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 3f1c_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIYAQILAG XXXXXMXNVS MPKQFLPLNG KPIIVHTVEK FILNTRFDKI DATA SEQUENCE LISSPKEWMN HAEDNIKKYI SDDRIVVIEG GEDRNETIMN GIRFVEKTYG DATA SEQUENCE LTDDDIIVTH DAVRPFLTHR IIEENIDAAL ETGAVDTVIE ALDTIVESSN DATA SEQUENCE HEVITDIPVR DHMYQGQTPQ SFNMKKVFNH YQNLTPEKKQ ILTDACKICL DATA SEQUENCE LAGDDVKLVK GEIFNIKITT PYDLKVANAI IQERI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.612 174.600 0.020 0.000 1.055 0 S CA 0.000 58.218 58.200 0.029 0.000 1.107 0 S CB 0.000 63.214 63.200 0.023 0.000 0.593 1 L N 2.987 124.244 121.223 0.055 0.000 2.325 1 L HA 0.681 5.020 4.340 -0.000 0.000 0.279 1 L C -0.227 176.666 176.870 0.039 0.000 1.054 1 L CA -0.613 54.230 54.840 0.005 0.000 0.804 1 L CB 1.195 43.275 42.059 0.034 0.000 1.200 1 L HN 0.813 nan 8.230 nan 0.000 0.436 2 I N 3.150 123.650 120.570 -0.118 0.000 2.389 2 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 2 I C -1.136 174.990 176.117 0.015 0.000 0.999 2 I CA -0.601 60.713 61.300 0.023 0.000 1.129 2 I CB 1.267 39.234 38.000 -0.055 0.000 1.288 2 I HN 0.380 nan 8.210 nan 0.000 0.444 3 Y N 3.969 124.441 120.300 0.286 0.000 2.524 3 Y HA 0.768 5.317 4.550 -0.000 0.000 0.344 3 Y C 0.238 176.267 175.900 0.214 0.000 1.012 3 Y CA -0.832 57.410 58.100 0.237 0.000 1.068 3 Y CB 2.095 40.626 38.460 0.117 0.000 1.249 3 Y HN 0.558 nan 8.280 nan 0.000 0.468 4 A N 2.005 124.840 122.820 0.025 0.000 2.340 4 A HA 0.712 5.031 4.320 -0.000 0.000 0.331 4 A C -1.228 176.251 177.584 -0.176 0.000 1.140 4 A CA -0.730 51.127 52.037 -0.299 0.000 0.801 4 A CB 1.538 19.948 19.000 -0.983 0.000 1.234 4 A HN 0.729 nan 8.150 nan 0.000 0.469 5 Q N 1.555 121.248 119.800 -0.179 0.000 2.292 5 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 5 Q C -1.869 174.000 176.000 -0.217 0.000 1.024 5 Q CA -0.324 55.392 55.803 -0.145 0.000 0.768 5 Q CB 1.291 30.013 28.738 -0.027 0.000 1.250 5 Q HN 0.712 nan 8.270 nan 0.000 0.447 6 I N 4.983 125.396 120.570 -0.261 0.000 2.339 6 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 6 I C -0.994 175.024 176.117 -0.165 0.000 0.994 6 I CA -0.628 60.521 61.300 -0.251 0.000 1.191 6 I CB 1.110 38.915 38.000 -0.326 0.000 1.343 6 I HN 0.463 nan 8.210 nan 0.000 0.458 7 L N 6.471 127.606 121.223 -0.147 0.000 2.346 7 L HA 0.847 5.187 4.340 -0.000 0.000 0.276 7 L C -0.060 176.721 176.870 -0.148 0.000 1.006 7 L CA -0.378 54.389 54.840 -0.123 0.000 0.817 7 L CB 1.811 43.819 42.059 -0.086 0.000 1.272 7 L HN 0.619 nan 8.230 nan 0.000 0.421 8 A N 1.379 124.111 122.820 -0.147 0.000 2.356 8 A HA 0.882 5.202 4.320 -0.000 0.000 0.323 8 A C 0.424 177.936 177.584 -0.121 0.000 1.119 8 A CA -0.134 51.802 52.037 -0.168 0.000 0.790 8 A CB 0.998 19.851 19.000 -0.246 0.000 1.273 8 A HN 1.019 nan 8.150 nan 0.000 0.452 18 V N -3.146 116.814 119.914 0.076 0.000 3.645 18 V HA 0.523 4.643 4.120 -0.000 0.000 0.275 18 V C 0.813 176.995 176.094 0.147 0.000 1.356 18 V CA -0.034 62.333 62.300 0.111 0.000 1.051 18 V CB 0.385 32.255 31.823 0.079 0.000 0.828 18 V HN 0.078 nan 8.190 nan 0.000 0.441 19 S N 2.366 118.121 115.700 0.090 0.000 2.563 19 S HA 0.277 4.747 4.470 -0.000 0.000 0.284 19 S C -0.013 174.612 174.600 0.041 0.000 1.331 19 S CA 0.072 58.305 58.200 0.056 0.000 1.047 19 S CB 0.401 63.600 63.200 -0.001 0.000 0.859 19 S HN 0.675 nan 8.310 nan 0.000 0.514 20 M N 4.295 123.878 119.600 -0.029 0.000 2.238 20 M HA 0.183 4.663 4.480 -0.000 0.000 0.350 20 M C -2.416 173.637 176.300 -0.411 0.000 1.321 20 M CA -1.432 53.659 55.300 -0.349 0.000 1.097 20 M CB 0.282 32.684 32.600 -0.330 0.000 1.713 20 M HN 0.250 nan 8.290 nan 0.000 0.455 21 P HA -0.007 nan 4.420 nan 0.000 0.262 21 P C -0.431 176.585 177.300 -0.473 0.000 1.182 21 P CA 0.342 63.113 63.100 -0.548 0.000 0.761 21 P CB 0.365 31.575 31.700 -0.817 0.000 0.795 22 K N 2.624 122.832 120.400 -0.320 0.000 2.360 22 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 22 K C 1.781 178.243 176.600 -0.230 0.000 1.046 22 K CA 0.974 57.129 56.287 -0.221 0.000 0.945 22 K CB 0.037 32.445 32.500 -0.153 0.000 0.750 22 K HN 0.626 nan 8.250 nan 0.000 0.464 23 Q N -0.018 119.565 119.800 -0.361 0.000 2.437 23 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 23 Q C 1.031 176.921 176.000 -0.183 0.000 0.972 23 Q CA 1.138 56.753 55.803 -0.314 0.000 0.903 23 Q CB -0.083 28.413 28.738 -0.403 0.000 0.967 23 Q HN 0.227 nan 8.270 nan 0.000 0.486 24 F N 0.673 120.547 119.950 -0.126 0.000 2.743 24 F HA 0.208 4.735 4.527 -0.001 0.000 0.297 24 F C 0.625 176.391 175.800 -0.058 0.000 1.131 24 F CA -0.794 57.160 58.000 -0.076 0.000 1.426 24 F CB -0.154 38.766 39.000 -0.134 0.000 1.116 24 F HN -0.014 nan 8.300 nan 0.000 0.583 25 L N 1.972 123.238 121.223 0.072 0.000 2.456 25 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 25 L C -2.055 174.841 176.870 0.043 0.000 1.189 25 L CA -1.874 52.987 54.840 0.036 0.000 0.846 25 L CB -0.474 41.578 42.059 -0.011 0.000 1.111 25 L HN -0.180 nan 8.230 nan 0.000 0.475 26 P HA 0.273 nan 4.420 nan 0.000 0.275 26 P C -1.155 176.173 177.300 0.047 0.000 1.227 26 P CA -0.382 62.751 63.100 0.054 0.000 0.781 26 P CB 0.915 32.651 31.700 0.060 0.000 0.906 27 L N 3.512 124.785 121.223 0.083 0.000 2.404 27 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 27 L C -0.195 176.766 176.870 0.152 0.000 0.980 27 L CA -0.373 54.496 54.840 0.049 0.000 0.836 27 L CB 0.663 42.653 42.059 -0.115 0.000 1.238 27 L HN 0.332 nan 8.230 nan 0.000 0.408 28 N N 4.260 123.018 118.700 0.096 0.000 2.714 28 N HA -0.175 4.564 4.740 -0.000 0.000 0.252 28 N C 0.901 176.484 175.510 0.122 0.000 1.014 28 N CA 1.818 54.934 53.050 0.110 0.000 0.735 28 N CB -0.901 37.662 38.487 0.126 0.000 0.924 28 N HN 1.426 nan 8.380 nan 0.000 0.540 29 G N -1.179 107.681 108.800 0.099 0.000 2.176 29 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.253 29 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.253 29 G C -0.147 174.805 174.900 0.087 0.000 0.979 29 G CA 0.960 46.114 45.100 0.091 0.000 0.641 29 G HN 1.032 nan 8.290 nan 0.000 0.530 30 K N -0.889 119.543 120.400 0.053 0.000 2.527 30 K HA 0.716 5.036 4.320 -0.000 0.000 0.260 30 K C -3.380 173.157 176.600 -0.106 0.000 0.937 30 K CA -2.324 53.889 56.287 -0.124 0.000 0.826 30 K CB 2.286 34.579 32.500 -0.346 0.000 1.359 30 K HN -0.041 nan 8.250 nan 0.000 0.434 31 P HA 0.032 nan 4.420 nan 0.000 0.265 31 P C 0.338 177.652 177.300 0.023 0.000 1.187 31 P CA -0.087 62.985 63.100 -0.047 0.000 0.766 31 P CB 0.390 32.070 31.700 -0.033 0.000 0.820 32 I N 2.491 123.097 120.570 0.059 0.000 2.208 32 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 32 I C 2.129 178.251 176.117 0.009 0.000 1.097 32 I CA 1.472 62.791 61.300 0.031 0.000 1.363 32 I CB -0.450 37.502 38.000 -0.080 0.000 1.051 32 I HN 0.378 nan 8.210 nan 0.000 0.413 33 I N 0.323 120.882 120.570 -0.018 0.000 2.248 33 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 33 I C 2.276 178.384 176.117 -0.014 0.000 1.107 33 I CA 1.630 62.916 61.300 -0.023 0.000 1.373 33 I CB -0.172 37.833 38.000 0.009 0.000 1.055 33 I HN -0.043 nan 8.210 nan 0.000 0.418 34 V N 0.594 120.464 119.914 -0.073 0.000 2.307 34 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 34 V C 2.532 178.556 176.094 -0.115 0.000 1.045 34 V CA 2.111 64.319 62.300 -0.153 0.000 1.024 34 V CB -1.168 30.404 31.823 -0.419 0.000 0.651 34 V HN 0.471 nan 8.190 nan 0.000 0.449 35 H N 0.421 119.432 119.070 -0.098 0.000 2.321 35 H HA -0.174 4.382 4.556 -0.001 0.000 0.295 35 H C 2.482 177.794 175.328 -0.028 0.000 1.102 35 H CA 2.253 58.257 56.048 -0.075 0.000 1.266 35 H CB -0.512 29.163 29.762 -0.145 0.000 1.363 35 H HN 0.431 nan 8.280 nan 0.000 0.492 36 T N 0.624 115.250 114.554 0.119 0.000 2.701 36 T HA -0.071 4.278 4.350 -0.000 0.000 0.263 36 T C 2.473 177.330 174.700 0.261 0.000 1.040 36 T CA 1.190 63.393 62.100 0.172 0.000 1.147 36 T CB -0.477 68.475 68.868 0.139 0.000 0.865 36 T HN 0.076 nan 8.240 nan 0.000 0.426 37 V N 1.637 121.639 119.914 0.147 0.000 2.407 37 