G HA2 0.587 4.548 3.960 0.002 0.000 0.291 251 G HA3 0.587 4.548 3.960 0.002 0.000 0.291 251 G C -2.851 172.075 174.900 0.044 0.000 1.211 251 G CA -1.712 43.416 45.100 0.046 0.000 0.950 251 G HN 0.543 nan 8.290 nan 0.000 0.504 252 P HA 0.091 nan 4.420 nan 0.000 0.262 252 P C -0.450 176.886 177.300 0.061 0.000 1.182 252 P CA 0.356 63.487 63.100 0.051 0.000 0.761 252 P CB 0.452 32.188 31.700 0.060 0.000 0.795 253 L N 3.953 125.208 121.223 0.053 0.000 2.272 253 L HA 0.314 4.655 4.340 0.002 0.000 0.289 253 L C -0.074 176.843 176.870 0.078 0.000 1.032 253 L CA -0.701 54.176 54.840 0.061 0.000 0.810 253 L CB 0.928 43.008 42.059 0.034 0.000 1.205 253 L HN 0.346 nan 8.230 nan 0.000 0.422 254 C N 3.692 123.060 119.300 0.113 0.000 2.289 254 C HA 0.188 4.649 4.460 0.002 0.000 0.340 254 C C 0.786 175.844 174.990 0.112 0.000 1.152 254 C CA -0.996 58.096 59.018 0.125 0.000 1.650 254 C CB -1.099 26.733 27.740 0.153 0.000 2.203 254 C HN 0.666 nan 8.230 nan 0.000 0.511 255 K N 2.452 122.909 120.400 0.096 0.000 2.350 255 K HA 0.392 4.713 4.320 0.002 0.000 0.279 255 K C 0.954 177.605 176.600 0.085 0.000 1.027 255 K CA 0.512 56.844 56.287 0.076 0.000 0.969 255 K CB 0.449 32.984 32.500 0.058 0.000 0.954 255 K HN 0.842 nan 8.250 nan 0.000 0.474 256 A N 3.416 126.275 122.820 0.065 0.000 2.826 256 A HA -0.211 4.111 4.320 0.002 0.000 0.274 256 A C -0.148 177.477 177.584 0.067 0.000 1.443 256 A CA 0.985 53.057 52.037 0.059 0.000 0.833 256 A CB -1.897 17.138 19.000 0.059 0.000 1.023 256 A HN 1.022 nan 8.150 nan 0.000 0.600 257 D N -1.554 118.904 120.400 0.096 0.000 2.708 257 D HA -0.143 4.498 4.640 0.002 0.000 0.236 257 D C -0.049 176.285 176.300 0.056 0.000 1.146 257 D CA 1.725 55.805 54.000 0.133 0.000 0.662 257 D CB -1.639 39.243 40.800 0.136 0.000 1.059 257 D HN 0.841 nan 8.370 nan 0.000 0.428 258 S N -0.113 115.610 115.700 0.038 0.000 2.502 258 S HA 0.632 5.103 4.470 0.002 0.000 0.304 258 S C -0.434 174.131 174.600 -0.058 0.000 1.097 258 S CA -0.777 57.386 58.200 -0.062 0.000 1.045 258 S CB 2.498 65.654 63.200 -0.074 0.000 1.019 258 S HN 0.248 nan 8.310 nan 0.000 0.481 259 L N 3.867 124.984 121.223 -0.176 0.000 2.313 259 L HA 0.598 4.940 4.340 0.002 0.000 0.283 259 L C -1.842 174.877 176.870 -0.253 0.000 1.013 259 L CA -0.348 54.415 54.840 -0.128 0.000 0.816 259 L CB 0.525 42.502 42.059 -0.137 0.000 1.236 259 L HN 0.616 nan 8.230 nan 0.000 0.419 260 Y N 4.420 124.664 120.300 -0.092 0.000 2.328 260 Y HA 0.597 5.148 4.550 0.002 0.000 0.337 260 Y C 0.008 175.806 175.900 -0.170 0.000 1.008 260 Y CA -0.510 57.522 58.100 -0.114 0.000 1.129 