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 1qqg_1_B DATA FIRST_RESID 11 DATA SEQUENCE SDVRKVGYLR KPKSMHKRFF VLRAASEAGG PARLEYYENE KKWRHKSSAP DATA SEQUENCE KRSIPLESCF NINKRADSKN KHLVALYTRD EHFAIAADSE AEQDSWYQAL DATA SEQUENCE LQLHXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXAF DATA SEQUENCE KEVWQVILKP KGLGQTKNLI GIYRLCLTSK TISFVKLNSE AAAVVLQLMN DATA SEQUENCE IRRCGHSENF FFIEVGRSAV TGPGEFWMQV DDSVVAQNMH ETILEAMRAM DATA SEQUENCE SDEF 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.634 174.600 0.057 0.000 1.055 11 S CA 0.000 58.222 58.200 0.037 0.000 1.107 11 S CB 0.000 63.218 63.200 0.030 0.000 0.593 12 D N 0.782 121.216 120.400 0.057 0.000 4.086 12 D HA -0.211 4.430 4.640 0.001 0.000 0.197 12 D C -0.042 176.313 176.300 0.092 0.000 1.042 12 D CA 2.051 56.097 54.000 0.076 0.000 2.327 12 D CB -1.068 39.789 40.800 0.094 0.000 1.166 12 D HN 0.484 nan 8.370 nan 0.000 0.431 13 V N 2.094 122.084 119.914 0.127 0.000 2.421 13 V HA 0.279 4.400 4.120 0.001 0.000 0.271 13 V C 1.450 177.582 176.094 0.064 0.000 1.031 13 V CA 0.887 63.268 62.300 0.134 0.000 1.032 13 V CB 1.164 33.136 31.823 0.250 0.000 1.009 13 V HN 0.359 nan 8.190 nan 0.000 0.477 14 R N 4.906 125.416 120.500 0.017 0.000 2.090 14 R HA 0.204 4.545 4.340 0.001 0.000 0.219 14 R C 0.679 176.909 176.300 -0.117 0.000 1.100 14 R CA 1.169 57.245 56.100 -0.041 0.000 0.991 14 R CB 0.146 30.416 30.300 -0.050 0.000 0.893 14 R HN 0.639 nan 8.270 nan 0.000 0.443 15 K N -0.607 119.695 120.400 -0.163 0.000 2.527 15 K HA 0.552 4.873 4.320 0.001 0.000 0.260 15 K C -1.873 174.575 176.600 -0.254 0.000 0.937 15 K CA -0.915 55.167 56.287 -0.341 0.000 0.826 15 K CB 2.342 34.407 32.500 -0.723 0.000 1.359 15 K HN -0.069 nan 8.250 nan 0.000 0.434 16 V N 1.207 120.970 119.914 -0.252 0.000 3.012 16 V HA 0.880 5.001 4.120 0.001 0.000 0.307 16 V C -0.724 175.246 176.094 -0.206 0.000 1.166 16 V CA 0.153 62.311 62.300 -0.237 0.000 0.974 16 V CB 2.042 33.718 31.823 -0.244 0.000 1.040 16 V HN 1.029 nan 8.190 nan 0.000 0.428 17 G N 2.443 110.863 108.800 -0.632 0.000 2.340 17 G HA2 0.311 4.272 3.960 0.001 0.000 0.300 17 G HA3 0.311 4.272 3.960 0.001 0.000 0.300 17 G C -1.831 172.735 174.900 -0.558 0.000 1.488 17 G CA -0.798 44.013 45.100 -0.481 0.000 0.878 17 G HN 0.506 nan 8.290 nan 0.000 0.618 18 Y N -0.108 120.152 120.300 -0.067 0.000 2.377 18 Y HA 0.617 5.168 4.550 0.002 0.000 0.330 18 Y C 1.102 176.997 175.900 -0.008 0.000 1.108 18 Y CA 0.090 58.239 58.100 0.082 0.000 1.308 18 Y CB 0.943 39.520 38.460 0.195 0.000 1.216 18 Y HN 0.393 nan 8.280 nan 0.000 0.518 19 L N 3.298 124.619 121.223 0.164 0.000 2.409 19 L HA 0.583 4.924 4.340 0.001 0.000 0.255 19 L C -0.596 176.274 176.870 -0.000 0.000 1.027 19 L CA -1.183 53.565 54.840 -0.155 0.000 0.834 19 L CB 2.647 44.208 42.059 -0.829 0.000 1.426 19 L HN 0.495 nan 8.230 nan 0.000 0.411 20 R N 0.756 121.182 120.500 -0.122 0.000 2.598 20 R HA 0.410 4.750 4.340 0.001 0.000 0.279 20 R C -0.952 175.257 176.300 -0.153 