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 1hg2_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSAVSKTVCK ATTHEIMGPK KKHLDYLIQC TNEMNVNIPQ LADSLFERTT DATA SEQUENCE NSSWVVVFKS LITTHHLMVY GNERFIQYLA SRNTLFNLSN FLDKSGLQGY DATA SEQUENCE DMSTFIRRYS RYLNEKAVSY RQVAFDFTKV KRGADGVMRT MNTEKLLKTV DATA SEQUENCE PIIQNQMDAL LDFNVNSNEL TNGVINAAFM LLFKDAIRLF AAYNEGIINL DATA SEQUENCE LEKYFDMKKN QCKEGLDIYK KFLTRMTRIS EFLKVAEQVG IDRGDIPDLS DATA SEQUENCE QAPSSLLDAL EQH 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 19 G C 0.000 174.919 174.900 0.032 0.000 0.946 19 G CA 0.000 45.119 45.100 0.032 0.000 0.502 20 S N 0.764 116.478 115.700 0.025 0.000 2.374 20 S HA -0.070 4.400 4.470 0.001 0.000 0.227 20 S C 2.635 177.244 174.600 0.016 0.000 1.037 20 S CA 2.658 60.868 58.200 0.016 0.000 1.024 20 S CB -0.617 62.589 63.200 0.009 0.000 0.861 20 S HN 1.230 nan 8.310 nan 0.000 0.456 21 A N 0.379 123.221 122.820 0.037 0.000 1.933 21 A HA -0.005 4.316 4.320 0.001 0.000 0.218 21 A C 2.277 179.912 177.584 0.084 0.000 1.175 21 A CA 1.648 53.712 52.037 0.045 0.000 0.628 21 A CB -0.764 18.302 19.000 0.110 0.000 0.814 21 A HN 0.443 nan 8.150 nan 0.000 0.444 22 V N -0.410 119.582 119.914 0.130 0.000 2.358 22 V HA -0.184 3.937 4.120 0.001 0.000 0.246 22 V C 2.822 178.955 176.094 0.064 0.000 1.047 22 V CA 2.242 64.628 62.300 0.143 0.000 1.035 22 V CB -0.741 31.140 31.823 0.096 0.000 0.658 22 V HN 0.683 nan 8.190 nan 0.000 0.452 23 S N -0.425 115.295 115.700 0.034 0.000 2.383 23 S HA -0.214 4.256 4.470 0.001 0.000 0.227 23 S C 2.064 176.652 174.600 -0.019 0.000 1.026 23 S CA 1.610 59.817 58.200 0.013 0.000 0.981 23 S CB -0.211 62.998 63.200 0.015 0.000 0.818 23 S HN 0.604 nan 8.310 nan 0.000 0.472 24 K N -0.027 120.349 120.400 -0.039 0.000 2.097 24 K HA -0.028 4.293 4.320 0.001 0.000 0.205 24 K C 2.202 178.714 176.600 -0.147 0.000 1.050 24 K CA 1.707 57.943 56.287 -0.085 0.000 0.938 24 K CB -0.415 32.027 32.500 -0.096 0.000 0.718 24 K HN 0.364 nan 8.250 nan 0.000 0.442 25 T N 0.924 115.390 114.554 -0.145 0.000 2.821 25 T HA -0.081 4.269 4.350 0.001 0.000 0.267 25 T C 1.968 176.580 174.700 -0.147 0.000 1.046 25 T CA 0.860 62.836 62.100 -0.207 0.000 1.139 25 T CB -0.083 68.710 68.868 -0.125 0.000 0.871 25 T HN -0.062 nan 8.240 nan 0.000 0.454 26 V N 1.004 120.881 119.914 -0.062 0.000 2.287 26 V HA -0.228 3.892 4.120 0.001 0.000 0.248 26 V C 2.812 178.865 176.094 -0.069 0.000 1.053 26 V CA 1.485 63.762 62.300 -0.039 0.000 1.027 26 V CB -0.757 31.064 31.823 -0.003 0.000 0.646 26 V HN 0.599 nan 8.190 nan 0.000 0.447 27 C N -0.273 118.978 119.300 -0.083 0.000 2.429 27 C HA -0.150 4.311 4.460 0.001 0.000 0.277 27 C C 2.702 177.615 174.990 -0.129 0.000 1.262 27 C CA 0.957 59.923 59.018 -0.086 0.000 1.733 27 C CB -1.024 26.676 27.740 -0.066 0.000 2.010 27 C HN 0.541 nan 8.230 nan 0.000 0.483 28 K N 1.038 121.301 120.400 -0.229 0.000 2.211 28 K HA -0.024 4.297 4.320 0.001 0.000 0.203 28 K C 2.101 178.571 176.600 -0.217 0.000 1.050 28 K CA 1.310 57.401 56.287 -0.326 0.000 0.945 28 K CB -0.227 31.813 32.500 -0.766 0.000 0.732 28 K HN 0.482 nan 8.250 nan 0.000 0.451 29 A N 1.294 124.017 122.820 -0.162 0.000 2.066 29 A HA -0.070 4.251 4.320 0.001 0.000 0.218 29 A C 1.653 179.218 177.584 -0.032 0.000 1.157 29 A CA 1.446 53.471 52.037 -0.021 0.000 0.670 29 A CB -0.291 18.708 19.000 -0.002 0.000 0.804 29 A HN 0.356 nan 8.150 nan 0.000 0.453 30 T N -1.363 113.153 114.554 -0.064 0.000 3.355 30 T HA 0.309 4.660 4.350 0.001 0.000 0.276 30 T C 0.439 175.060 174.700 -0.132 0.000 1.003 30 T CA 0.233 62.283 62.100 -0.084 0.000 0.943 30 T CB -0.927 67.898 68.868 -0.072 0.000 1.158 30 T HN 0.399 nan 8.240 nan 0.000 0.513 31 T N -0.718 113.774 114.554 -0.103 0.000 2.748 31 T HA 0.127 4.478 4.350 0.001 0.000 0.304 31 T C 0.942 175.540 174.700 -0.169 0.000 1.041 31 T CA -0.093 61.947 62.100 -0.100 0.000 1.033 31 T CB 0.327 69.181 68.868 -0.023 0.000 0.995 31 T HN 0.378 nan 8.240 nan 0.000 0.536 32 H N -0.857 118.163 119.070 -0.082 0.000 2.543 32 H HA 0.115 4.672 4.556 0.001 0.000 0.286 32 H C 1.132 176.384 175.328 -0.127 0.000 1.037 32 H CA 0.945 56.922 56.048 -0.118 0.000 1.250 32 H CB -0.100 29.612 29.762 -0.084 0.000 1.373 32 H HN 0.754 nan 8.280 nan 0.000 0.580 33 E N 1.314 121.515 120.200 0.002 0.000 2.413 33 E HA -0.040 4.311 4.350 0.001 0.000 0.263 33 E C -0.266 176.293 176.600 -0.068 0.000 1.015 33 E CA -0.169 56.220 56.400 -0.018 0.000 0.916 33 E CB 0.483 30.178 29.700 -0.008 0.000 0.947 33 E HN 0.363 nan 8.360 nan 0.000 0.440 34 I N 7.099 127.644 120.570 -0.042 0.000 2.204 34 I HA 0.132 4.303 4.170 0.001 0.000 0.291 34 I C -0.037 176.071 176.117 -0.014 0.000 1.153 34 I CA -0.025 61.254 61.300 -0.036 0.000 1.546 34 I CB -0.905 37.127 38.000 0.052 0.000 1.490 34 I HN 0.449 nan 8.210 nan 0.000 0.697 35 M N 0.686 120.258 119.600 -0.046 0.000 2.773 35 M HA 0.703 5.184 4.480 0.001 0.000 0.270 35 M C -0.070 176.189 176.300 -0.068 0.000 1.238 35 M CA -0.826 54.449 55.300 -0.043 0.000 0.832 35 M CB 1.150 33.729 32.600 -0.034 0.000 1.672 35 M HN 0.071 nan 8.290 nan 0.000 0.480 36 G N 0.653 109.410 108.800 -0.072 0.000 2.699 36 G HA2 0.513 4.474 3.960 0.001 0.000 0.246 36 G HA3 0.513 4.474 3.960 0.001 0.000 0.246 36 G C -2.794 172.066 174.900 -0.067 0.000 1.219 36 G CA -1.010 44.042 45.100 -0.080 0.000 0.866 36 G HN 0.534 nan 8.290 nan 0.000 0.572 37 P HA 0.110 nan 4.420 nan 0.000 0.266 37 P C -0.124 177.132 177.300 -0.073 0.000 1.195 37 P CA 0.147 63.221 63.100 -0.043 0.000 0.768 37 P CB 0.520 32.192 31.700 -0.048 0.000 0.838 38 K N 2.276 122.648 120.400 -0.047 0.000 2.326 38 K HA 0.034 4.355 4.320 0.001 0.000 0.275 38 K C 1.465 177.961 176.600 -0.173 0.000 1.018 38 K CA -0.258 55.950 56.287 -0.131 0.000 0.962 38 K CB 0.541 32.911 32.500 -0.217 0.000 0.953 38 K HN 0.380 nan 8.250 nan 0.000 0.475 39 K N 3.344 123.638 120.400 -0.176 0.000 2.089 39 K HA -0.270 4.051 4.320 0.001 0.000 0.210 39 K C 1.685 178.192 176.600 -0.154 0.000 1.048 39 K CA 2.121 58.308 56.287 -0.167 0.000 0.926 39 K CB 0.070 32.491 32.500 -0.133 0.000 0.714 39 K HN 0.564 nan 8.250 nan 0.000 0.448 40 K N -0.875 119.389 120.400 -0.227 0.000 2.097 40 K HA -0.180 4.140 4.320 0.001 0.000 0.206 40 K C 1.779 178.310 176.600 -0.115 0.000 1.049 40 K CA 1.532 57.698 56.287 -0.202 0.000 0.933 40 K CB -0.374 31.965 32.500 -0.270 0.000 0.717 40 K HN 0.249 nan 8.250 nan 0.000 0.442 41 H N 1.312 120.359 119.070 -0.038 0.000 2.326 41 H HA 0.026 4.582 4.556 0.001 0.000 0.301 41 H C 2.295 177.632 175.328 0.014 0.000 1.081 41 H CA 1.310 57.344 56.048 -0.023 0.000 1.334 41 H CB -0.426 29.304 29.762 -0.054 0.000 1.385 41 H HN 0.128 nan 8.280 nan 0.000 0.504 42 L N 0.554 121.808 121.223 0.052 0.000 2.042 42 L HA -0.190 4.150 4.340 0.001 0.000 0.210 42 L C 2.111 179.009 176.870 0.047 0.000 1.076 42 L CA 1.325 56.160 54.840 -0.009 0.000 0.749 42 L CB -0.310 41.601 42.059 -0.246 0.000 0.893 42 L HN 0.127 nan 8.230 nan 0.000 0.432 43 D N -1.004 119.416 120.400 0.034 0.000 2.144 43 D HA -0.228 4.413 4.640 0.001 0.000 0.199 43 D C 1.913 178.258 176.300 0.075 0.000 0.984 43 D CA 1.182 55.206 54.000 0.041 0.000 0.834 43 D CB -0.197 40.611 40.800 0.014 0.000 0.955 43 D HN 0.319 nan 8.370 nan 0.000 0.465 44 Y N 1.262 121.564 120.300 0.002 0.000 2.181 44 Y HA -0.138 4.412 4.550 0.001 0.000 0.288 44 Y C 2.147 178.045 175.900 -0.004 0.000 1.146 44 Y CA 1.254 59.359 58.100 0.008 0.000 1.164 44 Y CB -0.237 38.243 38.460 0.033 0.000 0.982 44 Y HN -0.087 nan 8.280 nan 0.000 0.515 45 L N -0.525 120.779 121.223 0.136 0.000 2.083 45 L HA -0.228 4.113 4.340 0.001 0.000 0.209 45 L C 2.356 179.176 176.870 -0.083 0.000 1.083 45 L CA 1.271 56.118 54.840 0.011 0.000 0.752 45 L CB -0.556 41.516 42.059 0.023 0.000 0.899 45 L HN 0.265 nan 8.230 nan 0.000 0.433 46 I N -0.362 120.182 120.570 -0.043 0.000 2.226 46 I HA -0.301 3.869 4.170 0.001 0.000 0.245 46 I C 2.707 178.774 176.117 -0.083 0.000 1.100 46 I CA 1.114 62.385 61.300 -0.048 0.000 1.374 46 I CB -0.150 37.856 38.000 0.010 0.000 1.057 46 I HN 0.315 nan 8.210 nan 0.000 0.413 47 Q N 0.574 120.303 119.800 -0.118 0.000 2.119 47 Q HA -0.179 4.161 4.340 0.001 0.000 0.201 47 Q C 2.307 178.194 176.000 -0.187 0.000 0.972 47 Q CA 1.947 57.658 55.803 -0.153 0.000 0.847 47 Q CB -0.503 28.111 28.738 -0.206 0.000 0.903 47 Q HN 0.521 nan 8.270 nan 0.000 0.433 48 C N 0.015 119.166 119.300 -0.248 0.000 2.413 48 C HA -0.161 4.300 4.460 0.001 0.000 0.276 48 C C 2.730 177.656 174.990 -0.107 0.000 1.248 48 C CA 1.679 60.578 59.018 -0.197 0.000 1.742 48 C CB -1.575 26.061 27.740 -0.174 0.000 2.017 48 C HN 0.811 nan 8.230 nan 0.000 0.481 49 T N -1.471 113.025 114.554 -0.095 0.000 2.995 49 T HA -0.096 4.255 4.350 0.001 0.000 0.269 49 T C 1.080 175.766 174.700 -0.024 0.000 1.091 49 T CA 1.662 63.735 62.100 -0.045 0.000 1.128 49 T CB -0.770 68.062 68.868 -0.061 0.000 0.891 49 T HN 0.640 nan 8.240 nan 0.000 0.492 50 N N 1.003 119.677 118.700 -0.042 0.000 2.461 50 N HA 0.058 4.798 4.740 0.001 0.000 0.188 50 N C -0.201 175.290 175.510 -0.030 0.000 1.134 50 N CA 0.175 53.208 53.050 -0.027 0.000 0.878 50 N CB 0.217 38.688 38.487 -0.027 0.000 0.972 50 N HN 0.441 nan 8.380 nan 0.000 0.456 51 E N 0.610 120.784 120.200 -0.043 0.000 2.146 51 E HA 0.112 4.463 4.350 0.001 0.000 0.282 51 