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 37 V C 2.499 178.703 176.094 0.183 0.000 1.055 37 V CA 1.609 63.991 62.300 0.136 0.000 1.049 37 V CB -0.660 31.184 31.823 0.035 0.000 0.662 37 V HN 0.539 nan 8.190 nan 0.000 0.455 38 E N -0.076 120.199 120.200 0.126 0.000 2.097 38 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 38 E C 2.276 178.960 176.600 0.141 0.000 1.000 38 E CA 1.557 58.023 56.400 0.110 0.000 0.804 38 E CB -0.136 29.602 29.700 0.064 0.000 0.740 38 E HN 0.470 nan 8.360 nan 0.000 0.454 39 K N -0.106 120.375 120.400 0.134 0.000 2.097 39 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 39 K C 1.659 178.263 176.600 0.008 0.000 1.049 39 K CA 1.123 57.435 56.287 0.042 0.000 0.933 39 K CB -0.174 32.266 32.500 -0.100 0.000 0.717 39 K HN 0.075 nan 8.250 nan 0.000 0.442 40 F N -0.276 119.717 119.950 0.070 0.000 2.259 40 F HA -0.001 4.525 4.527 -0.001 0.000 0.298 40 F C 1.816 177.714 175.800 0.163 0.000 1.088 40 F CA 0.642 58.691 58.000 0.083 0.000 1.358 40 F CB -0.182 38.720 39.000 -0.164 0.000 1.040 40 F HN -0.080 nan 8.300 nan 0.000 0.505 41 I N -0.298 120.429 120.570 0.261 0.000 2.439 41 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 41 I C 1.911 178.120 176.117 0.153 0.000 1.139 41 I CA 1.017 62.429 61.300 0.186 0.000 1.438 41 I CB -0.266 37.813 38.000 0.131 0.000 1.085 41 I HN 0.066 nan 8.210 nan 0.000 0.427 42 L N -0.066 121.246 121.223 0.148 0.000 2.551 42 L HA -0.071 4.269 4.340 -0.000 0.000 0.228 42 L C 0.873 177.786 176.870 0.073 0.000 1.153 42 L CA 0.283 55.183 54.840 0.099 0.000 0.851 42 L CB -0.602 41.536 42.059 0.131 0.000 0.959 42 L HN 0.250 nan 8.230 nan 0.000 0.451 43 N N -0.091 118.696 118.700 0.144 0.000 2.422 43 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 43 N C 0.628 176.178 175.510 0.066 0.000 1.007 43 N CA 0.137 53.233 53.050 0.076 0.000 0.941 43 N CB 1.806 40.337 38.487 0.073 0.000 1.115 43 N HN -0.203 nan 8.380 nan 0.000 0.492 44 T N 2.668 117.203 114.554 -0.032 0.000 3.107 44 T HA 0.177 4.527 4.350 -0.000 0.000 0.249 44 T C 1.331 175.981 174.700 -0.083 0.000 1.096 44 T CA 0.589 62.672 62.100 -0.028 0.000 1.012 44 T CB 0.135 68.982 68.868 -0.036 0.000 0.977 44 T HN 0.511 nan 8.240 nan 0.000 0.527 45 R N -0.467 119.916 120.500 -0.196 0.000 2.246 45 R HA 0.204 4.544 4.340 -0.000 0.000 0.199 45 R C -0.029 176.100 176.300 -0.284 0.000 0.984 45 R CA 0.088 56.030 56.100 -0.263 0.000 1.015 45 R CB 0.020 30.117 30.300 -0.338 0.000 0.930 45 R HN 0.373 nan 8.270 nan 0.000 0.475 46 F N 1.186 121.110 119.950 -0.042 0.000 2.543 46 F HA -0.062 4.464 4.527 -0.001 0.000 0.375 46 F C 1.483 177.193 175.800 -0.149 0.000 1.075 46 F CA -0.222 57.735 58.000 -0.071 0.000 1.225 46 F CB 0.701 39.716 39.000 0.024 0.000 1.099 46 F HN -0.058 nan 8.300 nan 0.000 0.561 47 D N 1.616 121.948 120.400 -0.114 0.000 2.149 47 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 47 D C 0.128 176.269 176.300 -0.265 0.000 0.967 47 D CA 1.315 55.140 54.000 -0.292 0.000 0.848 47 D CB 0.418 40.862 40.800 -0.593 0.000 0.998 47 D HN 0.144 nan 8.370 nan 0.000 0.474 48 K N 0.207 120.431 120.400 -0.293 0.000 2.468 48 K HA 0.380 4.699 4.320 -0.000 0.000 0.252 48 K C -1.093 175.532 176.600 0.041 0.000 0.932 48 K CA -0.626 55.624 56.287 -0.060 0.000 0.794 48 K CB 2.317 34.823 32.500 0.010 0.000 1.241 48 K HN 0.028 nan 8.250 nan 0.000 0.428 49 I N 4.610 125.186 120.570 0.011 0.000 2.337 49 I HA 0.249 4.418 4.170 -0.000 0.000 0.285 49 I C -0.035 176.053 176.117 -0.047 0.000 1.041 49 I CA -0.574 60.672 61.300 -0.089 0.000 1.199 49 I CB 0.568 38.496 38.000 -0.121 0.000 1.370 49 I HN 0.221 nan 8.210 nan 0.000 0.470 50 L N 6.831 128.030 121.223 -0.041 0.000 2.349 50 L HA 0.458 4.797 4.340 -0.000 0.000 0.275 50 L C -0.477 176.323 176.870 -0.117 0.000 1.115 50 L CA -0.491 54.323 54.840 -0.043 0.000 0.820 50 L CB 0.760 42.817 42.059 -0.003 0.000 1.135 50 L HN 0.429 nan 8.230 nan 0.000 0.445 51 I N 1.901 122.408 120.570 -0.104 0.000 2.410 51 I HA 0.223 4.392 4.170 -0.000 0.000 0.286 51 I C 0.033 176.098 176.117 -0.087 0.000 1.009 51 I CA 0.391 61.631 61.300 -0.100 0.000 1.111 51 I CB 1.873 39.836 38.000 -0.062 0.000 1.262 51 I HN 0.497 nan 8.210 nan 0.000 0.443 52 S N 3.611 119.258 115.700 -0.089 0.000 2.554 52 S HA 0.691 5.160 4.470 -0.000 0.000 0.278 52 S C -0.282 174.296 174.600 -0.038 0.000 1.242 52 S CA -0.457 57.701 58.200 -0.070 0.000 1.051 52 S CB 1.307 64.464 63.200 -0.072 0.000 0.986 52 S HN 0.614 nan 8.310 nan 0.000 0.502 53 S N 2.532 118.234 115.700 0.004 0.000 2.541 53 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 53 S C -3.041 171.616 174.600 0.094 0.000 1.133 53 S CA -1.616 56.629 58.200 0.075 0.000 0.876 53 S CB 1.105 64.410 63.200 0.174 0.000 1.105 53 S HN 0.288 nan 8.310 nan 0.000 0.470 54 P HA 0.202 nan 4.420 nan 0.000 0.269 54 P C 0.427 177.822 177.300 0.158 0.000 1.209 54 P CA -0.191 63.000 63.100 0.152 0.000 0.776 54 P CB 0.421 32.258 31.700 0.228 0.000 0.876 55 K N 2.052 122.504 120.400 0.086 0.000 2.113 55 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 55 K C 1.655 178.264 176.600 0.016 0.000 1.047 55 K CA 1.492 57.806 56.287 0.045 0.000 0.928 55 K CB -0.053 32.458 32.500 0.018 0.000 0.716 55 K HN 0.456 nan 8.250 nan 0.000 0.446 56 E N -0.790 119.398 120.200 -0.020 0.000 2.208 56 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 56 E C 0.742 177.131 176.600 -0.353 0.000 0.988 56 E CA 0.875 57.145 56.400 -0.216 0.000 0.828 56 E CB 0.086 29.602 29.700 -0.305 0.000 0.763 56 E HN 0.438 nan 8.360 nan 0.000 0.478 57 W N -0.449 120.913 121.300 0.102 0.000 3.239 57 W HA 0.258 4.918 4.660 -0.001 0.000 0.348 57 W C 1.925 178.550 176.519 0.177 0.000 1.183 57 W CA -0.472 56.981 57.345 0.180 0.000 1.819 57 W CB 0.135 29.805 29.460 0.350 0.000 1.091 57 W HN -0.000 nan 8.180 nan 0.000 0.629 58 M N 0.138 119.880 119.600 0.237 0.000 2.086 58 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 58 M C 2.286 178.654 176.300 0.113 0.000 1.067 58 M CA 1.671 57.066 55.300 0.157 0.000 1.116 58 M CB -0.692 31.953 32.600 0.076 0.000 1.348 58 M HN 0.127 nan 8.290 nan 0.000 0.407 59 N N -0.396 118.348 118.700 0.073 0.000 2.104 59 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 59 N C 1.750 177.291 175.510 0.052 0.000 1.024 59 N CA 1.746 54.820 53.050 0.040 0.000 0.853 59 N CB -0.106 38.385 38.487 0.007 0.000 1.008 59 N HN 0.388 nan 8.380 nan 0.000 0.424 60 H N 0.374 119.450 119.070 0.011 0.000 2.353 60 H HA 0.053 4.609 4.556 -0.001 0.000 0.300 60 H C 1.981 177.251 175.328 -0.098 0.000 1.090 60 H CA 2.037 58.058 56.048 -0.045 0.000 1.327 60 H CB -0.345 29.412 29.762 -0.009 0.000 1.383 60 H HN 0.348 nan 8.280 nan 0.000 0.508 61 A N 0.582 123.394 122.820 -0.013 0.000 1.902 61 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 61 A C 2.264 179.839 177.584 -0.015 0.000 1.181 61 A CA 1.789 53.862 52.037 0.060 0.000 0.623 61 A CB -0.529 18.678 19.000 0.345 0.000 0.818 61 A HN 0.655 nan 8.150 nan 0.000 0.443 62 E N -0.041 120.159 120.200 -0.001 0.000 2.023 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 62 E C 1.597 178.174 176.600 -0.039 0.000 1.003 62 E CA 1.411 57.807 56.400 -0.007 0.000 0.809 62 E CB -0.191 29.511 29.700 0.004 0.000 0.755 62 E HN 0.546 nan 8.360 nan 0.000 0.449 63 D N -0.004 120.351 120.400 -0.076 0.000 2.144 63 D HA -0.145 4.494 4.640 -0.000 0.000 0.200 63 D C 1.728 177.962 176.300 -0.109 0.000 0.978 63 D CA 1.040 54.990 54.000 -0.083 0.000 0.833 63 D CB -0.389 40.365 40.800 -0.077 0.000 0.961 63 D HN 0.114 nan 8.370 nan 0.000 0.470 64 N N 0.761 119.330 118.700 -0.217 0.000 2.135 64 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 64 N C 1.879 177.426 175.510 0.062 0.000 1.027 64 N CA 0.794 53.746 53.050 -0.163 0.000 0.849 64 N CB -0.219 37.972 38.487 -0.493 0.000 1.002 64 N HN 0.065 nan 8.380 nan 0.000 0.425 65 I N 0.400 120.988 120.570 0.029 0.000 2.226 65 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 65 I C 2.146 178.321 176.117 0.096 0.000 1.100 65 I CA 1.116 62.467 61.300 0.085 0.000 1.374 65 I CB -0.207 37.823 38.000 0.051 0.000 