260 Y CB 1.875 40.286 38.460 -0.081 0.000 1.185 260 Y HN 0.481 nan 8.280 nan 0.000 0.476 261 V N 0.211 120.034 119.914 -0.150 0.000 2.540 261 V HA 0.849 4.971 4.120 0.002 0.000 0.302 261 V C -0.549 175.433 176.094 -0.187 0.000 1.035 261 V CA -0.657 61.409 62.300 -0.389 0.000 0.873 261 V CB 1.511 32.678 31.823 -1.093 0.000 0.992 261 V HN 0.675 nan 8.190 nan 0.000 0.428 262 S N 2.607 118.305 115.700 -0.003 0.000 2.568 262 S HA 1.024 5.495 4.470 0.002 0.000 0.293 262 S C -0.214 174.643 174.600 0.429 0.000 1.089 262 S CA -0.240 58.099 58.200 0.232 0.000 0.945 262 S CB 1.830 65.208 63.200 0.296 0.000 1.077 262 S HN 1.882 nan 8.310 nan 0.000 0.485 263 A N 1.088 124.218 122.820 0.516 0.000 2.594 263 A HA 0.738 5.059 4.320 0.002 0.000 0.296 263 A C -1.786 176.050 177.584 0.420 0.000 1.061 263 A CA -0.624 51.731 52.037 0.530 0.000 0.689 263 A CB 1.093 20.381 19.000 0.480 0.000 1.280 263 A HN 0.686 nan 8.150 nan 0.000 0.406 264 V N 1.568 121.692 119.914 0.350 0.000 2.686 264 V HA 0.596 4.717 4.120 0.002 0.000 0.306 264 V C -1.264 174.829 176.094 -0.001 0.000 1.065 264 V CA -0.589 61.764 62.300 0.088 0.000 0.894 264 V CB 2.210 34.006 31.823 -0.044 0.000 1.004 264 V HN 0.871 nan 8.190 nan 0.000 0.424 265 D N 4.469 124.842 120.400 -0.044 0.000 2.735 265 D HA 0.341 4.983 4.640 0.002 0.000 0.291 265 D C -0.296 175.875 176.300 -0.215 0.000 1.205 265 D CA -0.072 53.835 54.000 -0.155 0.000 0.777 265 D CB 1.402 42.251 40.800 0.082 0.000 1.234 265 D HN 0.403 nan 8.370 nan 0.000 0.520 266 I N 1.216 121.613 120.570 -0.287 0.000 2.406 266 I HA 0.024 4.195 4.170 0.002 0.000 0.293 266 I C 1.517 177.541 176.117 -0.156 0.000 1.101 266 I CA -0.297 60.907 61.300 -0.161 0.000 1.334 266 I CB 0.732 38.610 38.000 -0.203 0.000 1.421 266 I HN 0.251 nan 8.210 nan 0.000 0.513 267 C N 4.772 124.103 119.300 0.051 0.000 2.495 267 C HA 0.324 4.786 4.460 0.002 0.000 0.275 267 C C 1.368 176.490 174.990 0.221 0.000 1.392 267 C CA 0.644 59.776 59.018 0.189 0.000 1.766 267 C CB -1.257 26.604 27.740 0.202 0.000 1.933 267 C HN 1.072 nan 8.230 nan 0.000 0.519 268 G N -0.570 108.395 108.800 0.275 0.000 2.332 268 G HA2 0.233 4.195 3.960 0.002 0.000 0.265 268 G HA3 0.233 4.195 3.960 0.002 0.000 0.265 268 G C -1.783 173.308 174.900 0.319 0.000 1.329 268 G CA -0.818 44.465 45.100 0.304 0.000 0.949 268 G HN 0.096 nan 8.290 nan 0.000 0.476 269 L N 0.441 121.747 121.223 0.140 0.000 2.329 269 L HA 0.655 4.996 4.340 0.002 0.000 0.279 269 L C -0.564 176.355 176.870 0.081 0.000 1.014 269 L CA -0.758 54.088 54.840 0.010 0.000 0.814 269 L CB 1.894 43.843 42.059 -0.183 0.000 