E C 0.506 177.091 176.600 -0.025 0.000 0.989 51 E CA -0.135 56.242 56.400 -0.039 0.000 0.799 51 E CB 1.300 30.967 29.700 -0.055 0.000 1.088 51 E HN 0.275 nan 8.360 nan 0.000 0.397 52 M N 1.911 121.501 119.600 -0.016 0.000 2.435 52 M HA -0.167 4.313 4.480 0.001 0.000 0.262 52 M C 0.948 177.241 176.300 -0.012 0.000 1.065 52 M CA 1.300 56.594 55.300 -0.010 0.000 1.076 52 M CB -0.194 32.403 32.600 -0.006 0.000 1.403 52 M HN 0.255 nan 8.290 nan 0.000 0.454 53 N N -0.740 117.951 118.700 -0.016 0.000 2.280 53 N HA 0.105 4.846 4.740 0.001 0.000 0.192 53 N C -0.430 175.069 175.510 -0.018 0.000 1.109 53 N CA 0.065 53.106 53.050 -0.015 0.000 0.855 53 N CB 0.614 39.093 38.487 -0.013 0.000 0.974 53 N HN -0.015 nan 8.380 nan 0.000 0.482 54 V N 1.254 121.154 119.914 -0.023 0.000 2.649 54 V HA 0.092 4.213 4.120 0.001 0.000 0.292 54 V C 0.366 176.445 176.094 -0.026 0.000 1.055 54 V CA -0.748 61.538 62.300 -0.024 0.000 1.023 54 V CB 1.354 33.157 31.823 -0.034 0.000 0.992 54 V HN 0.266 nan 8.190 nan 0.000 0.480 55 N N 4.319 123.002 118.700 -0.028 0.000 2.415 55 N HA 0.119 4.859 4.740 0.001 0.000 0.246 55 N C 0.875 176.342 175.510 -0.071 0.000 1.078 55 N CA -0.499 52.521 53.050 -0.049 0.000 0.942 55 N CB 0.871 39.333 38.487 -0.042 0.000 1.140 55 N HN 0.519 nan 8.380 nan 0.000 0.501 56 I N 5.242 125.749 120.570 -0.104 0.000 2.163 56 I HA -0.155 4.015 4.170 0.001 0.000 0.243 56 I C -0.716 175.236 176.117 -0.274 0.000 1.085 56 I CA 1.062 62.287 61.300 -0.124 0.000 1.347 56 I CB -2.097 35.841 38.000 -0.103 0.000 1.044 56 I HN 0.458 nan 8.210 nan 0.000 0.408 57 P HA -0.164 nan 4.420 nan 0.000 0.216 57 P C 1.736 178.958 177.300 -0.130 0.000 1.150 57 P CA 1.420 64.197 63.100 -0.538 0.000 0.837 57 P CB -0.065 31.362 31.700 -0.456 0.000 0.786 58 Q N -1.140 118.614 119.800 -0.077 0.000 2.079 58 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 58 Q C 2.088 178.108 176.000 0.034 0.000 0.974 58 Q CA 0.889 56.692 55.803 0.000 0.000 0.840 58 Q CB -0.871 27.867 28.738 -0.000 0.000 0.898 58 Q HN 0.168 nan 8.270 nan 0.000 0.430 59 L N 1.142 122.382 121.223 0.029 0.000 1.970 59 L HA -0.194 4.147 4.340 0.001 0.000 0.212 59 L C 2.228 179.165 176.870 0.111 0.000 1.071 59 L CA 2.373 57.256 54.840 0.072 0.000 0.751 59 L CB -1.046 41.066 42.059 0.088 0.000 0.889 59 L HN 0.142 nan 8.230 nan 0.000 0.432 60 A N -0.869 122.038 122.820 0.146 0.000 1.908 60 A HA -0.262 4.059 4.320 0.001 0.000 0.218 60 A C 2.050 179.698 177.584 0.108 0.000 1.181 60 A CA 2.033 54.144 52.037 0.124 0.000 0.627 60 A CB -1.022 18.123 19.000 0.242 0.000 0.818 60 A HN 0.589 nan 8.150 nan 0.000 0.445 61 D N -0.013 120.539 120.400 0.254 0.000 2.123 61 D HA -0.088 4.553 4.640 0.001 0.000 0.196 61 D C 2.324 178.752 176.300 0.213 0.000 0.992 61 D CA 1.627 55.822 54.000 0.326 0.000 0.833 61 D CB -0.330 40.583 40.800 0.189 0.000 0.954 61 D HN 0.445 nan 8.370 nan 0.000 0.455 62 S N 0.168 115.940 115.700 0.121 0.000 2.419 62 S HA -0.078 4.393 4.470 0.001 0.000 0.233 62 S C 2.183 176.827 174.600 0.073 0.000 1.016 62 S CA 0.498 58.751 58.200 0.088 0.000 0.974 62 S CB -0.103 63.132 63.200 0.058 0.000 0.786 62 S HN 0.262 nan 8.310 nan 0.000 0.492 63 L N -0.360 120.878 121.223 0.024 0.000 2.095 63 L HA 0.044 4.384 4.340 0.001 0.000 0.204 63 L C 2.085 178.975 176.870 0.032 0.000 1.080 63 L CA 0.971 55.803 54.840 -0.014 0.000 0.759 63 L CB -0.520 41.500 42.059 -0.066 0.000 0.914 63 L HN 0.212 nan 8.230 nan 0.000 0.439 64 F N 0.571 120.634 119.950 0.188 0.000 2.126 64 F HA -0.245 4.283 4.527 0.001 0.000 0.299 64 F C 2.650 178.535 175.800 0.142 0.000 1.096 64 F CA 1.687 59.796 58.000 0.182 0.000 1.255 64 F CB -0.608 38.432 39.000 0.066 0.000 0.997 64 F HN 0.193 nan 8.300 nan 0.000 0.479 65 E N 0.356 120.721 120.200 0.276 0.000 2.110 65 E HA -0.216 4.135 4.350 0.001 0.000 0.193 65 E C 2.224 178.907 176.600 0.138 0.000 0.988 65 E CA 0.929 57.435 56.400 0.178 0.000 0.804 65 E CB 0.037 29.815 29.700 0.129 0.000 0.745 65 E HN 0.133 nan 8.360 nan 0.000 0.458 66 R N 0.207 120.776 120.500 0.113 0.000 2.193 66 R HA -0.076 4.264 4.340 0.001 0.000 0.229 66 R C 2.344 178.694 176.300 0.083 0.000 1.110 66 R CA 1.595 57.738 56.100 0.071 0.000 0.988 66 R CB -1.022 29.297 30.300 0.033 0.000 0.871 66 R HN 0.410 nan 8.270 nan 0.000 0.458 67 T N -2.365 112.273 114.554 0.139 0.000 3.129 67 T HA -0.013 4.338 4.350 0.001 0.000 0.251 67 T C 1.392 176.184 174.700 0.153 0.000 1.117 67 T CA 0.874 63.050 62.100 0.125 0.000 1.034 67 T CB -0.115 68.870 68.868 0.195 0.000 0.968 67 T HN 0.244 nan 8.240 nan 0.000 0.526 68 T N -1.171 113.479 114.554 0.160 0.000 3.107 68 T HA 0.170 4.520 4.350 0.001 0.000 0.249 68 T C 0.717 175.508 174.700 0.152 0.000 1.096 68 T CA -0.619 61.576 62.100 0.159 0.000 1.012 68 T CB -0.364 68.582 68.868 0.131 0.000 0.977 68 T HN 0.336 nan 8.240 nan 0.000 0.527 69 N N 1.868 120.650 118.700 0.138 0.000 2.415 69 N HA 0.020 4.760 4.740 0.001 0.000 0.248 69 N C 1.401 177.039 175.510 0.213 0.000 1.271 69 N CA 0.700 53.830 53.050 0.134 0.000 0.913 69 N CB 1.450 39.982 38.487 0.075 0.000 1.129 69 N HN 0.409 nan 8.380 nan 0.000 0.444 70 S N 0.072 115.887 115.700 0.191 0.000 2.478 70 S HA -0.034 4.437 4.470 0.001 0.000 0.222 70 S C 0.895 175.664 174.600 0.281 0.000 1.008 70 S CA -0.157 58.167 58.200 0.207 0.000 0.928 70 S CB -0.047 63.223 63.200 0.117 0.000 0.781 70 S HN 0.471 nan 8.310 nan 0.000 0.518 71 S N 2.334 118.185 115.700 0.252 0.000 2.499 71 S HA 0.192 4.663 4.470 0.001 0.000 0.275 71 S C 1.161 175.926 174.600 0.276 0.000 1.257 71 S CA -0.565 57.784 58.200 0.247 0.000 1.050 71 S CB 0.040 63.342 63.200 0.170 0.000 0.937 71 S HN 0.639 nan 8.310 nan 0.000 0.490 72 W N 5.524 127.027 121.300 0.338 0.000 2.331 72 W HA -0.132 4.529 4.660 0.001 0.000 0.291 72 W C 0.866 177.499 176.519 0.190 0.000 1.214 72 W CA 1.392 58.910 57.345 0.287 0.000 1.228 72 W CB -1.384 28.274 29.460 0.331 0.000 1.135 72 W HN 0.516 nan 8.180 nan 0.000 0.537 73 V N 1.850 121.241 119.914 -0.872 0.000 2.307 73 V HA -0.304 3.817 4.120 0.001 0.000 0.245 73 V C 2.713 178.586 176.094 -0.369 0.000 1.045 73 V CA 2.082 63.802 62.300 -0.966 0.000 1.024 73 V CB -1.315 29.915 31.823 -0.989 0.000 0.651 73 V HN 0.081 nan 8.190 nan 0.000 0.449 74 V N -0.131 119.590 119.914 -0.321 0.000 2.287 74 V HA -0.232 3.888 4.120 0.001 0.000 0.248 74 V C 2.450 178.485 176.094 -0.098 0.000 1.053 74 V CA 2.035 64.191 62.300 -0.240 0.000 1.027 74 V CB -0.494 31.157 31.823 -0.287 0.000 0.646 74 V HN 0.399 nan 8.190 nan 0.000 0.447 75 V N -0.969 118.908 119.914 -0.061 0.000 2.295 75 V HA -0.231 3.890 4.120 0.001 0.000 0.246 75 V C 2.228 178.334 176.094 0.021 0.000 1.049 75 V CA 2.167 64.422 62.300 -0.076 0.000 1.024 75 V CB -0.718 30.943 31.823 -0.269 0.000 0.648 75 V HN 0.492 nan 8.190 nan 0.000 0.447 76 F N 1.196 121.122 119.950 -0.040 0.000 2.146 76 F HA -0.090 4.437 4.527 0.001 0.000 0.298 76 F C 2.288 178.120 175.800 0.054 0.000 1.096 76 F CA 1.496 59.541 58.000 0.075 0.000 1.275 76 F CB -0.508 38.633 39.000 0.234 0.000 1.008 76 F HN 0.115 nan 8.300 nan 0.000 0.480 77 K N -0.888 119.611 120.400 0.166 0.000 2.147 77 K HA -0.139 4.182 4.320 0.001 0.000 0.205 77 K C 2.417 179.063 176.600 0.077 0.000 1.049 77 K CA 1.335 57.660 56.287 0.062 0.000 0.936 77 K CB -0.396 32.082 32.500 -0.037 0.000 0.722 77 K HN 0.119 nan 8.250 nan 0.000 0.446 78 S N 0.838 116.573 115.700 0.058 0.000 2.383 78 S HA -0.026 4.445 4.470 0.001 0.000 0.227 78 S C 1.828 176.461 174.600 0.056 0.000 1.026 78 S CA 0.748 58.974 58.200 0.043 0.000 0.981 78 S CB -0.103 63.110 63.200 0.022 0.000 0.818 78 S HN 0.175 nan 8.310 nan 0.000 0.472 79 L N 0.735 121.996 121.223 0.064 0.000 2.027 79 L HA -0.042 4.299 4.340 0.001 0.000 0.206 79 L C 2.354 179.396 176.870 0.288 0.000 1.074 79 L CA 1.246 56.111 54.840 0.043 0.000 0.745 79 L CB -0.527 41.582 42.059 0.083 0.000 0.898 79 L HN 0.332 nan 8.230 nan 0.000 0.433 80 I N -0.562 120.260 120.570 0.421 0.000 2.226 80 I HA -0.281 3.889 4.170 0.001 0.000 0.245 80 I C 2.531 178.819 176.117 0.284 0.000 1.100 80 I CA 1.479 63.031 61.300 0.420 0.000 1.374 80 I CB -0.536 37.602 38.000 0.231 0.000 1.057 80 I HN 0.260 nan 8.210 nan 0.000 0.413 81 T N 0.093 114.752 114.554 0.176 0.000 2.665 81 T HA -0.214 4.136 4.350 0.001 0.000 0.268 81 T C 1.906 176.711 174.700 0.175 0.000 1.035 81 T CA 2.218 64.397 62.100 0.132 0.000 1.151 81 T CB -0.482 68.426 68.868 0.067 0.000 0.862 81 T HN 0.384 nan 8.240 nan 0.000 0.438 82 T N 0.595 115.271 114.554 0.204 0.000 2.684 82 T HA -0.162 4.189 4.350 0.001 0.000 0.267 82 T C 1.686 176.592 174.700 0.344 0.000 1.036 82 T CA 1.492 63.765 62.100 0.288 0.000 1.148 82 T CB -0.509 68.544 68.868 0.307 0.000 0.863 82 T HN 0.612 nan 8.240 nan 0.000 0.436 83 H N -0.479 118.708 119.070 0.195 0.000 2.290 83 H HA -0.192 4.365 4.556 0.001 0.000 0.298 83 H C 2.513 177.964 175.328 0.206 0.000 1.087 83 H CA 1.940 58.102 56.048 0.190 0.000 1.291 83 H CB -0.054 29.849 29.762 0.236 0.000 1.369 83 H HN 0.453 nan 8.280 nan 0.000 0.492 84 H N 0.234 119.398 119.070 0.156 0.000 2.353 84 H HA -0.085 4.472 4.556 0.001 0.000 0.300 84 H C 2.422 177.829 175.328 0.131 0.000 1.090 84 H CA 1.632 57.759 56.048 0.131 0.000 1.327 84 H CB -0.138 29.699 29.762 0.124 0.000 1.383 84 H HN 0.277 nan 8.280 nan 0.000 0.508 85 L N -0.584 120.715 121.223 