0.000 0.984 20 R CA -0.901 55.155 56.100 -0.074 0.000 0.999 20 R CB 1.231 31.486 30.300 -0.075 0.000 1.114 20 R HN 0.304 nan 8.270 nan 0.000 0.493 21 K N 4.045 124.370 120.400 -0.125 0.000 2.258 21 K HA 0.148 4.468 4.320 0.001 0.000 0.284 21 K C -1.837 174.639 176.600 -0.207 0.000 1.051 21 K CA -2.159 54.006 56.287 -0.204 0.000 0.923 21 K CB 1.294 33.691 32.500 -0.171 0.000 1.046 21 K HN 0.424 nan 8.250 nan 0.000 0.474 22 P HA -0.220 nan 4.420 nan 0.000 0.216 22 P C 0.643 177.849 177.300 -0.156 0.000 1.150 22 P CA 1.415 64.401 63.100 -0.190 0.000 0.843 22 P CB 0.477 32.054 31.700 -0.204 0.000 0.787 23 K N 0.593 120.896 120.400 -0.162 0.000 1.979 23 K HA -0.030 4.291 4.320 0.001 0.000 0.213 23 K C 2.411 178.909 176.600 -0.169 0.000 1.036 23 K CA 1.909 58.116 56.287 -0.135 0.000 0.954 23 K CB -1.481 30.954 32.500 -0.109 0.000 0.743 23 K HN 0.226 nan 8.250 nan 0.000 0.443 24 S N 1.056 116.618 115.700 -0.230 0.000 2.507 24 S HA -0.061 4.410 4.470 0.001 0.000 0.235 24 S C 0.830 175.124 174.600 -0.510 0.000 0.988 24 S CA 0.556 58.505 58.200 -0.418 0.000 0.944 24 S CB -0.287 62.553 63.200 -0.600 0.000 0.762 24 S HN 0.256 nan 8.310 nan 0.000 0.526 25 M N 0.811 120.230 119.600 -0.301 0.000 2.461 25 M HA -0.176 4.305 4.480 0.001 0.000 0.203 25 M C -0.485 175.746 176.300 -0.115 0.000 0.428 25 M CA 0.820 56.007 55.300 -0.187 0.000 0.509 25 M CB -3.116 29.404 32.600 -0.135 0.000 1.851 25 M HN 0.613 nan 8.290 nan 0.000 0.834 26 H N -0.705 118.341 119.070 -0.040 0.000 2.481 26 H HA 0.402 4.959 4.556 0.001 0.000 0.339 26 H C 0.492 175.814 175.328 -0.009 0.000 1.131 26 H CA -0.845 55.190 56.048 -0.022 0.000 1.301 26 H CB 1.132 30.889 29.762 -0.009 0.000 1.476 26 H HN 0.144 nan 8.280 nan 0.000 0.529 27 K N 3.128 123.612 120.400 0.140 0.000 2.339 27 K HA 0.218 4.539 4.320 0.001 0.000 0.286 27 K C -0.153 176.577 176.600 0.217 0.000 1.050 27 K CA -0.297 56.063 56.287 0.122 0.000 0.956 27 K CB 0.579 33.052 32.500 -0.045 0.000 0.990 27 K HN 0.354 nan 8.250 nan 0.000 0.475 28 R N 2.348 123.030 120.500 0.304 0.000 2.686 28 R HA 0.295 4.636 4.340 0.001 0.000 0.283 28 R C -1.095 175.423 176.300 0.364 0.000 0.978 28 R CA -0.863 55.375 56.100 0.229 0.000 0.897 28 R CB 1.154 31.305 30.300 -0.249 0.000 1.192 28 R HN 0.491 nan 8.270 nan 0.000 0.457 29 F N 3.102 123.128 119.950 0.128 0.000 2.375 29 F HA 0.370 4.898 4.527 0.001 0.000 0.362 29 F C -0.638 175.114 175.800 -0.080 0.000 1.129 29 F CA -0.545 57.407 58.000 -0.080 0.000 1.154 29 F CB 0.231 39.042 39.000 -0.316 0.000 1.205 29 F HN 0.319 nan 8.300 nan 0.000 0.513 30 F N 4.502 124.195 119.950 -0.428 0.000 2.375 30 F HA 0.562 5.090 4.527 0.001 0.000 0.333 30 F C -0.220 175.411 175.800 -0.281 0.000 1.104 30 F CA -0.729 57.120 58.000 -0.253 0.000 1.149 30 F CB 1.176 39.904 39.000 -0.453 0.000 1.190 30 F HN -0.002 nan 8.300 nan 0.000 0.533 31 V N 4.382 124.367 119.914 0.118 0.000 2.567 31 V HA 0.290 4.411 4.120 0.001 0.000 0.298 31 V C -0.680 175.522 176.094 0.179 0.000 1.047 