1.257 269 L HN 0.542 nan 8.230 nan 0.000 0.424 270 F N 1.915 121.844 119.950 -0.035 0.000 2.411 270 F HA 0.353 4.882 4.527 0.002 0.000 0.350 270 F C 0.150 175.917 175.800 -0.054 0.000 1.114 270 F CA -0.162 57.822 58.000 -0.027 0.000 1.135 270 F CB 1.185 40.181 39.000 -0.006 0.000 1.120 270 F HN 0.320 nan 8.300 nan 0.000 0.495 271 T N 6.514 120.587 114.554 -0.802 0.000 2.743 271 T HA 0.235 4.586 4.350 0.002 0.000 0.292 271 T C -0.122 174.063 174.700 -0.858 0.000 0.972 271 T CA -0.744 60.988 62.100 -0.613 0.000 0.967 271 T CB 0.208 68.859 68.868 -0.361 0.000 0.926 271 T HN 0.518 nan 8.240 nan 0.000 0.459 272 N N 1.754 120.170 118.700 -0.474 0.000 2.399 272 N HA 0.076 4.818 4.740 0.002 0.000 0.250 272 N C 1.514 176.919 175.510 -0.176 0.000 1.272 272 N CA -0.057 52.846 53.050 -0.245 0.000 0.928 272 N CB 0.856 39.328 38.487 -0.025 0.000 1.158 272 N HN 0.483 nan 8.380 nan 0.000 0.463 273 T N 0.124 114.624 114.554 -0.091 0.000 2.721 273 T HA -0.196 4.155 4.350 0.002 0.000 0.268 273 T C 1.926 176.590 174.700 -0.060 0.000 1.038 273 T CA 2.042 64.104 62.100 -0.065 0.000 1.145 273 T CB -0.253 68.600 68.868 -0.025 0.000 0.858 273 T HN 0.700 nan 8.240 nan 0.000 0.459 274 S N 0.221 115.892 115.700 -0.049 0.000 2.461 274 S HA 0.299 4.771 4.470 0.002 0.000 0.228 274 S C 1.987 176.554 174.600 -0.055 0.000 1.005 274 S CA 0.873 59.048 58.200 -0.042 0.000 0.942 274 S CB -0.180 63.004 63.200 -0.027 0.000 0.776 274 S HN 0.805 nan 8.310 nan 0.000 0.514 275 G N 0.988 109.740 108.800 -0.080 0.000 2.231 275 G HA2 -0.205 3.756 3.960 0.002 0.000 0.206 275 G HA3 -0.205 3.756 3.960 0.002 0.000 0.206 275 G C 0.272 175.115 174.900 -0.094 0.000 0.996 275 G CA -0.003 45.043 45.100 -0.089 0.000 0.645 275 G HN 1.148 nan 8.290 nan 0.000 0.498 276 T N -0.576 113.932 114.554 -0.076 0.000 2.926 276 T HA 0.601 4.953 4.350 0.002 0.000 0.307 276 T C -0.034 174.613 174.700 -0.087 0.000 1.059 276 T CA 0.310 62.369 62.100 -0.068 0.000 1.122 276 T CB 1.945 70.792 68.868 -0.035 0.000 0.972 276 T HN 0.494 nan 8.240 nan 0.000 0.545 277 Q N 1.159 120.899 119.800 -0.099 0.000 2.413 277 Q HA 0.497 4.838 4.340 0.002 0.000 0.276 277 Q C -0.881 175.052 176.000 -0.112 0.000 1.099 277 Q CA -1.030 54.699 55.803 -0.124 0.000 0.814 277 Q CB 2.453 31.072 28.738 -0.198 0.000 1.379 277 Q HN 0.850 nan 8.270 nan 0.000 0.436 278 Q N 0.395 120.161 119.800 -0.056 0.000 2.340 278 Q HA 0.348 4.689 4.340 0.002 0.000 0.276 278 Q C -1.394 174.612 176.000 0.010 0.000 1.048 278 Q CA -0.851 54.925 55.803 -0.044 0.000 0.832 278 Q CB 1.268 30.056 28.738 0.084 0.000 1.373 278 Q HN 0.540 