0.126 0.000 2.141 85 L HA -0.173 4.168 4.340 0.001 0.000 0.209 85 L C 2.425 179.294 176.870 -0.002 0.000 1.094 85 L CA 1.162 55.925 54.840 -0.128 0.000 0.763 85 L CB -0.338 41.319 42.059 -0.669 0.000 0.908 85 L HN 0.406 nan 8.230 nan 0.000 0.437 86 M N -1.140 118.577 119.600 0.195 0.000 2.229 86 M HA -0.139 4.341 4.480 0.001 0.000 0.264 86 M C 2.143 178.471 176.300 0.048 0.000 1.063 86 M CA 1.161 56.592 55.300 0.219 0.000 1.114 86 M CB -0.117 32.620 32.600 0.229 0.000 1.387 86 M HN 0.089 nan 8.290 nan 0.000 0.420 87 V N -1.743 118.129 119.914 -0.070 0.000 2.500 87 V HA -0.173 3.948 4.120 0.001 0.000 0.243 87 V C 1.268 177.059 176.094 -0.504 0.000 1.039 87 V CA 1.497 63.596 62.300 -0.334 0.000 1.053 87 V CB -0.394 31.096 31.823 -0.554 0.000 0.695 87 V HN 0.370 nan 8.190 nan 0.000 0.463 88 Y N 0.070 120.258 120.300 -0.187 0.000 2.430 88 Y HA 0.529 5.079 4.550 0.001 0.000 0.248 88 Y C 1.540 177.375 175.900 -0.108 0.000 1.108 88 Y CA -0.168 57.824 58.100 -0.180 0.000 1.264 88 Y CB -0.011 38.258 38.460 -0.319 0.000 1.172 88 Y HN 0.227 nan 8.280 nan 0.000 0.520 89 G N 0.289 109.101 108.800 0.020 0.000 2.562 89 G HA2 0.093 4.054 3.960 0.001 0.000 0.275 89 G HA3 0.093 4.054 3.960 0.001 0.000 0.275 89 G C -0.609 174.304 174.900 0.022 0.000 1.196 89 G CA -0.609 44.484 45.100 -0.011 0.000 0.908 89 G HN 0.224 nan 8.290 nan 0.000 0.524 90 N N -0.929 117.786 118.700 0.025 0.000 2.454 90 N HA -0.043 4.698 4.740 0.001 0.000 0.254 90 N C 1.379 176.929 175.510 0.066 0.000 1.228 90 N CA 0.220 53.294 53.050 0.041 0.000 0.900 90 N CB 0.798 39.307 38.487 0.036 0.000 1.089 90 N HN 0.670 nan 8.380 nan 0.000 0.449 91 E N 2.134 122.362 120.200 0.047 0.000 2.331 91 E HA -0.286 4.065 4.350 0.001 0.000 0.199 91 E C 1.622 178.223 176.600 0.001 0.000 1.008 91 E CA 0.960 57.372 56.400 0.020 0.000 0.843 91 E CB 0.083 29.813 29.700 0.049 0.000 0.761 91 E HN 0.663 nan 8.360 nan 0.000 0.507 92 R N -0.362 120.167 120.500 0.047 0.000 2.189 92 R HA -0.148 4.193 4.340 0.001 0.000 0.223 92 R C 2.021 178.369 176.300 0.080 0.000 1.092 92 R CA 1.165 57.295 56.100 0.051 0.000 0.989 92 R CB -0.652 29.682 30.300 0.056 0.000 0.876 92 R HN 0.187 nan 8.270 nan 0.000 0.457 93 F N 1.975 121.907 119.950 -0.030 0.000 2.084 93 F HA -0.079 4.448 4.527 0.001 0.000 0.296 93 F C 2.150 177.925 175.800 -0.042 0.000 1.111 93 F CA 1.311 59.307 58.000 -0.007 0.000 1.224 93 F CB -0.258 38.737 39.000 -0.009 0.000 0.991 93 F HN -0.040 nan 8.300 nan 0.000 0.471 94 I N 0.057 120.547 120.570 -0.134 0.000 2.394 94 I HA -0.289 3.881 4.170 0.001 0.000 0.251 94 I C 2.497 178.312 176.117 -0.502 0.000 1.136 94 I CA 1.410 62.492 61.300 -0.364 0.000 1.425 94 I CB -0.516 37.262 38.000 -0.370 0.000 1.079 94 I HN 0.391 nan 8.210 nan 0.000 0.425 95 Q N 0.073 119.599 119.800 -0.457 0.000 2.061 95 Q HA -0.334 4.007 4.340 0.001 0.000 0.204 95 Q C 2.284 178.200 176.000 -0.142 0.000 0.984 95 Q CA 2.382 58.021 55.803 -0.272 0.000 0.846 95 Q CB -0.531 28.152 28.738 -0.091 0.000 0.902 95 Q HN 0.655 nan 8.270 nan 0.000 0.421 96 Y N 1.000 121.177 120.300 -0.206 0.000 2.128 96 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 96 Y C 1.886 177.658 175.900 -0.215 0.000 1.154 96 Y CA 1.831 59.822 58.100 -0.181 0.000 1.149 96 Y CB -0.346 38.011 38.460 -0.171 0.000 0.976 96 Y HN 0.128 nan 8.280 nan 0.000 0.505 97 L N -0.354 120.590 121.223 -0.465 0.000 2.046 97 L HA -0.228 4.112 4.340 0.001 0.000 0.208 97 L C 2.716 179.357 176.870 -0.381 0.000 1.077 97 L CA 1.239 55.800 54.840 -0.465 0.000 0.747 97 L CB -1.066 40.757 42.059 -0.393 0.000 0.896 97 L HN 0.343 nan 8.230 nan 0.000 0.432 98 A N -0.232 122.408 122.820 -0.301 0.000 2.067 98 A HA -0.159 4.161 4.320 0.001 0.000 0.219 98 A C 2.418 179.885 177.584 -0.195 0.000 1.158 98 A CA 1.631 53.555 52.037 -0.189 0.000 0.661 98 A CB -0.441 18.530 19.000 -0.049 0.000 0.801 98 A HN 0.514 nan 8.150 nan 0.000 0.452 99 S N -0.916 114.621 115.700 -0.272 0.000 2.558 99 S HA 0.166 4.637 4.470 0.001 0.000 0.217 99 S C 0.877 175.314 174.600 -0.270 0.000 0.975 99 S CA -0.460 57.606 58.200 -0.223 0.000 0.912 99 S CB -0.087 63.024 63.200 -0.148 0.000 0.776 99 S HN 0.532 nan 8.310 nan 0.000 0.526 100 R N 1.063 121.334 120.500 -0.381 0.000 2.560 100 R HA 0.368 4.709 4.340 0.001 0.000 0.270 100 R C 0.881 177.036 176.300 -0.242 0.000 1.074 100 R CA -0.083 55.813 56.100 -0.340 0.000 1.140 100 R CB 0.249 30.295 30.300 -0.423 0.000 1.073 100 R HN 0.229 nan 8.270 nan 0.000 0.527 101 N N -0.311 118.267 118.700 -0.203 0.000 2.336 101 N HA -0.068 4.672 4.740 0.001 0.000 0.177 101 N C -0.330 175.078 175.510 -0.169 0.000 1.018 101 N CA 0.865 53.820 53.050 -0.159 0.000 0.878 101 N CB 0.485 38.900 38.487 -0.120 0.000 0.997 101 N HN 0.644 nan 8.380 nan 0.000 0.433 102 T N -2.044 112.381 114.554 -0.214 0.000 2.885 102 T HA 0.629 4.979 4.350 0.001 0.000 0.285 102 T C 0.343 174.829 174.700 -0.357 0.000 1.019 102 T CA -0.800 61.164 62.100 -0.227 0.000 1.010 102 T CB 1.908 70.655 68.868 -0.201 0.000 1.022 102 T HN -0.005 nan 8.240 nan 0.000 0.466 103 L N -0.169 120.855 121.223 -0.332 0.000 2.756 103 L HA 0.643 4.984 4.340 0.001 0.000 0.220 103 L C -0.429 176.195 176.870 -0.411 0.000 1.797 103 L CA -1.116 53.462 54.840 -0.436 0.000 2.814 103 L CB 0.447 42.349 42.059 -0.262 0.000 2.634 103 L HN 0.530 nan 8.230 nan 0.000 0.723 104 F N 0.781 120.769 119.950 0.063 0.000 2.410 104 F HA 0.244 4.772 4.527 0.001 0.000 0.348 104 F C 0.199 176.019 175.800 0.033 0.000 1.106 104 F CA -0.215 57.841 58.000 0.093 0.000 1.163 104 F CB 0.273 39.333 39.000 0.099 0.000 1.129 104 F HN 0.169 nan 8.300 nan 0.000 0.516 105 N N 4.097 122.930 118.700 0.220 0.000 2.904 105 N HA 0.392 5.133 4.740 0.001 0.000 0.257 105 N C -0.621 174.984 175.510 0.159 0.000 1.363 105 N CA -0.031 53.100 53.050 0.135 0.000 0.856 105 N CB 0.149 38.677 38.487 0.068 0.000 1.166 105 N HN 0.626 nan 8.380 nan 0.000 0.499 106 L N 1.409 122.729 121.223 0.162 0.000 3.168 106 L HA 0.192 4.532 4.340 0.001 0.000 0.277 106 L C 1.713 178.675 176.870 0.153 0.000 1.245 106 L CA -0.093 54.845 54.840 0.164 0.000 1.035 106 L CB 0.359 42.473 42.059 0.091 0.000 1.399 106 L HN 0.439 nan 8.230 nan 0.000 0.580 107 S N -1.065 114.705 115.700 0.117 0.000 2.442 107 S HA -0.076 4.395 4.470 0.001 0.000 0.236 107 S C 1.234 175.885 174.600 0.085 0.000 1.007 107 S CA 0.979 59.232 58.200 0.089 0.000 0.965 107 S CB -0.145 63.094 63.200 0.065 0.000 0.773 107 S HN 0.479 nan 8.310 nan 0.000 0.504 108 N N 0.210 118.969 118.700 0.098 0.000 2.235 108 N HA 0.305 5.046 4.740 0.001 0.000 0.231 108 N C -0.568 174.984 175.510 0.070 0.000 1.177 108 N CA -0.343 52.746 53.050 0.065 0.000 0.874 108 N CB 0.022 38.532 38.487 0.038 0.000 1.097 108 N HN 0.441 nan 8.380 nan 0.000 0.518 109 F N 1.844 121.800 119.950 0.011 0.000 2.607 109 F HA 0.205 4.732 4.527 0.001 0.000 0.374 109 F C -0.090 175.705 175.800 -0.010 0.000 1.104 109 F CA -0.093 57.914 58.000 0.012 0.000 1.296 109 F CB 0.470 39.483 39.000 0.021 0.000 1.085 109 F HN -0.093 nan 8.300 nan 0.000 0.584 110 L N 6.661 127.302 121.223 -0.969 0.000 2.639 110 L HA 0.295 4.636 4.340 0.001 0.000 0.264 110 L C -1.831 174.579 176.870 -0.766 0.000 0.948 110 L CA -0.528 53.922 54.840 -0.650 0.000 0.912 110 L CB 1.305 43.151 42.059 -0.354 0.000 1.294 110 L HN 0.621 nan 8.230 nan 0.000 0.412 111 D N 4.098 124.182 120.400 -0.527 0.000 2.329 111 D HA 0.304 4.945 4.640 0.001 0.000 0.232 111 D C 0.056 176.194 176.300 -0.270 0.000 1.088 111 D CA -0.028 53.831 54.000 -0.234 0.000 0.835 111 D CB 1.367 42.281 40.800 0.190 0.000 1.078 111 D HN 0.539 nan 8.370 nan 0.000 0.495 112 K N 1.571 121.790 120.400 -0.302 0.000 2.399 112 K HA 0.024 4.344 4.320 0.001 0.000 0.204 112 K C 1.414 177.914 176.600 -0.166 0.000 1.023 112 K CA 0.030 56.042 56.287 -0.457 0.000 1.127 112 K CB 0.411 32.659 32.500 -0.421 0.000 0.856 112 K HN 0.423 nan 8.250 nan 0.000 0.514 113 S N -0.471 115.208 115.700 -0.035 0.000 2.507 113 S HA 0.008 4.478 4.470 0.001 0.000 0.235 113 S C 0.815 175.476 174.600 0.102 0.000 0.988 113 S CA 0.490 58.721 58.200 0.052 0.000 0.944 113 S CB 0.188 63.445 63.200 0.095 0.000 0.762 113 S HN 0.242 nan 8.310 nan 0.000 0.526 114 G N -0.531 108.347 108.800 0.130 0.000 2.506 114 G HA2 0.493 4.454 3.960 0.001 0.000 0.292 114 G HA3 0.493 4.454 3.960 0.001 0.000 0.292 114 G C -0.273 174.755 174.900 0.213 0.000 1.425 114 G CA -0.358 44.839 45.100 0.163 0.000 0.788 114 G HN 0.150 nan 8.290 nan 0.000 0.490 115 L N 0.136 121.465 121.223 0.176 0.000 2.027 115 L HA 0.041 4.382 4.340 0.001 0.000 0.206 115 L C 2.938 179.855 176.870 0.079 0.000 1.074 115 L CA 2.519 57.448 54.840 0.148 0.000 0.745 115 L CB -0.414 41.676 42.059 0.052 0.000 0.898 115 L HN 0.782 nan 8.230 nan 0.000 0.433 116 Q N -0.961 118.855 119.800 0.025 0.000 2.112 116 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 116 Q C 2.052 177.827 176.000 -0.375 0.000 0.987 116 Q CA 1.812 57.534 55.803 -0.135 0.000 0.858 116 Q CB -0.530 28.195 28.738 -0.021 0.000 0.905 116 Q HN 0.683 nan 8.270 nan 0.000 0.420 117 G N -0.611 108.067 108.800 -0.205 0.000 2.491 117 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 117 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 117 G C 0.941 175.792 174.900 -0.082 0.000 1.180 117 G CA 1.168 46.168 45.100 -0.168 0.000 0.774 117 G HN 0.401 