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 1se3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQcYFSKKTN DATA SEQUENCE DINSHQTDKR KTcMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKKK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.649 176.600 0.082 0.000 1.382 1 E CA 0.000 56.447 56.400 0.079 0.000 0.976 1 E CB 0.000 29.737 29.700 0.062 0.000 0.812 2 S N 3.258 119.023 115.700 0.107 0.000 2.737 2 S HA 0.550 5.020 4.470 0.001 0.000 0.269 2 S C -1.825 172.849 174.600 0.124 0.000 1.150 2 S CA -0.401 57.858 58.200 0.098 0.000 1.077 2 S CB 0.636 63.875 63.200 0.066 0.000 1.075 2 S HN 0.373 nan 8.310 nan 0.000 0.476 3 Q N 4.117 124.009 119.800 0.153 0.000 2.676 3 Q HA 0.191 4.532 4.340 0.001 0.000 0.223 3 Q C -2.981 173.166 176.000 0.245 0.000 0.807 3 Q CA -0.973 54.936 55.803 0.176 0.000 1.097 3 Q CB 1.271 30.134 28.738 0.209 0.000 1.602 3 Q HN 0.385 nan 8.270 nan 0.000 0.514 4 P HA -0.099 nan 4.420 nan 0.000 0.255 4 P C -0.305 177.127 177.300 0.220 0.000 1.141 4 P CA 0.638 63.829 63.100 0.152 0.000 0.767 4 P CB 0.373 32.144 31.700 0.119 0.000 0.726 5 D N 4.348 124.764 120.400 0.027 0.000 2.370 5 D HA 0.015 4.655 4.640 0.001 0.000 0.235 5 D C -1.905 174.114 176.300 -0.468 0.000 1.228 5 D CA -0.725 53.125 54.000 -0.251 0.000 0.884 5 D CB -0.118 40.513 40.800 -0.280 0.000 1.201 5 D HN 0.283 nan 8.370 nan 0.000 0.456 6 P HA 0.137 nan 4.420 nan 0.000 0.287 6 P C -0.750 176.206 177.300 -0.573 0.000 1.281 6 P CA -0.453 62.034 63.100 -1.021 0.000 0.781 6 P CB 0.740 31.322 31.700 -1.864 0.000 0.903 7 K N 5.338 125.545 120.400 -0.321 0.000 2.270 7 K HA 0.259 4.579 4.320 0.001 0.000 0.276 7 K C -1.852 174.624 176.600 -0.207 0.000 1.023 7 K CA -1.336 54.825 56.287 -0.210 0.000 0.955 7 K CB 0.223 32.654 32.500 -0.115 0.000 0.975 7 K HN 0.092 nan 8.250 nan 0.000 0.471 8 P HA -0.207 nan 4.420 nan 0.000 0.218 8 P C -0.105 177.152 177.300 -0.071 0.000 1.147 8 P CA 1.300 64.332 63.100 -0.113 0.000 0.827 8 P CB 0.151 31.807 31.700 -0.073 0.000 0.778 9 D N -1.826 118.540 120.400 -0.056 0.000 2.350 9 D HA -0.027 4.613 4.640 0.001 0.000 0.213 9 D C 1.757 178.050 176.300 -0.012 0.000 1.031 9 D CA 0.349 54.337 54.000 -0.019 0.000 0.861 9 D CB 0.003 40.799 40.800 -0.006 0.000 0.926 9 D HN 0.290 nan 8.370 nan 0.000 0.520 10 E N 0.170 120.340 120.200 -0.050 0.000 2.046 10 E HA -0.037 4.314 4.350 0.001 0.000 0.190 10 E C 0.646 177.227 176.600 -0.031 0.000 0.982 10 E CA 0.284 56.666 56.400 -0.030 0.000 0.800 10 E CB 0.256 29.918 29.700 -0.064 0.000 0.756 10 E HN 0.217 nan 8.360 nan 0.000 0.449 11 L N 1.159 122.326 121.223 -0.093 0.000 2.499 11 L HA -0.020 4.320 4.340 0.001 0.000 0.281 11 L C 0.496 177.385 176.870 0.031 0.000 1.234 11 L CA 0.306 55.093 54.840 -0.089 0.000 0.839 11 L CB 0.015 42.021 42.059 -0.088 0.000 1.104 11 L HN 0.177 nan 8.230 nan 0.000 0.500 12 H N 1.385 120.527 119.070 0.119 0.000 2.615 12 H HA 0.251 4.807 4.556 0.001 0.000 0.363 12 H C -0.521 174.875 175.328 0.113 0.000 1.148 12 H CA -0.853 55.265 56.048 0.116 0.000 1.401 12 H CB 0.777 30.616 29.762 0.129 0.000 1.461 12 H HN 0.303 nan 8.280 nan 0.000 0.588 13 K N 1.399 121.948 120.400 0.248 0.000 2.206 13 K HA 0.112 4.433 4.320 0.001 0.000 0.264 13 K C 0.769 177.486 176.600 0.195 0.000 0.967 13 K CA -0.404 55.994 56.287 0.184 0.000 0.844 13 K CB 1.819 34.402 32.500 0.139 0.000 1.099 13 K HN 0.727 nan 8.250 nan 0.000 0.441 14 S N 0.705 116.521 115.700 0.193 0.000 2.399 14 S HA -0.197 4.273 4.470 0.001 0.000 0.231 14 S C 1.825 176.543 174.600 0.196 0.000 1.022 14 S CA 1.531 59.859 58.200 0.213 0.000 0.983 14 S CB -0.337 62.985 63.200 0.204 0.000 0.803 14 S HN 0.655 nan 8.310 nan 0.000 0.480 15 S N 2.587 118.372 115.700 0.141 0.000 2.399 15 S HA -0.036 4.435 4.470 0.001 0.000 0.231 15 S C 1.588 176.244 174.600 0.094 0.000 1.022 15 S CA 0.735 58.993 58.200 0.097 0.000 0.983 15 S CB -0.526 62.719 63.200 0.075 0.000 0.803 15 S HN 0.483 nan 8.310 nan 0.000 0.480 16 K N 0.340 120.814 120.400 0.124 0.000 2.525 16 K HA 0.165 4.485 4.320 0.001 0.000 0.192 16 K C -0.357 176.341 176.600 0.164 0.000 1.029 16 K CA 0.022 56.379 56.287 0.115 0.000 1.029 16 K CB -0.135 32.433 32.500 0.113 0.000 0.814 16 K HN 0.508 nan 8.250 nan 0.000 0.503 17 F N 1.662 121.622 119.950 0.018 0.000 2.411 17 F HA 0.118 4.646 4.527 0.001 0.000 0.352 17 F C 0.393 176.190 175.800 -0.005 0.000 1.123 17 F CA -0.869 57.132 58.000 0.002 0.000 1.044 17 F CB 1.233 40.229 39.000 -0.007 0.000 1.135 17 F HN -0.149 nan 8.300 nan 0.000 0.461 18 T N 1.792 115.997 114.554 -0.582 0.000 3.308 18 T HA 0.504 4.855 4.350 0.001 0.000 0.270 18 T C 0.138 174.446 174.700 -0.654 0.000 0.992 18 T CA -0.166 61.636 62.100 -0.497 0.000 0.931 18 T CB -0.284 68.450 68.868 -0.223 0.000 1.142 18 T HN 0.875 nan 8.240 nan 0.000 0.525 19 G N 1.477 109.507 108.800 -1.284 0.000 2.975 19 G HA2 0.518 4.478 3.960 0.001 0.000 0.299 19 G HA3 0.518 4.478 3.960 0.001 0.000 0.299 19 G C -0.489 174.131 174.900 -0.467 0.000 1.587 19 G CA -0.865 43.789 45.100 -0.744 0.000 1.052 19 G HN 0.570 nan 8.290 nan 0.000 0.545 20 L N 1.201 122.227 121.223 -0.328 0.000 3.290 20 L HA -0.191 4.150 4.340 0.001 0.000 0.575 20 L C 1.507 178.348 176.870 -0.048 0.000 1.005 20 L CA 0.591 55.275 54.840 -0.261 0.000 1.235 20 L CB -0.286 41.615 42.059 -0.263 0.000 1.196 20 L HN 0.738 nan 8.230 nan 0.000 0.640 21 M N 2.005 121.588 119.600 -0.027 0.000 2.557 21 M HA -0.042 4.439 4.480 0.001 0.000 0.259 21 M C 1.622 177.882 176.300 -0.067 0.000 1.086 21 M CA 1.811 57.149 55.300 0.063 0.000 1.096 21 M CB -0.116 32.551 32.600 0.112 0.000 1.424 21 M HN 0.694 nan 8.290 nan 0.000 0.488 22 E N 0.410 120.543 120.200 -0.112 0.000 2.160 22 E HA -0.189 4.161 4.350 0.001 0.000 0.195 22 E C 1.401 178.012 176.600 0.019 0.000 0.991 22 E CA 1.573 57.959 56.400 -0.024 0.000 0.810 22 E CB -0.312 29.333 29.700 -0.092 0.000 0.742 22 E HN 0.555 nan 8.360 nan 0.000 0.466 23 N N -0.333 118.370 118.700 0.005 0.000 2.453 23 N HA -0.129 4.611 4.740 0.001 0.000 0.183 23 N C 1.437 176.960 175.510 0.021 0.000 1.041 23 N CA 1.213 54.336 53.050 0.122 0.000 0.900 23 N CB -0.111 38.527 38.487 0.253 0.000 0.961 23 N HN 0.327 nan 8.380 nan 0.000 0.443 24 M N 0.440 119.837 119.600 -0.339 0.000 2.552 24 M HA 0.110 4.590 4.480 0.001 0.000 0.264 24 M C 1.730 177.806 176.300 -0.373 0.000 1.159 24 M CA 1.134 56.027 55.300 -0.679 0.000 1.176 24 M CB -0.010 31.851 32.600 -1.230 0.000 1.327 24 M HN -0.258 nan 8.290 nan 0.000 0.481 25 K N 0.144 120.443 120.400 -0.168 0.000 2.009 25 K HA -0.135 4.185 4.320 0.001 0.000 0.210 25 K C 1.940 178.672 176.600 0.219 0.000 1.049 25 K CA 1.845 58.201 56.287 0.115 0.000 0.929 25 K CB -1.093 31.522 32.500 0.192 0.000 0.714 25 K HN 0.307 nan 8.250 nan 0.000 0.440 26 V N 2.124 122.151 119.914 0.188 0.000 2.370 26 V HA -0.258 3.862 4.120 0.001 0.000 0.252 26 V C 2.218 178.447 176.094 0.226 0.000 1.068 26 V CA 1.803 64.239 62.300 0.228 0.000 1.061 26 V CB -0.273 31.694 31.823 0.239 0.000 0.656 26 V HN 0.339 nan 8.190 nan 0.000 0.455 27 L N -1.360 119.950 121.223 0.146 0.000 2.265 27 L HA -0.107 4.234 4.340 0.001 0.000 0.215 27 L C 1.723 178.525 176.870 -0.113 0.000 1.117 27 L CA 1.523 56.341 54.840 -0.037 0.000 0.782 27 L CB -0.487 41.464 42.059 -0.181 0.000 0.914 27 L HN 0.446 nan 8.230 nan 0.000 0.441 28 Y N -1.968 118.578 120.300 0.410 0.000 2.612 28 Y HA 0.219 4.770 4.550 0.001 0.000 0.250 28 Y C 0.875 177.010 175.900 0.391 0.000 1.175 28 Y CA -0.991 57.373 58.100 0.439 0.000 1.205 28 Y CB 0.023 38.694 38.460 0.352 0.000 1.201 28 Y HN 0.020 nan 8.280 nan 0.000 0.532 29 D N 0.422 121.105 120.400 0.473 0.000 2.348 29 D HA -0.043 4.598 4.640 0.001 0.000 0.272 29 D C 1.332 177.958 176.300 0.544 0.000 1.237 29 D CA 0.342 54.580 54.000 0.396 0.000 1.042 29 D CB 0.640 41.616 40.800 0.293 0.000 1.117 29 D HN 0.043 nan 8.370 nan 0.000 0.548 30 D N -0.563 120.110 120.400 0.455 0.000 2.123 30 D HA -0.104 4.536 4.640 0.001 0.000 0.196 30 D C 0.191 176.757 176.300 0.443 0.000 0.992 30 D CA 0.785 55.074 54.000 0.482 0.000 0.833 30 D CB -0.142 40.865 40.800 0.344 0.000 0.954 30 D HN 0.364 nan 8.370 nan 0.000 0.455 31 N N 0.961 119.874 118.700 0.354 0.000 2.453 31 N HA 0.147 4.888 4.740 0.001 0.000 0.253 31 N C 0.145 175.827 175.510 0.288 0.000 1.252 31 N CA 0.602 53.818 53.050 0.276 0.000 0.917 31 N CB 0.919 39.540 38.487 0.223 0.000 