1.057 65 I HN 0.212 nan 8.210 nan 0.000 0.413 66 K N 1.060 121.485 120.400 0.042 0.000 2.209 66 K HA -0.195 4.124 4.320 -0.000 0.000 0.204 66 K C 2.001 178.599 176.600 -0.004 0.000 1.048 66 K CA 1.260 57.560 56.287 0.021 0.000 0.940 66 K CB -0.094 32.407 32.500 0.002 0.000 0.729 66 K HN 0.437 nan 8.250 nan 0.000 0.451 67 K N -0.684 119.696 120.400 -0.033 0.000 2.366 67 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 67 K C 1.032 177.471 176.600 -0.268 0.000 1.044 67 K CA 1.130 57.317 56.287 -0.165 0.000 0.973 67 K CB 0.054 32.408 32.500 -0.243 0.000 0.767 67 K HN 0.109 nan 8.250 nan 0.000 0.475 68 Y N 0.716 120.999 120.300 -0.028 0.000 2.524 68 Y HA 0.377 4.927 4.550 -0.001 0.000 0.270 68 Y C 0.502 176.392 175.900 -0.017 0.000 1.094 68 Y CA -0.421 57.663 58.100 -0.027 0.000 1.276 68 Y CB 0.877 39.314 38.460 -0.038 0.000 1.130 68 Y HN -0.116 nan 8.280 nan 0.000 0.536 69 I N -0.587 120.064 120.570 0.135 0.000 2.478 69 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 69 I C 0.021 176.170 176.117 0.054 0.000 1.042 69 I CA -0.220 61.131 61.300 0.085 0.000 1.067 69 I CB 2.034 40.084 38.000 0.083 0.000 1.233 69 I HN -0.244 nan 8.210 nan 0.000 0.431 70 S N 2.685 118.410 115.700 0.041 0.000 2.622 70 S HA 0.089 4.559 4.470 -0.000 0.000 0.236 70 S C 0.200 174.820 174.600 0.034 0.000 0.956 70 S CA -0.318 57.899 58.200 0.030 0.000 0.971 70 S CB -0.500 62.712 63.200 0.020 0.000 0.782 70 S HN 0.575 nan 8.310 nan 0.000 0.468 71 D N 1.765 122.191 120.400 0.043 0.000 2.304 71 D HA 0.062 4.702 4.640 -0.000 0.000 0.250 71 D C 0.478 176.806 176.300 0.046 0.000 1.107 71 D CA -0.009 54.018 54.000 0.045 0.000 0.885 71 D CB 1.314 42.147 40.800 0.055 0.000 1.192 71 D HN 0.002 nan 8.370 nan 0.000 0.436 72 D N 1.711 122.138 120.400 0.045 0.000 2.277 72 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 72 D C 1.729 178.065 176.300 0.060 0.000 0.962 72 D CA 0.698 54.727 54.000 0.049 0.000 0.865 72 D CB 0.277 41.103 40.800 0.043 0.000 0.939 72 D HN 0.453 nan 8.370 nan 0.000 0.510 73 R N 0.164 120.696 120.500 0.053 0.000 2.320 73 R HA 0.140 4.479 4.340 -0.000 0.000 0.211 73 R C 0.215 176.551 176.300 0.061 0.000 0.931 73 R CA -0.113 56.018 56.100 0.052 0.000 1.071 73 R CB -0.406 29.910 30.300 0.027 0.000 1.025 73 R HN 0.159 nan 8.270 nan 0.000 0.495 74 I N 1.899 122.504 120.570 0.057 0.000 2.416 74 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 74 I C -0.297 175.860 176.117 0.067 0.000 1.051 74 I CA -0.517 60.810 61.300 0.046 0.000 1.375 74 I CB 1.680 39.700 38.000 0.034 0.000 1.407 74 I HN -0.147 nan 8.210 nan 0.000 0.516 75 V N 7.834 127.784 119.914 0.060 0.000 2.623 75 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 75 V C -0.544 175.524 176.094 -0.044 0.000 1.054 75 V CA -0.517 61.815 62.300 0.052 0.000 0.882 75 V CB 2.196 34.121 31.823 0.170 0.000 1.002 75 V HN 0.387 nan 8.190 nan 0.000 0.424 76 V N 8.319 128.203 119.914 -0.051 0.000 2.461 76 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 76 V C 0.346 176.340 176.094 -0.167 0.000 1.047 76 V CA 0.012 62.268 62.300 -0.074 0.000 0.955 76 V CB 1.002 32.821 31.823 -0.007 0.000 0.988 76 V HN 0.831 nan 8.190 nan 0.000 0.471 77 I N 0.935 121.374 120.570 -0.218 0.000 3.108 77 I HA 0.691 4.861 4.170 -0.000 0.000 0.312 77 I C -0.210 175.822 176.117 -0.142 0.000 1.095 77 I CA -1.025 60.095 61.300 -0.300 0.000 1.000 77 I CB 2.075 39.730 38.000 -0.576 0.000 1.229 77 I HN 0.476 nan 8.210 nan 0.000 0.454 78 E N 1.470 121.604 120.200 -0.110 0.000 2.289 78 E HA 0.415 4.764 4.350 -0.000 0.000 0.278 78 E C 0.032 176.613 176.600 -0.032 0.000 1.032 78 E CA -0.377 56.000 56.400 -0.039 0.000 0.854 78 E CB 1.382 31.073 29.700 -0.015 0.000 1.046 78 E HN 0.872 nan 8.360 nan 0.000 0.409 79 G N 2.199 110.992 108.800 -0.012 0.000 2.616 79 G HA2 0.436 4.396 3.960 -0.000 0.000 0.268 79 G HA3 0.436 4.396 3.960 -0.000 0.000 0.268 79 G C 0.063 174.962 174.900 -0.003 0.000 1.213 79 G CA -0.054 45.038 45.100 -0.013 0.000 0.926 79 G HN 0.574 nan 8.290 nan 0.000 0.523 80 G N -1.492 107.303 108.800 -0.009 0.000 2.705 80 G HA2 0.444 4.403 3.960 -0.000 0.000 0.299 80 G HA3 0.444 4.403 3.960 -0.000 0.000 0.299 80 G C 0.341 175.242 174.900 0.001 0.000 1.315 80 G CA -0.205 44.894 45.100 -0.002 0.000 1.045 80 G HN 0.459 nan 8.290 nan 0.000 0.517 81 E N -1.063 119.141 120.200 0.007 0.000 2.152 81 E HA 0.057 4.406 4.350 -0.000 0.000 0.192 81 E C 0.048 176.650 176.600 0.004 0.000 0.983 81 E CA 0.580 56.986 56.400 0.010 0.000 0.818 81 E CB 0.199 29.909 29.700 0.017 0.000 0.758 81 E HN 0.402 nan 8.360 nan 0.000 0.467 82 D N -1.620 118.779 120.400 -0.002 0.000 2.269 82 D HA 0.228 4.867 4.640 -0.000 0.000 0.244 82 D C 0.604 176.883 176.300 -0.034 0.000 0.992 82 D CA -0.456 53.539 54.000 -0.008 0.000 0.894 82 D CB 1.037 41.844 40.800 0.011 0.000 1.248 82 D HN -0.218 nan 8.370 nan 0.000 0.468 83 R N 1.448 121.927 120.500 -0.035 0.000 2.096 83 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 83 R C 1.170 177.416 176.300 -0.089 0.000 1.127 83 R CA 1.047 57.118 56.100 -0.049 0.000 0.968 83 R CB 0.030 30.312 30.300 -0.030 0.000 0.861 83 R HN 0.456 nan 8.270 nan 0.000 0.440 84 N N 0.659 119.285 118.700 -0.123 0.000 2.084 84 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 84 N C 1.525 176.794 175.510 -0.402 0.000 1.030 84 N CA 1.156 54.032 53.050 -0.291 0.000 0.849 84 N CB -0.210 38.093 38.487 -0.306 0.000 1.012 84 N HN 0.237 nan 8.380 nan 0.000 0.423 85 E N 0.250 120.296 120.200 -0.257 0.000 2.150 85 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 85 E C 1.751 178.286 176.600 -0.109 0.000 0.985 85 E CA 0.823 57.115 56.400 -0.180 0.000 0.814 85 E CB -0.423 29.247 29.700 -0.051 0.000 0.752 85 E HN 0.386 nan 8.360 nan 0.000 0.466 86 T N 1.667 116.169 114.554 -0.087 0.000 2.746 86 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 86 T C 2.131 176.798 174.700 -0.055 0.000 1.039 86 T CA 0.812 62.878 62.100 -0.056 0.000 1.142 86 T CB -0.177 68.661 68.868 -0.050 0.000 0.866 86 T HN 0.107 nan 8.240 nan 0.000 0.444 87 I N 0.850 121.369 120.570 -0.085 0.000 2.163 87 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 87 I C 2.444 178.538 176.117 -0.039 0.000 1.085 87 I CA 1.036 62.298 61.300 -0.064 0.000 1.347 87 I CB -0.312 37.628 38.000 -0.101 0.000 1.044 87 I HN 0.195 nan 8.210 nan 0.000 0.408 88 M N -0.001 119.537 119.600 -0.103 0.000 2.213 88 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 88 M C 1.874 178.251 176.300 0.127 0.000 1.062 88 M CA 1.659 56.972 55.300 0.021 0.000 1.105 88 M CB -1.705 30.806 32.600 -0.148 0.000 1.385 88 M HN 0.228 nan 8.290 nan 0.000 0.417 89 N N 0.406 119.139 118.700 0.054 0.000 2.244 89 N HA -0.045 4.694 4.740 -0.000 0.000 0.183 89 N C 1.827 177.394 175.510 0.096 0.000 1.016 89 N CA 1.422 54.517 53.050 0.075 0.000 0.866 89 N CB -0.569 37.937 38.487 0.032 0.000 0.980 89 N HN 0.468 nan 8.380 nan 0.000 0.430 90 G N 0.508 109.348 108.800 0.067 0.000 2.402 90 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 90 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 90 G C 1.496 176.454 174.900 0.096 0.000 1.162 90 G CA 0.406 45.558 45.100 0.086 0.000 0.777 90 G HN 0.263 nan 8.290 nan 0.000 0.539 91 I N -0.053 120.557 120.570 0.068 0.000 2.252 91 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 91 I C 2.967 179.046 176.117 -0.063 0.000 1.102 91 I CA 0.713 62.010 61.300 -0.006 0.000 1.385 91 I CB -0.198 37.832 38.000 0.050 0.000 1.064 91 I HN 0.039 nan 8.210 nan 0.000 0.414 92 R N 0.149 120.662 120.500 0.021 0.000 2.096 92 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 92 R C 2.353 178.668 176.300 0.024 0.000 1.127 92 R CA 1.620 57.720 56.100 0.001 0.000 0.968 92 R CB -0.422 29.935 30.300 0.095 0.000 0.861 92 R HN 0.302 nan 8.270 nan 0.000 0.440 93 F N 0.830 120.752 119.950 -0.048 0.000 2.113 93 F HA -0.199 4.329 4.527 0.002 0.000 0.297 93 F C 2.088 177.850 175.800 -0.063 0.000 1.103 93 F CA 1.165 59.136 58.000 -0.047 0.000 1.248 93 F CB -0.105 38.891 39.000 -0.007 0.000 0.999 93 F HN -0.276 nan 8.300 nan 0.000 0.475 