31 V CA -0.760 61.559 62.300 0.032 0.000 0.880 31 V CB 1.891 33.665 31.823 -0.082 0.000 1.009 31 V HN 0.602 nan 8.190 nan 0.000 0.429 32 L N 5.805 127.139 121.223 0.185 0.000 2.289 32 L HA 0.686 5.027 4.340 0.001 0.000 0.285 32 L C -0.253 176.672 176.870 0.092 0.000 1.049 32 L CA -0.468 54.469 54.840 0.161 0.000 0.804 32 L CB 1.286 43.428 42.059 0.137 0.000 1.195 32 L HN 0.656 nan 8.230 nan 0.000 0.428 33 R N 3.404 123.959 120.500 0.091 0.000 2.621 33 R HA 0.631 4.972 4.340 0.001 0.000 0.292 33 R C -0.714 175.621 176.300 0.059 0.000 0.969 33 R CA -0.716 55.435 56.100 0.084 0.000 0.887 33 R CB 1.989 32.354 30.300 0.108 0.000 1.180 33 R HN 0.689 nan 8.270 nan 0.000 0.450 34 A N 1.745 124.594 122.820 0.048 0.000 2.332 34 A HA 0.629 4.950 4.320 0.001 0.000 0.258 34 A C 0.099 177.705 177.584 0.037 0.000 1.087 34 A CA -0.374 51.684 52.037 0.035 0.000 0.802 34 A CB 0.477 19.492 19.000 0.024 0.000 1.042 34 A HN 0.802 nan 8.150 nan 0.000 0.489 35 A N 0.979 123.818 122.820 0.031 0.000 2.462 35 A HA 0.554 4.875 4.320 0.001 0.000 0.243 35 A C 0.623 178.223 177.584 0.026 0.000 1.076 35 A CA 0.507 52.561 52.037 0.029 0.000 0.773 35 A CB -0.333 18.681 19.000 0.025 0.000 1.010 35 A HN 2.144 nan 8.150 nan 0.000 0.493 36 S N 0.713 116.428 115.700 0.026 0.000 2.579 36 S HA 0.557 5.028 4.470 0.001 0.000 0.272 36 S C -0.945 173.667 174.600 0.020 0.000 1.141 36 S CA -0.760 57.454 58.200 0.023 0.000 0.843 36 S CB 1.480 64.697 63.200 0.027 0.000 1.122 36 S HN 0.681 nan 8.310 nan 0.000 0.468 37 E N 0.869 121.078 120.200 0.016 0.000 2.122 37 E HA 0.736 5.087 4.350 0.001 0.000 0.288 37 E C 0.493 177.101 176.600 0.013 0.000 1.260 37 E CA -0.165 56.243 56.400 0.013 0.000 1.344 37 E CB 0.166 29.873 29.700 0.010 0.000 1.337 37 E HN 1.049 nan 8.360 nan 0.000 0.484 38 A N 0.965 123.795 122.820 0.016 0.000 3.416 38 A HA 0.188 4.508 4.320 0.001 0.000 0.198 38 A C 1.801 179.397 177.584 0.021 0.000 1.377 38 A CA 0.055 52.102 52.037 0.016 0.000 1.281 38 A CB -1.032 17.977 19.000 0.015 0.000 0.987 38 A HN 0.473 nan 8.150 nan 0.000 0.424 39 G N -0.271 108.545 108.800 0.027 0.000 2.394 39 G HA2 0.487 4.448 3.960 0.001 0.000 0.214 39 G HA3 0.487 4.448 3.960 0.001 0.000 0.214 39 G C 1.289 176.210 174.900 0.035 0.000 1.176 39 G CA 1.771 46.893 45.100 0.036 0.000 0.786 39 G HN 2.197 nan 8.290 nan 0.000 0.533 40 G N -0.938 107.880 108.800 0.031 0.000 2.346 40 G HA2 0.295 4.256 3.960 0.001 0.000 0.294 40 G HA3 0.295 4.256 3.960 0.001 0.000 0.294 40 G C -3.157 171.760 174.900 0.028 0.000 1.294 40 G CA -0.323 44.793 45.100 0.026 0.000 0.962 40 G HN 0.253 nan 8.290 nan 0.000 0.508 41 P HA 0.490 nan 4.420 nan 0.000 0.274 41 P C 0.192 177.511 177.300 0.031 0.000 1.256 41 P CA 0.526 63.642 63.100 0.026 0.000 0.795 41 P CB 0.723 32.436 31.700 0.021 0.000 1.038 42 A N 1.948 124.789 122.820 0.035 0.000 2.492 42 A HA 0.361 4.682 4.320 0.001 0.000 0.254 42 A C 0.742 178.346 177.584 0.033 0.000 1.091 42 A CA 0.060 52.121 52.037 0.040 0.000 0.768 42 A CB -0.464 18.564 19.000 0.048 0.000 1.028 42 A HN 0.694 nan 8.150 nan 0.000 0.498 43 R N 1.607 122.129 120.500 0.035 0.000 2.692 43 R HA 0.669 5.010 4.340 0.001 0.000 0.269 43 R C -2.159 174.164 176.300 0.039 0.000 1.030 43 R CA -0.937 55.173 56.100 0.017 0.000 0.882 43 R CB 0.927 31.228 30.300 0.001 0.000 1.250 43 R HN 0.576 nan 8.270 nan 0.000 0.465 44 L N 1.276 122.509 121.223 0.015 0.000 2.313 44 L HA 0.523 4.863 4.340 0.001 0.000 0.283 44 L C -0.899 175.973 176.870 0.005 0.000 1.013 44 L CA 0.131 55.014 54.840 0.072 0.000 0.816 44 L CB 1.530 43.643 42.059 0.090 0.000 1.236 44 L HN 0.776 nan 8.230 nan 0.000 0.419 45 E N 3.991 124.220 120.200 0.048 0.000 2.392 45 E HA 0.565 4.916 4.350 0.001 0.000 0.269 45 E C -1.883 174.664 176.600 -0.089 0.000 0.924 45 E CA -0.782 55.555 56.400 -0.104 0.000 0.784 45 E CB 2.514 32.148 29.700 -0.110 0.000 1.292 45 E HN 0.527 nan 8.360 nan 0.000 0.447 46 Y N -1.207 118.831 120.300 -0.437 0.000 2.544 46 Y HA 0.599 5.150 4.550 0.002 0.000 0.342 46 Y C -1.997 173.616 175.900 -0.477 0.000 1.062 46 Y CA -1.097 56.656 58.100 -0.579 0.000 1.023 46 Y CB 0.735 38.337 38.460 -1.430 0.000 1.308 46 Y HN 0.453 nan 8.280 nan 0.000 0.457 47 Y N 1.052 121.356 120.300 0.006 0.000 2.630 47 Y HA 0.379 4.929 4.550 0.001 0.000 0.337 47 Y C 1.558 177.564 175.900 0.176 0.000 1.051 47 Y CA -1.091 57.041 58.100 0.053 0.000 1.121 47 Y CB 1.595 40.125 38.460 0.118 0.000 1.299 47 Y HN 0.857 nan 8.280 nan 0.000 0.498 48 E N 0.736 121.110 120.200 0.290 0.000 2.097 48 E HA -0.234 4.117 4.350 0.001 0.000 0.196 48 E C -0.517 176.251 176.600 0.280 0.000 1.000 48 E CA 1.834 58.374 56.400 0.233 0.000 0.804 48 E CB 0.085 29.875 29.700 0.150 0.000 0.740 48 E HN 0.844 nan 8.360 nan 0.000 0.454 49 N N -2.460 116.409 118.700 0.281 0.000 3.277 49 N HA -0.018 4.723 4.740 0.001 0.000 0.278 49 N C 0.044 175.558 175.510 0.007 0.000 1.544 49 N CA -0.449 52.783 53.050 0.303 0.000 0.869 49 N CB 0.454 39.077 38.487 0.228 0.000 1.584 49 N HN -0.102 nan 8.380 nan 0.000 0.564 50 E N -0.061 119.941 120.200 -0.330 0.000 2.107 50 E HA -0.175 4.176 4.350 0.001 0.000 0.191 50 E C 1.257 177.600 176.600 -0.429 0.000 0.982 50 E CA 0.937 56.761 56.400 -0.959 0.000 0.809 50 E CB 0.059 29.043 29.700 -1.192 0.000 0.756 50 E HN 0.562 nan 8.360 nan 0.000 0.459 51 K N 0.581 120.809 120.400 -0.287 0.000 2.063 51 K HA -0.170 4.151 4.320 0.001 0.000 0.208 51 K C 2.002 178.384 176.600 -0.364 0.000 1.048 51 K CA 1.327 57.376 56.287 -0.397 0.000 0.928 51 K CB 0.105 32.440 32.500 -0.274 0.000 0.713 51 K HN -0.059 nan 8.250 nan 0.000 0.442 52 K N -0.315 120.001 120.400 -0.141 0.000 2.209 52 K HA -0.181 4.139 4.320 0.001 0.000 0.204 52 K C 1.738 178.294 176.600 -0.073 0.000 1.048 52 K CA 1.171 57.443 56.287 -0.026 0.000 0.940 52 K CB -0.284 32.279 32.500 0.106 0.000 0.729 52 K HN 0.422 nan 8.250 nan 0.000 0.451 53 W N 1.924 122.949 121.300 -0.460 0.000 2.488 53 W HA -0.000 4.661 4.660 0.001 0.000 0.304 53 W C 2.112 178.403 176.519 -0.380 0.000 