nan 8.270 nan 0.000 0.409 279 W N 1.723 123.076 121.300 0.088 0.000 2.231 279 W HA 0.175 4.836 4.660 0.003 0.000 0.341 279 W C 0.447 177.013 176.519 0.078 0.000 1.298 279 W CA 0.191 57.584 57.345 0.080 0.000 1.266 279 W CB 0.448 29.945 29.460 0.062 0.000 1.172 279 W HN 0.539 nan 8.180 nan 0.000 0.568 280 K N 2.120 122.731 120.400 0.352 0.000 2.221 280 K HA 0.720 5.041 4.320 0.002 0.000 0.258 280 K C -0.157 176.545 176.600 0.171 0.000 0.944 280 K CA -0.458 55.954 56.287 0.208 0.000 0.823 280 K CB 1.319 33.921 32.500 0.169 0.000 1.113 280 K HN 0.511 nan 8.250 nan 0.000 0.431 281 G N 2.790 111.659 108.800 0.115 0.000 2.569 281 G HA2 0.717 4.678 3.960 0.002 0.000 0.300 281 G HA3 0.717 4.678 3.960 0.002 0.000 0.300 281 G C -1.591 173.358 174.900 0.081 0.000 1.269 281 G CA -0.760 44.391 45.100 0.085 0.000 0.959 281 G HN 0.508 nan 8.290 nan 0.000 0.478 282 L N 0.509 121.785 121.223 0.089 0.000 2.371 282 L HA 0.465 4.806 4.340 0.002 0.000 0.262 282 L C -2.327 174.607 176.870 0.106 0.000 1.006 282 L CA -2.073 52.822 54.840 0.091 0.000 0.818 282 L CB 3.160 45.276 42.059 0.096 0.000 1.354 282 L HN 0.310 nan 8.230 nan 0.000 0.415 283 P HA 0.223 nan 4.420 nan 0.000 0.273 283 P C -1.366 176.031 177.300 0.161 0.000 1.250 283 P CA -0.441 62.752 63.100 0.156 0.000 0.793 283 P CB 0.556 32.362 31.700 0.176 0.000 1.011 284 R N 0.715 121.326 120.500 0.185 0.000 2.621 284 R HA 0.437 4.779 4.340 0.002 0.000 0.284 284 R C -1.659 174.665 176.300 0.041 0.000 0.998 284 R CA -0.807 55.330 56.100 0.060 0.000 0.895 284 R CB 0.919 31.214 30.300 -0.009 0.000 1.195 284 R HN 0.497 nan 8.270 nan 0.000 0.450 285 Y N 4.086 124.201 120.300 -0.308 0.000 2.361 285 Y HA 0.550 5.101 4.550 0.002 0.000 0.332 285 Y C -1.601 173.921 175.900 -0.630 0.000 1.101 285 Y CA -0.515 57.297 58.100 -0.480 0.000 1.137 285 Y CB 0.966 39.082 38.460 -0.573 0.000 1.207 285 Y HN 0.493 nan 8.280 nan 0.000 0.463 286 F N 4.416 123.680 119.950 -1.144 0.000 2.551 286 F HA 0.508 5.036 4.527 0.002 0.000 0.316 286 F C -0.600 174.498 175.800 -1.169 0.000 1.089 286 F CA -1.066 56.396 58.000 -0.896 0.000 0.915 286 F CB 2.143 40.861 39.000 -0.470 0.000 1.186 286 F HN 0.329 nan 8.300 nan 0.000 0.456 287 K N 3.917 124.013 120.400 -0.506 0.000 2.690 287 K HA 0.586 4.907 4.320 0.002 0.000 0.243 287 K C -1.949 174.575 176.600 -0.128 0.000 0.982 287 K CA -0.360 55.743 56.287 -0.308 0.000 0.955 287 K CB 0.949 33.349 32.500 -0.167 0.000 1.185 287 K HN 0.604 nan 8.250 nan 0.000 0.467 288 I N 2.313 122.825 120.570 -0.096 0.000 2.412 288 I HA 0.266 4.438 4.170 0.002 0.000 0.296 288 I C 0.005 