94 V N 0.726 120.613 119.914 -0.046 0.000 2.295 94 V HA -0.322 3.797 4.120 -0.000 0.000 0.246 94 V C 2.325 178.324 176.094 -0.160 0.000 1.049 94 V CA 2.271 64.516 62.300 -0.092 0.000 1.024 94 V CB -0.754 30.884 31.823 -0.307 0.000 0.648 94 V HN 0.458 nan 8.190 nan 0.000 0.447 95 E N 0.887 120.979 120.200 -0.180 0.000 2.085 95 E HA -0.296 4.053 4.350 -0.000 0.000 0.194 95 E C 2.165 178.651 176.600 -0.190 0.000 0.994 95 E CA 2.200 58.496 56.400 -0.174 0.000 0.801 95 E CB -0.314 29.262 29.700 -0.206 0.000 0.743 95 E HN 0.588 nan 8.360 nan 0.000 0.453 96 K N -0.964 119.291 120.400 -0.241 0.000 2.062 96 K HA -0.050 4.269 4.320 -0.000 0.000 0.205 96 K C 1.865 178.246 176.600 -0.364 0.000 1.051 96 K CA 1.796 57.932 56.287 -0.253 0.000 0.941 96 K CB -0.099 32.273 32.500 -0.213 0.000 0.719 96 K HN 0.165 nan 8.250 nan 0.000 0.440 97 T N -0.769 113.403 114.554 -0.636 0.000 2.939 97 T HA -0.001 4.349 4.350 -0.000 0.000 0.254 97 T C 1.016 175.263 174.700 -0.754 0.000 1.041 97 T CA 0.979 62.538 62.100 -0.902 0.000 1.142 97 T CB -0.144 67.722 68.868 -1.670 0.000 0.874 97 T HN 0.244 nan 8.240 nan 0.000 0.452 98 Y N 0.803 120.992 120.300 -0.185 0.000 2.467 98 Y HA 0.507 5.057 4.550 -0.001 0.000 0.259 98 Y C 1.390 177.264 175.900 -0.043 0.000 1.084 98 Y CA -0.367 57.696 58.100 -0.061 0.000 1.275 98 Y CB 0.212 38.702 38.460 0.049 0.000 1.208 98 Y HN 0.345 nan 8.280 nan 0.000 0.511 99 G N 1.146 109.961 108.800 0.024 0.000 2.721 99 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 99 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 99 G C -1.332 173.576 174.900 0.014 0.000 1.236 99 G CA -0.847 44.253 45.100 -0.001 0.000 0.786 99 G HN 0.160 nan 8.290 nan 0.000 0.616 100 L N 1.675 122.880 121.223 -0.030 0.000 2.329 100 L HA 0.810 5.150 4.340 -0.000 0.000 0.279 100 L C 1.277 178.142 176.870 -0.008 0.000 1.014 100 L CA -0.236 54.585 54.840 -0.033 0.000 0.814 100 L CB 2.124 44.125 42.059 -0.096 0.000 1.257 100 L HN 1.115 nan 8.230 nan 0.000 0.424 101 T N -2.278 112.287 114.554 0.019 0.000 2.905 101 T HA 0.316 4.665 4.350 -0.000 0.000 0.283 101 T C 0.215 174.927 174.700 0.019 0.000 1.031 101 T CA -0.684 61.428 62.100 0.020 0.000 1.002 101 T CB 1.422 70.311 68.868 0.035 0.000 1.200 101 T HN 0.467 nan 8.240 nan 0.000 0.560 102 D N -0.372 120.040 120.400 0.020 0.000 2.347 102 D HA 0.116 4.756 4.640 -0.000 0.000 0.213 102 D C 0.673 176.995 176.300 0.036 0.000 0.985 102 D CA 0.426 54.439 54.000 0.021 0.000 0.879 102 D CB 0.061 40.871 40.800 0.016 0.000 0.919 102 D HN 0.478 nan 8.370 nan 0.000 0.526 103 D N -0.065 120.361 120.400 0.044 0.000 2.369 103 D HA 0.022 4.661 4.640 -0.000 0.000 0.211 103 D C -0.389 175.956 176.300 0.075 0.000 1.077 103 D CA 0.049 54.080 54.000 0.051 0.000 0.842 103 D CB 0.193 41.017 40.800 0.040 0.000 0.947 103 D HN 0.043 nan 8.370 nan 0.000 0.509 104 D N 0.900 121.356 120.400 0.093 0.000 2.383 104 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 104 D C 0.670 177.066 176.300 0.160 0.000 1.166 104 D CA 0.034 54.123 54.000 0.148 0.000 0.879 104 D CB 0.836 41.732 40.800 0.160 0.000 1.164 104 D HN 0.240 nan 8.370 nan 0.000 0.462 105 I N -0.853 119.837 120.570 0.200 0.000 2.750 105 I HA 0.635 4.805 4.170 -0.000 0.000 0.308 105 I C -0.587 175.699 176.117 0.281 0.000 1.016 105 I CA -1.141 60.282 61.300 0.204 0.000 1.098 105 I CB 2.100 40.190 38.000 0.150 0.000 1.279 105 I HN 0.178 nan 8.210 nan 0.000 0.454 106 I N 4.211 124.941 120.570 0.267 0.000 2.498 106 I HA 0.470 4.639 4.170 -0.000 0.000 0.290 106 I C -1.204 175.066 176.117 0.255 0.000 1.032 106 I CA -0.851 60.622 61.300 0.289 0.000 1.073 106 I CB 1.962 40.108 38.000 0.244 0.000 1.251 106 I HN 0.442 nan 8.210 nan 0.000 0.426 107 V N 6.194 126.276 119.914 0.281 0.000 2.304 107 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 107 V C 0.359 176.560 176.094 0.179 0.000 1.036 107 V CA -0.458 61.993 62.300 0.251 0.000 0.840 107 V CB 0.863 32.951 31.823 0.442 0.000 1.036 107 V HN 0.810 nan 8.190 nan 0.000 0.466 108 T N 1.560 116.214 114.554 0.166 0.000 2.882 108 T HA 0.658 5.008 4.350 -0.000 0.000 0.287 108 T C -0.617 174.201 174.700 0.196 0.000 0.992 108 T CA -0.435 61.752 62.100 0.144 0.000 1.076 108 T CB 1.449 70.437 68.868 0.200 0.000 0.961 108 T HN 0.756 nan 8.240 nan 0.000 0.490 109 H N 0.482 119.546 119.070 -0.009 0.000 3.038 109 H HA 0.345 4.900 4.556 -0.001 0.000 0.362 109 H C -1.407 173.904 175.328 -0.029 0.000 1.167 109 H CA -0.652 55.415 56.048 0.032 0.000 1.197 109 H CB 1.437 31.305 29.762 0.177 0.000 1.840 109 H HN 0.633 nan 8.280 nan 0.000 0.540 110 D N 3.679 123.717 120.400 -0.604 0.000 2.434 110 D HA 0.134 4.774 4.640 -0.000 0.000 0.252 110 D C 1.098 177.122 176.300 -0.460 0.000 1.185 110 D CA 0.805 54.526 54.000 -0.464 0.000 0.886 110 D CB 1.194 41.772 40.800 -0.371 0.000 1.148 110 D HN 0.714 nan 8.370 nan 0.000 0.483 111 A N 2.906 125.568 122.820 -0.263 0.000 1.958 111 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 111 A C 1.819 179.294 177.584 -0.182 0.000 1.178 111 A CA 1.744 53.665 52.037 -0.195 0.000 0.642 111 A CB -0.473 18.398 19.000 -0.215 0.000 0.816 111 A HN 0.545 nan 8.150 nan 0.000 0.453 112 V N -3.520 116.272 119.914 -0.203 0.000 3.563 112 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 112 V C 0.615 176.612 176.094 -0.161 0.000 1.290 112 V CA 0.006 62.201 62.300 -0.175 0.000 1.201 112 V CB -0.946 30.785 31.823 -0.154 0.000 1.045 112 V HN 0.389 nan 8.190 nan 0.000 0.425 113 R N 2.007 122.405 120.500 -0.170 0.000 2.575 113 R HA 0.363 4.702 4.340 -0.000 0.000 0.281 113 R C -1.979 174.339 176.300 0.030 0.000 1.272 113 R CA -1.471 54.591 56.100 -0.064 0.000 1.417 113 R CB 1.316 31.587 30.300 -0.048 0.000 1.121 113 R HN 0.328 nan 8.270 nan 0.000 0.583 114 P HA -0.020 nan 4.420 nan 0.000 0.240 114 P C 0.206 177.345 177.300 -0.267 0.000 1.190 114 P CA 0.621 63.532 63.100 -0.315 0.000 0.781 114 P CB 0.258 31.583 31.700 -0.626 0.000 0.931 115 F N 0.369 120.390 119.950 0.119 0.000 2.645 115 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 115 F C 0.955 176.864 175.800 0.182 0.000 1.115 115 F CA -1.154 56.930 58.000 0.140 0.000 1.355 115 F CB -1.024 38.102 39.000 0.210 0.000 1.026 115 F HN -0.219 nan 8.300 nan 0.000 0.536 116 L N -0.187 121.162 121.223 0.210 0.000 2.483 116 L HA 0.366 4.706 4.340 -0.000 0.000 0.276 116 L C 0.568 177.422 176.870 -0.027 0.000 1.213 116 L CA -0.922 53.951 54.840 0.056 0.000 0.843 116 L CB -1.204 40.772 42.059 -0.139 0.000 1.107 116 L HN 0.158 nan 8.230 nan 0.000 0.487 117 T N -1.825 112.699 114.554 -0.050 0.000 2.897 117 T HA 0.374 4.724 4.350 -0.000 0.000 0.278 117 T C 1.150 175.716 174.700 -0.223 0.000 0.981 117 T CA -0.347 61.667 62.100 -0.142 0.000 0.973 117 T CB 0.596 69.469 68.868 0.007 0.000 1.092 117 T HN 0.593 nan 8.240 nan 0.000 0.543 118 H N -0.007 119.045 119.070 -0.030 0.000 2.387 118 H HA -0.026 4.529 4.556 -0.001 0.000 0.299 118 H C 2.407 177.696 175.328 -0.064 0.000 1.090 118 H CA 1.602 57.613 56.048 -0.061 0.000 1.332 118 H CB -0.157 29.582 29.762 -0.038 0.000 1.386 118 H HN 0.616 nan 8.280 nan 0.000 0.516 119 R N 1.015 121.555 120.500 0.067 0.000 2.080 119 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 119 R C 2.440 178.727 176.300 -0.023 0.000 1.137 119 R CA 1.489 57.600 56.100 0.019 0.000 0.943 119 R CB -0.323 29.989 30.300 0.021 0.000 0.846 119 R HN 0.193 nan 8.270 nan 0.000 0.431 120 I N 0.754 121.297 120.570 -0.045 0.000 2.151 120 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 120 I C 2.392 178.460 176.117 -0.082 0.000 1.080 120 I CA 1.576 62.836 61.300 -0.068 0.000 1.339 120 I CB -0.257 37.692 38.000 -0.085 0.000 1.039 120 I HN 0.270 nan 8.210 nan 0.000 0.409 121 I N 0.093 120.592 120.570 -0.118 0.000 2.179 121 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 121 I C 2.606 178.687 176.117 -0.059 0.000 1.088 121 I CA 1.322 62.558 61.300 -0.108 0.000 1.357 121 I CB -0.446 37.439 38.000 -0.192 0.000 1.051 121 I HN 0.234 nan 8.210 nan 0.000 0.409 122 E N 0.755 120.918 120.200 -0.062 0.000 2.077 122 