1.117 31 N HN 0.439 nan 8.380 nan 0.000 0.442 32 H N -3.949 115.066 119.070 -0.093 0.000 2.883 32 H HA 0.304 4.861 4.556 0.001 0.000 0.266 32 H C -1.826 173.286 175.328 -0.361 0.000 1.446 32 H CA -1.045 54.779 56.048 -0.372 0.000 1.179 32 H CB 0.026 29.270 29.762 -0.863 0.000 1.806 32 H HN 0.137 nan 8.280 nan 0.000 0.467 33 V N 1.115 120.699 119.914 -0.550 0.000 2.481 33 V HA 0.635 4.756 4.120 0.001 0.000 0.286 33 V C -0.088 175.646 176.094 -0.601 0.000 1.042 33 V CA 0.140 62.131 62.300 -0.515 0.000 0.928 33 V CB 1.257 32.795 31.823 -0.475 0.000 0.986 33 V HN 0.791 nan 8.190 nan 0.000 0.462 34 S N 2.916 118.361 115.700 -0.426 0.000 2.626 34 S HA 0.794 5.264 4.470 0.001 0.000 0.275 34 S C -0.947 173.580 174.600 -0.122 0.000 1.175 34 S CA 0.204 58.238 58.200 -0.276 0.000 0.982 34 S CB 1.234 64.280 63.200 -0.257 0.000 1.093 34 S HN 1.364 nan 8.310 nan 0.000 0.472 35 A N 3.826 126.607 122.820 -0.066 0.000 2.574 35 A HA 0.835 5.156 4.320 0.001 0.000 0.297 35 A C -1.200 176.394 177.584 0.016 0.000 1.062 35 A CA -0.727 51.293 52.037 -0.028 0.000 0.686 35 A CB 1.258 20.223 19.000 -0.058 0.000 1.285 35 A HN 1.432 nan 8.150 nan 0.000 0.403 36 I N 0.561 121.166 120.570 0.059 0.000 2.466 36 I HA 0.743 4.914 4.170 0.001 0.000 0.289 36 I C -0.190 175.991 176.117 0.106 0.000 1.026 36 I CA -0.143 61.234 61.300 0.128 0.000 1.078 36 I CB 1.828 39.933 38.000 0.176 0.000 1.249 36 I HN 0.802 nan 8.210 nan 0.000 0.429 37 N N 4.049 122.816 118.700 0.112 0.000 2.806 37 N HA -0.132 4.608 4.740 0.001 0.000 0.248 37 N C -1.176 174.433 175.510 0.165 0.000 1.081 37 N CA 1.079 54.094 53.050 -0.058 0.000 0.680 37 N CB -0.908 37.324 38.487 -0.425 0.000 0.941 37 N HN 0.726 nan 8.380 nan 0.000 0.554 38 V N -2.328 117.696 119.914 0.184 0.000 2.994 38 V HA 0.781 4.902 4.120 0.001 0.000 0.318 38 V C 0.395 176.594 176.094 0.176 0.000 1.085 38 V CA -0.849 61.571 62.300 0.200 0.000 0.998 38 V CB 2.217 34.125 31.823 0.141 0.000 1.063 38 V HN 0.288 nan 8.190 nan 0.000 0.447 39 K N 1.525 121.971 120.400 0.076 0.000 2.422 39 K HA 0.537 4.858 4.320 0.001 0.000 0.251 39 K C -0.087 176.432 176.600 -0.135 0.000 0.933 39 K CA -0.274 55.927 56.287 -0.143 0.000 0.798 39 K CB 2.260 34.376 32.500 -0.641 0.000 1.238 39 K HN 1.125 nan 8.250 nan 0.000 0.428 40 S N 3.446 118.929 115.700 -0.362 0.000 2.558 40 S HA 0.043 4.513 4.470 0.001 0.000 0.288 40 S C 1.273 175.654 174.600 -0.365 0.000 1.318 40 S CA -0.316 57.442 58.200 -0.736 0.000 1.056 40 S CB 0.010 62.848 63.200 -0.603 0.000 0.853 40 S HN 0.644 nan 8.310 nan 0.000 0.505 41 I N -2.557 117.822 120.570 -0.318 0.000 4.181 41 I HA 0.531 4.701 4.170 0.001 0.000 0.331 41 I C 0.237 176.275 176.117 -0.133 0.000 1.312 41 I CA -0.239 60.960 61.300 -0.168 0.000 1.146 41 I CB 0.182 38.120 38.000 -0.104 0.000 1.074 41 I HN 0.590 nan 8.210 nan 0.000 0.402 42 D N -0.210 120.091 120.400 -0.165 0.000 2.779 42 D HA 0.405 5.045 4.640 0.001 0.000 0.331 42 D C -1.522 174.705 176.300 -0.121 0.000 1.331 42 D CA -0.401 53.537 54.000 -0.103 0.000 0.866 42 D CB 1.475 42.240 40.800 -0.057 0.000 1.409 42 D HN 0.181 nan 8.370 nan 0.000 0.486 43 Q N -0.031 119.734 119.800 -0.059 0.000 2.435 43 Q HA 0.414 4.754 4.340 0.001 0.000 0.282 43 Q C -1.403 174.626 176.000 0.048 0.000 1.020 43 Q CA -0.656 55.116 55.803 -0.051 0.000 0.820 43 Q CB 1.586 30.291 28.738 -0.054 0.000 1.436 43 Q HN 0.430 nan 8.270 nan 0.000 0.395 44 F N 1.697 121.538 119.950 -0.182 0.000 2.539 44 F HA 0.427 4.954 4.527 0.001 0.000 0.277 44 F C -0.710 174.963 175.800 -0.212 0.000 0.925 44 F CA 0.461 58.364 58.000 -0.163 0.000 1.193 44 F CB 0.617 39.517 39.000 -0.166 0.000 1.128 44 F HN 0.431 nan 8.300 nan 0.000 0.740 45 L N 0.491 121.412 121.223 -0.504 0.000 2.313 45 L HA 0.207 4.547 4.340 0.001 0.000 0.268 45 L C 1.083 177.572 176.870 -0.636 0.000 1.010 45 L CA -0.899 53.462 54.840 -0.798 0.000 0.814 45 L CB 0.353 41.595 42.059 -1.363 0.000 1.304 45 L HN 0.462 nan 8.230 nan 0.000 0.441 46 Y N 0.120 120.130 120.300 -0.484 0.000 2.465 46 Y HA -0.182 4.368 4.550 0.001 0.000 0.289 46 Y C 1.275 177.104 175.900 -0.119 0.000 1.150 46 Y CA 0.864 58.831 58.100 -0.221 0.000 1.293 46 Y CB -1.069 37.346 38.460 -0.075 0.000 0.977 46 Y HN 0.402 nan 8.280 nan 0.000 0.556 47 F N 0.448 120.209 119.950 -0.314 0.000 2.653 47 F HA 0.410 4.937 4.527 0.001 0.000 0.304 47 F C -0.421 175.437 175.800 0.097 0.000 1.092 47 F CA -1.403 56.537 58.000 -0.100 0.000 1.279 47 F CB -0.512 38.345 39.000 -0.238 0.000 1.044 47 F HN 0.137 nan 8.300 nan 0.000 0.564 48 D N 0.344 120.691 120.400 -0.088 0.000 2.585 48 D HA 0.713 5.353 4.640 0.001 0.000 0.254 48 D C -1.114 175.204 176.300 0.029 0.000 1.067 48 D CA -0.692 53.320 54.000 0.020 0.000 1.090 48 D CB 1.850 42.570 40.800 -0.133 0.000 1.408 48 D HN 0.100 nan 8.370 nan 0.000 0.554 49 L N -0.117 121.094 121.223 -0.020 0.000 2.482 49 L HA 0.417 4.757 4.340 0.001 0.000 0.263 49 L C -1.181 175.526 176.870 -0.271 0.000 0.957 49 L CA -1.151 53.621 54.840 -0.113 0.000 0.836 49 L CB 2.019 44.085 42.059 0.012 0.000 1.324 49 L HN 0.409 nan 8.230 nan 0.000 0.406 50 I N 2.211 122.565 120.570 -0.361 0.000 2.359 50 I HA 0.386 4.557 4.170 0.001 0.000 0.294 50 I C -0.546 175.308 176.117 -0.440 0.000 0.987 50 I CA -0.500 60.580 61.300 -0.367 0.000 1.225 50 I CB 1.091 38.931 38.000 -0.267 0.000 1.366 50 I HN 0.410 nan 8.210 nan 0.000 0.466 51 Y N 2.747 122.944 120.300 -0.172 0.000 2.446 51 Y HA 0.324 4.874 4.550 0.001 0.000 0.338 51 Y C 0.576 176.434 175.900 -0.071 0.000 1.055 51 Y CA -0.653 57.382 58.100 -0.110 0.000 1.101 51 Y CB 1.857 40.246 38.460 -0.120 0.000 1.221 51 Y HN 0.448 nan 8.280 nan 0.000 0.460 52 S N 4.004 119.775 115.700 0.119 0.000 2.592 52 S HA 0.534 5.004 4.470 0.001 0.000 0.305 52 S C -0.527 174.139 174.600 0.110 0.000 1.118 52 S CA -0.454 57.799 58.200 0.088 0.000 1.075 52 S CB -0.718 62.516 63.200 0.057 0.000 1.107 52 S HN 0.404 nan 8.310 nan 0.000 0.503 53 I N 2.513 123.155 120.570 0.121 0.000 2.436 53 I HA 0.398 4.568 4.170 0.001 0.000 0.289 53 I C -0.112 176.122 176.117 0.196 0.000 1.010 53 I CA -0.680 60.696 61.300 0.127 0.000 1.098 53 I CB 2.020 40.066 38.000 0.077 0.000 1.266 53 I HN 0.369 nan 8.210 nan 0.000 0.434 54 K N 5.299 125.756 120.400 0.094 0.000 2.213 54 K HA 0.160 4.480 4.320 0.001 0.000 0.270 54 K C -0.330 176.143 176.600 -0.212 0.000 1.002 54 K CA -0.573 55.698 56.287 -0.028 0.000 0.868 54 K CB 1.061 33.540 32.500 -0.035 0.000 1.093 54 K HN 0.484 nan 8.250 nan 0.000 0.454 55 D N 4.029 124.048 120.400 -0.635 0.000 2.398 55 D HA -0.025 4.615 4.640 0.001 0.000 0.250 55 D C 0.091 176.164 176.300 -0.379 0.000 1.287 55 D CA 0.073 53.532 54.000 -0.901 0.000 0.992 55 D CB 0.588 40.620 40.800 -1.279 0.000 1.071 55 D HN 0.632 nan 8.370 nan 0.000 0.514 56 T N 1.124 115.542 114.554 -0.228 0.000 3.400 56 T HA 0.017 4.367 4.350 0.001 0.000 0.254 56 T C 1.078 175.718 174.700 -0.101 0.000 1.153 56 T CA 0.482 62.506 62.100 -0.127 0.000 1.012 56 T CB 0.317 69.139 68.868 -0.076 0.000 0.994 56 T HN 0.386 nan 8.240 nan 0.000 0.555 57 K N -0.040 120.285 120.400 -0.124 0.000 2.642 57 K HA 0.337 4.657 4.320 0.001 0.000 0.214 57 K C 1.053 177.609 176.600 -0.073 0.000 1.451 57 K CA -0.487 55.756 56.287 -0.073 0.000 0.917 57 K CB 0.179 32.652 32.500 -0.045 0.000 1.779 57 K HN 0.032 nan 8.250 nan 0.000 0.447 58 L N 1.423 122.592 121.223 -0.091 0.000 2.607 58 L HA 0.191 4.531 4.340 0.001 0.000 0.228 58 L C 0.703 177.510 176.870 -0.104 0.000 1.123 58 L CA 0.973 55.770 54.840 -0.073 0.000 0.890 58 L CB -0.627 41.407 42.059 -0.042 0.000 1.103 58 L HN 0.711 nan 8.230 nan 0.000 0.468 59 G N 1.138 109.840 108.800 -0.163 0.000 2.321 59 G HA2 -0.394 3.567 3.960 0.001 0.000 0.287 59 G HA3 -0.394 3.567 3.960 0.001 0.000 0.287 59 G C 0.945 175.753 174.900 -0.154 0.000 1.018 59 G CA 0.982 45.980 45.100 -0.171 0.000 0.855 59 G HN 0.479 nan 8.290 nan 0.000 0.507 60 N N -1.088 117.508 118.700 -0.173 0.000 2.331 60 N HA 0.150 4.890 4.740 0.001 0.000 0.180 60 N C 0.634 176.193 175.510 0.081 0.000 1.019 60 N CA 1.437 54.461 53.050 -0.043 0.000 0.881 60 N CB 0.016 38.528 38.487 0.042 0.000 0.972 60 N HN 0.842 nan 8.380 nan 0.000 0.435 61 Y N -2.436 117.890 120.300 0.043 0.000 2.524 61 Y HA 0.522 5.072 4.550 0.001 0.000 0.347 61 Y C -0.538 175.369 175.900 0.011 0.000 1.005 61 Y CA -1.246 56.879 58.100 0.043 0.000 1.025 61 Y CB 1.311 39.805 