nan 8.290 nan 0.000 0.562 118 Y N 1.177 121.426 120.300 -0.085 0.000 2.145 118 Y HA -0.097 4.454 4.550 0.001 0.000 0.286 118 Y C 2.805 178.647 175.900 -0.095 0.000 1.145 118 Y CA 1.717 59.774 58.100 -0.071 0.000 1.148 118 Y CB -0.027 38.397 38.460 -0.060 0.000 0.981 118 Y HN 0.158 nan 8.280 nan 0.000 0.507 119 D N -0.956 119.487 120.400 0.071 0.000 2.144 119 D HA -0.141 4.499 4.640 0.001 0.000 0.200 119 D C 2.035 178.335 176.300 -0.000 0.000 0.978 119 D CA 1.127 55.131 54.000 0.006 0.000 0.833 119 D CB -0.155 40.640 40.800 -0.007 0.000 0.961 119 D HN 0.239 nan 8.370 nan 0.000 0.470 120 M N 0.271 119.807 119.600 -0.106 0.000 2.349 120 M HA 0.012 4.492 4.480 0.001 0.000 0.266 120 M C 2.101 178.444 176.300 0.072 0.000 1.076 120 M CA 0.573 55.861 55.300 -0.020 0.000 1.126 120 M CB -0.668 31.639 32.600 -0.489 0.000 1.392 120 M HN -0.144 nan 8.290 nan 0.000 0.440 121 S N 0.582 116.329 115.700 0.078 0.000 2.387 121 S HA -0.143 4.328 4.470 0.001 0.000 0.230 121 S C 1.938 176.570 174.600 0.053 0.000 1.035 121 S CA 1.949 60.275 58.200 0.209 0.000 1.014 121 S CB -0.453 62.849 63.200 0.170 0.000 0.836 121 S HN 0.518 nan 8.310 nan 0.000 0.466 122 T N 1.673 116.163 114.554 -0.107 0.000 2.746 122 T HA -0.022 4.328 4.350 0.001 0.000 0.267 122 T C 1.365 175.867 174.700 -0.330 0.000 1.039 122 T CA 1.146 63.084 62.100 -0.270 0.000 1.142 122 T CB -0.434 68.131 68.868 -0.505 0.000 0.866 122 T HN 0.349 nan 8.240 nan 0.000 0.444 123 F N 0.929 120.815 119.950 -0.107 0.000 2.234 123 F HA 0.144 4.671 4.527 0.001 0.000 0.299 123 F C 2.123 177.828 175.800 -0.158 0.000 1.087 123 F CA 0.024 57.938 58.000 -0.143 0.000 1.340 123 F CB -0.811 38.154 39.000 -0.058 0.000 1.031 123 F HN 0.127 nan 8.300 nan 0.000 0.500 124 I N -0.124 120.304 120.570 -0.237 0.000 2.208 124 I HA -0.321 3.850 4.170 0.001 0.000 0.245 124 I C 2.469 178.533 176.117 -0.089 0.000 1.097 124 I CA 1.354 62.430 61.300 -0.374 0.000 1.363 124 I CB -0.377 37.356 38.000 -0.445 0.000 1.051 124 I HN 0.063 nan 8.210 nan 0.000 0.413 125 R N 0.364 120.860 120.500 -0.006 0.000 2.083 125 R HA -0.159 4.181 4.340 0.001 0.000 0.237 125 R C 2.455 178.814 176.300 0.098 0.000 1.137 125 R CA 1.453 57.583 56.100 0.050 0.000 0.951 125 R CB -0.345 29.983 30.300 0.046 0.000 0.851 125 R HN 0.328 nan 8.270 nan 0.000 0.434 126 R N -0.874 119.709 120.500 0.138 0.000 2.090 126 R HA -0.123 4.218 4.340 0.001 0.000 0.228 126 R C 2.126 178.678 176.300 0.421 0.000 1.110 126 R CA 1.207 57.455 56.100 0.247 0.000 0.973 126 R CB -0.335 30.111 30.300 0.244 0.000 0.869 126 R HN 0.220 nan 8.270 nan 0.000 0.440 127 Y N 1.568 122.066 120.300 0.330 0.000 2.163 127 Y HA -0.230 4.321 4.550 0.001 0.000 0.288 127 Y C 2.558 178.552 175.900 0.156 0.000 1.136 127 Y CA 1.435 59.721 58.100 0.310 0.000 1.147 127 Y CB -0.495 38.146 38.460 0.303 0.000 0.987 127 Y HN 0.077 nan 8.280 nan 0.000 0.509 128 S N 0.227 115.960 115.700 0.054 0.000 2.382 128 S HA -0.280 4.191 4.470 0.001 0.000 0.228 128 S C 2.230 176.862 174.600 0.053 0.000 1.027 128 S CA 1.337 59.490 58.200 -0.079 0.000 0.991 128 S CB -0.727 62.424 63.200 -0.082 0.000 0.823 128 S HN 0.588 nan 8.310 nan 0.000 0.469 129 R N -0.105 120.458 120.500 0.105 0.000 2.081 129 R HA -0.167 4.173 4.340 0.001 0.000 0.235 129 R C 2.305 178.658 176.300 0.089 0.000 1.131 129 R CA 1.616 57.779 56.100 0.105 0.000 0.960 129 R CB -0.771 29.603 30.300 0.124 0.000 0.856 129 R HN 0.555 nan 8.270 nan 0.000 0.436 130 Y N 1.279 121.595 120.300 0.027 0.000 2.145 130 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 130 Y C 1.810 177.654 175.900 -0.094 0.000 1.145 130 Y CA 1.802 59.891 58.100 -0.018 0.000 1.148 130 Y CB -0.322 38.140 38.460 0.003 0.000 0.981 130 Y HN 0.046 nan 8.280 nan 0.000 0.507 131 L N 0.257 121.239 121.223 -0.400 0.000 2.042 131 L HA -0.282 4.058 4.340 0.001 0.000 0.210 131 L C 2.167 178.918 176.870 -0.198 0.000 1.076 131 L CA 1.451 56.050 54.840 -0.402 0.000 0.749 131 L CB -0.775 41.133 42.059 -0.250 0.000 0.893 131 L HN 0.290 nan 8.230 nan 0.000 0.432 132 N N 0.034 118.701 118.700 -0.055 0.000 2.104 132 N HA -0.224 4.517 4.740 0.001 0.000 0.190 132 N C 1.866 177.306 175.510 -0.116 0.000 1.024 132 N CA 1.288 54.310 53.050 -0.046 0.000 0.853 132 N CB -0.211 38.283 38.487 0.011 0.000 1.008 132 N HN 0.289 nan 8.380 nan 0.000 0.424 133 E N 1.218 121.327 120.200 -0.151 0.000 2.152 133 E HA -0.068 4.282 4.350 0.001 0.000 0.192 133 E C 1.801 178.290 176.600 -0.184 0.000 0.983 133 E CA 0.859 57.181 56.400 -0.131 0.000 0.818 133 E CB -0.035 29.620 29.700 -0.075 0.000 0.758 133 E HN 0.313 nan 8.360 nan 0.000 0.467 134 K N -0.236 119.951 120.400 -0.355 0.000 2.063 134 K HA -0.149 4.171 4.320 0.001 0.000 0.208 134 K C 1.972 178.473 176.600 -0.165 0.000 1.048 134 K CA 1.393 57.498 56.287 -0.304 0.000 0.928 134 K CB -0.227 31.953 32.500 -0.534 0.000 0.713 134 K HN 0.153 nan 8.250 nan 0.000 0.442 135 A N 0.647 123.370 122.820 -0.161 0.000 1.898 135 A HA -0.079 4.242 4.320 0.001 0.000 0.216 135 A C 2.245 179.777 177.584 -0.087 0.000 1.181 135 A CA 1.435 53.397 52.037 -0.126 0.000 0.620 135 A CB -0.601 18.306 19.000 -0.155 0.000 0.819 135 A HN 0.179 nan 8.150 nan 0.000 0.442 136 V N 0.242 120.099 119.914 -0.096 0.000 2.392 136 V HA -0.241 3.879 4.120 0.001 0.000 0.249 136 V C 2.956 179.000 176.094 -0.083 0.000 1.059 136 V CA 2.407 64.658 62.300 -0.082 0.000 1.051 136 V CB -0.671 31.108 31.823 -0.073 0.000 0.658 136 V HN 0.768 nan 8.190 nan 0.000 0.455 137 S N -1.005 114.644 115.700 -0.085 0.000 2.368 137 S HA -0.279 4.192 4.470 0.001 0.000 0.225 137 S C 2.035 176.479 174.600 -0.261 0.000 1.030 137 S CA 1.835 59.963 58.200 -0.121 0.000 0.999 137 S CB -0.571 62.614 63.200 -0.025 0.000 0.844 137 S HN 0.643 nan 8.310 nan 0.000 0.459 138 Y N 2.243 122.357 120.300 -0.310 0.000 2.181 138 Y HA -0.064 4.486 4.550 0.001 0.000 0.288 138 Y C 2.683 178.431 175.900 -0.253 0.000 1.146 138 Y CA 2.129 60.032 58.100 -0.328 0.000 1.164 138 Y CB -0.385 37.935 38.460 -0.234 0.000 0.982 138 Y HN 0.259 nan 8.280 nan 0.000 0.515 139 R N 0.053 120.541 120.500 -0.021 0.000 2.073 139 R HA -0.221 4.120 4.340 0.001 0.000 0.234 139 R C 2.200 178.419 176.300 -0.135 0.000 1.134 139 R CA 2.148 58.216 56.100 -0.053 0.000 0.952 139 R CB -0.262 30.006 30.300 -0.055 0.000 0.850 139 R HN 0.483 nan 8.270 nan 0.000 0.433 140 Q N -0.365 119.342 119.800 -0.156 0.000 2.124 140 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 140 Q C 1.898 177.779 176.000 -0.198 0.000 0.977 140 Q CA 1.877 57.592 55.803 -0.148 0.000 0.850 140 Q CB 0.261 28.932 28.738 -0.111 0.000 0.901 140 Q HN 0.426 nan 8.270 nan 0.000 0.429 141 V N -5.167 114.534 119.914 -0.356 0.000 3.528 141 V HA 0.570 4.691 4.120 0.001 0.000 0.294 141 V C 0.781 176.616 176.094 -0.431 0.000 1.404 141 V CA 0.294 62.358 62.300 -0.393 0.000 1.065 141 V CB 0.310 31.755 31.823 -0.631 0.000 0.904 141 V HN 0.204 nan 8.190 nan 0.000 0.435 142 A N 0.413 122.902 122.820 -0.553 0.000 2.847 142 A HA -0.166 4.155 4.320 0.001 0.000 0.263 142 A C 0.155 177.356 177.584 -0.638 0.000 1.391 142 A CA 1.809 53.498 52.037 -0.580 0.000 0.866 142 A CB -2.692 16.182 19.000 -0.210 0.000 1.057 142 A HN 2.140 nan 8.150 nan 0.000 0.673 143 F N -3.387 116.026 119.950 -0.895 0.000 2.711 143 F HA 0.766 5.293 4.527 0.001 0.000 0.313 143 F C -0.800 174.694 175.800 -0.510 0.000 1.141 143 F CA -1.239 56.406 58.000 -0.591 0.000 0.941 143 F CB 0.657 39.490 39.000 -0.278 0.000 1.349 143 F HN -0.005 nan 8.300 nan 0.000 0.464 144 D N 1.228 121.654 120.400 0.043 0.000 2.329 144 D HA 0.267 4.908 4.640 0.001 0.000 0.232 144 D C 0.547 176.903 176.300 0.093 0.000 1.088 144 D CA -0.466 53.545 54.000 0.017 0.000 0.835 144 D CB 0.700 41.616 40.800 0.193 0.000 1.078 144 D HN 0.434 nan 8.370 nan 0.000 0.495 145 F N 1.406 121.406 119.950 0.083 0.000 2.236 145 F HA -0.194 4.333 4.527 0.001 0.000 0.302 145 F C 2.631 178.510 175.800 0.132 0.000 1.073 145 F CA 1.566 59.655 58.000 0.149 0.000 1.336 145 F CB -1.084 37.942 39.000 0.043 0.000 1.040 145 F HN 0.445 nan 8.300 nan 0.000 0.507 146 T N -3.292 111.421 114.554 0.265 0.000 3.088 146 T HA -0.001 4.350 4.350 0.001 0.000 0.259 146 T C 1.527 176.295 174.700 0.112 0.000 1.122 146 T CA 0.655 62.853 62.100 0.164 0.000 1.095 146 T CB -0.109 68.828 68.868 0.115 0.000 0.930 146 T HN 0.264 nan 8.240 nan 0.000 0.508 147 K N 1.050 121.527 120.400 0.129 0.000 2.412 147 K HA 0.292 4.612 4.320 0.001 0.000 0.202 147 K C 0.649 177.299 176.600 0.082 0.000 1.102 147 K CA -0.023 56.315 56.287 0.085 0.000 1.027 147 K CB 1.052 33.596 32.500 0.073 0.000 0.931 147 K HN 0.414 nan 8.250 nan 0.000 0.557 148 V N 0.480 120.461 119.914 0.112 0.000 3.003 148 V HA 0.166 4.286 4.120 0.001 0.000 0.305 148 V C 0.023 176.132 176.094 0.025 0.000 1.078 148 V CA -1.074 61.254 62.300 0.048 0.000 1.083 148 V CB 0.454 32.277 31.823 -0.001 0.000 1.039 148 V HN 0.058 nan 8.190 nan 0.000 0.481 149 K N 2.814 123.206 120.400 -0.012 0.000 2.472 149 K HA 0.183 4.504 4.320 0.001 0.000 0.280 149 K C 0.055 176.652 176.600 -0.006 0.000 1.028 149 K CA 0.245 56.525 56.287 -0.010 0.000 1.045 149 K CB 0.358 32.842 32.500 -0.026 0.000 0.902 149 K HN 0.637 nan 8.250 nan 0.000 0.478 150 R N 0.375 120.879 120.500 0.006 0.000 2.603 150 R HA 0.483 4.823 4.340 0.001 0.000 0.225 150 R C 0.806 177.105 176.300 -0.000 0.000 1.300 150 R CA 0.165 56.268 56.100 0.006 0.000 1.075 150 R CB 0.898 31.207 30.300 0.015 0.000 1.663 150 R HN 0.857 nan 8.270 nan 0.000 0.546 151 G N -0.568 108.232 108.800 -0.001 0.000 2.826 151 G HA2 -0.189 3.772 3.960 0.001 0.000 0.233 151 G HA3 -0.189 3.772 3.960 0.001 0.000 0.233 151 G C 0.064 174.961 174.900 -0.006 0.000 1.296 151 G CA 0.152 45.251 45.100 -0.001 0.000 1.001 151 G HN 0.704 nan 8.290 nan 0.000 0.576 152 A N -1.626 121.190 122.820 -0.006 0.000 2.377 152 A HA 0.534 4.855 4.320 0.001 0.000 0.209 152 A C 1.225 178.802 177.584 -0.012 0.000 1.359 152 A CA 1.590 53.622 52.037 -0.008 0.000 1.026 152 A CB 0.473 19.471 19.000 -0.004 0.000 1.224 152 A HN 0.530 nan 8.150 nan 0.000 0.528 153 D N 0.573 120.966 120.400 -0.012 0.000 2.368 153 D HA 0.245 4.886 4.640 0.001 0.000 0.218 153 D C 0.708 176.993 176.300 -0.026 0.000 1.112 153 D CA 0.583 54.573 54.000 -0.017 0.000 0.834 153 D CB 0.262 41.054 40.800 -0.013 0.000 0.953 153 D HN 0.358 nan 8.370 nan 0.000 0.505 154 G N -0.599 108.184 108.800 -0.028 0.000 2.461 154 G HA2 0.339 4.300 3.960 0.001 0.000 0.329 154 G HA3 0.339 4.300 3.960 0.001 0.000 0.329 154 G C 1.290 176.154 174.900 -0.059 0.000 1.170 154 G CA -0.438 44.638 45.100 -0.042 0.000 0.935 154 G HN -0.007 nan 8.290 nan 0.000 0.492 155 V N 1.165 121.021 119.914 -0.098 0.000 2.255 155 V HA -0.181 3.940 4.120 0.001 0.000 0.247 155 V C 2.873 178.919 176.094 -0.080 0.000 1.051 155 V CA 1.533 63.747 62.300 -0.144 0.000 1.018 155 V CB -0.405 31.229 31.823 -0.315 0.000 0.641 155 V HN 0.563 nan 8.190 nan 0.000 0.445 156 M N -0.917 118.660 119.600 -0.038 0.000 2.374 156 M HA -0.101 4.380 4.480 0.001 0.000 0.264 156 M C 2.167 178.461 176.300 -0.009 0.000 1.067 156 M CA 1.497 56.804 55.300 0.012 0.000 1.103 156 M CB -1.291 31.336 32.600 0.046 0.000 1.402 156 M HN 0.250 nan 8.290 nan 0.000 0.444 157 R N -0.522 119.965 120.500 -0.021 0.000 2.112 157 R HA 0.046 4.387 4.340 0.001 0.000 0.216 157 R C 0.236 176.524 176.300 -0.019 0.000 1.080 157 R CA 0.903 56.991 56.100 -0.020 0.000 0.996 157 R CB 0.316 30.605 30.300 -0.019 0.000 0.902 157 R HN 0.090 nan 8.270 nan 0.000 0.449 158 T N 1.970 116.509 114.554 -0.026 0.000 3.368 158 T HA 0.290 4.640 4.350 0.001 0.000 0.321 158 T C -0.571 174.113 174.700 -0.027 0.000 1.830 158 T CA -0.298 61.787 62.100 -0.024 0.000 1.494 158 T CB 0.140 68.991 68.868 -0.028 0.000 1.045 158 T HN 0.218 nan 8.240 nan 0.000 0.729 159 M N 1.735 121.325 119.600 -0.017 0.000 2.393 159 M HA 0.609 5.090 4.480 0.001 0.000 0.299 159 M C -0.280 176.020 176.300 -0.000 0.000 1.103 159 M CA -0.981 54.312 55.300 -0.011 0.000 0.910 159 M CB 1.743 34.343 32.600 -0.002 0.000 1.659 159 M HN 0.178 nan 8.290 nan 0.000 0.445 160 N N 2.138 120.838 118.700 0.000 0.000 2.265 160 N HA -0.110 4.630 4.740 0.001 0.000 0.231 160 N C 0.491 176.006 175.510 0.007 0.000 1.266 160 N CA 1.329 54.380 53.050 0.002 0.000 0.862 160 N CB 0.542 39.030 38.487 0.002 0.000 1.100 160 N HN 0.868 nan 8.380 nan 0.000 0.439 161 T N -0.727 113.829 114.554 0.004 0.000 2.951 161 T HA -0.168 4.183 4.350 0.001 0.000 0.268 161 T C 1.343 176.048 174.700 0.009 0.000 1.073 161 T CA 1.762 63.865 62.100 0.005 0.000 1.134 161 T CB -0.407 68.460 68.868 -0.003 0.000 0.884 161 T HN 0.730 nan 8.240 nan 0.000 0.479 162 E N 0.210 120.415 120.200 0.008 0.000 2.046 162 E HA -0.149 4.202 4.350 0.001 0.000 0.190 162 E C 2.292 178.904 176.600 0.020 0.000 0.982 162 E CA 1.131 57.538 56.400 0.011 0.000 0.800 162 E CB -0.368 29.336 29.700 0.007 0.000 0.756 162 E HN 0.370 nan 8.360 nan 0.000 0.449 163 K N 1.114 121.529 120.400 0.025 0.000 2.032 163 K HA -0.118 4.203 4.320 0.001 0.000 0.209 163 K C 2.262 178.893 176.600 0.053 0.000 1.048 163 K CA 1.392 57.705 56.287 0.042 0.000 0.927 163 K CB -0.574 31.955 32.500 0.049 0.000 0.712 163 K HN 0.282 nan 8.250 nan 0.000 0.441 164 L N 0.275 121.524 121.223 0.044 0.000 2.021 164 L HA -0.235 4.105 4.340 0.001 0.000 0.215 164 L C 2.046 178.939 176.870 0.037 0.000 1.074 164 L CA 1.310 56.175 54.840 0.042 0.000 0.760 164 L CB -0.290 41.784 42.059 0.025 0.000 0.889 164 L HN 0.311 nan 8.230 nan 0.000 0.433 165 L N -0.757 120.484 121.223 0.031 0.000 2.275 165 L HA -0.179 4.162 4.340 0.001 0.000 0.215 165 L C 2.478 179.366 176.870 0.030 0.000 1.119 165 L CA 1.290 56.148 54.840 0.030 0.000 0.790 165 L CB -0.956 41.117 42.059 0.024 0.000 0.919 165 L HN 0.331 nan 8.230 nan 0.000 0.443 166 K N -0.757 119.662 120.400 0.033 0.000 2.166 166 K HA 0.030 4.350 4.320 0.001 0.000 0.201 166 K C 2.056 178.679 176.600 0.038 0.000 1.052 166 K CA 0.830 57.136 56.287 0.031 0.000 0.969 166 K CB -0.331 32.187 32.500 0.030 0.000 0.761 166 K HN 0.224 nan 8.250 nan 0.000 0.459 167 T N 1.485 116.074 114.554 0.059 0.000 2.735 167 T HA -0.058 4.293 4.350 0.001 0.000 0.256 167 T C 2.102 176.806 174.700 0.006 0.000 1.042 167 T CA 1.132 63.283 62.100 0.086 0.000 1.147 167 T CB -0.341 68.623 68.868 0.159 0.000 0.865 167 T HN -0.162 nan 8.240 nan 0.000 0.421 168 V N 2.749 122.654 119.914 -0.015 0.000 2.317 168 V HA -0.168 3.953 4.120 0.001 0.000 0.251 168 V C -0.584 175.447 176.094 -0.105 0.000 1.065 168 V CA 1.917 64.177 62.300 -0.068 0.000 1.049 168 V CB -1.689 30.142 31.823 0.013 0.000 0.651 168 V HN 0.404 nan 8.190 nan 0.000 0.450 169 P HA -0.070 nan 4.420 nan 0.000 0.222 169 P C 1.659 178.918 177.300 -0.068 0.000 1.147 169 P CA 1.278 64.355 63.100 -0.038 0.000 0.790 169 P CB -0.032 31.668 31.700 0.001 0.000 0.780 170 I N -1.365 119.170 120.570 -0.058 0.000 2.286 170 I HA -0.165 4.005 4.170 0.001 0.000 0.245 170 I C 2.171 178.226 176.117 -0.103 0.000 1.104 170 I CA 1.087 62.379 61.300 -0.015 0.000 1.397 170 I CB -0.477 37.576 38.000 0.088 0.000 1.072 170 I HN -0.146 nan 8.210 nan 0.000 0.417 171 I N 0.531 120.880 120.570 -0.368 0.000 2.208 171 I HA -0.342 3.829 4.170 0.001 0.000 0.245 171 I C 2.733 178.545 176.117 -0.509 0.000 1.097 171 I CA 1.459 62.380 61.300 -0.631 0.000 1.363 171 I CB -0.515 36.931 38.000 -0.922 0.000 1.051 171 I HN 0.380 nan 8.210 nan 0.000 0.413 172 Q N 1.110 120.614 119.800 -0.494 0.000 2.124 172 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 172 Q C 1.912 177.820 176.000 -0.155 0.000 0.977 172 Q CA 1.569 57.148 55.803 -0.373 0.000 0.850 172 Q CB -0.243 28.407 28.738 -0.146 0.000 0.901 172 Q HN 0.541 nan 8.270 nan 0.000 0.429 173 N N 0.283 118.920 118.700 -0.105 0.000 2.216 173 N HA -0.166 4.575 4.740 0.001 0.000 0.183 173 N C 1.813 177.325 175.510 0.004 0.000 1.017 173 N CA 1.084 54.117 53.050 -0.029 0.000 0.861 173 N CB -0.009 38.469 38.487 -0.015 0.000 0.986 173 N HN 0.408 nan 8.380 nan 0.000 0.428 174 Q N 0.167 119.967 119.800 -0.000 0.000 2.119 174 Q HA -0.120 4.221 4.340 0.001 0.000 0.201 174 Q C 2.091 178.162 176.000 0.118 0.000 0.972 174 Q CA 1.136 56.989 55.803 0.084 0.000 0.847 174 Q CB 0.027 28.832 28.738 0.111 0.000 0.903 174 Q HN 0.201 nan 8.270 nan 0.000 0.433 175 M N 0.910 120.509 119.600 -0.000 0.000 2.117 175 M HA -0.174 4.307 4.480 0.001 0.000 0.262 175 M C 1.074 177.378 176.300 0.007 0.000 1.065 175 M CA 1.750 57.039 55.300 -0.017 0.000 1.114 175 M CB -0.071 32.491 32.600 -0.063 0.000 1.361 175 M HN 0.154 nan 8.290 nan 0.000 0.408 176 D N -0.007 120.410 120.400 0.027 0.000 2.117 176 D HA -0.071 4.569 4.640 0.001 0.000 0.198 176 D C 1.970 178.318 176.300 0.080 0.000 0.982 176 D CA 1.699 55.727 54.000 0.047 0.000 0.828 176 D CB -0.375 40.453 40.800 0.047 0.000 0.967 176 D HN 0.497 nan 8.370 nan 0.000 0.464 177 A N 0.847 123.740 122.820 0.122 0.000 1.972 177 A HA -0.100 4.221 4.320 0.001 0.000 0.219 177 A C 2.264 179.974 177.584 0.210 0.000 1.169 177 A CA 0.743 52.896 52.037 0.193 0.000 0.635 177 A CB -0.699 18.445 19.000 0.241 0.000 0.810 177 A HN 0.262 nan 8.150 nan 0.000 0.446 178 L N -0.470 120.810 121.223 0.095 0.000 1.994 178 L HA -0.136 4.204 4.340 0.001 0.000 0.208 178 L C 2.385 179.205 176.870 -0.082 0.000 1.071 178 L CA 1.501 56.177 54.840 -0.274 0.000 0.745 178 L CB -0.276 41.495 42.059 -0.480 0.000 0.892 178 L HN 0.412 nan 8.230 nan 0.000 0.431 179 L N -0.310 120.878 121.223 -0.059 0.000 2.187 179 L HA -0.239 4.101 4.340 0.001 0.000 0.213 179 L C 1.863 178.832 176.870 0.166 0.000 1.100 179 L CA 0.887 55.742 54.840 0.025 0.000 0.765 179 L CB -0.748 41.311 42.059 -0.000 0.000 0.904 179 L HN 0.309 nan 8.230 nan 0.000 0.437 180 D N -0.471 120.027 120.400 0.164 0.000 2.378 180 D HA -0.168 4.473 4.640 0.001 0.000 0.222 180 D C 1.813 178.265 176.300 0.253 0.000 0.980 180 D CA 0.627 54.735 54.000 0.180 0.000 0.907 180 D CB -0.092 40.794 40.800 0.143 0.000 0.899 180 D HN 0.207 nan 8.370 nan 0.000 0.527 181 F N 1.959 122.029 119.950 0.200 0.000 2.120 181 F HA -0.229 4.299 4.527 0.001 0.000 0.300 181 F C 1.064 177.079 175.800 0.358 0.000 1.095 181 F CA 1.151 59.334 58.000 0.305 0.000 1.249 181 F CB -0.151 39.044 39.000 0.326 0.000 0.995 181 F HN -0.064 nan 8.300 nan 0.000 0.480 182 N N 0.316 119.232 118.700 0.361 0.000 2.705 182 N HA -0.213 4.528 4.740 0.001 0.000 0.255 182 N C -0.515 175.122 175.510 0.212 0.000 1.008 182 N CA 0.644 53.840 53.050 0.244 0.000 0.742 182 N CB -1.167 37.403 38.487 0.138 0.000 0.906 182 N HN 0.199 nan 8.380 nan 0.000 0.541 183 V N 1.050 121.100 119.914 0.228 0.000 2.716 183 V HA 0.434 4.555 4.120 0.001 0.000 0.304 183 V C 0.412 176.513 