1.175 53 W CA 0.864 57.782 57.345 -0.712 0.000 1.365 53 W CB -0.236 28.685 29.460 -0.899 0.000 1.131 53 W HN -0.149 nan 8.180 nan 0.000 0.520 54 R N -0.594 119.591 120.500 -0.525 0.000 2.094 54 R HA -0.217 4.123 4.340 0.001 0.000 0.239 54 R C 1.995 178.086 176.300 -0.348 0.000 1.137 54 R CA 2.203 57.901 56.100 -0.670 0.000 0.943 54 R CB -1.119 28.933 30.300 -0.412 0.000 0.850 54 R HN 0.433 nan 8.270 nan 0.000 0.433 55 H N 0.262 119.168 119.070 -0.272 0.000 2.556 55 H HA 0.075 4.632 4.556 0.001 0.000 0.268 55 H C 0.113 175.344 175.328 -0.162 0.000 0.996 55 H CA -0.126 55.812 56.048 -0.183 0.000 1.157 55 H CB 0.200 29.896 29.762 -0.110 0.000 1.355 55 H HN 0.111 nan 8.280 nan 0.000 0.597 56 K N 0.398 120.739 120.400 -0.098 0.000 3.016 56 K HA -0.184 4.137 4.320 0.001 0.000 0.262 56 K C 0.891 177.501 176.600 0.016 0.000 1.043 56 K CA 0.627 56.876 56.287 -0.064 0.000 0.761 56 K CB -1.379 31.074 32.500 -0.078 0.000 1.230 56 K HN 0.445 nan 8.250 nan 0.000 0.485 57 S N -1.490 114.238 115.700 0.048 0.000 2.575 57 S HA 0.221 4.692 4.470 0.001 0.000 0.215 57 S C 0.320 174.970 174.600 0.083 0.000 0.966 57 S CA -0.257 57.981 58.200 0.065 0.000 0.911 57 S CB 0.742 63.992 63.200 0.084 0.000 0.780 57 S HN 0.196 nan 8.310 nan 0.000 0.514 58 S N 0.089 115.866 115.700 0.128 0.000 2.552 58 S HA 0.701 5.172 4.470 0.001 0.000 0.272 58 S C -0.783 173.952 174.600 0.224 0.000 1.150 58 S CA -0.610 57.681 58.200 0.152 0.000 0.849 58 S CB 1.608 64.909 63.200 0.168 0.000 1.113 58 S HN 0.602 nan 8.310 nan 0.000 0.458 59 A N 2.992 125.875 122.820 0.105 0.000 2.322 59 A HA 0.744 5.065 4.320 0.001 0.000 0.269 59 A C -2.495 174.978 177.584 -0.186 0.000 1.094 59 A CA -1.485 50.569 52.037 0.028 0.000 0.807 59 A CB -0.398 18.585 19.000 -0.030 0.000 1.047 59 A HN 0.503 nan 8.150 nan 0.000 0.487 60 P HA 0.084 nan 4.420 nan 0.000 0.268 60 P C 0.066 176.975 177.300 -0.652 0.000 1.204 60 P CA 0.020 62.502 63.100 -1.030 0.000 0.768 60 P CB 0.710 31.811 31.700 -0.997 0.000 0.842 61 K N 1.708 121.667 120.400 -0.735 0.000 2.211 61 K HA -0.087 4.233 4.320 0.001 0.000 0.204 61 K C 0.760 176.959 176.600 -0.670 0.000 1.047 61 K CA 1.171 57.085 56.287 -0.622 0.000 0.935 61 K CB 0.047 32.166 32.500 -0.636 0.000 0.728 61 K HN 0.427 nan 8.250 nan 0.000 0.452 62 R N -0.780 119.189 120.500 -0.884 0.000 2.643 62 R HA 0.202 4.543 4.340 0.001 0.000 0.269 62 R C -1.344 174.660 176.300 -0.493 0.000 1.037 62 R CA -0.503 55.241 56.100 -0.592 0.000 0.894 62 R CB 2.018 32.008 30.300 -0.517 0.000 1.238 62 R HN -0.162 nan 8.270 nan 0.000 0.459 63 S N 2.714 118.213 115.700 -0.336 0.000 2.620 63 S HA 0.490 4.961 4.470 0.001 0.000 0.244 63 S C -0.842 173.638 174.600 -0.201 0.000 1.192 63 S CA -0.591 57.465 58.200 -0.239 0.000 1.148 63 S CB 0.047 63.140 63.200 -0.178 0.000 1.106 63 S HN 0.466 nan 8.310 nan 0.000 0.474 64 I N 5.487 125.924 120.570 -0.222 0.000 2.312 64 I HA 0.371 4.542 4.170 0.001 0.000 0.290 64 I C -2.317 173.737 176.117 -0.105 0.000 1.008 64 I CA -2.397 58.787 61.300 -0.194 0.000 1.226 64 I CB 1.645 39.458 38.000 -0.311 0.000 1.371 64 I HN 0.345 nan 8.210 nan 0.000 0.468 65 P HA 0.132 nan 4.420 nan 0.000 0.271 65 P C 0.731 178.018 177.300 -0.021 0.000 1.220 65 P CA -0.114 62.971 63.100 -0.024 0.000 0.768 65 P CB 0.726 32.421 31.700 -0.007 0.000 0.848 66 L N 3.151 124.372 121.223 -0.004 0.000 2.141 66 L HA -0.174 4.167 4.340 0.001 0.000 0.209 66 L C 2.124 179.025 176.870 0.051 0.000 1.094 66 L CA 1.469 56.294 54.840 -0.024 0.000 0.763 66 L CB -0.710 41.368 42.059 0.031 0.000 0.908 66 L HN 0.502 nan 8.230 nan 0.000 0.437 67 E N 0.119 120.382 120.200 0.105 0.000 2.333 67 E HA -0.178 4.173 4.350 0.001 0.000 0.198 67 E C 1.850 178.528 176.600 0.130 0.000 1.007 67 E CA 1.300 57.786 56.400 0.143 0.000 0.845 67 E CB -0.184 29.570 29.700 0.091 0.000 0.766 67 E HN 0.487 nan 8.360 nan 0.000 0.507 68 S N -0.244 115.507 115.700 0.084 0.000 2.548 68 S HA 0.108 4.579 4.470 0.001 0.000 0.215 68 S C 0.655 175.335 174.600 0.133 0.000 0.976 68 S CA -0.499 57.760 58.200 0.099 0.000 0.908 68 S CB -0.191 63.046 63.200 0.061 0.000 0.781 68 S HN 0.264 nan 8.310 nan 0.000 0.519 69 C N 3.836 123.172 119.300 0.060 0.000 2.322 69 C HA 0.469 4.930 4.460 0.001 0.000 0.343 69 C C 1.478 176.538 174.990 0.115 0.000 1.190 69 C CA -1.088 57.926 59.018 -0.007 0.000 1.704 69 C CB -1.855 25.733 27.740 -0.255 0.000 2.293 69 C HN 0.712 nan 8.230 nan 0.000 0.523 70 F N 1.744 121.784 119.950 0.150 0.000 2.367 70 F HA 0.131 4.658 4.527 0.001 0.000 0.298 70 F C 0.745 176.680 175.800 0.224 0.000 1.094 70 F CA 0.523 58.639 58.000 0.193 0.000 1.409 70 F CB -0.138 38.971 39.000 0.181 0.000 1.064 70 F HN 0.571 nan 8.300 nan 0.000 0.528 71 N N 0.316 118.742 118.700 -0.457 0.000 2.308 71 N HA 0.406 5.147 4.740 0.001 0.000 0.283 71 N C -1.926 173.543 175.510 -0.069 0.000 1.105 71 N CA -0.554 52.347 53.050 -0.248 0.000 0.840 71 N CB 2.427 40.638 38.487 -0.460 0.000 1.633 71 N HN 0.075 nan 8.380 nan 0.000 0.476 72 I N 2.116 122.715 120.570 0.048 0.000 2.499 72 I HA 0.396 4.567 4.170 0.001 0.000 0.288 72 I C -0.741 175.526 176.117 0.250 0.000 1.048 72 I CA -0.785 60.592 61.300 0.129 0.000 1.062 72 I CB 1.938 39.967 38.000 0.048 0.000 1.238 72 I HN 0.397 nan 8.210 nan 0.000 0.426 73 N N 4.699 123.544 118.700 0.241 0.000 2.455 73 N HA 0.453 5.194 4.740 0.001 0.000 0.278 73 N C -1.240 174.276 175.510 0.010 0.000 1.291 73 N CA -0.841 52.276 53.050 0.112 0.000 0.780 73 N CB 2.942 41.412 38.487 -0.029 0.000 1.520 73 N HN 0.427 nan 8.380 nan 0.000 0.486 74 K N 1.587 121.868 120.400 -0.200 0.000 2.183 74 K HA 0.469 4.790 4.320 0.001 0.000 0.274 74 K C -0.076 176.456 176.600 -0.114 0.000 1.009 74 K CA -0.555 55.611 56.287 -0.201 0.000 0.888 74 K CB 1.554 33.849 32.500 -0.342 0.000 1.078 74 K HN 0.282 nan 8.250 nan 0.000 0.459 75 R N 0.609 121.073 120.500 -0.061 0.000 2.987 75 R HA 0.788 5.128 4.340 0.001 0.000 0.248 75 R C -1.251 175.022 176.300 -0.045 0.000 1.264 75 R CA -1.078 55.004 56.100 -0.030 0.000 