38.460 0.057 0.000 1.275 61 Y HN -0.245 nan 8.280 nan 0.000 0.460 62 D N 0.214 120.731 120.400 0.194 0.000 2.469 62 D HA 0.111 4.752 4.640 0.001 0.000 0.240 62 D C -0.503 175.888 176.300 0.152 0.000 1.087 62 D CA 0.533 54.602 54.000 0.114 0.000 0.876 62 D CB 0.648 41.481 40.800 0.055 0.000 1.160 62 D HN 0.571 nan 8.370 nan 0.000 0.497 63 N N 0.257 119.067 118.700 0.183 0.000 2.262 63 N HA 0.429 5.169 4.740 0.001 0.000 0.295 63 N C -1.144 174.421 175.510 0.092 0.000 1.161 63 N CA -0.394 52.744 53.050 0.147 0.000 0.767 63 N CB 3.488 42.088 38.487 0.189 0.000 1.499 63 N HN -0.272 nan 8.380 nan 0.000 0.476 64 V N 1.097 120.982 119.914 -0.048 0.000 2.577 64 V HA 0.402 4.523 4.120 0.001 0.000 0.303 64 V C -0.039 175.817 176.094 -0.396 0.000 1.042 64 V CA -0.812 61.340 62.300 -0.246 0.000 0.872 64 V CB 2.350 34.017 31.823 -0.262 0.000 0.998 64 V HN 0.560 nan 8.190 nan 0.000 0.423 65 R N 3.737 123.844 120.500 -0.656 0.000 2.204 65 R HA 0.598 4.938 4.340 0.001 0.000 0.341 65 R C -1.350 174.645 176.300 -0.508 0.000 1.035 65 R CA -0.307 55.350 56.100 -0.738 0.000 0.887 65 R CB 1.276 30.895 30.300 -1.136 0.000 1.114 65 R HN 0.556 nan 8.270 nan 0.000 0.473 66 V N 4.843 124.548 119.914 -0.348 0.000 2.385 66 V HA 0.177 4.298 4.120 0.001 0.000 0.269 66 V C 0.259 176.066 176.094 -0.478 0.000 1.043 66 V CA -0.297 61.760 62.300 -0.406 0.000 0.906 66 V CB 1.165 32.819 31.823 -0.283 0.000 0.995 66 V HN 0.749 nan 8.190 nan 0.000 0.467 67 E N 3.942 123.833 120.200 -0.515 0.000 2.179 67 E HA 0.569 4.919 4.350 0.001 0.000 0.275 67 E C -1.428 175.020 176.600 -0.254 0.000 0.945 67 E CA -0.518 55.713 56.400 -0.282 0.000 0.792 67 E CB 1.217 30.769 29.700 -0.246 0.000 1.125 67 E HN 0.469 nan 8.360 nan 0.000 0.397 68 F N 2.052 122.127 119.950 0.208 0.000 2.572 68 F HA 0.328 4.856 4.527 0.001 0.000 0.342 68 F C 1.587 177.467 175.800 0.133 0.000 1.064 68 F CA -0.728 57.383 58.000 0.186 0.000 1.008 68 F CB 0.901 40.008 39.000 0.178 0.000 1.303 68 F HN 0.446 nan 8.300 nan 0.000 0.492 69 K N -0.198 120.402 120.400 0.333 0.000 2.097 69 K HA -0.097 4.224 4.320 0.001 0.000 0.205 69 K C -0.321 176.326 176.600 0.077 0.000 1.050 69 K CA 1.341 57.705 56.287 0.128 0.000 0.938 69 K CB -0.046 32.521 32.500 0.112 0.000 0.718 69 K HN 0.811 nan 8.250 nan 0.000 0.442 70 N N -2.332 116.473 118.700 0.176 0.000 3.106 70 N HA 0.020 4.761 4.740 0.001 0.000 0.253 70 N C -0.254 175.417 175.510 0.268 0.000 1.506 70 N CA -0.819 52.348 53.050 0.195 0.000 0.876 70 N CB 0.781 39.345 38.487 0.128 0.000 1.452 70 N HN -0.264 nan 8.380 nan 0.000 0.542 71 K N -0.578 120.029 120.400 0.345 0.000 2.097 71 K HA -0.135 4.185 4.320 0.001 0.000 0.206 71 K C 0.349 177.009 176.600 0.101 0.000 1.049 71 K CA 1.677 58.151 56.287 0.311 0.000 0.933 71 K CB -0.267 32.423 32.500 0.318 0.000 0.717 71 K HN 0.493 nan 8.250 nan 0.000 0.442 72 D N 1.020 121.449 120.400 0.048 0.000 2.156 72 D HA -0.249 4.392 4.640 0.001 0.000 0.190 72 D C 2.024 178.242 176.300 -0.137 0.000 0.998 72 D CA 1.694 55.669 54.000 -0.041 0.000 0.842 72 D CB -0.403 40.375 40.800 -0.037 0.000 0.974 72 D HN 0.219 nan 8.370 nan 0.000 0.447 73 L N 0.973 122.093 121.223 -0.172 0.000 1.997 73 L HA -0.258 4.082 4.340 0.001 0.000 0.216 73 L C 2.758 179.253 176.870 -0.625 0.000 1.074 73 L CA 1.569 56.165 54.840 -0.407 0.000 0.763 73 L CB -0.565 41.237 42.059 -0.428 0.000 0.890 73 L HN 0.006 nan 8.230 nan 0.000 0.434 74 A N -0.190 122.353 122.820 -0.462 0.000 1.917 74 A HA -0.269 4.051 4.320 0.001 0.000 0.219 74 A C 1.912 179.432 177.584 -0.106 0.000 1.182 74 A CA 2.293 54.209 52.037 -0.201 0.000 0.633 74 A CB -0.643 18.435 19.000 0.130 0.000 0.819 74 A HN 0.418 nan 8.150 nan 0.000 0.448 75 D N -0.796 119.542 120.400 -0.103 0.000 2.144 75 D HA -0.110 4.531 4.640 0.001 0.000 0.200 75 D C 1.857 178.062 176.300 -0.159 0.000 0.978 75 D CA 1.423 55.367 54.000 -0.092 0.000 0.833 75 D CB -0.245 40.512 40.800 -0.071 0.000 0.961 75 D HN 0.579 nan 8.370 nan 0.000 0.470 76 K N -0.613 119.616 120.400 -0.286 0.000 2.147 76 K HA -0.148 4.173 4.320 0.001 0.000 0.205 76 K C 0.852 177.118 176.600 -0.556 0.000 1.049 76 K CA 1.081 57.084 56.287 -0.473 0.000 0.936 76 K CB 0.031 32.113 32.500 -0.697 0.000 0.722 76 K HN 0.199 nan 8.250 nan 0.000 0.446 77 Y N -0.169 120.065 120.300 -0.109 0.000 2.481 77 Y HA 0.231 4.782 4.550 0.001 0.000 0.247 77 Y C -0.005 175.889 175.900 -0.011 0.000 1.151 77 Y CA -0.630 57.455 58.100 -0.026 0.000 1.238 77 Y CB 0.420 38.903 38.460 0.038 0.000 1.179 77 Y HN -0.188 nan 8.280 nan 0.000 0.524 78 K N 2.023 122.453 120.400 0.050 0.000 2.451 78 K HA -0.005 4.315 4.320 0.001 0.000 0.280 78 K C -0.210 176.372 176.600 -0.030 0.000 1.020 78 K CA 0.422 56.707 56.287 -0.004 0.000 1.008 78 K CB -0.196 32.286 32.500 -0.031 0.000 0.917 78 K HN 0.210 nan 8.250 nan 0.000 0.478 79 D N 2.840 123.195 120.400 -0.075 0.000 2.737 79 D HA -0.209 4.432 4.640 0.001 0.000 0.238 79 D C -0.881 175.366 176.300 -0.088 0.000 1.157 79 D CA 0.996 54.931 54.000 -0.109 0.000 0.694 79 D CB -0.575 40.180 40.800 -0.074 0.000 1.021 79 D HN 0.526 nan 8.370 nan 0.000 0.420 80 K N 0.438 120.787 120.400 -0.085 0.000 2.535 80 K HA 0.243 4.563 4.320 0.001 0.000 0.251 80 K C -0.865 175.712 176.600 -0.039 0.000 0.942 80 K CA -0.704 55.585 56.287 0.004 0.000 0.798 80 K CB 1.551 34.131 32.500 0.134 0.000 1.267 80 K HN -0.101 nan 8.250 nan 0.000 0.434 81 Y N 2.228 122.599 120.300 0.119 0.000 2.537 81 Y HA 0.127 4.677 4.550 0.001 0.000 0.339 81 Y C 0.627 176.612 175.900 0.140 0.000 1.066 81 Y CA -0.062 58.096 58.100 0.096 0.000 1.357 81 Y CB 0.534 39.005 38.460 0.019 0.000 1.175 81 Y HN 0.212 nan 8.280 nan 0.000 0.525 82 V N -0.209 119.838 119.914 0.222 0.000 3.158 82 V HA 0.677 4.797 4.120 0.001 0.000 0.311 82 V C -0.909 175.250 176.094 0.109 0.000 1.181 82 V CA -1.150 61.247 62.300 0.161 0.000 1.054 82 V CB 2.503 34.359 31.823 0.055 0.000 1.085 82 V HN 0.408 nan 8.190 nan 0.000 0.446 83 D N 0.415 120.854 120.400 0.065 0.000 2.252 83 D HA 0.765 5.405 4.640 0.001 0.000 0.245 83 D C -0.838 175.420 176.300 -0.071 0.000 1.009 83 D CA -0.126 53.900 54.000 0.044 0.000 0.870 83 D CB 2.237 43.081 40.800 0.074 0.000 1.251 83 D HN 0.557 nan 8.370 nan 0.000 0.460 84 V N 1.715 121.573 119.914 -0.093 0.000 2.823 84 V HA 0.632 4.753 4.120 0.001 0.000 0.312 84 V C -1.141 174.944 176.094 -0.014 0.000 1.072 84 V CA -0.819 61.385 62.300 -0.160 0.000 0.937 84 V CB 2.244 33.849 31.823 -0.363 0.000 1.013 84 V HN 0.494 nan 8.190 nan 0.000 0.430 85 F N 2.303 122.156 119.950 -0.161 0.000 2.767 85 F HA 0.736 5.263 4.527 0.001 0.000 0.341 85 F C -0.157 175.555 175.800 -0.147 0.000 1.192 85 F CA 0.212 58.148 58.000 -0.107 0.000 1.127 85 F CB 1.554 40.525 39.000 -0.048 0.000 1.388 85 F HN 0.807 nan 8.300 nan 0.000 0.574 86 G N 2.591 111.222 108.800 -0.282 0.000 2.466 86 G HA2 0.648 4.608 3.960 0.001 0.000 0.291 86 G HA3 0.648 4.608 3.960 0.001 0.000 0.291 86 G C -2.023 172.703 174.900 -0.291 0.000 1.460 86 G CA -0.280 44.720 45.100 -0.167 0.000 0.791 86 G HN 1.010 nan 8.290 nan 0.000 0.505 87 A N 0.891 123.626 122.820 -0.143 0.000 2.320 87 A HA 0.628 4.948 4.320 0.001 0.000 0.287 87 A C 0.464 178.018 177.584 -0.049 0.000 1.181 87 A CA -0.531 51.445 52.037 -0.102 0.000 0.831 87 A CB 0.001 19.004 19.000 0.005 0.000 1.102 87 A HN 0.986 nan 8.150 nan 0.000 0.513 88 N N 1.356 119.966 118.700 -0.151 0.000 2.443 88 N HA 0.642 5.383 4.740 0.001 0.000 0.293 88 N C -0.918 174.485 175.510 -0.179 0.000 1.159 88 N CA -0.303 52.592 53.050 -0.259 0.000 0.904 88 N CB 1.389 39.540 38.487 -0.561 0.000 1.214 88 N HN 0.633 nan 8.380 nan 0.000 0.513 89 Y N -2.768 117.299 120.300 -0.388 0.000 2.634 89 Y HA 0.586 5.136 4.550 0.001 0.000 0.340 89 Y C -0.575 175.036 175.900 -0.482 0.000 1.058 89 Y CA -0.990 56.943 58.100 -0.279 0.000 1.081 89 Y CB 0.959 39.405 38.460 -0.022 0.000 1.295 89 Y HN 0.456 nan 8.280 nan 0.000 0.487 90 Y N -1.941 118.375 120.300 0.028 0.000 2.912 90 Y HA 0.119 4.670 4.550 0.001 0.000 0.250 90 Y C 1.680 177.590 175.900 0.017 0.000 1.073 90 Y CA -0.293 57.730 58.100 -0.130 0.000 1.275 90 Y CB -0.685 37.580 38.460 -0.325 0.000 1.470 90 Y HN 0.592 nan 8.280 nan 0.000 0.447 91 Y N 1.477 122.010 120.300 0.389 0.000 2.172 91 Y HA -0.292 4.259 4.550 0.001 0.000 0.280 91 Y C 1.201 177.235 175.900 0.224 0.000 1.209 91 Y CA 1.825 60.075 58.100 0.251 0.000 1.171 91 Y CB -0.803 37.774 38.460 0.196 0.000 0.965 91 Y HN 0.268 nan 8.280 nan 0.000 0.520 92 Q N -1.575 118.484 119.800 0.432 0.000 2.165 92 Q HA 0.231 4.572 4.340 0.001 0.000 0.245 92 Q C -0.587 175.673 176.000 0.434 0.000 0.841 92 Q CA -0.185 55.821 55.803 0.339 0.000 1.078 92 Q CB 0.940 29.810 28.738 0.220 0.000 1.169 92 Q HN 0.323 nan 8.270 nan 0.000 0.475 93 c N 0.954 119.781 118.600 0.378 0.000 2.319 93 c HA 0.754 5.325 4.570 0.001 0.000 0.335 93 c C -1.199 173.055 174.090 0.272 0.000 1.274 93 c CA -0.325 56.151 56.329 0.244 0.000 1.806 93 c CB -0.178 42.280 42.510 -0.086 0.000 2.329 93 c HN 0.569 nan 8.230 nan 0.000 0.524 94 Y N 5.908 126.284 120.300 0.125 0.000 2.521 94 Y HA 0.701 5.251 4.550 0.001 0.000 0.328 94 Y C -1.206 174.713 175.900 0.032 0.000 1.151 94 Y CA -1.313 56.797 58.100 0.017 0.000 1.054 94 Y CB 1.251 39.720 38.460 0.015 0.000 1.338 94 Y HN 0.892 nan 8.280 nan 0.000 0.453 95 F N 1.107 120.098 119.950 -1.599 0.000 2.770 95 F HA 0.615 5.143 4.527 0.001 0.000 0.313 95 F C 0.518 175.196 175.800 -1.870 0.000 1.154 95 F CA -0.322 56.457 58.000 -2.034 0.000 0.923 95 F CB 0.765 39.030 39.000 -1.225 0.000 1.301 95 F HN 0.479 nan 8.300 nan 0.000 0.449 96 S N 0.635 115.137 115.700 -1.997 0.000 1.988 96 S HA -0.465 4.005 4.470 0.001 0.000 0.231 96 S C 1.382 175.784 174.600 -0.331 0.000 0.994 96 S CA 4.008 61.794 58.200 -0.691 0.000 1.876 96 S CB -1.135 61.897 63.200 -0.279 0.000 2.008 96 S HN 1.705 nan 8.310 nan 0.000 0.530 97 K N -1.685 118.476 120.400 -0.398 0.000 3.695 97 K HA -0.249 4.072 4.320 0.001 0.000 0.416 97 K C -0.112 176.444 176.600 -0.073 0.000 0.459 97 K CA 2.777 59.003 56.287 -0.102 0.000 1.825 97 K CB -2.236 30.346 32.500 0.135 0.000 0.891 97 K HN 1.972 nan 8.250 nan 0.000 0.469 98 K N 0.292 120.660 120.400 -0.053 0.000 2.848 98 K HA 0.551 4.872 4.320 0.001 0.000 0.308 98 K C -0.033 176.569 176.600 0.003 0.000 1.197 98 K CA 0.738 57.009 56.287 -0.027 0.000 1.000 98 K CB -0.985 31.506 32.500 -0.015 0.000 1.360 98 K HN 1.072 nan 8.250 nan 0.000 0.413 99 T N 1.388 115.943 114.554 0.002 0.000 2.611 99 T HA 0.407 4.757 4.350 0.001 0.000 0.232 99 T C 0.759 175.470 174.700 0.018 0.000 1.110 99 T CA 1.253 63.361 62.100 0.014 0.000 1.902 99 T CB -1.613 67.258 68.868 0.006 0.000 1.097 99 T HN 1.830 nan 8.240 nan 0.000 0.498 100 N N 0.853 119.571 118.700 0.030 0.000 2.434 100 N HA 0.621 5.361 4.740 0.001 0.000 0.266 100 N C 0.594 176.118 175.510 0.024 0.000 1.223 100 N CA -0.045 53.023 53.050 0.030 0.000 0.972 100 N CB 0.379 38.892 38.487 0.043 0.000 1.207 100 N HN 0.736 nan 8.380 nan 0.000 0.525 101 D N -1.334 119.078 120.400 0.020 0.000 3.072 101 D HA 0.577 5.217 4.640 0.001 0.000 0.250 101 D C 0.837 177.147 176.300 0.016 0.000 1.304 101 D CA 0.817 54.826 54.000 0.015 0.000 0.861 101 D CB -1.045 39.762 40.800 0.011 0.000 1.062 101 D HN 1.428 nan 8.370 nan 0.000 0.481 102 I N -2.066 118.516 120.570 0.020 0.000 3.176 102 I HA 0.480 4.650 4.170 0.001 0.000 0.264 102 I C 1.037 177.167 176.117 0.021 0.000 1.010 102 I CA 0.478 61.789 61.300 0.019 0.000 1.576 102 I CB -0.719 37.295 38.000 0.024 0.000 2.061 102 I HN 0.701 nan 8.210 nan 0.000 0.334 103 N N 1.983 120.705 118.700 0.037 0.000 2.488 103 N HA 0.705 5.446 4.740 0.001 0.000 0.274 103 N C 0.433 175.978 175.510 0.059 0.000 1.111 103 N CA 0.364 53.444 53.050 0.051 0.000 0.974 103 N CB 0.720 39.267 38.487 0.099 0.000 1.089 103 N HN 2.193 nan 8.380 nan 0.000 0.465 104 S N 0.537 116.265 115.700 0.046 0.000 3.829 104 S HA 0.516 4.986 4.470 0.001 0.000 0.250 104 S C 0.581 175.247 174.600 0.110 0.000 1.263 104 S CA 0.335 58.564 58.200 0.049 0.000 0.955 104 S CB -1.442 61.767 63.200 0.015 0.000 1.611 104 S HN 1.347 nan 8.310 nan 0.000 0.483 105 H N -0.091 119.039 119.070 0.100 0.000 2.676 105 H HA 0.952 5.509 4.556 0.001 0.000 0.352 105 H C -0.184 175.167 175.328 0.039 0.000 1.193 105 H CA -0.581 55.526 56.048 0.099 0.000 1.243 105 H CB 1.092 30.906 29.762 0.086 0.000 1.751 105 H HN 0.620 nan 8.280 nan 0.000 0.567 106 Q N -0.377 119.433 119.800 0.015 0.000 2.854 106 Q HA 0.463 4.804 4.340 0.001 0.000 0.328 106 Q C -1.472 174.515 176.000 -0.022 0.000 0.808 106 Q CA 0.344 56.148 55.803 0.001 0.000 0.817 106 Q CB 1.166 29.911 28.738 0.011 0.000 1.377 106 Q HN 1.314 nan 8.270 nan 0.000 0.497 107 T N 2.271 116.818 114.554 -0.011 0.000 1.803 107 T HA -0.021 4.329 4.350 0.001 0.000 0.628 107 T C -1.864 172.791 174.700 -0.074 0.000 0.925 107 T CA 0.281 62.367 62.100 -0.024 0.000 3.325 107 T CB -0.835 68.030 68.868 -0.005 0.000 1.965 107 T HN 0.507 nan 8.240 nan 0.000 0.470 108 D N 3.877 124.253 120.400 -0.041 0.000 2.303 108 D HA 0.582 5.222 4.640 0.001 0.000 0.236 108 D C 0.315 176.592 176.300 -0.037 0.000 1.068 108 D CA -0.118 53.855 54.000 -0.044 0.000 0.830 108 D CB 1.604 42.389 40.800 -0.026 0.000 1.109 108 D HN 0.831 nan 8.370 nan 0.000 0.496 109 K N 2.622 122.991 120.400 -0.051 0.000 6.984 109 K HA -0.214 4.107 4.320 0.001 0.000 0.664 109 K C -0.937 175.651 176.600 -0.019 0.000 2.558 109 K CA -0.160 56.105 56.287 -0.036 0.000 1.934 109 K CB -0.044 32.444 32.500 -0.020 0.000 2.338 109 K HN 0.691 nan 8.250 nan 0.000 0.216 110 R N 1.706 122.198 120.500 -0.013 0.000 1.849 110 R HA -0.234 4.106 4.340 0.001 0.000 0.348 110 R C -0.817 175.532 176.300 0.081 0.000 1.233 110 R CA 1.642 57.761 56.100 0.033 0.000 1.195 110 R CB -0.739 29.592 30.300 0.051 0.000 3.360 110 R HN 0.523 nan 8.270 nan 0.000 0.489 111 K N 1.198 121.635 120.400 0.063 0.000 2.208 111 K HA 0.641 4.961 4.320 0.001 0.000 0.247 111 K C -0.028 176.663 176.600 0.153 0.000 0.953 111 K CA -0.728 55.629 56.287 0.116 0.000 0.837 111 K CB 2.374 34.806 32.500 -0.114 0.000 1.131 111 K HN 0.376 nan 8.250 nan 0.000 0.431 112 T N 0.268 114.843 114.554 0.035 0.000 2.889 112 T HA 0.449 4.800 4.350 0.001 0.000 0.315 112 T C -1.460 172.949 174.700 -0.485 0.000 1.291 112 T CA -0.455 61.431 62.100 -0.357 0.000 1.028 112 T CB 0.772 69.247 68.868 -0.655 0.000 1.235 112 T HN 0.696 nan 8.240 nan 0.000 0.491 113 c N 4.116 122.234 118.600 -0.804 0.000 2.667 113 c HA 0.974 5.544 4.570 0.001 0.000 0.323 113 c C -0.421 173.130 174.090 -0.898 0.000 1.214 113 c CA -0.730 55.046 56.329 -0.921 0.000 1.721 113 c CB 1.006 42.816 42.510 -1.167 0.000 2.275 113 c HN 1.039 nan 8.230 nan 0.000 0.491 114 M N 0.605 119.827 119.600 -0.629 0.000 2.732 114 M HA 0.610 5.091 4.480 0.001 0.000 0.272 114 M C -2.300 173.773 176.300 -0.379 0.000 1.203 114 M CA -0.661 54.451 55.300 -0.314 0.000 0.841 114 M CB 1.547 33.973 32.600 -0.290 0.000 1.685 114 M HN 0.555 nan 8.290 nan 0.000 0.492 115 Y N 0.434 120.708 120.300 -0.042 0.000 2.429 115 Y HA 0.734 5.284 4.550 0.001 0.000 0.342 115 Y C 1.121 176.922 175.900 -0.164 0.000 1.004 115 Y CA 0.671 58.713 58.100 -0.098 0.000 1.075 115 Y CB 1.840 40.318 38.460 0.029 0.000 1.214 115 Y HN 1.136 nan 8.280 nan 0.000 0.455 116 G N 1.385 110.063 108.800 -0.202 0.000 2.582 116 G HA2 0.019 3.979 3.960 0.001 0.000 0.300 116 G HA3 0.019 3.979 3.960 0.001 0.000 0.300 116 G C 0.832 175.638 174.900 -0.156 0.000 1.300 116 G CA 0.424 45.423 45.100 -0.167 0.000 0.959 116 G HN 1.997 nan 8.290 nan 0.000 0.548 117 G N -3.302 105.461 108.800 -0.063 0.000 2.182 117 G HA2 0.180 4.140 3.960 0.001 0.000 0.248 117 G HA3 0.180 4.140 3.960 0.001 0.000 0.248 117 G C 0.050 174.886 174.900 -0.107 0.000 1.042 117 G CA 0.805 45.863 45.100 -0.070 0.000 0.775 117 G HN 1.880 nan 8.290 nan 0.000 0.501 118 V N 0.384 120.224 119.914 -0.123 0.000 2.540 118 V HA 0.877 4.997 4.120 0.001 0.000 0.302 118 V C 0.285 176.205 176.094 -0.290 0.000 1.035 118 V CA 0.036 62.182 62.300 -0.256 0.000 0.873 118 V CB 2.036 33.639 31.823 -0.366 0.000 0.992 118 V HN 0.568 nan 8.190 nan 0.000 0.428 119 T N 1.561 116.005 114.554 -0.182 0.000 2.896 119 T HA 0.493 4.843 4.350 0.001 0.000 0.297 119 T C -0.692 174.038 174.700 0.050 0.000 1.108 119 T CA -0.894 61.184 62.100 -0.037 0.000 1.004 119 T CB 2.019 70.889 68.868 0.002 0.000 1.159 119 T HN 0.615 nan 8.240 nan 0.000 0.499 120 E N 0.568 120.866 120.200 0.163 0.000 2.360 120 E HA 0.092 4.442 4.350 0.001 0.000 0.269 120 E C 0.604 177.304 176.600 0.166 0.000 1.022 120 E CA -0.016 56.507 56.400 0.205 0.000 0.887 120 E CB 1.018 30.839 29.700 0.201 0.000 0.990 120 E HN 0.788 nan 8.360 nan 0.000 0.426 121 H N 4.135 123.268 119.070 0.105 0.000 2.276 121 H HA -0.038 4.519 4.556 0.001 