176.094 0.011 0.000 1.053 183 V CA -0.583 61.764 62.300 0.077 0.000 0.984 183 V CB 1.881 33.661 31.823 -0.072 0.000 1.021 183 V HN 0.380 nan 8.190 nan 0.000 0.467 184 N N 1.425 120.097 118.700 -0.046 0.000 2.443 184 N HA 0.375 5.116 4.740 0.001 0.000 0.293 184 N C 0.964 176.373 175.510 -0.169 0.000 1.159 184 N CA 0.184 53.185 53.050 -0.081 0.000 0.904 184 N CB 1.890 40.353 38.487 -0.041 0.000 1.214 184 N HN 0.713 nan 8.380 nan 0.000 0.513 185 S N 0.485 116.076 115.700 -0.181 0.000 2.383 185 S HA -0.231 4.240 4.470 0.001 0.000 0.229 185 S C 1.296 175.794 174.600 -0.170 0.000 1.030 185 S CA 1.392 59.463 58.200 -0.216 0.000 1.002 185 S CB -0.566 62.528 63.200 -0.177 0.000 0.829 185 S HN 0.781 nan 8.310 nan 0.000 0.467 186 N N 1.906 120.536 118.700 -0.117 0.000 2.550 186 N HA -0.071 4.670 4.740 0.001 0.000 0.186 186 N C 0.943 176.401 175.510 -0.086 0.000 1.110 186 N CA 0.880 53.877 53.050 -0.089 0.000 0.912 186 N CB -0.579 37.873 38.487 -0.060 0.000 0.968 186 N HN 0.674 nan 8.380 nan 0.000 0.448 187 E N -0.117 120.019 120.200 -0.107 0.000 2.474 187 E HA 0.161 4.512 4.350 0.001 0.000 0.194 187 E C -0.080 176.412 176.600 -0.182 0.000 1.041 187 E CA -0.118 56.218 56.400 -0.106 0.000 0.874 187 E CB 0.192 29.848 29.700 -0.074 0.000 0.914 187 E HN 0.337 nan 8.360 nan 0.000 0.498 188 L N 2.316 123.410 121.223 -0.214 0.000 2.384 188 L HA 0.101 4.442 4.340 0.001 0.000 0.258 188 L C 0.793 177.580 176.870 -0.139 0.000 1.266 188 L CA 0.080 54.788 54.840 -0.219 0.000 1.162 188 L CB -0.230 41.644 42.059 -0.308 0.000 1.375 188 L HN 0.095 nan 8.230 nan 0.000 0.420 189 T N -2.927 111.567 114.554 -0.100 0.000 3.084 189 T HA 0.223 4.574 4.350 0.001 0.000 0.270 189 T C 0.255 174.942 174.700 -0.023 0.000 1.008 189 T CA -0.466 61.599 62.100 -0.057 0.000 0.900 189 T CB -0.251 68.591 68.868 -0.042 0.000 1.084 189 T HN 0.550 nan 8.240 nan 0.000 0.538 190 N N -1.149 117.542 118.700 -0.015 0.000 2.610 190 N HA 0.533 5.274 4.740 0.001 0.000 0.264 190 N C 1.072 176.586 175.510 0.006 0.000 1.348 190 N CA -0.625 52.442 53.050 0.029 0.000 0.819 190 N CB 0.648 39.205 38.487 0.117 0.000 1.521 190 N HN -0.091 nan 8.380 nan 0.000 0.497 191 G N -0.555 108.254 108.800 0.015 0.000 2.471 191 G HA2 -0.130 3.831 3.960 0.001 0.000 0.219 191 G HA3 -0.130 3.831 3.960 0.001 0.000 0.219 191 G C 0.808 175.674 174.900 -0.055 0.000 1.125 191 G CA 0.984 46.072 45.100 -0.019 0.000 0.775 191 G HN 0.317 nan 8.290 nan 0.000 0.548 192 V N 0.826 120.711 119.914 -0.047 0.000 2.255 192 V HA -0.036 4.085 4.120 0.001 0.000 0.243 192 V C 2.488 178.361 176.094 -0.369 0.000 1.038 192 V CA 1.407 63.607 62.300 -0.166 0.000 1.008 192 V CB -0.386 31.406 31.823 -0.052 0.000 0.645 192 V HN 0.410 nan 8.190 nan 0.000 0.449 193 I N 0.210 120.608 120.570 -0.286 0.000 2.394 193 I HA -0.250 3.921 4.170 0.001 0.000 0.251 193 I C 2.210 178.243 176.117 -0.140 0.000 1.136 193 I CA 1.616 62.739 61.300 -0.296 0.000 1.425 193 I CB -0.224 37.717 38.000 -0.097 0.000 1.079 193 I HN 0.442 nan 8.210 nan 0.000 0.425 194 N N 0.651 119.295 118.700 -0.094 0.000 2.120 194 N HA -0.172 4.568 4.740 0.001 0.000 0.188 194 N C 1.957 177.473 175.510 0.009 0.000 1.024 194 N CA 1.137 54.175 53.050 -0.020 0.000 0.852 194 N CB -0.188 38.279 38.487 -0.032 0.000 1.003 194 N HN 0.419 nan 8.380 nan 0.000 0.424 195 A N 1.324 124.107 122.820 -0.062 0.000 1.902 195 A HA -0.052 4.269 4.320 0.001 0.000 0.217 195 A C 2.342 179.903 177.584 -0.039 0.000 1.181 195 A CA 1.678 53.687 52.037 -0.046 0.000 0.623 195 A CB -0.797 18.160 19.000 -0.072 0.000 0.818 195 A HN 0.355 nan 8.150 nan 0.000 0.443 196 A N -1.029 121.703 122.820 -0.146 0.000 1.883 196 A HA -0.099 4.222 4.320 0.001 0.000 0.217 196 A C 2.067 179.578 177.584 -0.122 0.000 1.186 196 A CA 1.732 53.639 52.037 -0.216 0.000 0.624 196 A CB -0.795 17.866 19.000 -0.565 0.000 0.822 196 A HN 0.703 nan 8.150 nan 0.000 0.444 197 F N 0.274 120.116 119.950 -0.180 0.000 2.134 197 F HA -0.201 4.327 4.527 0.001 0.000 0.299 197 F C 2.262 178.081 175.800 0.030 0.000 1.097 197 F CA 1.925 59.866 58.000 -0.099 0.000 1.264 197 F CB -0.199 38.757 39.000 -0.073 0.000 1.001 197 F HN 0.097 nan 8.300 nan 0.000 0.479 198 M N -0.091 119.491 119.600 -0.029 0.000 2.149 198 M HA -0.206 4.275 4.480 0.001 0.000 0.261 198 M C 2.334 178.650 176.300 0.026 0.000 1.064 198 M CA 1.551 56.841 55.300 -0.017 0.000 1.102 198 M CB -1.528 31.103 32.600 0.051 0.000 1.369 198 M HN 0.270 nan 8.290 nan 0.000 0.408 199 L N -0.865 120.371 121.223 0.022 0.000 2.109 199 L HA -0.176 4.165 4.340 0.001 0.000 0.207 199 L C 2.366 179.282 176.870 0.077 0.000 1.086 199 L CA 0.333 55.165 54.840 -0.012 0.000 0.760 199 L CB -0.593 41.366 42.059 -0.166 0.000 0.910 199 L HN 0.193 nan 8.230 nan 0.000 0.437 200 L N -0.607 120.685 121.223 0.115 0.000 2.042 200 L HA -0.246 4.095 4.340 0.001 0.000 0.210 200 L C 2.417 179.280 176.870 -0.012 0.000 1.076 200 L CA 1.801 56.661 54.840 0.032 0.000 0.749 200 L CB -1.184 40.796 42.059 -0.132 0.000 0.893 200 L HN 0.161 nan 8.230 nan 0.000 0.432 201 F N 0.747 120.562 119.950 -0.224 0.000 2.091 201 F HA -0.284 4.243 4.527 0.001 0.000 0.299 201 F C 2.412 178.197 175.800 -0.025 0.000 1.103 201 F CA 1.771 59.700 58.000 -0.119 0.000 1.228 201 F CB -0.171 38.636 39.000 -0.321 0.000 0.984 201 F HN -0.005 nan 8.300 nan 0.000 0.477 202 K N 0.216 120.572 120.400 -0.073 0.000 2.057 202 K HA -0.183 4.138 4.320 0.001 0.000 0.207 202 K C 1.804 178.333 176.600 -0.119 0.000 1.049 202 K CA 1.760 57.968 56.287 -0.131 0.000 0.931 202 K CB -0.815 31.675 32.500 -0.016 0.000 0.714 202 K HN 0.323 nan 8.250 nan 0.000 0.440 203 D N 0.615 120.995 120.400 -0.035 0.000 2.117 203 D HA -0.086 4.554 4.640 0.001 0.000 0.197 203 D C 1.814 178.088 176.300 -0.044 0.000 0.987 203 D CA 1.329 55.348 54.000 0.031 0.000 0.829 203 D CB -0.137 40.774 40.800 0.186 0.000 0.961 203 D HN 0.168 nan 8.370 nan 0.000 0.460 204 A N 1.207 123.936 122.820 -0.152 0.000 1.883 204 A HA -0.169 4.152 4.320 0.001 0.000 0.217 204 A C 2.336 179.853 177.584 -0.111 0.000 1.186 204 A CA 1.689 53.601 52.037 -0.208 0.000 0.624 204 A CB -0.933 17.817 19.000 -0.415 0.000 0.822 204 A HN 0.452 nan 8.150 nan 0.000 0.444 205 I N -3.029 117.421 120.570 -0.201 0.000 2.315 205 I HA -0.201 3.970 4.170 0.001 0.000 0.248 205 I C 2.280 178.415 176.117 0.031 0.000 1.117 205 I CA 1.616 62.851 61.300 -0.108 0.000 1.404 205 I CB -0.504 37.338 38.000 -0.264 0.000 1.071 205 I HN 0.173 nan 8.210 nan 0.000 0.419 206 R N 0.661 121.162 120.500 0.001 0.000 2.090 206 R HA -0.028 4.313 4.340 0.001 0.000 0.228 206 R C 2.330 178.683 176.300 0.087 0.000 1.110 206 R CA 1.124 57.252 56.100 0.047 0.000 0.973 206 R CB -0.497 29.824 30.300 0.035 0.000 0.869 206 R HN 0.326 nan 8.270 nan 0.000 0.440 207 L N 0.347 121.626 121.223 0.093 0.000 2.056 207 L HA -0.117 4.223 4.340 0.001 0.000 0.207 207 L C 2.076 179.031 176.870 0.142 0.000 1.078 207 L CA 1.463 56.362 54.840 0.098 0.000 0.749 207 L CB -0.561 41.545 42.059 0.077 0.000 0.901 207 L HN 0.009 nan 8.230 nan 0.000 0.433 208 F N 0.194 120.175 119.950 0.052 0.000 2.126 208 F HA -0.207 4.320 4.527 0.001 0.000 0.299 208 F C 2.276 178.148 175.800 0.120 0.000 1.096 208 F CA 1.379 59.446 58.000 0.111 0.000 1.255 208 F CB -0.680 38.340 39.000 0.034 0.000 0.997 208 F HN 0.128 nan 8.300 nan 0.000 0.479 209 A N 0.495 123.311 122.820 -0.007 0.000 1.883 209 A HA -0.103 4.218 4.320 0.001 0.000 0.217 209 A C 2.450 179.967 177.584 -0.112 0.000 1.186 209 A CA 2.115 54.093 52.037 -0.098 0.000 0.624 209 A CB -1.628 17.384 19.000 0.021 0.000 0.822 209 A HN 0.511 nan 8.150 nan 0.000 0.444 210 A N -1.907 120.902 122.820 -0.019 0.000 1.930 210 A HA -0.076 4.244 4.320 0.001 0.000 0.217 210 A C 2.161 179.738 177.584 -0.012 0.000 1.175 210 A CA 1.588 53.625 52.037 0.001 0.000 0.627 210 A CB -0.733 18.301 19.000 0.057 0.000 0.815 210 A HN 0.615 nan 8.150 nan 0.000 0.443 211 Y N 1.271 121.464 120.300 -0.179 0.000 2.181 211 Y HA -0.212 4.338 4.550 0.001 0.000 0.288 211 Y C 2.188 177.984 175.900 -0.174 0.000 1.146 211 Y CA 1.592 59.606 58.100 -0.142 0.000 1.164 211 Y CB -0.874 37.566 38.460 -0.033 0.000 0.982 211 Y HN 0.501 nan 8.280 nan 0.000 0.515 212 N N 0.131 118.720 118.700 -0.185 0.000 2.142 212 N HA -0.154 4.587 4.740 0.001 0.000 0.186 212 N C 1.756 177.145 175.510 -0.202 0.000 1.023 212 N CA 1.675 54.550 53.050 -0.292 0.000 0.852 212 N CB -0.186 37.999 38.487 -0.503 0.000 0.998 212 N HN 0.391 nan 8.380 nan 0.000 0.424 213 E N -0.852 119.267 120.200 -0.136 0.000 2.085 213 E HA -0.133 4.218 4.350 0.001 0.000 0.194 213 E C 1.897 178.449 176.600 -0.079 0.000 0.994 213 E CA 1.119 57.469 56.400 -0.084 0.000 0.801 213 E CB -0.344 29.329 29.700 -0.045 0.000 0.743 213 E HN 0.559 nan 8.360 nan 0.000 0.453 214 G N 1.302 110.061 108.800 -0.068 0.000 2.408 214 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 214 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 214 G C 1.558 176.390 174.900 -0.113 0.000 1.150 214 G CA 0.206 45.274 45.100 -0.054 0.000 0.776 214 G HN 0.096 nan 8.290 nan 0.000 0.542 215 I N 0.608 121.039 120.570 -0.231 0.000 2.394 215 I HA -0.039 4.131 4.170 0.001 0.000 0.251 215 I C 2.665 178.649 176.117 -0.221 0.000 1.136 215 I CA 0.792 61.876 61.300 -0.360 0.000 1.425 215 I CB -0.588 36.877 38.000 -0.892 0.000 1.079 215 I HN 