176.102 176.117 -0.033 0.000 0.987 288 I CA -0.356 60.917 61.300 -0.043 0.000 1.180 288 I CB 2.180 40.154 38.000 -0.043 0.000 1.340 288 I HN 0.393 nan 8.210 nan 0.000 0.455 289 T N 6.882 121.447 114.554 0.018 0.000 2.794 289 T HA 0.754 5.105 4.350 0.002 0.000 0.280 289 T C -0.456 174.303 174.700 0.098 0.000 0.987 289 T CA -0.407 61.736 62.100 0.071 0.000 0.993 289 T CB 0.689 69.631 68.868 0.124 0.000 0.939 289 T HN 0.155 nan 8.240 nan 0.000 0.449 290 L N 3.160 124.438 121.223 0.091 0.000 2.354 290 L HA 0.745 5.086 4.340 0.002 0.000 0.264 290 L C 0.165 177.137 176.870 0.170 0.000 1.008 290 L CA -1.017 53.892 54.840 0.116 0.000 0.819 290 L CB 1.807 43.887 42.059 0.035 0.000 1.339 290 L HN 0.613 nan 8.230 nan 0.000 0.420 291 R N -0.095 120.472 120.500 0.111 0.000 2.854 291 R HA 0.691 5.033 4.340 0.002 0.000 0.271 291 R C -1.226 175.051 176.300 -0.038 0.000 0.994 291 R CA -1.058 54.955 56.100 -0.146 0.000 0.945 291 R CB 1.574 31.565 30.300 -0.516 0.000 1.194 291 R HN 0.368 nan 8.270 nan 0.000 0.476 292 K N 1.600 121.838 120.400 -0.271 0.000 2.297 292 K HA 0.234 4.556 4.320 0.002 0.000 0.286 292 K C -0.359 176.092 176.600 -0.249 0.000 1.053 292 K CA -0.321 55.720 56.287 -0.409 0.000 0.940 292 K CB 1.251 33.439 32.500 -0.519 0.000 1.019 292 K HN 0.366 nan 8.250 nan 0.000 0.475 293 R N 1.425 121.804 120.500 -0.202 0.000 2.599 293 R HA 0.194 4.535 4.340 0.002 0.000 0.295 293 R C -0.751 175.471 176.300 -0.130 0.000 0.963 293 R CA -0.438 55.583 56.100 -0.132 0.000 0.883 293 R CB 1.981 32.233 30.300 -0.079 0.000 1.171 293 R HN 0.594 nan 8.270 nan 0.000 0.450 294 S N 2.406 118.044 115.700 -0.103 0.000 2.548 294 S HA 0.418 4.890 4.470 0.002 0.000 0.277 294 S C -0.251 174.310 174.600 -0.065 0.000 1.315 294 S CA -0.546 57.602 58.200 -0.088 0.000 1.050 294 S CB 0.529 63.686 63.200 -0.073 0.000 0.918 294 S HN 0.382 nan 8.310 nan 0.000 0.497 295 V N 2.401 122.279 119.914 -0.060 0.000 3.160 295 V HA 0.705 4.827 4.120 0.002 0.000 0.310 295 V C -0.985 175.086 176.094 -0.038 0.000 1.181 295 V CA -1.263 61.011 62.300 -0.043 0.000 1.047 295 V CB 1.797 33.597 31.823 -0.038 0.000 1.068 295 V HN 0.644 nan 8.190 nan 0.000 0.441 296 K N 2.860 123.243 120.400 -0.029 0.000 2.227 296 K HA 0.466 4.787 4.320 0.002 0.000 0.280 296 K C -0.547 176.040 176.600 -0.022 0.000 1.041 296 K CA -0.128 56.144 56.287 -0.025 0.000 0.905 296 K CB 1.340 33.828 32.500 -0.020 0.000 1.068 296 K HN 0.867 nan 8.250 nan 0.000 0.470 297 N N 0.000 118.687 118.700 -0.022 0.000 1.763 297 N HA 0.000 4.741 4.740 0.002 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667