0.000 0.307 121 H C 0.289 175.654 175.328 0.063 0.000 1.061 121 H CA 0.735 56.828 56.048 0.076 0.000 1.336 121 H CB 0.305 30.125 29.762 0.098 0.000 1.396 121 H HN 0.463 nan 8.280 nan 0.000 0.503 122 N N 1.237 120.141 118.700 0.340 0.000 2.256 122 N HA -0.063 4.678 4.740 0.001 0.000 0.277 122 N C 0.707 176.273 175.510 0.094 0.000 1.362 122 N CA 1.189 54.371 53.050 0.220 0.000 0.861 122 N CB 0.155 38.756 38.487 0.191 0.000 1.136 122 N HN 0.858 nan 8.380 nan 0.000 0.492 123 G N 1.653 110.479 108.800 0.043 0.000 2.160 123 G HA2 -0.333 3.627 3.960 0.001 0.000 0.251 123 G HA3 -0.333 3.627 3.960 0.001 0.000 0.251 123 G C 0.339 175.237 174.900 -0.003 0.000 1.008 123 G CA 0.479 45.590 45.100 0.018 0.000 0.724 123 G HN 0.727 nan 8.290 nan 0.000 0.514 124 N N -0.439 118.239 118.700 -0.036 0.000 2.387 124 N HA 0.207 4.948 4.740 0.001 0.000 0.259 124 N C 0.042 175.492 175.510 -0.100 0.000 1.369 124 N CA -0.103 52.920 53.050 -0.044 0.000 0.867 124 N CB 0.347 38.823 38.487 -0.019 0.000 1.341 124 N HN 0.355 nan 8.380 nan 0.000 0.495 125 Q N 0.375 120.104 119.800 -0.119 0.000 2.345 125 Q HA 0.512 4.852 4.340 0.001 0.000 0.268 125 Q C -0.862 175.086 176.000 -0.087 0.000 1.054 125 Q CA -0.536 55.177 55.803 -0.150 0.000 0.835 125 Q CB 2.807 31.408 28.738 -0.229 0.000 1.339 125 Q HN 0.211 nan 8.270 nan 0.000 0.447 126 L N 0.707 121.880 121.223 -0.084 0.000 2.388 126 L HA 0.458 4.798 4.340 0.001 0.000 0.264 126 L C -0.685 176.180 176.870 -0.007 0.000 0.998 126 L CA -0.928 53.890 54.840 -0.037 0.000 0.817 126 L CB 2.297 44.338 42.059 -0.031 0.000 1.338 126 L HN 0.538 nan 8.230 nan 0.000 0.414 127 D N 2.512 122.930 120.400 0.029 0.000 2.303 127 D HA 0.486 5.127 4.640 0.001 0.000 0.236 127 D C -1.310 175.044 176.300 0.090 0.000 1.068 127 D CA -0.078 53.962 54.000 0.068 0.000 0.830 127 D CB 0.627 41.458 40.800 0.051 0.000 1.109 127 D HN 0.430 nan 8.370 nan 0.000 0.496 128 K N 2.939 123.441 120.400 0.169 0.000 2.623 128 K HA -0.117 4.204 4.320 0.001 0.000 1.023 128 K C -1.087 175.666 176.600 0.255 0.000 1.051 128 K CA -0.368 56.029 56.287 0.183 0.000 1.015 128 K CB -1.064 31.491 32.500 0.091 0.000 3.339 128 K HN 0.337 nan 8.250 nan 0.000 0.132 129 Y N 1.189 121.493 120.300 0.007 0.000 2.546 129 Y HA 0.099 4.649 4.550 0.001 0.000 0.351 129 Y C 1.291 177.190 175.900 -0.001 0.000 1.266 129 Y CA 0.024 58.126 58.100 0.004 0.000 1.487 129 Y CB 0.345 38.812 38.460 0.011 0.000 1.365 129 Y HN 0.472 nan 8.280 nan 0.000 0.642 130 R N -0.405 120.183 120.500 0.147 0.000 2.787 130 R HA 0.616 4.956 4.340 0.001 0.000 0.271 130 R C -1.182 175.162 176.300 0.075 0.000 0.993 130 R CA -0.460 55.685 56.100 0.074 0.000 0.993 130 R CB 1.182 31.499 30.300 0.028 0.000 1.155 130 R HN 0.645 nan 8.270 nan 0.000 0.486 131 S N 2.614 118.337 115.700 0.038 0.000 2.498 131 S HA 0.491 4.961 4.470 0.001 0.000 0.317 131 S C -0.946 173.643 174.600 -0.019 0.000 1.090 131 S CA -0.537 57.673 58.200 0.016 0.000 1.089 131 S CB 0.824 64.026 63.200 0.005 0.000 0.997 131 S HN 0.377 nan 8.310 nan 0.000 0.470 132 I N 3.327 123.874 120.570 -0.037 0.000 2.339 132 I HA 0.273 4.443 4.170 0.001 0.000 0.290 132 I C 0.777 176.805 176.117 -0.147 0.000 0.994 132 I CA -0.238 61.018 61.300 -0.074 0.000 1.191 132 I CB 1.626 39.592 38.000 -0.057 0.000 1.343 132 I HN 0.576 nan 8.210 nan 0.000 0.458 133 T N 3.794 118.244 114.554 -0.174 0.000 2.856 133 T HA 0.669 5.019 4.350 0.001 0.000 0.292 133 T C -0.220 174.251 174.700 -0.383 0.000 0.980 133 T CA -0.708 61.233 62.100 -0.265 0.000 1.091 133 T CB 1.105 69.852 68.868 -0.201 0.000 0.936 133 T HN 0.207 nan 8.240 nan 0.000 0.503 134 V N 3.553 123.080 119.914 -0.646 0.000 2.384 134 V HA 0.510 4.631 4.120 0.001 0.000 0.287 134 V C 0.254 175.938 176.094 -0.684 0.000 1.020 134 V CA -0.974 60.849 62.300 -0.795 0.000 0.850 134 V CB 1.232 32.199 31.823 -1.427 0.000 0.987 134 V HN 0.856 nan 8.190 nan 0.000 0.436 135 R N 2.975 123.215 120.500 -0.434 0.000 2.287 135 R HA 0.514 4.855 4.340 0.001 0.000 0.316 135 R C -0.585 175.514 176.300 -0.335 0.000 1.050 135 R CA -0.270 55.612 56.100 -0.362 0.000 0.983 135 R CB 1.608 31.762 30.300 -0.244 0.000 1.140 135 R HN 0.700 nan 8.270 nan 0.000 0.528 136 V N 3.400 123.125 119.914 -0.315 0.000 2.546 136 V HA 0.527 4.648 4.120 0.001 0.000 0.284 136 V C -0.929 174.951 176.094 -0.357 0.000 1.050 136 V CA -0.222 61.943 62.300 -0.225 0.000 0.981 136 V CB 0.593 32.375 31.823 -0.069 0.000 0.990 136 V HN 0.446 nan 8.190 nan 0.000 0.474 137 F N 3.589 123.322 119.950 -0.362 0.000 2.469 137 F HA 0.657 5.184 4.527 0.001 0.000 0.332 137 F C 0.355 176.069 175.800 -0.144 0.000 1.103 137 F CA -0.589 57.252 58.000 -0.266 0.000 0.979 137 F CB 1.938 40.710 39.000 -0.381 0.000 1.137 137 F HN 0.551 nan 8.300 nan 0.000 0.463 138 E N 2.169 122.420 120.200 0.085 0.000 2.182 138 E HA 0.229 4.579 4.350 0.001 0.000 0.258 138 E C -0.994 175.683 176.600 0.128 0.000 0.879 138 E CA -0.446 56.018 56.400 0.108 0.000 0.754 138 E CB 0.907 30.669 29.700 0.104 0.000 1.162 138 E HN 0.530 nan 8.360 nan 0.000 0.419 139 D N 2.906 123.393 120.400 0.145 0.000 2.811 139 D HA -0.245 4.396 4.640 0.001 0.000 0.231 139 D C 0.860 177.238 176.300 0.130 0.000 1.157 139 D CA 1.705 55.781 54.000 0.126 0.000 0.716 139 D CB -0.920 39.940 40.800 0.099 0.000 1.077 139 D HN 0.968 nan 8.370 nan 0.000 0.428 140 G N -0.957 107.957 108.800 0.190 0.000 2.259 140 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 140 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 140 G C 0.124 175.196 174.900 0.288 0.000 1.001 140 G CA 0.228 45.462 45.100 0.224 0.000 0.627 140 G HN 0.415 nan 8.290 nan 0.000 0.501 141 K N 1.095 121.598 120.400 0.171 0.000 2.211 141 K HA 0.520 4.840 4.320 0.001 0.000 0.275 141 K C -0.095 176.417 176.600 -0.148 0.000 1.024 141 K CA -0.817 55.501 56.287 0.052 0.000 0.887 141 K CB 1.167 33.676 32.500 0.015 0.000 1.084 141 K HN 0.088 nan 8.250 nan 0.000 0.463 142 N N 4.109 122.579 118.700 -0.384 0.000 2.744 142 N HA -0.010 4.730 4.740 0.001 0.000 0.290 142 N C -0.597 174.692 175.510 -0.369 0.000 1.206 142 N CA 0.109 52.705 53.050 -0.756 0.000 1.119 142 N CB -0.069 37.955 38.487 -0.771 0.000 1.449 142 N HN 0.601 nan 8.380 nan 0.000 0.514 143 L N 2.532 123.601 121.223 -0.257 0.000 2.928 143 L HA 0.319 4.659 4.340 0.001 0.000 0.236 143 L C -0.397 176.411 176.870 -0.104 0.000 1.290 143 L CA -0.294 54.465 54.840 -0.136 0.000 1.099 143 L CB -0.338 41.681 42.059 -0.067 0.000 1.437 143 L HN 0.330 nan 8.230 nan 0.000 0.493 144 L N -1.530 119.607 121.223 -0.144 0.000 3.285 144 L HA 0.367 4.707 4.340 0.001 0.000 0.232 144 L C -1.682 175.129 176.870 -0.097 0.000 0.996 144 L CA 0.005 54.809 54.840 -0.060 0.000 1.046 144 L CB 1.571 43.648 42.059 0.030 0.000 1.549 144 L HN -0.082 nan 8.230 nan 0.000 0.427 145 S N 3.027 118.707 115.700 -0.033 0.000 2.543 145 S HA 0.926 5.396 4.470 0.001 0.000 0.271 145 S C -1.313 173.279 174.600 -0.014 0.000 1.148 145 S CA -0.268 57.856 58.200 -0.126 0.000 0.914 145 S CB 1.353 64.446 63.200 -0.179 0.000 1.096 145 S HN 0.918 nan 8.310 nan 0.000 0.471 146 F N -0.550 119.239 119.950 -0.268 0.000 2.664 146 F HA 0.802 5.330 4.527 0.001 0.000 0.317 146 F C -1.178 174.454 175.800 -0.281 0.000 1.108 146 F CA -1.063 56.730 58.000 -0.344 0.000 0.957 146 F CB 0.791 39.345 39.000 -0.744 0.000 1.365 146 F HN 0.238 nan 8.300 nan 0.000 0.475 147 D N 1.201 121.580 120.400 -0.034 0.000 2.192 147 D HA 0.566 5.206 4.640 0.001 0.000 0.246 147 D C -0.997 175.320 176.300 0.029 0.000 1.042 147 D CA -0.223 53.735 54.000 -0.070 0.000 0.847 147 D CB 2.674 43.456 40.800 -0.031 0.000 1.186 147 D HN 0.429 nan 8.370 nan 0.000 0.461 148 V N 2.326 122.233 119.914 -0.012 0.000 2.628 148 V HA 0.332 4.452 4.120 0.001 0.000 0.306 148 V C -0.270 175.858 176.094 0.057 0.000 1.045 148 V CA -0.551 61.783 62.300 0.057 0.000 0.905 148 V CB 1.998 33.837 31.823 0.026 0.000 0.997 148 V HN 0.418 nan 8.190 nan 0.000 0.436 149 Q N 1.396 121.264 119.800 0.114 0.000 2.387 149 Q HA 0.792 5.132 4.340 0.001 0.000 0.273 149 Q C -0.753 175.334 176.000 0.145 0.000 1.089 149 Q CA -0.427 55.483 55.803 0.177 0.000 0.824 149 Q CB 2.506 31.431 28.738 0.312 0.000 1.367 149 Q HN 0.757 nan 8.270 nan 0.000 0.443 150 T N 0.451 115.043 114.554 0.063 0.000 2.942 150 T HA 0.334 4.684 4.350 0.001 0.000 0.327 150 T C -1.488 173.024 174.700 -0.314 0.000 1.360 150 T CA -0.741 