1.026 75 R CB 2.072 32.386 30.300 0.023 0.000 1.286 75 R HN 0.739 nan 8.270 nan 0.000 0.483 76 A N 0.599 123.399 122.820 -0.032 0.000 2.594 76 A HA 0.511 4.831 4.320 0.001 0.000 0.296 76 A C -1.768 175.789 177.584 -0.045 0.000 1.056 76 A CA -0.716 51.278 52.037 -0.071 0.000 0.693 76 A CB 1.480 20.416 19.000 -0.107 0.000 1.278 76 A HN 0.739 nan 8.150 nan 0.000 0.408 77 D N -0.483 119.880 120.400 -0.061 0.000 2.798 77 D HA 0.538 5.179 4.640 0.001 0.000 0.308 77 D C 1.071 177.338 176.300 -0.055 0.000 1.187 77 D CA 0.289 54.263 54.000 -0.044 0.000 1.033 77 D CB 0.219 41.003 40.800 -0.027 0.000 1.445 77 D HN 0.620 nan 8.370 nan 0.000 0.550 78 S N -1.081 114.594 115.700 -0.041 0.000 2.442 78 S HA -0.128 4.343 4.470 0.001 0.000 0.236 78 S C 1.349 175.922 174.600 -0.045 0.000 1.007 78 S CA 0.855 59.033 58.200 -0.038 0.000 0.965 78 S CB -0.267 62.919 63.200 -0.024 0.000 0.773 78 S HN 0.302 nan 8.310 nan 0.000 0.504 79 K N 1.779 122.149 120.400 -0.051 0.000 2.141 79 K HA 0.302 4.622 4.320 0.001 0.000 0.202 79 K C 0.035 176.593 176.600 -0.069 0.000 1.045 79 K CA 0.571 56.825 56.287 -0.055 0.000 0.971 79 K CB 0.001 32.468 32.500 -0.055 0.000 0.795 79 K HN 0.393 nan 8.250 nan 0.000 0.459 80 N N 1.059 119.708 118.700 -0.084 0.000 2.443 80 N HA 0.141 4.882 4.740 0.001 0.000 0.269 80 N C -0.168 175.245 175.510 -0.161 0.000 0.985 80 N CA -0.175 52.813 53.050 -0.104 0.000 0.921 80 N CB 1.777 40.204 38.487 -0.099 0.000 1.195 80 N HN -0.028 nan 8.380 nan 0.000 0.492 81 K N 0.522 120.763 120.400 -0.265 0.000 2.296 81 K HA -0.025 4.296 4.320 0.001 0.000 0.200 81 K C -0.303 175.847 176.600 -0.750 0.000 1.048 81 K CA 0.958 56.929 56.287 -0.527 0.000 0.966 81 K CB 0.042 32.124 32.500 -0.698 0.000 0.754 81 K HN 0.559 nan 8.250 nan 0.000 0.466 82 H N 0.019 119.053 119.070 -0.060 0.000 2.380 82 H HA 0.270 4.826 4.556 0.001 0.000 0.231 82 H C -0.985 174.288 175.328 -0.092 0.000 1.415 82 H CA -0.423 55.584 56.048 -0.068 0.000 1.433 82 H CB 0.235 29.965 29.762 -0.055 0.000 1.544 82 H HN -0.119 nan 8.280 nan 0.000 0.503 83 L N 1.243 122.441 121.223 -0.041 0.000 2.399 83 L HA 0.512 4.853 4.340 0.001 0.000 0.266 83 L C -0.190 176.642 176.870 -0.063 0.000 1.114 83 L CA -1.073 53.721 54.840 -0.078 0.000 0.804 83 L CB 1.305 43.318 42.059 -0.076 0.000 1.146 83 L HN 0.225 nan 8.230 nan 0.000 0.451 84 V N 1.778 121.635 119.914 -0.095 0.000 2.419 84 V HA 0.574 4.695 4.120 0.001 0.000 0.287 84 V C -0.120 175.931 176.094 -0.072 0.000 1.017 84 V CA -0.542 61.739 62.300 -0.031 0.000 0.844 84 V CB 1.393 33.217 31.823 0.001 0.000 1.011 84 V HN 0.824 nan 8.190 nan 0.000 0.429 85 A N 5.704 128.515 122.820 -0.014 0.000 2.317 85 A HA 0.952 5.273 4.320 0.001 0.000 0.327 85 A C -1.086 176.443 177.584 -0.091 0.000 1.178 85 A CA -0.467 51.512 52.037 -0.096 0.000 0.817 85 A CB 1.008 20.021 19.000 0.022 0.000 1.189 85 A HN 0.655 nan 8.150 nan 0.000 0.489 86 L N 1.876 122.972 121.223 -0.211 0.000 2.329 86 L HA 0.492 4.833 4.340 0.001 0.000 0.279 86 L