0.181 nan 8.210 nan 0.000 0.425 216 I N 1.065 121.534 120.570 -0.168 0.000 2.142 216 I HA -0.334 3.837 4.170 0.001 0.000 0.240 216 I C 2.500 178.579 176.117 -0.063 0.000 1.078 216 I CA 1.371 62.614 61.300 -0.095 0.000 1.343 216 I CB -0.433 37.526 38.000 -0.069 0.000 1.046 216 I HN 0.277 nan 8.210 nan 0.000 0.405 217 N N 1.272 119.939 118.700 -0.055 0.000 2.061 217 N HA -0.223 4.517 4.740 0.001 0.000 0.193 217 N C 1.821 177.313 175.510 -0.030 0.000 1.030 217 N CA 1.619 54.650 53.050 -0.032 0.000 0.856 217 N CB -0.410 38.062 38.487 -0.025 0.000 1.023 217 N HN 0.149 nan 8.380 nan 0.000 0.424 218 L N 0.625 121.818 121.223 -0.049 0.000 1.934 218 L HA -0.194 4.147 4.340 0.001 0.000 0.227 218 L C 2.195 179.037 176.870 -0.047 0.000 1.084 218 L CA 1.491 56.307 54.840 -0.040 0.000 0.790 218 L CB -1.224 40.794 42.059 -0.068 0.000 0.896 218 L HN 0.156 nan 8.230 nan 0.000 0.437 219 L N -0.125 121.030 121.223 -0.114 0.000 2.082 219 L HA -0.355 3.986 4.340 0.001 0.000 0.223 219 L C 2.591 179.446 176.870 -0.024 0.000 1.086 219 L CA 2.126 56.883 54.840 -0.139 0.000 0.793 219 L CB -1.286 40.703 42.059 -0.116 0.000 0.896 219 L HN 0.523 nan 8.230 nan 0.000 0.441 220 E N -0.627 119.577 120.200 0.006 0.000 2.070 220 E HA -0.262 4.089 4.350 0.001 0.000 0.197 220 E C 1.958 178.598 176.600 0.067 0.000 1.004 220 E CA 1.775 58.203 56.400 0.046 0.000 0.805 220 E CB 0.041 29.754 29.700 0.022 0.000 0.744 220 E HN 0.503 nan 8.360 nan 0.000 0.451 221 K N -0.997 119.424 120.400 0.035 0.000 2.356 221 K HA -0.047 4.273 4.320 0.001 0.000 0.195 221 K C 1.771 178.374 176.600 0.005 0.000 1.037 221 K CA 0.120 56.423 56.287 0.028 0.000 1.014 221 K CB -0.020 32.487 32.500 0.011 0.000 0.815 221 K HN 0.165 nan 8.250 nan 0.000 0.507 222 Y N 1.004 121.180 120.300 -0.206 0.000 2.114 222 Y HA -0.297 4.254 4.550 0.001 0.000 0.282 222 Y C 1.578 177.281 175.900 -0.330 0.000 1.165 222 Y CA 1.730 59.618 58.100 -0.353 0.000 1.148 222 Y CB -0.200 37.883 38.460 -0.628 0.000 0.972 222 Y HN -0.078 nan 8.280 nan 0.000 0.504 223 F N -0.199 119.758 119.950 0.012 0.000 2.234 223 F HA -0.136 4.392 4.527 0.001 0.000 0.299 223 F C 2.246 177.986 175.800 -0.100 0.000 1.087 223 F CA 1.622 59.584 58.000 -0.063 0.000 1.340 223 F CB -0.588 38.429 39.000 0.028 0.000 1.031 223 F HN 0.120 nan 8.300 nan 0.000 0.500 224 D N 0.910 121.353 120.400 0.071 0.000 2.323 224 D HA 0.012 4.652 4.640 0.001 0.000 0.239 224 D C 0.181 176.458 176.300 -0.037 0.000 1.129 224 D CA 0.108 54.122 54.000 0.023 0.000 0.865 224 D CB -0.067 40.758 40.800 0.041 0.000 0.913 224 D HN 0.268 nan 8.370 nan 0.000 0.517 225 M N -1.185 118.353 119.600 -0.104 0.000 2.662 225 M HA 0.376 4.856 4.480 0.001 0.000 0.310 225 M C -0.291 175.934 176.300 -0.125 0.000 1.204 225 M CA -1.042 54.189 55.300 -0.115 0.000 0.891 225 M CB 2.538 35.059 32.600 -0.132 0.000 1.732 225 M HN -0.399 nan 8.290 nan 0.000 0.467 226 K N 1.869 122.217 120.400 -0.086 0.000 2.542 226 K HA -0.077 4.243 4.320 0.001 0.000 0.276 226 K C 0.799 177.344 176.600 -0.090 0.000 0.963 226 K CA 0.362 56.607 56.287 -0.070 0.000 0.975 226 K CB 0.681 33.153 32.500 -0.047 0.000 0.901 226 K HN 0.896 nan 8.250 nan 0.000 0.506 227 K N 3.043 123.403 120.400 -0.066 0.000 2.002 227 K HA -0.223 4.097 4.320 0.001 0.000 0.209 227 K C 1.133 177.703 176.600 -0.050 0.000 1.048 227 K CA 1.773 58.022 56.287 -0.062 0.000 0.930 227 K CB -0.076 32.403 32.500 -0.035 0.000 0.714 227 K HN 0.596 nan 8.250 nan 0.000 0.438 228 N N 1.031 119.712 118.700 -0.032 0.000 2.270 228 N HA -0.113 4.628 4.740 0.001 0.000 0.181 228 N C 1.908 177.409 175.510 -0.015 0.000 1.016 228 N CA 0.840 53.881 53.050 -0.015 0.000 0.870 228 N CB -0.086 38.397 38.487 -0.007 0.000 0.979 228 N HN 0.354 nan 8.380 nan 0.000 0.431 229 Q N 0.594 120.375 119.800 -0.031 0.000 1.956 229 Q HA -0.161 4.180 4.340 0.001 0.000 0.208 229 Q C 2.279 178.258 176.000 -0.034 0.000 0.998 229 Q CA 1.607 57.392 55.803 -0.031 0.000 0.855 229 Q CB -0.397 28.310 28.738 -0.052 0.000 0.928 229 Q HN 0.363 nan 8.270 nan 0.000 0.418 230 C N 0.677 119.902 119.300 -0.124 0.000 2.391 230 C HA -0.231 4.230 4.460 0.001 0.000 0.276 230 C C 2.608 177.622 174.990 0.040 0.000 1.191 230 C CA 1.249 60.145 59.018 -0.204 0.000 1.808 230 C CB -0.819 26.694 27.740 -0.378 0.000 2.095 230 C HN 0.484 nan 8.230 nan 0.000 0.478 231 K N 0.187 120.602 120.400 0.025 0.000 2.155 231 K HA -0.136 4.185 4.320 0.001 0.000 0.203 231 K C 2.014 178.661 176.600 0.079 0.000 1.052 231 K CA 1.269 57.593 56.287 0.062 0.000 0.948 231 K CB -0.131 32.389 32.500 0.035 0.000 0.728 231 K HN 0.571 nan 8.250 nan 0.000 0.448 232 E N -0.696 119.544 120.200 0.066 0.000 2.021 232 E HA -0.083 4.268 4.350 0.001 0.000 0.189 232 E C 1.938 178.595 176.600 0.095 0.000 0.980 232 E CA 0.923 57.362 56.400 0.065 0.000 0.803 232 E CB -0.187 29.539 29.700 0.044 0.000 0.766 232 E HN 0.467 nan 8.360 nan 0.000 0.449 233 G N 1.695 110.571 108.800 0.127 0.000 2.556 233 G HA2 -0.315 3.645 3.960 0.001 0.000 0.220 233 G HA3 -0.315 3.645 3.960 0.001 0.000 0.220 233 G C 1.503 176.484 174.900 0.135 0.000 1.156 233 G CA 1.140 46.338 45.100 0.163 0.000 0.766 233 G HN 0.238 nan 8.290 nan 0.000 0.583 234 L N 0.898 122.230 121.223 0.182 0.000 2.042 234 L HA -0.039 4.302 4.340 0.001 0.000 0.210 234 L C 2.190 179.125 176.870 0.109 0.000 1.076 234 L CA 2.556 57.458 54.840 0.103 0.000 0.749 234 L CB -0.687 41.455 42.059 0.138 0.000 0.893 234 L HN 0.224 nan 8.230 nan 0.000 0.432 235 D N -0.956 119.506 120.400 0.103 0.000 2.178 235 D HA -0.159 4.482 4.640 0.001 0.000 0.202 235 D C 2.216 178.578 176.300 0.104 0.000 0.974 235 D CA 1.153 55.209 54.000 0.094 0.000 0.841 235 D CB 0.002 40.847 40.800 0.075 0.000 0.953 235 D HN 0.470 nan 8.370 nan 0.000 0.478 236 I N -0.620 120.015 120.570 0.108 0.000 2.193 236 I HA -0.243 3.927 4.170 0.001 0.000 0.240 236 I C 2.007 178.203 176.117 0.133 0.000 1.084 236 I CA 0.735 62.106 61.300 0.119 0.000 1.365 236 I CB -0.363 37.694 38.000 0.095 0.000 1.064 236 I HN 0.051 nan 8.210 nan 0.000 0.410 237 Y N 2.057 122.343 120.300 -0.023 0.000 2.193 237 Y HA -0.293 4.258 4.550 0.001 0.000 0.285 237 Y C 2.508 178.445 175.900 0.062 0.000 1.166 237 Y CA 1.703 59.774 58.100 -0.048 0.000 1.181 237 Y CB -0.094 38.262 38.460 -0.172 0.000 0.976 237 Y HN -0.003 nan 8.280 nan 0.000 0.520 238 K N 0.066 120.566 120.400 0.166 0.000 2.002 238 K HA -0.198 4.123 4.320 0.001 0.000 0.209 238 K C 2.087 178.718 176.600 0.051 0.000 1.048 238 K CA 1.933 58.284 56.287 0.108 0.000 0.930 238 K CB -0.186 32.379 32.500 0.108 0.000 0.714 238 K HN 0.272 nan 8.250 nan 0.000 0.438 239 K N 0.016 120.468 120.400 0.087 0.000 2.148 239 K HA -0.112 4.209 4.320 0.001 0.000 0.204 239 K C 1.896 178.560 176.600 0.106 0.000 1.050 239 K CA 0.894 57.237 56.287 0.093 0.000 0.942 239 K CB -0.188 32.384 32.500 0.120 0.000 0.724 239 K HN 0.064 nan 8.250 nan 0.000 0.446 240 F N 1.844 121.743 119.950 -0.085 0.000 2.065 240 F HA -0.248 4.279 4.527 0.001 0.000 0.298 240 F C 1.578 177.207 175.800 -0.284 0.000 1.112 240 F CA 1.515 59.356 58.000 -0.266 0.000 1.212 240 F CB -0.212 38.515 39.000 -0.456 0.000 0.975 240 F HN -0.107 nan 8.300 nan 0.000 0.476 241 L N -0.755 120.337 121.223 -0.218 0.000 2.127 241 L HA -0.244 4.096 4.340 0.001 0.000 0.211 241 L C 2.471 179.217 176.870 -0.206 0.000 1.089 241 L CA 1.821 56.494 54.840 -0.279 0.000 0.757 241 L CB -1.264 40.682 42.059 -0.188 0.000 0.899 241 L HN 0.219 nan 8.230 nan 0.000 0.434 242 T N -0.889 113.593 114.554 -0.120 0.000 2.904 242 T HA -0.096 4.255 4.350 0.001 0.000 0.267 242 T C 2.039 176.690 174.700 -0.082 0.000 1.059 242 T CA 1.030 63.089 62.100 -0.069 0.000 1.137 242 T CB 0.057 68.915 68.868 -0.016 0.000 0.879 242 T HN 0.177 nan 8.240 nan 0.000 0.467 243 R N 0.047 120.484 120.500 -0.106 0.000 2.153 243 R HA 0.222 4.563 4.340 0.001 0.000 0.218 243 R C 2.164 178.359 176.300 -0.174 0.000 1.072 243 R CA 0.687 56.742 56.100 -0.074 0.000 0.990 243 R CB -0.253 30.082 30.300 0.059 0.000 0.889 243 R HN 0.269 nan 8.270 nan 0.000 0.452 244 M N 0.027 119.420 119.600 -0.343 0.000 2.149 244 M HA -0.165 4.315 4.480 0.001 0.000 0.261 244 M C 2.088 178.263 176.300 -0.208 0.000 1.064 244 M CA 1.988 57.068 55.300 -0.366 0.000 1.102 244 M CB -0.218 32.097 32.600 -0.475 0.000 1.369 244 M HN 0.238 nan 8.290 nan 0.000 0.408 245 T N -2.336 112.132 114.554 -0.144 0.000 3.014 245 T HA -0.039 4.311 4.350 0.001 0.000 0.263 245 T C 2.029 176.702 174.700 -0.045 0.000 1.078 245 T CA 0.900 62.951 62.100 -0.082 0.000 1.135 245 T CB -0.283 68.552 68.868 -0.055 0.000 0.895 245 T HN 0.427 nan 8.240 nan 0.000 0.480 246 R N 0.264 120.742 120.500 -0.037 0.000 2.092 246 R HA 0.081 4.422 4.340 0.001 0.000 0.231 246 R C 2.525 178.843 176.300 0.029 0.000 1.119 246 R CA 1.504 57.611 56.100 0.011 0.000 0.970 246 R CB -0.489 29.822 30.300 0.017 0.000 0.864 246 R HN 0.645 nan 8.270 nan 0.000 0.440 247 I N -0.665 119.881 120.570 -0.039 0.000 2.286 247 I HA -0.192 3.978 4.170 0.001 0.000 0.248 247 I C 2.086 178.211 176.117 0.012 0.000 1.115 247 I CA 1.656 62.927 61.300 -0.048 0.000 1.392 247 I CB -0.359 37.524 38.000 -0.194 0.000 1.065 247 I HN -0.049 nan 8.210 nan 0.000 0.418 248 S N 0.528 116.200 115.700 -0.046 0.000 2.359 248 S HA -0.212 4.259 4.470 0.001 0.000 0.224 248 S C 2.009 176.634 174.600 0.041 0.000 