61.254 62.100 -0.175 0.000 1.055 150 T CB 0.611 69.402 68.868 -0.129 0.000 1.261 150 T HN 0.752 nan 8.240 nan 0.000 0.485 151 N N 2.255 120.634 118.700 -0.535 0.000 2.458 151 N HA 0.276 5.016 4.740 0.001 0.000 0.274 151 N C -0.611 174.761 175.510 -0.230 0.000 1.242 151 N CA -0.541 52.264 53.050 -0.409 0.000 0.904 151 N CB 0.140 38.282 38.487 -0.576 0.000 1.206 151 N HN 0.424 nan 8.380 nan 0.000 0.510 152 K N 0.217 120.513 120.400 -0.172 0.000 2.324 152 K HA 0.359 4.680 4.320 0.001 0.000 0.253 152 K C 0.413 176.971 176.600 -0.070 0.000 0.932 152 K CA -0.703 55.515 56.287 -0.116 0.000 0.799 152 K CB 2.373 34.809 32.500 -0.106 0.000 1.154 152 K HN -0.083 nan 8.250 nan 0.000 0.425 153 K N 1.132 121.503 120.400 -0.049 0.000 2.062 153 K HA -0.046 4.274 4.320 0.001 0.000 0.205 153 K C 0.120 176.715 176.600 -0.009 0.000 1.051 153 K CA 1.107 57.380 56.287 -0.023 0.000 0.941 153 K CB 0.089 32.581 32.500 -0.014 0.000 0.719 153 K HN 0.110 nan 8.250 nan 0.000 0.440 154 K N 1.332 121.728 120.400 -0.007 0.000 2.367 154 K HA 0.267 4.588 4.320 0.001 0.000 0.263 154 K C -1.407 175.191 176.600 -0.002 0.000 1.000 154 K CA -0.303 55.989 56.287 0.009 0.000 0.891 154 K CB 1.972 34.487 32.500 0.024 0.000 1.117 154 K HN -0.164 nan 8.250 nan 0.000 0.443 155 V N 3.179 123.094 119.914 0.001 0.000 2.680 155 V HA 0.527 4.648 4.120 0.001 0.000 0.309 155 V C -0.607 175.492 176.094 0.008 0.000 1.052 155 V CA -0.600 61.690 62.300 -0.017 0.000 0.908 155 V CB 2.014 33.817 31.823 -0.034 0.000 1.001 155 V HN 0.932 nan 8.190 nan 0.000 0.431 156 T N 3.974 118.525 114.554 -0.005 0.000 2.884 156 T HA 0.440 4.790 4.350 0.001 0.000 0.298 156 T C 1.323 176.042 174.700 0.033 0.000 0.998 156 T CA 0.170 62.278 62.100 0.014 0.000 1.124 156 T CB 1.457 70.327 68.868 0.004 0.000 0.931 156 T HN 1.290 nan 8.240 nan 0.000 0.531 157 A N 1.811 124.653 122.820 0.037 0.000 2.032 157 A HA -0.189 4.131 4.320 0.001 0.000 0.221 157 A C 2.370 180.058 177.584 0.174 0.000 1.165 157 A CA 1.957 53.987 52.037 -0.012 0.000 0.645 157 A CB -0.965 17.947 19.000 -0.146 0.000 0.807 157 A HN 0.997 nan 8.150 nan 0.000 0.453 158 Q N -0.540 119.291 119.800 0.051 0.000 2.079 158 Q HA -0.224 4.116 4.340 0.001 0.000 0.200 158 Q C 2.098 178.133 176.000 0.059 0.000 0.974 158 Q CA 1.742 57.437 55.803 -0.179 0.000 0.840 158 Q CB -0.184 28.234 28.738 -0.533 0.000 0.898 158 Q HN 0.819 nan 8.270 nan 0.000 0.430 159 E N 0.079 120.297 120.200 0.032 0.000 2.077 159 E HA -0.188 4.163 4.350 0.001 0.000 0.193 159 E C 2.085 178.678 176.600 -0.012 0.000 0.989 159 E CA 1.069 57.378 56.400 -0.151 0.000 0.800 159 E CB -0.092 29.310 29.700 -0.498 0.000 0.746 159 E HN 0.439 nan 8.360 nan 0.000 0.452 160 L N 0.849 122.140 121.223 0.113 0.000 2.083 160 L HA -0.167 4.173 4.340 0.001 0.000 0.209 160 L C 2.474 179.535 176.870 0.318 0.000 1.083 160 L CA 1.148 56.113 54.840 0.209 0.000 0.752 160 L CB -0.512 41.755 42.059 0.347 0.000 0.899 160 L HN 0.223 nan 8.230 nan 0.000 0.433 161 D N -0.240 120.455 120.400 0.491 0.000 2.084 161 D HA -0.259 4.381 4.640 0.001 0.000 0.196 161 D C 2.076 178.675 176.300 0.498 0.000 0.985 161 D CA 1.283 55.619 54.000 0.560 0.000 0.826 161 D CB -0.113 41.182 40.800 0.825 0.000 0.978 161 D HN 0.311 nan 8.370 nan 0.000 0.456 162 Y N 0.441 121.032 120.300 0.486 0.000 2.165 162 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 162 Y C 2.031 178.200 175.900 0.448 0.000 1.155 162 Y CA 1.164 59.623 58.100 0.598 0.000 1.164 162 Y CB -0.408 38.376 38.460 0.539 0.000 0.978 162 Y HN -0.033 nan 8.280 nan 0.000 0.513 163 L N 0.101 121.500 121.223 0.292 0.000 1.989 163 L HA -0.236 4.104 4.340 0.001 0.000 0.211 163 L C 2.487 179.475 176.870 0.196 0.000 1.071 163 L CA 2.514 57.464 54.840 0.182 0.000 0.749 163 L CB -1.489 40.663 42.059 0.156 0.000 0.890 163 L HN 0.288 nan 8.230 nan 0.000 0.431 164 T N -0.738 113.942 114.554 0.210 0.000 2.614 164 T HA -0.197 4.154 4.350 0.001 0.000 0.263 164 T C 1.952 176.760 174.700 0.180 0.000 1.055 164 T CA 1.389 63.648 62.100 0.264 0.000 1.162 164 T CB -0.196 68.748 68.868 0.126 0.000 0.863 164 T HN 0.278 nan 8.240 nan 0.000 0.414 165 R N 0.045 120.590 120.500 0.075 0.000 2.139 165 R HA -0.159 4.181 4.340 0.001 0.000 0.243 165 R C 2.354 178.640 176.300 -0.023 0.000 1.145 165 R CA 1.625 57.692 56.100 -0.056 0.000 0.976 165 R CB -0.524 29.602 30.300 -0.290 0.000 0.866 165 R HN 0.580 nan 8.270 nan 0.000 0.449 166 H N -0.183 118.820 119.070 -0.112 0.000 2.353 166 H HA -0.190 4.366 4.556 0.001 0.000 0.300 166 H C 1.857 177.148 175.328 -0.061 0.000 1.090 166 H CA 1.747 57.711 56.048 -0.140 0.000 1.327 166 H CB -0.247 29.297 29.762 -0.364 0.000 1.383 166 H HN 0.261 nan 8.280 nan 0.000 0.508 167 Y N 0.361 120.532 120.300 -0.216 0.000 2.200 167 Y HA -0.103 4.447 4.550 0.001 0.000 0.290 167 Y C 2.100 177.758 175.900 -0.404 0.000 1.137 167 Y CA 1.483 59.357 58.100 -0.377 0.000 1.163 167 Y CB -0.125 37.969 38.460 -0.611 0.000 0.988 167 Y HN 0.206 nan 8.280 nan 0.000 0.518 168 L N -0.398 120.734 121.223 -0.151 0.000 2.141 168 L HA -0.160 4.181 4.340 0.001 0.000 0.209 168 L C 2.501 179.238 176.870 -0.223 0.000 1.094 168 L CA 1.204 55.937 54.840 -0.178 0.000 0.763 168 L CB -0.868 41.106 42.059 -0.141 0.000 0.908 168 L HN 0.316 nan 8.230 nan 0.000 0.437 169 V N -3.177 116.605 119.914 -0.221 0.000 2.515 169 V HA -0.145 3.975 4.120 0.001 0.000 0.250 169 V C 2.543 178.531 176.094 -0.175 0.000 1.058 169 V CA 1.156 63.365 62.300 -0.152 0.000 1.064 169 V CB -0.487 31.327 31.823 -0.015 0.000 0.675 169 V HN 0.261 nan 8.190 nan 0.000 0.461 170 K N 1.314 121.533 120.400 -0.301 0.000 1.980 170 K HA 0.001 4.321 4.320 0.001 0.000 0.208 170 K C 2.161 178.580 176.600 -0.302 0.000 1.043 170 K CA 1.767 57.866 56.287 -0.314 0.000 0.938 170 K CB -0.929 31.308 32.500 -0.438 0.000 0.724 170 K HN 0.537 nan 8.250 nan 0.000 0.438 171 N N 0.724 119.161 118.700 -0.440 0.000 2.207 171 N HA -0.070 4.670 4.740 0.001 0.000 0.182 171 N C 1.248 176.645 175.510 -0.189 0.000 1.020 171 N CA 0.844 53.678 53.050 -0.361 0.000 0.858 171 N CB 0.145 38.298 38.487 -0.557 0.000 0.991 171 N HN 0.059 nan 8.380 nan 0.000 0.427 172 K N 0.987 121.301 120.400 -0.143 0.000 2.374 172 K HA 0.134 4.454 4.320 0.001 0.000 0.196 172 K C 0.059 176.674 176.600 0.024 0.000 1.023 172 K CA -0.123 56.155 56.287 -0.014 0.000 1.103 172 K CB 0.490 33.030 32.500 0.067 0.000 0.848 172 K HN -0.121 nan 8.250 nan 0.000 0.528 173 K N 0.262 120.640 120.400 -0.036 0.000 3.129 173 K HA -0.170 4.150 4.320 0.001 0.000 0.273 173 K C 0.849 177.465 176.600 0.027 0.000 1.123 173 K CA 0.424 56.705 56.287 -0.010 0.000 0.800 173 K CB -2.187 30.304 32.500 -0.015 0.000 1.238 173 K HN 0.136 nan 8.250 nan 0.000 0.492 174 L N -0.597 120.608 121.223 -0.029 0.000 2.064 174 L HA -0.166 4.174 4.340 0.001 0.000 0.216 174 L C 0.256 177.005 176.870 -0.203 0.000 1.077 174 L CA 1.940 56.686 54.840 -0.156 0.000 0.766 174 L CB -0.106 41.631 42.059 -0.537 0.000 0.890 174 L HN 0.296 nan 8.230 nan 0.000 0.435 175 Y N -0.191 120.157 120.300 0.079 0.000 2.361 175 Y HA 0.615 5.166 4.550 0.001 0.000 0.337 175 Y C -0.025 175.921 175.900 0.077 0.000 0.965 175 Y CA -1.539 56.602 58.100 0.067 0.000 1.091 175 Y CB 1.229 39.719 38.460 0.050 0.000 1.182 175 Y HN 0.118 nan 8.280 nan 0.000 0.450 176 E N 1.837 122.185 120.200 0.245 0.000 2.320 176 E HA 0.254 4.605 4.350 0.001 0.000 0.264 176 E C 0.028 176.765 176.600 0.229 0.000 0.923 176 E CA -0.913 55.610 56.400 0.205 0.000 0.796 176 E CB 1.979 31.770 29.700 0.151 0.000 1.262 176 E HN 0.479 nan 8.360 nan 0.000 0.428 177 F N 3.126 123.124 119.950 0.079 0.000 2.088 177 F HA -0.366 4.162 4.527 0.001 0.000 0.296 177 F C 1.693 177.529 175.800 0.061 0.000 1.161 177 F CA 2.876 60.915 58.000 0.066 0.000 1.236 177 F CB -0.158 38.870 39.000 0.047 0.000 0.936 177 F HN 0.593 nan 8.300 nan 0.000 0.528 178 N N -0.072 118.716 118.700 0.146 0.000 2.280 178 N HA 0.106 4.846 4.740 0.001 0.000 0.192 178 N C -0.617 174.915 175.510 0.036 0.000 1.109 178 N CA 0.486 53.527 53.050 -0.014 0.000 0.855 178 N CB -0.597 37.937 38.487 0.077 0.000 0.974 178 N HN 0.705 nan 8.380 nan 0.000 0.482 179 N N -2.110 116.648 118.700 0.098 0.000 3.277 179 N HA 0.435 5.175 4.740 0.001 0.000 0.278 179 N C -1.874 173.716 175.510 0.134 0.000 1.544 179 N CA -0.893 52.217 53.050 0.100 0.000 0.869 179 N CB 1.432 39.960 38.487 0.070 0.000 1.584 179 N HN -0.100 nan 8.380 nan 0.000 0.564 180 S N -0.797 114.975 115.700 0.120 0.000 2.572 180 S HA 0.507 4.978 4.470 0.001 0.000 0.274 180 S C -2.393 172.225 174.600 0.031 0.000 1.150 180 S CA -1.349 56.928 58.200 0.128 0.000 0.944 180 S CB 1.674 65.007 63.200 0.222 0.000 1.071 180 S HN 0.565 nan 8.310 nan 0.000 0.479 181 P HA 0.061 nan 4.420 nan 0.000 0.239 181 P C -0.480 176.557 177.300 -0.438 0.000 1.184 181 P CA 0.495 63.406 63.100 -0.316 0.000 0.760 181 P CB -0.197 31.202 31.700 -0.501 0.000 0.884 182 Y N -0.382 119.936 120.300 0.030 0.000 2.457 182 Y HA 0.287 4.838 4.550 0.001 0.000 0.333 182 Y C 1.851 177.789 175.900 0.064 0.000 1.119 182 Y CA -0.664 57.459 58.100 0.039 0.000 1.143 182 Y CB 1.106 39.580 38.460 0.023 0.000 1.230 182 Y HN -0.274 nan 8.280 nan 0.000 0.469 183 E N 0.599 120.951 120.200 0.253 0.000 2.079 183 E HA 0.042 4.392 4.350 0.001 0.000 0.191 183 E C 0.346 177.056 176.600 0.185 0.000 0.961 183 E CA 1.212 57.718 56.400 0.176 0.000 0.823 183 E CB 0.162 29.942 29.700 0.133 0.000 0.789 183 E HN 0.738 nan 8.360 nan 0.000 0.459 184 T N -3.319 111.344 114.554 0.182 0.000 2.742 184 T HA 0.819 5.169 4.350 0.001 0.000 0.282 184 T C 0.026 174.812 174.700 0.143 0.000 1.025 184 T CA -0.557 61.640 62.100 0.161 0.000 1.020 184 T CB 1.693 70.635 68.868 0.123 0.000 1.317 184 T HN 0.333 nan 8.240 nan 0.000 0.538 185 G N 0.178 109.081 108.800 0.171 0.000 2.405 185 G HA2 0.510 4.470 3.960 0.001 0.000 0.303 185 G HA3 0.510 4.470 3.960 0.001 0.000 0.303 185 G C -1.841 173.235 174.900 0.292 0.000 1.644 185 G CA -0.520 44.663 45.100 0.140 0.000 0.899 185 G HN 1.642 nan 8.290 nan 0.000 0.667 186 Y N -0.007 120.336 120.300 0.072 0.000 2.552 186 Y HA 0.810 5.361 4.550 0.001 0.000 0.337 186 Y C -1.301 174.687 175.900 0.147 0.000 1.094 186 Y CA -1.871 56.320 58.100 0.152 0.000 1.028 186 Y CB 1.393 39.931 38.460 0.129 0.000 1.321 186 Y HN 0.769 nan 8.280 nan 0.000 0.456 187 I N 3.880 124.575 120.570 0.209 0.000 2.359 187 I HA 0.500 4.671 4.170 0.001 0.000 0.294 187 I C -1.027 175.093 176.117 0.007 0.000 0.987 187 I CA -0.776 60.496 61.300 -0.046 0.000 1.225 187 I CB 1.022 38.983 38.000 -0.065 0.000 1.366 187 I HN 0.819 nan 8.210 nan 0.000 0.466 188 K N 7.297 127.577 120.400 -0.201 0.000 2.376 188 K HA 0.439 4.760 4.320 0.001 0.000 0.257 188 K C -1.901 174.484 176.600 -0.358 0.000 0.939 188 K CA -0.539 55.706 56.287 -0.070 0.000 0.809 188 K CB 1.077 33.633 32.500 0.092 0.000 1.121 188 K HN 0.407 nan 8.250 nan 0.000 0.425 189 F N 4.582 124.241 119.950 -0.484 0.000 2.421 189 F HA 0.488 5.016 4.527 0.001 0.000 0.337 189 F C 0.111 175.714 175.800 -0.328 0.000 1.105 189 F CA -0.853 56.855 58.000 -0.487 0.000 1.049 189 F CB 1.106 39.612 39.000 -0.823 0.000 1.139 189 F HN 0.246 nan 8.300 nan 0.000 0.479 190 I N 2.606 123.177 120.570 0.001 0.000 2.439 190 I HA 0.271 4.441 4.170 0.001 0.000 0.285 190 I C 0.536 176.695 176.117 0.070 0.000 1.021 190 I CA -0.157 61.167 61.300 0.040 0.000 1.091 190 I CB 1.908 39.917 38.000 0.016 0.000 1.242 190 I HN 0.718 nan 8.210 nan 0.000 0.439 191 E N 3.441 123.706 120.200 0.108 0.000 2.110 191 E HA 0.122 4.473 4.350 0.001 0.000 0.193 191 E C 0.439 177.081 176.600 0.069 0.000 0.950 191 E CA 0.613 57.072 56.400 0.098 0.000 0.840 191 E CB 0.564 30.342 29.700 0.130 0.000 0.809 191 E HN 0.680 nan 8.360 nan 0.000 0.465 192 N N -1.209 117.535 118.700 0.073 0.000 2.714 192 N HA -0.080 4.660 4.740 0.001 0.000 0.312 192 N C 1.121 176.664 175.510 0.056 0.000 1.297 192 N CA -0.213 52.869 53.050 0.053 0.000 1.582 192 N CB -0.091 38.423 38.487 0.045 0.000 0.778 192 N HN -0.126 nan 8.380 nan 0.000 1.341 193 E N 1.616 121.850 120.200 0.056 0.000 2.230 193 E HA 0.070 4.420 4.350 0.001 0.000 0.192 193 E C -0.515 176.132 176.600 0.078 0.000 0.987 193 E CA 0.525 56.958 56.400 0.055 0.000 0.841 193 E CB -0.168 29.558 29.700 0.043 0.000 0.783 193 E HN 0.328 nan 8.360 nan 0.000 0.481 194 N N 0.609 119.367 118.700 0.097 0.000 2.518 194 N HA 0.167 4.907 4.740 0.001 0.000 0.266 194 N C -0.753 174.874 175.510 0.196 0.000 1.196 194 N CA 0.189 53.328 53.050 0.148 0.000 0.947 194 N CB 1.192 39.772 38.487 0.155 0.000 1.098 194 N HN 0.005 nan 8.380 nan 0.000 0.450 195 S N -0.062 115.804 115.700 0.278 0.000 2.579 195 S HA 0.651 5.122 4.470 0.001 0.000 0.290 195 S C -1.429 173.408 174.600 0.395 0.000 1.123 195 S CA -1.156 57.201 58.200 0.262 0.000 0.894 195 S CB -0.208 63.090 63.200 0.162 0.000 1.095 195 S HN 0.511 nan 8.310 nan 0.000 0.450 196 F N -0.280 119.753 119.950 0.138 0.000 2.662 196 F HA 0.993 5.521 4.527 0.001 0.000 0.312 196 F C -1.212 174.688 175.800 0.168 0.000 1.113 196 F CA -1.255 56.767 58.000 0.037 0.000 0.951 196 F CB 0.771 39.696 39.000 -0.126 0.000 1.344 196 F HN 0.877 nan 8.300 nan 0.000 0.462 197 W N 0.124 121.489 121.300 0.109 0.000 3.083 197 W HA 0.724 5.384 4.660 0.001 0.000 0.333 197 W C -2.704 173.914 176.519 0.166 0.000 1.217 197 W CA -1.286 56.109 57.345 0.084 0.000 1.170 197 W CB 0.815 30.434 29.460 0.265 0.000 1.437 197 W HN 0.587 nan 8.180 nan 0.000 0.557 198 Y N 0.979 121.625 120.300 0.577 0.000 2.524 198 Y HA 0.263 4.813 4.550 0.001 0.000 0.344 198 Y C 0.060 176.290 175.900 0.549 0.000 1.012 198 Y CA -1.769 56.552 58.100 0.367 0.000 1.068 198 Y CB 1.296 39.966 38.460 0.350 0.000 1.249 198 Y HN 0.280 nan 8.280 nan 0.000 0.468 199 D N 2.323 123.077 120.400 0.590 0.000 2.295 199 D HA 0.198 4.838 4.640 0.001 0.000 0.248 199 D C 0.365 176.969 176.300 0.508 0.000 1.154 199 D CA -0.051 54.252 54.000 0.505 0.000 0.857 199 D CB 1.091 42.066 40.800 0.291 0.000 1.117 199 D HN 0.623 nan 8.370 nan 0.000 0.468 200 M N 2.374 122.234 119.600 0.433 0.000 2.558 200 M HA 0.069 4.550 4.480 0.001 0.000 0.255 200 M C 0.439 176.943 176.300 0.341 0.000 1.113 200 M CA 0.546 56.085 55.300 0.399 0.000 1.097 200 M CB 0.228 32.986 32.600 0.263 0.000 1.426 200 M HN 0.206 nan 8.290 nan 0.000 0.488 201 M N 1.528 121.318 119.600 0.316 0.000 2.537 201 M HA 0.453 4.933 4.480 0.001 0.000 0.324 201 M C -2.409 174.020 176.300 0.214 0.000 1.187 201 M CA -2.308 53.123 55.300 0.217 0.000 0.993 201 M CB 0.887 33.632 32.600 0.241 0.000 1.666 201 M HN -0.246 nan 8.290 nan 0.000 0.461 202 P HA 0.239 nan 4.420 nan 0.000 0.274 202 P C -0.838 176.299 177.300 -0.271 0.000 1.231 202 P CA -0.309 62.631 63.100 -0.267 0.000 0.790 202 P CB 0.475 31.573 31.700 -1.002 0.000 0.951 203 A N 4.207 126.794 122.820 -0.388 0.000 2.425 203 A HA 0.402 4.722 4.320 0.001 0.000 0.242 203 A C -1.995 175.481 177.584 -0.181 0.000 1.077 203 A CA -1.173 50.477 52.037 -0.645 0.000 0.781 203 A CB -1.570 17.175 19.000 -0.425 0.000 1.020 203 A HN 0.427 nan 8.150 nan 0.000 0.494 204 P HA 0.371 nan 4.420 nan 0.000 0.267 204 P C 0.482 177.869 177.300 0.146 0.000 1.195 204 P CA 1.464 64.617 63.100 0.089 0.000 0.773 204 P CB 0.415 32.149 31.700 0.057 0.000 0.837 205 G N 1.390 110.303 108.800 0.188 0.000 2.351 205 G HA2 0.071 4.031 3.960 0.001 0.000 0.353 205 G HA3 0.071 4.031 3.960 0.001 0.000 0.353 205 G C -0.238 174.728 174.900 0.109 0.000 1.358 205 G CA -0.037 45.154 45.100 0.151 0.000 0.995 205 G HN 0.501 nan 8.290 nan 0.000 0.611 206 D N -0.617 119.806 120.400 0.038 0.000 2.349 206 D HA 0.162 4.802 4.640 0.001 0.000 0.215 206 D C 0.675 176.967 176.300 -0.012 0.000 1.016 206 D CA 0.840 54.802 54.000 -0.064 0.000 0.870 206 D CB 0.459 41.230 40.800 -0.048 0.000 0.917 206 D HN 0.305 nan 8.370 nan 0.000 0.524 207 K N -0.539 119.976 120.400 0.192 0.000 2.512 207 K HA 0.413 4.733 4.320 0.001 0.000 0.263 207 K C -1.759 175.137 176.600 0.493 0.000 0.966 207 K CA -0.891 55.583 56.287 0.312 0.000 0.851 207 K CB 2.246 34.828 32.500 0.138 0.000 1.395 207 K HN 0.012 nan 8.250 nan 0.000 0.440 208 F N 1.120 121.202 119.950 0.221 0.000 2.522 208 F HA 0.382 4.909 4.527 0.001 0.000 0.324 208 F C -0.492 175.304 175.800 -0.006 0.000 1.077 208 F CA -0.988 57.008 58.000 -0.006 0.000 0.944 208 F CB 1.446 40.364 39.000 -0.136 0.000 1.175 208 F HN 0.266 nan 8.300 nan 0.000 0.468 209 D N 4.791 124.713 120.400 -0.798 0.000 2.460 209 D HA 0.189 4.829 4.640 0.001 0.000 0.232 209 D C 0.495 176.207 176.300 -0.980 0.000 1.079 209 D CA -0.012 53.617 54.000 -0.618 0.000 0.864 209 D CB 1.424 42.014 40.800 -0.351 0.000 1.048 209 D HN 0.752 nan 8.370 nan 0.000 0.523 210 Q N 1.319 120.697 119.800 -0.704 0.000 1.975 210 Q HA -0.173 4.167 4.340 0.001 0.000 0.205 210 Q C 