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 122 E C 2.076 178.640 176.600 -0.060 0.000 0.989 122 E CA 1.277 57.633 56.400 -0.073 0.000 0.800 122 E CB -0.192 29.476 29.700 -0.055 0.000 0.746 122 E HN 0.572 nan 8.360 nan 0.000 0.452 123 E N 0.508 120.681 120.200 -0.046 0.000 2.150 123 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 123 E C 1.966 178.541 176.600 -0.041 0.000 0.985 123 E CA 0.314 56.689 56.400 -0.042 0.000 0.814 123 E CB -0.036 29.641 29.700 -0.039 0.000 0.752 123 E HN 0.215 nan 8.360 nan 0.000 0.466 124 N N 0.817 119.495 118.700 -0.037 0.000 2.142 124 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 124 N C 1.983 177.485 175.510 -0.013 0.000 1.023 124 N CA 0.885 53.920 53.050 -0.026 0.000 0.852 124 N CB -0.018 38.469 38.487 -0.001 0.000 0.998 124 N HN 0.161 nan 8.380 nan 0.000 0.424 125 I N 1.419 121.978 120.570 -0.018 0.000 2.179 125 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 125 I C 1.668 177.763 176.117 -0.037 0.000 1.088 125 I CA 1.132 62.410 61.300 -0.036 0.000 1.357 125 I CB -0.228 37.693 38.000 -0.131 0.000 1.051 125 I HN -0.007 nan 8.210 nan 0.000 0.409 126 D N 1.048 121.421 120.400 -0.046 0.000 2.117 126 D HA -0.141 4.498 4.640 -0.000 0.000 0.197 126 D C 2.209 178.494 176.300 -0.025 0.000 0.987 126 D CA 1.631 55.608 54.000 -0.037 0.000 0.829 126 D CB -0.177 40.599 40.800 -0.039 0.000 0.961 126 D HN 0.359 nan 8.370 nan 0.000 0.460 127 A N 0.728 123.531 122.820 -0.028 0.000 2.014 127 A HA 0.121 4.440 4.320 -0.000 0.000 0.218 127 A C 2.234 179.809 177.584 -0.016 0.000 1.163 127 A CA 1.580 53.602 52.037 -0.025 0.000 0.652 127 A CB -0.354 18.623 19.000 -0.038 0.000 0.808 127 A HN 0.216 nan 8.150 nan 0.000 0.449 128 A N -0.255 122.557 122.820 -0.013 0.000 1.968 128 A HA 0.102 4.421 4.320 -0.000 0.000 0.217 128 A C 2.034 179.637 177.584 0.032 0.000 1.169 128 A CA 1.144 53.186 52.037 0.009 0.000 0.638 128 A CB -0.457 18.552 19.000 0.016 0.000 0.812 128 A HN 0.450 nan 8.150 nan 0.000 0.446 129 L N -0.818 120.416 121.223 0.019 0.000 2.156 129 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 129 L C 2.562 179.443 176.870 0.018 0.000 1.095 129 L CA 1.536 56.388 54.840 0.020 0.000 0.770 129 L CB -0.309 41.752 42.059 0.004 0.000 0.914 129 L HN 0.576 nan 8.230 nan 0.000 0.439 130 E N -0.467 119.740 120.200 0.011 0.000 2.021 130 E HA -0.207 4.143 4.350 -0.000 0.000 0.189 130 E C 1.929 178.542 176.600 0.022 0.000 0.980 130 E CA 1.707 58.114 56.400 0.011 0.000 0.803 130 E CB 0.168 29.869 29.700 0.001 0.000 0.766 130 E HN 0.214 nan 8.360 nan 0.000 0.449 131 T N -2.227 112.343 114.554 0.026 0.000 2.971 131 T HA 0.236 4.586 4.350 -0.000 0.000 0.252 131 T C 0.984 175.725 174.700 0.069 0.000 1.022 131 T CA 1.092 63.217 62.100 0.040 0.000 0.980 131 T CB 0.303 69.189 68.868 0.030 0.000 1.044 131 T HN 0.451 nan 8.240 nan 0.000 0.501 132 G N 1.004 109.848 108.800 0.073 0.000 2.159 132 G HA2 0.052 4.012 3.960 -0.000 0.000 0.256 132 G HA3 0.052 4.012 3.960 -0.000 0.000 0.256 132 G C 0.193 175.200 174.900 0.179 0.000 0.977 132 G CA -0.099 45.072 45.100 0.120 0.000 0.652 132 G HN 1.404 nan 8.290 nan 0.000 0.531 133 A N -1.429 121.458 122.820 0.112 0.000 2.485 133 A HA 0.858 5.178 4.320 -0.000 0.000 0.285 133 A C -0.609 176.953 177.584 -0.037 0.000 1.045 133 A CA 0.269 52.373 52.037 0.112 0.000 0.792 133 A CB 1.801 20.945 19.000 0.239 0.000 1.307 133 A HN 1.941 nan 8.150 nan 0.000 0.406 134 V N 1.285 121.074 119.914 -0.208 0.000 2.841 134 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 134 V C -1.917 174.060 176.094 -0.194 0.000 1.090 134 V CA -0.570 61.630 62.300 -0.166 0.000 0.930 134 V CB 2.077 33.823 31.823 -0.129 0.000 1.014 134 V HN 0.879 nan 8.190 nan 0.000 0.425 135 D N 2.751 123.086 120.400 -0.107 0.000 2.498 135 D HA 0.545 5.185 4.640 -0.000 0.000 0.247 135 D C -0.596 175.665 176.300 -0.066 0.000 1.070 135 D CA -0.038 53.919 54.000 -0.072 0.000 0.842 135 D CB 2.401 43.180 40.800 -0.034 0.000 1.361 135 D HN 0.710 nan 8.370 nan 0.000 0.484 136 T N 2.106 116.639 114.554 -0.035 0.000 2.743 136 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 136 T C 0.128 174.821 174.700 -0.011 0.000 0.945 136 T CA -0.510 61.575 62.100 -0.025 0.000 1.030 136 T CB 0.666 69.537 68.868 0.005 0.000 0.912 136 T HN 0.279 nan 8.240 nan 0.000 0.483 137 V N 1.845 121.743 119.914 -0.026 0.000 3.040 137 V HA 0.873 4.992 4.120 -0.000 0.000 0.312 137 V C -0.662 175.472 176.094 0.065 0.000 1.115 137 V CA -1.495 60.816 62.300 0.018 0.000 0.998 137 V CB 1.857 33.662 31.823 -0.031 0.000 1.042 137 V HN 0.907 nan 8.190 nan 0.000 0.433 138 I N -1.647 119.004 120.570 0.135 0.000 2.785 138 I HA 0.661 4.830 4.170 -0.000 0.000 0.302 138 I C -0.134 176.119 176.117 0.227 0.000 1.069 138 I CA -0.826 60.561 61.300 0.146 0.000 1.045 138 I CB 2.117 40.138 38.000 0.035 0.000 1.236 138 I HN 0.741 nan 8.210 nan 0.000 0.429 139 E N 3.151 123.434 120.200 0.138 0.000 2.558 139 E HA 0.148 4.498 4.350 -0.000 0.000 0.255 139 E C 0.201 176.747 176.600 -0.091 0.000 0.968 139 E CA -0.102 56.220 56.400 -0.130 0.000 0.939 139 E CB 0.685 30.310 29.700 -0.125 0.000 0.921 139 E HN 0.725 nan 8.360 nan 0.000 0.477 140 A N 4.440 127.175 122.820 -0.142 0.000 2.561 140 A HA -0.072 4.248 4.320 -0.000 0.000 0.251 140 A C 0.995 178.548 177.584 -0.052 0.000 1.062 140 A CA 0.130 52.127 52.037 -0.066 0.000 0.761 140 A CB -0.013 18.945 19.000 -0.069 0.000 0.986 140 A HN 0.750 nan 8.150 nan 0.000 0.510 141 L N 1.181 122.391 121.223 -0.022 0.000 2.275 141 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 141 L C 0.211 177.073 176.870 -0.013 0.000 1.119 141 L CA 0.968 55.800 54.840 -0.013 0.000 0.790 141 L CB -0.485 41.576 42.059 0.004 0.000 0.919 141 L HN 0.875 nan 8.230 nan 0.000 0.443 142 D N -3.611 116.780 120.400 -0.015 0.000 2.531 142 D HA 0.227 4.867 4.640 -0.000 0.000 0.244 142 D C -0.422 175.865 176.300 -0.021 0.000 1.090 142 D CA -0.722 53.270 54.000 -0.015 0.000 0.989 142 D CB 0.471 41.267 40.800 -0.007 0.000 1.433 142 D HN -0.316 nan 8.370 nan 0.000 0.492 143 T N 0.865 115.407 114.554 -0.020 0.000 2.817 143 T HA 0.212 4.562 4.350 -0.000 0.000 0.295 143 T C 0.234 174.925 174.700 -0.016 0.000 0.958 143 T CA -0.256 61.831 62.100 -0.022 0.000 1.157 143 T CB -0.082 68.774 68.868 -0.019 0.000 0.898 143 T HN 0.204 nan 8.240 nan 0.000 0.536 144 I N 5.076 125.636 120.570 -0.017 0.000 2.352 144 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 144 I C 0.572 176.686 176.117 -0.005 0.000 1.036 144 I CA -0.670 60.626 61.300 -0.007 0.000 1.336 144 I CB 0.381 38.380 38.000 -0.001 0.000 1.407 144 I HN 0.353 nan 8.210 nan 0.000 0.497 145 V N 5.820 125.734 119.914 0.000 0.000 2.483 145 V HA 0.543 4.662 4.120 -0.000 0.000 0.295 145 V C -0.080 176.023 176.094 0.015 0.000 1.035 145 V CA -0.554 61.748 62.300 0.004 0.000 0.896 145 V CB 1.824 33.648 31.823 0.002 0.000 0.986 145 V HN 0.762 nan 8.190 nan 0.000 0.447 146 E N 3.554 123.764 120.200 0.016 0.000 2.197 146 E HA 0.546 4.896 4.350 -0.000 0.000 0.281 146 E C -0.806 175.813 176.600 0.032 0.000 0.995 146 E CA -0.393 56.023 56.400 0.027 0.000 0.808 146 E CB 1.823 31.535 29.700 0.020 0.000 1.093 146 E HN 0.727 nan 8.360 nan 0.000 0.394 147 S N 1.537 117.272 115.700 0.059 0.000 2.776 147 S HA 0.184 4.653 4.470 -0.000 0.000 0.284 147 S C 0.440 175.080 174.600 0.066 0.000 1.160 147 S CA -0.538 57.699 58.200 0.062 0.000 1.051 147 S CB 1.065 64.317 63.200 0.086 0.000 1.037 147 S HN 0.444 nan 8.310 nan 0.000 0.485 148 S N 4.045 119.730 115.700 -0.025 0.000 2.371 148 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 148 S C 1.580 175.978 174.600 -0.336 0.000 1.029 148 S CA 1.631 59.764 58.200 -0.110 0.000 0.978 148 S CB -0.352 62.802 63.200 -0.075 0.000 0.833 148 S HN 0.938 nan 8.310 nan 0.000 0.466 149 N N 0.401 118.954 118.700 -0.246 0.000 2.412 149 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 149 N C -0.012 175.353 175.510 -0.243 0.000 1.101 149 N CA 0.416 53.303 53.050 -0.272 0.000 0.881 149 N CB -0.765 37.653 38.487 -0.115 0.000 0.969 149 N HN 0.586 nan 8.380 nan 