1.035 248 S CA 1.737 59.923 58.200 -0.024 0.000 1.018 248 S CB -0.457 62.716 63.200 -0.045 0.000 0.876 248 S HN 0.602 nan 8.310 nan 0.000 0.448 249 E N 0.179 120.417 120.200 0.063 0.000 2.110 249 E HA -0.115 4.235 4.350 0.001 0.000 0.193 249 E C 1.727 178.409 176.600 0.136 0.000 0.988 249 E CA 0.820 57.269 56.400 0.082 0.000 0.804 249 E CB -0.546 29.202 29.700 0.081 0.000 0.745 249 E HN 0.673 nan 8.360 nan 0.000 0.458 250 F N 1.363 121.347 119.950 0.057 0.000 2.102 250 F HA -0.153 4.375 4.527 0.001 0.000 0.298 250 F C 2.150 178.042 175.800 0.152 0.000 1.105 250 F CA 1.200 59.272 58.000 0.120 0.000 1.239 250 F CB -0.163 38.900 39.000 0.105 0.000 0.991 250 F HN -0.081 nan 8.300 nan 0.000 0.474 251 L N 0.347 121.702 121.223 0.220 0.000 2.275 251 L HA -0.172 4.168 4.340 0.001 0.000 0.215 251 L C 2.402 179.297 176.870 0.042 0.000 1.119 251 L CA 1.344 56.273 54.840 0.148 0.000 0.790 251 L CB -0.699 41.449 42.059 0.148 0.000 0.919 251 L HN 0.185 nan 8.230 nan 0.000 0.443 252 K N 0.335 120.745 120.400 0.016 0.000 2.155 252 K HA -0.093 4.228 4.320 0.001 0.000 0.203 252 K C 1.910 178.475 176.600 -0.058 0.000 1.052 252 K CA 0.901 57.179 56.287 -0.015 0.000 0.948 252 K CB 0.152 32.649 32.500 -0.006 0.000 0.728 252 K HN 0.072 nan 8.250 nan 0.000 0.448 253 V N 1.492 121.349 119.914 -0.096 0.000 2.427 253 V HA -0.183 3.938 4.120 0.001 0.000 0.248 253 V C 2.472 178.458 176.094 -0.179 0.000 1.051 253 V CA 1.857 64.057 62.300 -0.167 0.000 1.048 253 V CB -0.495 31.192 31.823 -0.226 0.000 0.666 253 V HN 0.508 nan 8.190 nan 0.000 0.456 254 A N -0.230 122.522 122.820 -0.114 0.000 1.930 254 A HA -0.245 4.075 4.320 0.001 0.000 0.217 254 A C 2.276 179.789 177.584 -0.118 0.000 1.175 254 A CA 1.844 53.828 52.037 -0.089 0.000 0.627 254 A CB -0.421 18.505 19.000 -0.123 0.000 0.815 254 A HN 0.639 nan 8.150 nan 0.000 0.443 255 E N -0.245 119.909 120.200 -0.076 0.000 2.072 255 E HA -0.255 4.095 4.350 0.001 0.000 0.191 255 E C 2.113 178.669 176.600 -0.075 0.000 0.985 255 E CA 1.351 57.715 56.400 -0.060 0.000 0.801 255 E CB -0.207 29.476 29.700 -0.029 0.000 0.750 255 E HN 0.736 nan 8.360 nan 0.000 0.452 256 Q N -0.042 119.706 119.800 -0.086 0.000 2.096 256 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 256 Q C 2.293 178.227 176.000 -0.110 0.000 0.982 256 Q CA 1.607 57.355 55.803 -0.092 0.000 0.850 256 Q CB 0.004 28.681 28.738 -0.102 0.000 0.901 256 Q HN 0.213 nan 8.270 nan 0.000 0.422 257 V N -0.862 118.965 119.914 -0.145 0.000 2.626 257 V HA -0.117 4.004 4.120 0.001 0.000 0.252 257 V C 1.362 177.388 176.094 -0.113 0.000 1.067 257 V CA 1.799 64.006 62.300 -0.156 0.000 1.081 257 V CB 0.072 31.765 31.823 -0.216 0.000 0.686 257 V HN 0.726 nan 8.190 nan 0.000 0.468 258 G N -0.792 107.948 108.800 -0.100 0.000 2.205 258 G HA2 -0.160 3.800 3.960 0.001 0.000 0.180 258 G HA3 -0.160 3.800 3.960 0.001 0.000 0.180 258 G C 0.117 174.966 174.900 -0.084 0.000 1.004 258 G CA -0.123 44.929 45.100 -0.079 0.000 0.670 258 G HN 0.397 nan 8.290 nan 0.000 0.496 259 I N 1.905 122.400 120.570 -0.123 0.000 2.845 259 I HA 0.031 4.201 4.170 0.001 0.000 0.296 259 I C 0.903 176.969 176.117 -0.084 0.000 1.216 259 I CA 0.025 61.230 61.300 -0.158 0.000 1.438 259 I CB 0.407 38.191 38.000 -0.360 0.000 1.342 259 I HN 0.189 nan 8.210 nan 0.000 0.577 260 D N 5.533 125.905 120.400 -0.048 0.000 2.531 260 D HA -0.084 4.557 4.640 0.001 0.000 0.239 260 D C 1.037 177.348 176.300 0.018 0.000 1.144 260 D CA 0.171 54.168 54.000 -0.005 0.000 0.869 260 D CB 0.742 41.551 40.800 0.016 0.000 1.160 260 D HN 0.286 nan 8.370 nan 0.000 0.484 261 R N 2.589 123.100 120.500 0.019 0.000 2.189 261 R HA 0.067 4.407 4.340 0.001 0.000 0.223 261 R C 2.200 178.534 176.300 0.056 0.000 1.092 261 R CA 1.052 57.172 56.100 0.035 0.000 0.989 261 R CB -0.359 29.954 30.300 0.021 0.000 0.876 261 R HN 0.580 nan 8.270 nan 0.000 0.457 262 G N 0.324 109.156 108.800 0.053 0.000 2.470 262 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 262 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 262 G C 0.678 175.632 174.900 0.089 0.000 1.121 262 G CA 0.705 45.842 45.100 0.062 0.000 0.766 262 G HN 0.220 nan 8.290 nan 0.000 0.553 263 D N -0.040 120.434 120.400 0.123 0.000 2.348 263 D HA 0.111 4.752 4.640 0.001 0.000 0.211 263 D C 0.884 177.339 176.300 0.258 0.000 0.998 263 D CA -0.006 54.108 54.000 0.191 0.000 0.873 263 D CB 0.515 41.468 40.800 0.255 0.000 0.925 263 D HN 0.268 nan 8.370 nan 0.000 0.524 264 I N 3.090 123.796 120.570 0.226 0.000 2.371 264 I HA 0.154 4.324 4.170 0.001 0.000 0.290 264 I C -1.966 174.228 176.117 0.127 0.000 1.028 264 I CA -1.772 59.668 61.300 0.234 0.000 1.345 264 I CB 1.269 39.384 38.000 0.191 0.000 1.407 264 I HN -0.244 nan 8.210 nan 0.000 0.501 265 P HA 0.134 nan 4.420 nan 0.000 0.277 265 P C -1.054 176.280 177.300 0.058 0.000 1.240 265 P CA -0.409 62.737 63.100 0.078 0.000 0.798 265 P CB 0.741 32.497 31.700 0.092 0.000 0.979 266 D N 1.651 122.095 120.400 0.074 0.000 2.316 266 D HA 0.128 4.769 4.640 0.001 0.000 0.245 266 D C -0.243 176.102 176.300 0.076 0.000 1.171 266 D CA -0.178 53.858 54.000 0.060 0.000 0.856 266 D CB 0.021 40.859 40.800 0.063 0.000 1.090 266 D HN 0.214 nan 8.370 nan 0.000 0.476 267 L N 3.720 124.961 121.223 0.029 0.000 2.422 267 L HA 0.194 4.535 4.340 0.001 0.000 0.256 267 L C 0.383 177.286 176.870 0.055 0.000 1.202 267 L CA -0.370 54.491 54.840 0.035 0.000 1.119 267 L CB -0.230 41.773 42.059 -0.093 0.000 1.383 267 L HN 0.369 nan 8.230 nan 0.000 0.411 268 S N 0.721 116.470 115.700 0.082 0.000 2.300 268 S HA 0.421 4.892 4.470 0.001 0.000 0.172 268 S C -0.496 174.156 174.600 0.086 0.000 1.484 268 S CA -0.716 57.523 58.200 0.067 0.000 1.265 268 S CB 0.713 63.943 63.200 0.049 0.000 1.313 268 S HN 0.483 nan 8.310 nan 0.000 0.387 269 Q N 1.171 121.041 119.800 0.116 0.000 2.296 269 Q HA 0.638 4.978 4.340 0.001 0.000 0.254 269 Q C -0.148 175.949 176.000 0.163 0.000 0.936 269 Q CA 0.710 56.590 55.803 0.128 0.000 0.834 269 Q CB 1.281 30.102 28.738 0.140 0.000 1.340 269 Q HN 1.438 nan 8.270 nan 0.000 0.428 270 A N 4.231 127.135 122.820 0.140 0.000 3.157 270 A HA -0.080 4.241 4.320 0.001 0.000 0.237 270 A C -1.864 175.866 177.584 0.244 0.000 1.330 270 A CA 0.797 52.932 52.037 0.165 0.000 0.992 270 A CB -1.745 17.324 19.000 0.115 0.000 1.131 270 A HN 0.660 nan 8.150 nan 0.000 0.781 271 P HA 0.249 nan 4.420 nan 0.000 0.290 271 P C 0.990 178.418 177.300 0.213 0.000 1.447 271 P CA 0.733 63.966 63.100 0.221 0.000 1.127 271 P CB 0.151 31.914 31.700 0.105 0.000 1.555 272 S N 0.029 115.829 115.700 0.167 0.000 2.345 272 S HA -0.083 4.388 4.470 0.001 0.000 0.220 272 S C 1.815 176.483 174.600 0.112 0.000 1.031 272 S CA 0.970 59.239 58.200 0.115 0.000 0.996 272 S CB -1.293 61.954 63.200 0.080 0.000 0.882 272 S HN 0.094 nan 8.310 nan 0.000 0.445 273 S N 1.846 117.602 115.700 0.093 0.000 2.872 273 S HA 0.163 4.634 4.470 0.001 0.000 0.240 273 S C 1.186 175.699 174.600 -0.144 0.000 0.983 273 S CA -0.063 58.119 58.200 -0.030 0.000 1.012 273 S CB -0.851 62.274 63.200 -0.125 0.000 0.797 273 S HN 0.364 nan 8.310 nan 0.000 0.540 274 L N 0.674 121.897 121.223 -0.000 0.000 2.551 274 L HA -0.007 4.334 4.340 0.001 0.000 0.230 274 L C 0.309 177.142 176.870 -0.060 0.000 1.163 274 L CA 1.090 55.919 54.840 -0.017 0.000 0.826 274 L CB -0.161 41.977 42.059 0.131 0.000 0.943 274 L HN 0.400 nan 8.230 nan 0.000 0.452 275 L N 0.736 121.938 121.223 -0.035 0.000 2.865 275 L HA 0.082 4.422 4.340 0.001 0.000 0.233 275 L C 0.240 177.135 176.870 0.043 0.000 1.320 275 L CA -0.247 54.597 54.840 0.006 0.000 1.225 275 L CB -0.215 41.856 42.059 0.020 0.000 1.542 275 L HN 0.181 nan 8.230 nan 0.000 0.432 276 D N -1.680 118.723 120.400 0.005 0.000 2.520 276 D HA 0.058 4.698 4.640 0.001 0.000 0.223 276 D C 1.539 177.902 176.300 0.105 0.000 1.186 276 D CA -0.014 54.059 54.000 0.123 0.000 0.821 276 D CB 0.490 41.271 40.800 -0.031 0.000 1.072 276 D HN 0.112 nan 8.370 nan 0.000 0.518 277 A N 0.354 123.192 122.820 0.031 0.000 2.248 277 A HA 0.149 4.469 4.320 0.001 0.000 0.210 277 A C 1.629 179.256 177.584 0.071 0.000 1.174 277 A CA 0.621 52.689 52.037 0.052 0.000 0.750 277 A CB -0.458 18.562 19.000 0.033 0.000 0.780 277 A HN 0.372 nan 8.150 nan 0.000 0.478 278 L N -1.848 119.425 121.223 0.084 0.000 2.817 278 L HA 0.156 4.497 4.340 0.001 0.000 0.248 278 L C 1.806 178.745 176.870 0.115 0.000 1.133 278 L CA 0.125 55.004 54.840 0.065 0.000 0.935 278 L CB 0.104 42.175 42.059 0.020 0.000 1.266 278 L HN 0.361 nan 8.230 nan 0.000 0.535 279 E N 1.807 122.122 120.200 0.191 0.000 2.515 279 E HA -0.148 4.202 4.350 0.001 0.000 0.201 279 E C 0.216 176.906 176.600 0.150 0.000 1.071 279 E CA 0.330 56.865 56.400 0.225 0.000 0.880 279 E CB 0.231 30.168 29.700 0.395 0.000 0.828 279 E HN 0.598 nan 8.360 nan 0.000 0.540 280 Q N 0.187 120.065 119.800 0.131 0.000 3.035 280 Q HA 0.171 4.511 4.340 0.001 0.000 0.354 280 Q C -0.073 176.017 176.000 0.150 0.000 1.247 280 Q CA -0.367 55.498 55.803 0.102 0.000 1.068 280 Q CB 0.258 29.045 28.738 0.082 0.000 1.424 280 Q HN 0.028 nan 8.270 nan 0.000 0.486 281 H N 0.000 119.091 119.070 0.034 0.000 2.539 281 H HA 0.000 4.557 4.556 0.001 0.000 0.296 281 H CA 0.000 56.063 56.048 0.025 0.000 1.023 281 H CB 0.000 29.777 29.762 0.025 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496