1.743 177.499 176.000 -0.407 0.000 0.990 210 Q CA 1.423 56.963 55.803 -0.438 0.000 0.845 210 Q CB -0.188 28.525 28.738 -0.042 0.000 0.913 210 Q HN 0.413 nan 8.270 nan 0.000 0.420 211 S N 0.400 115.779 115.700 -0.535 0.000 2.369 211 S HA -0.207 4.263 4.470 0.001 0.000 0.225 211 S C 1.846 176.215 174.600 -0.385 0.000 1.043 211 S CA 1.494 59.317 58.200 -0.628 0.000 1.074 211 S CB -0.045 62.864 63.200 -0.485 0.000 0.962 211 S HN 0.172 nan 8.310 nan 0.000 0.433 212 K N -0.112 120.091 120.400 -0.329 0.000 2.147 212 K HA -0.059 4.261 4.320 0.001 0.000 0.205 212 K C 1.856 178.248 176.600 -0.347 0.000 1.049 212 K CA 1.269 57.374 56.287 -0.303 0.000 0.936 212 K CB -0.879 31.486 32.500 -0.225 0.000 0.722 212 K HN 0.664 nan 8.250 nan 0.000 0.446 213 Y N 0.988 121.029 120.300 -0.432 0.000 2.153 213 Y HA -0.152 4.398 4.550 0.001 0.000 0.289 213 Y C 1.888 177.557 175.900 -0.385 0.000 1.127 213 Y CA 1.069 58.974 58.100 -0.324 0.000 1.131 213 Y CB -0.213 38.118 38.460 -0.214 0.000 0.995 213 Y HN -0.158 nan 8.280 nan 0.000 0.505 214 L N 0.349 121.388 121.223 -0.306 0.000 2.191 214 L HA -0.249 4.091 4.340 0.001 0.000 0.212 214 L C 2.532 178.974 176.870 -0.714 0.000 1.103 214 L CA 1.657 56.310 54.840 -0.313 0.000 0.769 214 L CB -1.229 40.910 42.059 0.133 0.000 0.908 214 L HN 0.426 nan 8.230 nan 0.000 0.438 215 M N -0.628 118.319 119.600 -1.089 0.000 2.337 215 M HA -0.278 4.202 4.480 0.001 0.000 0.261 215 M C 2.156 178.010 176.300 -0.744 0.000 1.067 215 M CA 1.562 56.025 55.300 -1.396 0.000 1.074 215 M CB -0.085 31.933 32.600 -0.970 0.000 1.395 215 M HN 0.418 nan 8.290 nan 0.000 0.431 216 M N -1.773 117.406 119.600 -0.702 0.000 2.446 216 M HA -0.176 4.305 4.480 0.001 0.000 0.263 216 M C 0.632 176.693 176.300 -0.399 0.000 1.066 216 M CA 1.502 56.458 55.300 -0.574 0.000 1.087 216 M CB -0.865 31.277 32.600 -0.762 0.000 1.406 216 M HN 0.105 nan 8.290 nan 0.000 0.459 217 Y N 2.182 122.289 120.300 -0.322 0.000 2.546 217 Y HA 0.004 4.554 4.550 0.001 0.000 0.287 217 Y C 2.069 177.946 175.900 -0.037 0.000 1.158 217 Y CA 0.512 58.526 58.100 -0.144 0.000 1.307 217 Y CB -1.153 37.280 38.460 -0.045 0.000 1.036 217 Y HN 0.591 nan 8.280 nan 0.000 0.532 218 N N 0.483 119.233 118.700 0.082 0.000 2.573 218 N HA -0.155 4.585 4.740 0.001 0.000 0.187 218 N C 0.568 176.186 175.510 0.181 0.000 1.107 218 N CA 1.388 54.531 53.050 0.156 0.000 0.918 218 N CB -0.593 37.992 38.487 0.163 0.000 0.966 218 N HN 0.413 nan 8.380 nan 0.000 0.448 219 D N -1.381 119.088 120.400 0.115 0.000 2.355 219 D HA -0.041 4.599 4.640 0.001 0.000 0.218 219 D C 0.073 176.465 176.300 0.153 0.000 1.004 219 D CA -0.193 53.871 54.000 0.108 0.000 0.880 219 D CB -0.768 40.044 40.800 0.020 0.000 0.911 219 D HN 0.135 nan 8.370 nan 0.000 0.528 220 N N -0.216 118.596 118.700 0.187 0.000 2.740 220 N HA -0.235 4.505 4.740 0.001 0.000 0.248 220 N C -0.845 174.729 175.510 0.107 0.000 1.062 220 N CA 0.579 53.741 53.050 0.187 0.000 0.704 220 N CB -1.105 37.576 38.487 0.324 0.000 0.968 220 N HN 0.242 nan 8.380 nan 0.000 0.547 221 K N 0.570 121.006 120.400 0.059 0.000 2.472 221 K HA 0.176 4.497 4.320 0.001 0.000 0.280 221 K C 0.312 176.911 176.600 -0.001 0.000 1.028 221 K CA 0.644 56.915 56.287 -0.026 0.000 1.045 221 K CB 0.308 32.734 32.500 -0.124 0.000 0.902 221 K HN 0.327 nan 8.250 nan 0.000 0.478 222 M N 3.102 122.697 119.600 -0.008 0.000 2.705 222 M HA 0.566 5.046 4.480 0.001 0.000 0.311 222 M C -1.117 175.202 176.300 0.031 0.000 1.214 222 M CA -1.136 54.178 55.300 0.023 0.000 0.920 222 M CB 2.133 34.757 32.600 0.040 0.000 1.687 222 M HN 0.397 nan 8.290 nan 0.000 0.481 223 V N 0.081 120.029 119.914 0.057 0.000 3.178 223 V HA 0.351 4.472 4.120 0.001 0.000 0.302 223 V C -1.892 174.242 176.094 0.066 0.000 1.262 223 V CA -0.695 61.657 62.300 0.088 0.000 1.030 223 V CB 2.638 34.554 31.823 0.155 0.000 1.074 223 V HN 0.797 nan 8.190 nan 0.000 0.438 224 D N 1.785 122.224 120.400 0.066 0.000 2.316 224 D HA 0.296 4.936 4.640 0.001 0.000 0.245 224 D C 1.312 177.638 176.300 0.043 0.000 1.171 224 D CA 0.734 54.761 54.000 0.044 0.000 0.856 224 D CB 1.813 42.636 40.800 0.039 0.000 1.090 224 D HN 0.664 nan 8.370 nan 0.000 0.476 225 S N 3.393 119.109 115.700 0.026 0.000 2.440 225 S HA -0.266 4.205 4.470 0.001 0.000 0.238 225 S C 1.386 175.995 174.600 0.015 0.000 1.010 225 S CA 0.986 59.197 58.200 0.019 0.000 0.972 225 S CB -0.335 62.864 63.200 -0.002 0.000 0.774 225 S HN 0.652 nan 8.310 nan 0.000 0.501 226 K N 0.198 120.607 120.400 0.015 0.000 2.458 226 K HA 0.233 4.553 4.320 0.001 0.000 0.194 226 K C 0.288 176.897 176.600 0.016 0.000 1.024 226 K CA 0.514 56.808 56.287 0.013 0.000 1.108 226 K CB 0.248 32.755 32.500 0.011 0.000 0.846 226 K HN 0.170 nan 8.250 nan 0.000 0.518 227 D N 0.713 121.127 120.400 0.025 0.000 2.348 227 D HA 0.014 4.654 4.640 0.001 0.000 0.283 227 D C 0.525 176.845 176.300 0.034 0.000 1.096 227 D CA 0.204 54.221 54.000 0.029 0.000 0.863 227 D CB 0.808 41.631 40.800 0.038 0.000 1.465 227 D HN 0.131 nan 8.370 nan 0.000 0.515 228 V N 0.081 120.022 119.914 0.045 0.000 3.237 228 V HA 0.460 4.581 4.120 0.001 0.000 0.305 228 V C 0.269 176.361 176.094 -0.002 0.000 1.096 228 V CA -0.119 62.210 62.300 0.048 0.000 1.130 228 V CB 1.086 32.967 31.823 0.096 0.000 1.048 228 V HN -0.152 nan 8.190 nan 0.000 0.484 229 K N 2.048 122.430 120.400 -0.031 0.000 2.550 229 K HA 0.584 4.905 4.320 0.001 0.000 0.252 229 K C -1.565 174.943 176.600 -0.153 0.000 0.943 229 K CA -0.488 55.746 56.287 -0.089 0.000 0.806 229 K CB 2.093 34.554 32.500 -0.064 0.000 1.289 229 K HN 0.825 nan 8.250 nan 0.000 0.435 230 I N 2.425 122.848 120.570 -0.244 0.000 2.493 230 I HA 0.391 4.561 4.170 0.001 0.000 0.298 230 I C -0.068 175.846 176.117 -0.338 0.000 0.998 230 I CA -0.654 60.415 61.300 -0.385 0.000 1.137 230 I CB 1.848 39.569 38.000 -0.466 0.000 1.310 230 I HN 0.360 nan 8.210 nan 0.000 0.445 231 E N 4.795 124.792 120.200 -0.339 0.000 2.292 231 E HA 0.586 4.936 4.350 0.001 0.000 0.272 231 E C -1.524 174.841 176.600 -0.391 0.000 0.881 231 E CA -0.726 55.490 56.400 -0.307 0.000 0.754 231 E CB 3.309 32.871 29.700 -0.230 0.000 1.201 231 E HN 0.211 nan 8.360 nan 0.000 0.425 232 V N 2.649 122.312 119.914 -0.418 0.000 2.680 232 V HA 0.416 4.537 4.120 0.001 0.000 0.309 232 V C -1.334 174.445 176.094 -0.525 0.000 1.052 232 V CA -0.808 61.261 62.300 -0.384 0.000 0.908 232 V CB 1.138 32.819 31.823 -0.237 0.000 1.001 232 V HN 0.595 nan 8.190 nan 0.000 0.431 233 Y N 4.378 124.423 120.300 -0.425 0.000 2.332 233 Y HA 0.702 5.253 4.550 0.001 0.000 0.326 233 Y C -0.360 175.426 175.900 -0.190 0.000 0.978 233 Y CA -0.530 57.393 58.100 -0.294 0.000 1.205 233 Y CB 1.671 39.840 38.460 -0.484 0.000 1.131 233 Y HN 0.407 nan 8.280 nan 0.000 0.462 234 L N 3.267 124.470 121.223 -0.032 0.000 2.362 234 L HA 0.639 4.980 4.340 0.001 0.000 0.275 234 L C -0.213 176.700 176.870 0.072 0.000 0.998 234 L CA -0.535 54.234 54.840 -0.117 0.000 0.820 234 L CB 2.310 44.020 42.059 -0.582 0.000 1.270 234 L HN 0.525 nan 8.230 nan 0.000 0.415 235 T N 0.553 115.202 114.554 0.157 0.000 2.859 235 T HA 0.435 4.785 4.350 0.001 0.000 0.281 235 T C 0.049 174.928 174.700 0.299 0.000 1.005 235 T CA -0.540 61.678 62.100 0.196 0.000 1.025 235 T CB 1.438 70.391 68.868 0.143 0.000 0.977 235 T HN 0.658 nan 8.240 nan 0.000 0.458 236 T N 1.322 116.009 114.554 0.222 0.000 2.889 236 T HA 0.410 4.761 4.350 0.001 0.000 0.291 236 T C 0.121 174.866 174.700 0.075 0.000 0.995 236 T CA -1.065 61.121 62.100 0.143 0.000 1.092 236 T CB 0.578 69.470 68.868 0.039 0.000 0.954 236 T HN 0.196 nan 8.240 nan 0.000 0.506 237 K N 2.171 122.582 120.400 0.018 0.000 2.447 237 K HA 0.062 4.383 4.320 0.001 0.000 0.281 237 K C 0.043 176.646 176.600 0.004 0.000 1.031 237 K CA -0.225 56.074 56.287 0.019 0.000 1.019 237 K CB 0.447 32.938 32.500 -0.015 0.000 0.918 237 K HN 0.493 nan 8.250 nan 0.000 0.476 238 K N 3.961 124.374 120.400 0.021 0.000 2.161 238 K HA -0.086 4.235 4.320 0.001 0.000 0.260 238 K C 0.649 177.249 176.600 0.000 0.000 1.158 238 K CA 0.509 56.805 56.287 0.014 0.000 1.172 238 K CB -0.444 32.068 32.500 0.020 0.000 0.917 238 K HN 0.421 nan 8.250 nan 0.000 0.410 239 K N 0.000 120.393 120.400 -0.011 0.000 2.780 239 K HA 0.000 4.320 4.320 0.001 0.000 0.191 239 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 239 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543