0.000 0.459 150 H N -2.711 116.357 119.070 -0.004 0.000 2.958 150 H HA -0.154 4.402 4.556 -0.001 0.000 0.274 150 H C 0.113 175.438 175.328 -0.005 0.000 1.184 150 H CA 0.871 56.916 56.048 -0.004 0.000 1.143 150 H CB -1.276 28.484 29.762 -0.004 0.000 1.297 150 H HN 0.275 nan 8.280 nan 0.000 0.356 151 E N -0.109 120.135 120.200 0.073 0.000 2.475 151 E HA 0.202 4.552 4.350 -0.000 0.000 0.205 151 E C 0.287 176.902 176.600 0.024 0.000 0.822 151 E CA 0.926 57.351 56.400 0.041 0.000 1.240 151 E CB 1.418 31.131 29.700 0.021 0.000 1.222 151 E HN 0.301 nan 8.360 nan 0.000 0.581 152 V N -0.700 119.224 119.914 0.015 0.000 2.914 152 V HA 0.555 4.675 4.120 -0.000 0.000 0.314 152 V C 0.162 176.262 176.094 0.010 0.000 1.084 152 V CA -1.172 61.133 62.300 0.008 0.000 0.963 152 V CB 1.827 33.650 31.823 -0.000 0.000 1.025 152 V HN 0.023 nan 8.190 nan 0.000 0.432 153 I N 3.421 123.995 120.570 0.007 0.000 2.668 153 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 153 I C 1.744 177.861 176.117 0.000 0.000 1.168 153 I CA 0.779 62.083 61.300 0.006 0.000 1.424 153 I CB 1.485 39.486 38.000 0.002 0.000 1.377 153 I HN 1.047 nan 8.210 nan 0.000 0.560 154 T N 0.253 114.808 114.554 0.001 0.000 3.033 154 T HA 0.116 4.466 4.350 -0.000 0.000 0.248 154 T C 0.289 174.986 174.700 -0.004 0.000 1.040 154 T CA 0.141 62.239 62.100 -0.004 0.000 1.133 154 T CB 0.330 69.194 68.868 -0.006 0.000 0.895 154 T HN 0.575 nan 8.240 nan 0.000 0.465 155 D N -0.699 119.700 120.400 -0.002 0.000 2.655 155 D HA 0.505 5.145 4.640 -0.000 0.000 0.229 155 D C -1.810 174.485 176.300 -0.008 0.000 1.229 155 D CA -0.723 53.273 54.000 -0.007 0.000 0.807 155 D CB 1.937 42.733 40.800 -0.006 0.000 1.514 155 D HN 0.248 nan 8.370 nan 0.000 0.444 156 I N 3.222 123.782 120.570 -0.017 0.000 2.466 156 I HA 0.315 4.485 4.170 -0.000 0.000 0.279 156 I C -2.126 173.968 176.117 -0.038 0.000 1.033 156 I CA -1.674 59.613 61.300 -0.022 0.000 1.123 156 I CB 1.631 39.618 38.000 -0.022 0.000 1.237 156 I HN 0.117 nan 8.210 nan 0.000 0.460 157 P HA 0.141 nan 4.420 nan 0.000 0.274 157 P C -0.462 176.773 177.300 -0.107 0.000 1.237 157 P CA -0.429 62.630 63.100 -0.069 0.000 0.793 157 P CB 0.456 32.134 31.700 -0.037 0.000 0.977 158 V N 0.356 120.145 119.914 -0.208 0.000 2.584 158 V HA 0.004 4.124 4.120 -0.000 0.000 0.303 158 V C 1.902 177.908 176.094 -0.147 0.000 1.035 158 V CA -0.080 62.071 62.300 -0.249 0.000 1.172 158 V CB -0.579 30.945 31.823 -0.498 0.000 0.896 158 V HN 0.470 nan 8.190 nan 0.000 0.486 159 R N 3.025 123.474 120.500 -0.085 0.000 2.083 159 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 159 R C 1.773 178.041 176.300 -0.054 0.000 1.137 159 R CA 2.070 58.133 56.100 -0.061 0.000 0.951 159 R CB -0.623 29.645 30.300 -0.053 0.000 0.851 159 R HN 0.932 nan 8.270 nan 0.000 0.434 160 D N -1.003 119.402 120.400 0.008 0.000 2.263 160 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 160 D C 1.117 177.467 176.300 0.084 0.000 0.971 160 D CA 1.013 55.037 54.000 0.040 0.000 0.867 160 D CB -0.015 40.857 40.800 0.121 0.000 0.929 160 D HN 0.382 nan 8.370 nan 0.000 0.492 161 H N -1.254 117.773 119.070 -0.073 0.000 2.512 161 H HA 0.161 4.717 4.556 -0.000 0.000 0.279 161 H C 0.417 175.724 175.328 -0.034 0.000 0.999 161 H CA 0.364 56.415 56.048 0.005 0.000 1.283 161 H CB 0.013 29.792 29.762 0.028 0.000 1.421 161 H HN 0.105 nan 8.280 nan 0.000 0.554 162 M N 1.023 120.585 119.600 -0.064 0.000 2.146 162 M HA 0.188 4.668 4.480 -0.000 0.000 0.357 162 M C -0.986 175.117 176.300 -0.328 0.000 1.261 162 M CA -0.169 55.075 55.300 -0.092 0.000 1.106 162 M CB -0.032 32.532 32.600 -0.060 0.000 1.612 162 M HN 0.087 nan 8.290 nan 0.000 0.470 163 Y N 0.735 121.054 120.300 0.032 0.000 2.536 163 Y HA 0.431 4.981 4.550 0.000 0.000 0.347 163 Y C 0.036 175.946 175.900 0.017 0.000 1.000 163 Y CA -0.814 57.297 58.100 0.019 0.000 1.051 163 Y CB 1.831 40.298 38.460 0.012 0.000 1.259 163 Y HN 0.508 nan 8.280 nan 0.000 0.468 164 Q N 0.840 120.745 119.800 0.175 0.000 2.293 164 Q HA 0.482 4.821 4.340 -0.000 0.000 0.261 164 Q C -0.077 175.982 176.000 0.099 0.000 0.960 164 Q CA -0.898 54.967 55.803 0.104 0.000 0.882 164 Q CB 1.920 30.696 28.738 0.064 0.000 1.275 164 Q HN 0.928 nan 8.270 nan 0.000 0.445 165 G N 2.349 111.195 108.800 0.077 0.000 2.378 165 G HA2 0.206 4.165 3.960 -0.000 0.000 0.255 165 G HA3 0.206 4.165 3.960 -0.000 0.000 0.255 165 G C -0.407 174.524 174.900 0.052 0.000 1.270 165 G CA -0.014 45.122 45.100 0.061 0.000 0.876 165 G HN 0.522 nan 8.290 nan 0.000 0.521 166 Q N -0.301 119.528 119.800 0.049 0.000 3.105 166 Q HA 0.684 5.023 4.340 -0.000 0.000 0.280 166 Q C 0.014 176.056 176.000 0.071 0.000 1.042 166 Q CA -0.916 54.920 55.803 0.055 0.000 0.857 166 Q CB 1.901 30.672 28.738 0.054 0.000 1.468 166 Q HN 0.652 nan 8.270 nan 0.000 0.494 167 T N -2.288 112.336 114.554 0.116 0.000 2.930 167 T HA 0.608 4.957 4.350 -0.000 0.000 0.290 167 T C -2.755 172.135 174.700 0.317 0.000 1.052 167 T CA -2.353 59.864 62.100 0.196 0.000 1.017 167 T CB 1.551 70.516 68.868 0.161 0.000 1.137 167 T HN 0.129 nan 8.240 nan 0.000 0.511 168 P HA 0.240 nan 4.420 nan 0.000 0.270 168 P C -0.909 176.435 177.300 0.072 0.000 1.223 168 P CA -0.271 62.966 63.100 0.228 0.000 0.785 168 P CB 0.234 32.012 31.700 0.130 0.000 0.923 169 Q N 0.554 120.366 119.800 0.019 0.000 2.309 169 Q HA 0.478 4.818 4.340 -0.000 0.000 0.270 169 Q C -1.023 174.686 176.000 -0.485 0.000 1.023 169 Q CA -0.454 55.229 55.803 -0.201 0.000 0.758 169 Q CB 1.613 30.344 28.738 -0.013 0.000 1.247 169 Q HN 0.354 nan 8.270 nan 0.000 0.455 170 S N 2.389 117.680 115.700 -0.682 0.000 2.503 170 S HA 0.773 5.243 4.470 -0.000 0.000 0.301 170 S C -0.912 173.215 174.600 -0.788 0.000 1.087 170 S CA -0.565 57.326 58.200 -0.516 0.000 1.042 170 S CB 0.814 63.929 63.200 -0.141 0.000 1.043 170 S HN 0.391 nan 8.310 nan 0.000 0.489 171 F N 0.737 120.749 119.950 0.104 0.000 2.601 171 F HA 0.401 4.928 4.527 -0.000 0.000 0.309 171 F C 0.287 176.143 175.800 0.094 0.000 1.089 171 F CA -1.077 56.980 58.000 0.095 0.000 0.940 171 F CB 1.162 40.219 39.000 0.094 0.000 1.273 171 F HN 0.437 nan 8.300 nan 0.000 0.450 172 N N 2.739 121.603 118.700 0.273 0.000 2.440 172 N HA 0.050 4.790 4.740 -0.000 0.000 0.265 172 N C 0.798 176.421 175.510 0.189 0.000 1.239 172 N CA 0.246 53.409 53.050 0.187 0.000 0.909 172 N CB 0.777 39.345 38.487 0.134 0.000 1.066 172 N HN 0.795 nan 8.380 nan 0.000 0.474 173 M N 3.463 123.152 119.600 0.149 0.000 2.065 173 M HA -0.214 4.265 4.480 -0.000 0.000 0.259 173 M C 2.042 178.394 176.300 0.087 0.000 1.069 173 M CA 1.868 57.236 55.300 0.114 0.000 1.110 173 M CB -0.109 32.524 32.600 0.055 0.000 1.328 173 M HN 0.565 nan 8.290 nan 0.000 0.405 174 K N 0.139 120.567 120.400 0.047 0.000 2.026 174 K HA -0.172 4.147 4.320 -0.000 0.000 0.208 174 K C 1.983 178.602 176.600 0.031 0.000 1.048 174 K CA 1.411 57.715 56.287 0.029 0.000 0.929 174 K CB 0.032 32.531 32.500 -0.001 0.000 0.713 174 K HN 0.156 nan 8.250 nan 0.000 0.439 175 K N 0.149 120.543 120.400 -0.010 0.000 2.001 175 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 175 K C 2.020 178.498 176.600 -0.203 0.000 1.050 175 K CA 1.784 57.984 56.287 -0.144 0.000 0.934 175 K CB -0.421 32.062 32.500 -0.028 0.000 0.718 175 K HN 0.062 nan 8.250 nan 0.000 0.443 176 V N 0.743 120.654 119.914 -0.006 0.000 2.427 176 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 176 V C 1.886 177.992 176.094 0.019 0.000 1.051 176 V CA 1.468 63.753 62.300 -0.025 0.000 1.048 176 V CB -0.372 31.293 31.823 -0.264 0.000 0.666 176 V HN 0.287 nan 8.190 nan 0.000 0.456 177 F N 1.519 121.430 119.950 -0.065 0.000 2.102 177 F HA -0.183 4.344 4.527 0.000 0.000 0.298 177 F C 2.283 178.098 175.800 0.025 0.000 1.105 177 F CA 2.325 60.316 58.000 -0.016 0.000 1.239 177 F CB -0.362 38.623 39.000 -0.024 0.000 0.991 177 F HN 0.270 nan 8.300 nan 0.000 0.474 178 N N -0.337 118.460 118.700 0.162 0.000 2.120 178 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 178 N C 1.790 177.313 175.510 0.022 0.000 1.024 178 N CA 1.586 54.667 53.050 0.051 0.000 0.852 178 N CB -0.866 37.603 38.487 -0.029 0.000 1.003 178 N HN 0.376 nan 8.380 nan 0.000 0.424 179 H N -0.713 118.379 119.070 0.036 0.000 2.387 179 H HA -0.095 4.462 4.556 0.001 0.000 0.299 179 H C 1.799 177.121 175.328 -0.011 0.000 1.090 179 H CA 0.902 56.956 56.048 0.010 0.000 1.332 179 H CB -0.633 29.138 29.762 0.015 0.000 1.386 179 H HN 0.351 nan 8.280 nan 0.000 0.516 180 Y N 1.850 122.129 120.300 -0.035 0.000 2.163 180 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 180 Y C 2.355 178.162 175.900 -0.156 0.000 1.136 180 Y CA 1.309 59.332 58.100 -0.127 0.000 1.147 180 Y CB 0.072 38.403 38.460 -0.215 0.000 0.987 180 Y HN 0.026 nan 8.280 nan 0.000 0.509 181 Q N 0.455 120.163 119.800 -0.153 0.000 2.226 181 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 181 Q C 1.678 177.582 176.000 -0.160 0.000 0.975 181 Q CA 1.632 57.306 55.803 -0.215 0.000 0.866 181 Q CB -0.661 27.962 28.738 -0.191 0.000 0.915 181 Q HN 0.706 nan 8.270 nan 0.000 0.440 182 N N -0.280 118.366 118.700 -0.091 0.000 2.453 182 N HA -0.079 4.660 4.740 -0.000 0.000 0.183 182 N C -0.045 175.409 175.510 -0.093 0.000 1.041 182 N CA -0.309 52.709 53.050 -0.054 0.000 0.900 182 N CB 0.140 38.638 38.487 0.018 0.000 0.961 182 N HN 0.046 nan 8.380 nan 0.000 0.443 183 L N 1.123 122.245 121.223 -0.167 0.000 2.473 183 L HA 0.029 4.369 4.340 -0.000 0.000 0.268 183 L C 1.232 177.998 176.870 -0.173 0.000 1.215 183 L CA 0.316 55.045 54.840 -0.184 0.000 0.823 183 L CB 0.436 42.329 42.059 -0.277 0.000 1.099 183 L HN 0.092 nan 8.230 nan 0.000 0.483 184 T N -0.515 113.961 114.554 -0.130 0.000 2.868 184 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 184 T C -1.802 172.823 174.700 -0.125 0.000 1.028 184 T CA -1.415 60.621 62.100 -0.105 0.000 1.059 184 T CB 0.855 69.681 68.868 -0.070 0.000 0.991 184 T HN 0.452 nan 8.240 nan 0.000 0.531 185 P HA -0.141 nan 4.420 nan 0.000 0.217 185 P C 1.461 178.716 177.300 -0.076 0.000 1.158 185 P CA 1.148 64.195 63.100 -0.089 0.000 0.887 185 P CB 0.093 31.759 31.700 -0.057 0.000 0.792 186 E N -1.134 119.032 120.200 -0.058 0.000 2.371 186 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 186 E C 1.798 178.371 176.600 -0.045 0.000 1.012 186 E CA 0.718 57.094 56.400 -0.041 0.000 0.860 186 E CB -0.304 29.379 29.700 -0.028 0.000 0.811 186 E HN 0.142 nan 8.360 nan 0.000 0.502 187 K N 0.999 121.359 120.400 -0.066 0.000 2.217 187 K HA 0.004 4.323 4.320 -0.000 0.000 0.202 187 K C 1.783 178.335 176.600 -0.079 0.000 1.051 187 K CA 0.764 57.011 56.287 -0.067 0.000 0.952 187 K CB 0.176 32.628 32.500 -0.080 0.000 0.736 187 K HN -0.047 nan 8.250 nan 0.000 0.453 188 K N -0.356 119.968 120.400 -0.127 0.000 2.097 188 K HA -0.176 4.143 4.320 -0.000 0.000 0.205 188 K C 2.097 178.701 176.600 0.006 0.000 1.050 188 K CA 1.322 57.537 56.287 -0.121 0.000 0.938 188 K CB 0.029 32.380 32.500 -0.248 0.000 0.718 188 K HN 0.056 nan 8.250 nan 0.000 0.442 189 Q N 1.049 120.844 119.800 -0.009 0.000 2.187 189 Q HA 0.004 4.343 4.340 -0.000 0.000 0.199 189 Q C 1.727 177.735 176.000 0.013 0.000 0.957 189 Q CA 1.056 56.866 55.803 0.011 0.000 0.857 189 Q CB 0.128 28.867 28.738 0.001 0.000 0.929 189 Q HN 0.263 nan 8.270 nan 0.000 0.453 190 I N -0.479 120.093 120.570 0.003 0.000 2.235 190 I HA -0.138 4.031 4.170 -0.000 0.000 0.241 190 I C 0.081 176.208 176.117 0.017 0.000 1.085 190 I CA 0.193 61.498 61.300 0.007 0.000 1.378 190 I CB 0.088 38.087 38.000 -0.002 0.000 1.076 190 I HN 0.094 nan 8.210 nan 0.000 0.415 191 L N 2.075 123.309 121.223 0.019 0.000 2.404 191 L HA 0.042 4.381 4.340 -0.000 0.000 0.277 191 L C 1.615 178.519 176.870 0.057 0.000 1.184 191 L CA 0.624 55.484 54.840 0.033 0.000 1.013 191 L CB -0.287 41.788 42.059 0.025 0.000 1.318 191 L HN 0.258 nan 8.230 nan 0.000 0.435 192 T N -2.243 112.338 114.554 0.046 0.000 2.942 192 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 192 T C 0.792 175.519 174.700 0.045 0.000 1.062 192 T CA 0.125 62.252 62.100 0.044 0.000 1.139 192 T CB 0.033 68.919 68.868 0.031 0.000 0.883 192 T HN 0.367 nan 8.240 nan 0.000 0.468 193 D N 1.170 121.601 120.400 0.051 0.000 2.295 193 D HA 0.492 5.132 4.640 -0.000 0.000 0.248 193 D C 1.067 177.410 176.300 0.072 0.000 1.154 193 D CA 0.014 54.054 54.000 0.067 0.000 0.857 193 D CB 1.615 42.457 40.800 0.070 0.000 1.117 193 D HN 0.250 nan 8.370 nan 0.000 0.468 194 A N 3.357 126.223 122.820 0.077 0.000 2.066 194 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 194 A C 2.266 179.918 177.584 0.112 0.000 1.157 194 A CA 0.596 52.631 52.037 -0.005 0.000 0.670 194 A CB -0.254 18.626 19.000 -0.199 0.000 0.804 194 A HN 0.748 nan 8.150 nan 0.000 0.453 195 C N -0.907 118.561 119.300 0.281 0.000 2.446 195 C HA 0.025 4.485 4.460 -0.000 0.000 0.279 195 C C 2.610 177.689 174.990 0.148 0.000 1.366 195 C CA 1.278 60.472 59.018 0.293 0.000 1.763 195 C CB -0.790 27.079 27.740 0.216 0.000 1.929 195 C HN 0.755 nan 8.230 nan 0.000 0.509 196 K N 1.422 121.882 120.400 0.099 0.000 2.057 196 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 196 K C 1.658 178.276 176.600 0.031 0.000 1.050 196 K CA 1.481 57.802 56.287 0.057 0.000 0.935 196 K CB -0.335 32.194 32.500 0.049 0.000 0.715 196 K HN 0.440 nan 8.250 nan 0.000 0.439 197 I N 0.485 121.074 120.570 0.032 0.000 2.163 197 I HA -0.384 3.785 4.170 -0.000 0.000 0.243 197 I C 2.204 178.290 176.117 -0.050 0.000 1.085 197 I CA 1.152 62.453 61.300 0.001 0.000 1.347 197 I CB -0.433 37.587 38.000 0.033 0.000 1.044 197 I HN 0.307 nan 8.210 nan 0.000 0.408 198 C N 0.283 119.587 119.300 0.007 0.000 2.425 198 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 198 C C 2.766 177.732 174.990 -0.040 0.000 1.280 198 C CA 0.401 59.421 59.018 0.002 0.000 1.744 198 C CB -0.957 26.897 27.740 0.190 0.000 1.989 198 C HN 0.526 nan 8.230 nan 0.000 0.491 199 L N 0.696 121.921 121.223 0.004 0.000 2.017 199 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 199 L C 2.236 179.084 176.870 -0.037 0.000 1.073 199 L CA 1.943 56.781 54.840 -0.003 0.000 0.745 199 L CB -0.614 41.455 42.059 0.018 0.000 0.894 199 L HN 0.292 nan 8.230 nan 0.000 0.432 200 L N -0.423 120.770 121.223 -0.050 0.000 2.291 200 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 200 L C 2.336 179.145 176.870 -0.101 0.000 1.120 200 L CA 0.786 55.590 54.840 -0.059 0.000 0.799 200 L CB -0.710 41.321 42.059 -0.046 0.000 0.925 200 L HN 0.394 nan 8.230 nan 0.000 0.446 201 A N -0.587 122.118 122.820 -0.191 0.000 2.251 201 A HA 0.342 4.662 4.320 -0.000 0.000 0.209 201 A C 1.715 179.183 177.584 -0.194 0.000 1.187 201 A CA 0.702 52.562 52.037 -0.296 0.000 0.823 201 A CB -0.263 18.262 19.000 -0.792 0.000 0.846 201 A HN 0.492 nan 8.150 nan 0.000 0.486 202 G N -0.472 108.263 108.800 -0.108 0.000 2.175 202 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 202 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 202 G C -0.353 174.543 174.900 -0.005 0.000 0.982 202 G CA 0.106 45.183 45.100 -0.039 0.000 0.641 202 G HN 0.464 nan 8.290 nan 0.000 0.527 203 D N 1.260 121.657 120.400 -0.005 0.000 2.372 203 D HA 0.430 5.070 4.640 -0.000 0.000 0.243 203 D C 0.008 176.335 176.300 0.045 0.000 1.121 203 D CA -0.111 53.925 54.000 0.059 0.000 0.898 203 D CB 0.648 41.523 40.800 0.126 0.000 1.202 203 D HN 0.076 nan 8.370 nan 0.000 0.428 204 D N 0.669 121.098 120.400 0.048 0.000 2.352 204 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 204 D C -0.453 175.869 176.300 0.037 0.000 1.224 204 D CA -0.176 53.842 54.000 0.031 0.000 0.879 204 D CB 0.676 41.489 40.800 0.021 0.000 1.057 204 D HN -0.061 nan 8.370 nan 0.000 0.491 205 V N 4.223 124.155 119.914 0.029 0.000 2.372 205 V HA 0.084 4.204 4.120 -0.000 0.000 0.261 205 V C 0.905 176.988 176.094 -0.018 0.000 1.055 205 V CA -0.524 61.791 62.300 0.025 0.000 0.930 205 V CB 0.553 32.402 31.823 0.044 0.000 1.031 205 V HN 0.261 nan 8.190 nan 0.000 0.479 206 K N 4.309 124.691 120.400 -0.029 0.000 2.202 206 K HA 0.510 4.830 4.320 -0.000 0.000 0.264 206 K C -0.716 175.834 176.600 -0.083 0.000 1.010 206 K CA -0.551 55.704 56.287 -0.054 0.000 0.940 206 K CB 0.761 33.235 32.500 -0.044 0.000 0.983 206 K HN 0.542 nan 8.250 nan 0.000 0.475 207 L N 3.335 124.492 121.223 -0.111 0.000 2.295 207 L HA 0.374 4.713 4.340 -0.000 0.000 0.285 207 L C -0.593 176.209 176.870 -0.114 0.000 1.035 207 L CA -1.061 53.691 54.840 -0.148 0.000 0.806 207 L CB 1.733 43.638 42.059 -0.256 0.000 1.214 207 L HN 0.297 nan 8.230 nan 0.000 0.426 208 V N 3.284 123.139 119.914 -0.098 0.000 2.459 208 V HA 0.258 4.377 4.120 -0.000 0.000 0.295 208 V C 0.032 176.084 176.094 -0.071 0.000 1.029 208 V CA -0.856 61.399 62.300 -0.073 0.000 0.874 208 V CB 1.976 33.762 31.823 -0.061 0.000 0.985 208 V HN 0.750 nan 8.190 nan 0.000 0.438 209 K N 3.960 124.327 120.400 -0.055 0.000 2.276 209 K HA 0.638 4.958 4.320 -0.000 0.000 0.283 209 K C 0.460 177.031 176.600 -0.048 0.000 1.044 209 K CA -0.152 56.112 56.287 -0.038 0.000 0.944 209 K CB 1.344 33.836 32.500 -0.012 0.000 1.012 209 K HN 0.671 nan 8.250 nan 0.000 0.472 210 G N 2.267 111.036 108.800 -0.051 0.000 2.714 210 G HA2 0.279 4.239 3.960 -0.000 0.000 0.197 210 G HA3 0.279 4.239 3.960 -0.000 0.000 0.197 210 G C -0.754 174.041 174.900 -0.175 0.000 1.449 210 G CA -0.475 44.572 45.100 -0.089 0.000 1.065 210 G HN 0.681 nan 8.290 nan 0.000 0.575 211 E N -1.372 118.653 120.200 -0.292 0.000 2.367 211 E HA 0.315 4.664 4.350 -0.000 0.000 0.273 211 E C 1.122 177.455 176.600 -0.445 0.000 0.903 211 E CA -0.767 55.297 56.400 -0.560 0.000 0.764 211 E CB 2.352 31.254 29.700 -1.331 0.000 1.252 211 E HN 0.223 nan 8.360 nan 0.000 0.446 212 I N 0.640 120.987 120.570 -0.373 0.000 2.335 212 I HA -0.274 3.895 4.170 -0.000 0.000 0.251 212 I C 1.888 177.948 176.117 -0.095 0.000 1.129 212 I CA 1.514 62.720 61.300 -0.156 0.000 1.402 212 I CB -0.406 37.563 38.000 -0.051 0.000 1.069 212 I HN 0.467 nan 8.210 nan 0.000 0.424 213 F N -0.709 119.232 119.950 -0.015 0.000 2.811 213 F HA 0.206 4.733 4.527 -0.001 0.000 0.301 213 F C 1.278 177.128 175.800 0.084 0.000 1.151 213 F CA -0.301 57.674 58.000 -0.042 0.000 1.412 213 F CB -1.301 37.597 39.000 -0.169 0.000 1.113 213 F HN -0.070 nan 8.300 nan 0.000 0.579 214 N N 3.035 121.743 118.700 0.013 0.000 3.105 214 N HA -0.021 4.719 4.740 -0.000 0.000 0.309 214 N C 0.135 175.743 175.510 0.163 0.000 1.291 214 N CA -0.144 52.996 53.050 0.152 0.000 1.153 214 N CB -0.718 37.783 38.487 0.023 0.000 1.447 214 N HN 0.488 nan 8.380 nan 0.000 0.555 215 I N -2.067 118.641 120.570 0.230 0.000 2.764 215 I HA 0.320 4.489 4.170 -0.000 0.000 0.294 215 I C 0.023 176.206 176.117 0.110 0.000 1.045 215 I CA -0.546 60.844 61.300 0.151 0.000 1.340 215 I CB 0.858 38.939 38.000 0.136 0.000 1.436 215 I HN 0.041 nan 8.210 nan 0.000 0.567 216 K N 5.904 126.338 120.400 0.056 0.000 2.248 216 K HA 0.449 4.769 4.320 -0.000 0.000 0.281 216 K C -0.614 175.988 176.600 0.004 0.000 1.054 216 K CA -0.558 55.732 56.287 0.005 0.000 0.903 216 K CB 0.610 33.107 32.500 -0.004 0.000 1.077 216 K HN 0.678 nan 8.250 nan 0.000 0.474 217 I N 6.100 126.651 120.570 -0.032 0.000 2.243 217 I HA 0.005 4.175 4.170 -0.000 0.000 0.297 217 I C 1.136 177.228 176.117 -0.041 0.000 1.161 217 I CA -0.258 61.022 61.300 -0.033 0.000 1.298 217 I CB 0.237 38.200 38.000 -0.062 0.000 1.475 217 I HN 0.790 nan 8.210 nan 0.000 0.561 218 T N 0.023 114.570 114.554 -0.011 0.000 3.587 218 T HA 0.074 4.424 4.350 -0.000 0.000 0.221 218 T C 1.072 175.777 174.700 0.009 0.000 0.921 218 T CA 0.276 62.369 62.100 -0.012 0.000 1.426 218 T CB -0.396 68.471 68.868 -0.002 0.000 1.340 218 T HN 0.486 nan 8.240 nan 0.000 0.423 219 T N 1.543 116.126 114.554 0.050 0.000 2.855 219 T HA 0.212 4.561 4.350 -0.000 0.000 0.322 219 T C -1.861 172.881 174.700 0.070 0.000 1.088 219 T CA -0.900 61.246 62.100 0.075 0.000 1.104 219 T CB 0.002 68.955 68.868 0.141 0.000 0.996 219 T HN 0.064 nan 8.240 nan 0.000 0.549 220 P HA -0.035 nan 4.420 nan 0.000 0.222 220 P C 1.164 178.510 177.300 0.078 0.000 1.147 220 P CA 0.579 63.712 63.100 0.055 0.000 0.790 220 P CB -0.216 31.514 31.700 0.050 0.000 0.780 221 Y N 1.550 121.851 120.300 0.001 0.000 2.070 221 Y HA -0.242 4.308 4.550 -0.001 0.000 0.280 221 Y C 1.801 177.708 175.900 0.011 0.000 1.148 221 Y CA 1.873 59.975 58.100 0.004 0.000 1.125 221 Y CB -1.056 37.406 38.460 0.002 0.000 0.975 221 Y HN -0.137 nan 8.280 nan 0.000 0.492 222 D N 0.171 120.531 120.400 -0.067 0.000 2.218 222 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 222 D C 2.120 178.359 176.300 -0.102 0.000 0.976 222 D CA 1.233 55.151 54.000 -0.136 0.000 0.853 222 D CB -0.311 40.505 40.800 0.026 0.000 0.939 222 D HN 0.448 nan 8.370 nan 0.000 0.481 223 L N 0.696 121.883 121.223 -0.060 0.000 2.072 223 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 223 L C 1.912 178.756 176.870 -0.044 0.000 1.079 223 L CA 1.654 56.473 54.840 -0.036 0.000 0.752 223 L CB -0.063 41.985 42.059 -0.018 0.000 0.906 223 L HN -0.218 nan 8.230 nan 0.000 0.436 224 K N -1.461 118.894 120.400 -0.075 0.000 2.361 224 K HA 0.040 4.359 4.320 -0.000 0.000 0.196 224 K C 1.842 178.378 176.600 -0.107 0.000 1.039 224 K CA 0.500 56.745 56.287 -0.070 0.000 1.001 224 K CB 0.304 32.773 32.500 -0.051 0.000 0.795 224 K HN 0.214 nan 8.250 nan 0.000 0.495 225 V N 1.294 121.096 119.914 -0.186 0.000 2.332 225 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 225 V C 2.287 178.322 176.094 -0.097 0.000 1.055 225 V CA 2.186 64.368 62.300 -0.197 0.000 1.038 225 V CB -0.517 31.104 31.823 -0.337 0.000 0.651 225 V HN 0.385 nan 8.190 nan 0.000 0.450 226 A N -0.200 122.614 122.820 -0.010 0.000 1.968 226 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 226 A C 2.052 179.671 177.584 0.059 0.000 1.169 226 A CA 1.542 53.666 52.037 0.145 0.000 0.638 226 A CB -0.515 18.639 19.000 0.257 0.000 0.812 226 A HN 0.607 nan 8.150 nan 0.000 0.446 227 N N 0.281 118.981 118.700 -0.001 0.000 2.331 227 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 227 N C 1.856 177.332 175.510 -0.057 0.000 1.019 227 N CA 1.080 54.120 53.050 -0.017 0.000 0.881 227 N CB -0.210 38.267 38.487 -0.016 0.000 0.972 227 N HN 0.477 nan 8.380 nan 0.000 0.435 228 A N 1.147 123.916 122.820 -0.085 0.000 1.969 228 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 228 A C 2.194 179.684 177.584 -0.156 0.000 1.169 228 A CA 0.821 52.795 52.037 -0.104 0.000 0.635 228 A CB -0.373 18.565 19.000 -0.103 0.000 0.810 228 A HN 0.162 nan 8.150 nan 0.000 0.445 229 I N -1.193 119.232 120.570 -0.242 0.000 2.333 229 I HA -0.080 4.090 4.170 -0.000 0.000 0.246 229 I C 2.295 178.203 176.117 -0.349 0.000 1.106 229 I CA 0.952 62.005 61.300 -0.411 0.000 1.411 229 I CB -0.078 37.438 38.000 -0.807 0.000 1.082 229 I HN 0.329 nan 8.210 nan 0.000 0.420 230 I N 0.142 120.581 120.570 -0.219 0.000 2.500 230 I HA -0.214 3.955 4.170 -0.000 0.000 0.252 230 I C 2.491 178.573 176.117 -0.058 0.000 1.142 230 I CA 1.047 62.293 61.300 -0.090 0.000 1.451 230 I CB -0.028 37.999 38.000 0.046 0.000 1.093 230 I HN 0.233 nan 8.210 nan 0.000 0.430 231 Q N 0.674 120.438 119.800 -0.059 0.000 2.123 231 Q HA -0.218 4.122 4.340 -0.000 0.000 0.199 231 Q C 1.909 177.880 176.000 -0.048 0.000 0.966 231 Q CA 1.773 57.554 55.803 -0.037 0.000 0.845 231 Q CB -0.107 28.613 28.738 -0.029 0.000 0.907 231 Q HN 0.735 nan 8.270 nan 0.000 0.439 232 E N -0.056 120.099 120.200 -0.075 0.000 2.208 232 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 232 E C 1.729 178.283 176.600 -0.075 0.000 0.988 232 E CA 0.644 56.999 56.400 -0.074 0.000 0.828 232 E CB -0.157 29.489 29.700 -0.090 0.000 0.763 232 E HN 0.144 nan 8.360 nan 0.000 0.478 233 R N 0.608 121.054 120.500 -0.091 0.000 2.193 233 R HA 0.159 4.498 4.340 -0.000 0.000 0.213 233 R C 0.983 177.257 176.300 -0.044 0.000 1.055 233 R CA 0.259 56.307 56.100 -0.087 0.000 0.995 233 R CB -0.275 29.952 30.300 -0.122 0.000 0.893 233 R HN 0.236 nan 8.270 nan 0.000 0.459 234 I N 0.000 120.555 120.570 -0.026 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 234 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 234 I CB 0.000 38.004 38.000 0.006 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494