C -1.104 175.579 176.870 -0.312 0.000 1.014 86 L CA -0.050 54.706 54.840 -0.141 0.000 0.814 86 L CB 1.026 43.061 42.059 -0.039 0.000 1.257 86 L HN 0.610 nan 8.230 nan 0.000 0.424 87 Y N 0.912 121.110 120.300 -0.170 0.000 2.338 87 Y HA 0.554 5.105 4.550 0.001 0.000 0.328 87 Y C 0.716 176.514 175.900 -0.169 0.000 0.965 87 Y CA -0.785 57.183 58.100 -0.219 0.000 1.208 87 Y CB 1.821 39.909 38.460 -0.620 0.000 1.132 87 Y HN 0.687 nan 8.280 nan 0.000 0.469 88 T N -1.251 113.457 114.554 0.257 0.000 2.893 88 T HA 0.303 4.654 4.350 0.001 0.000 0.279 88 T C 1.217 176.234 174.700 0.528 0.000 0.991 88 T CA -0.867 61.447 62.100 0.356 0.000 0.950 88 T CB 1.454 70.424 68.868 0.170 0.000 1.223 88 T HN 0.628 nan 8.240 nan 0.000 0.585 89 R N 0.029 120.731 120.500 0.336 0.000 2.189 89 R HA -0.054 4.287 4.340 0.001 0.000 0.218 89 R C 0.276 176.666 176.300 0.150 0.000 1.074 89 R CA 1.435 57.644 56.100 0.183 0.000 0.991 89 R CB -0.415 29.936 30.300 0.085 0.000 0.883 89 R HN 0.682 nan 8.270 nan 0.000 0.457 90 D N -0.108 120.384 120.400 0.153 0.000 2.441 90 D HA 0.043 4.684 4.640 0.001 0.000 0.210 90 D C 0.239 176.615 176.300 0.127 0.000 1.102 90 D CA 0.223 54.290 54.000 0.111 0.000 0.840 90 D CB 0.778 41.622 40.800 0.073 0.000 0.990 90 D HN 0.490 nan 8.370 nan 0.000 0.505 91 E N -0.382 119.919 120.200 0.168 0.000 2.442 91 E HA 0.172 4.522 4.350 0.001 0.000 0.278 91 E C -1.334 175.380 176.600 0.189 0.000 1.082 91 E CA -0.859 55.641 56.400 0.165 0.000 0.861 91 E CB 1.596 31.370 29.700 0.124 0.000 1.462 91 E HN -0.043 nan 8.360 nan 0.000 0.458 92 H N 0.893 119.977 119.070 0.023 0.000 2.762 92 H HA 0.378 4.934 4.556 0.001 0.000 0.310 92 H C -1.988 173.283 175.328 -0.095 0.000 1.004 92 H CA -0.736 55.211 56.048 -0.168 0.000 1.267 92 H CB 0.628 30.290 29.762 -0.166 0.000 1.437 92 H HN 0.463 nan 8.280 nan 0.000 0.498 93 F N 4.791 124.431 119.950 -0.516 0.000 2.404 93 F HA 0.597 5.125 4.527 0.002 0.000 0.354 93 F C -0.957 174.520 175.800 -0.539 0.000 1.122 93 F CA -0.340 57.405 58.000 -0.424 0.000 1.080 93 F CB 0.789 39.676 39.000 -0.188 0.000 1.131 93 F HN 0.623 nan 8.300 nan 0.000 0.471 94 A N 7.204 129.416 122.820 -1.012 0.000 2.356 94 A HA 0.843 5.164 4.320 0.001 0.000 0.323 94 A C -1.091 176.026 177.584 -0.777 0.000 1.119 94 A CA -0.773 50.822 52.037 -0.736 0.000 0.790 94 A CB 1.172 19.830 19.000 -0.570 0.000 1.273 94 A HN 0.846 nan 8.150 nan 0.000 0.452 95 I N -1.336 118.902 120.570 -0.553 0.000 2.533 95 I HA 0.786 4.957 4.170 0.001 0.000 0.290 95 I C -0.174 175.678 176.117 -0.441 0.000 1.056 95 I CA -0.940 59.994 61.300 -0.611 0.000 1.057 95 I CB 2.198 39.675 38.000 -0.871 0.000 1.240 95 I HN 0.610 nan 8.210 nan 0.000 0.423 96 A N 5.019 127.612 122.820 -0.378 0.000 2.294 96 A HA 0.820 5.141 4.320 0.001 0.000 0.316 96 A C 0.406 177.863 177.584 -0.211 0.000 1.359 96 A CA -0.290 51.606 52.037 -0.235 0.000 0.956 96 A CB 0.197 19.094 19.000 -0.172 0.000 1.155 96 A HN 1.068 nan 8.150 nan 0.000 0.544 97 A N 2.167 124.898 122.820 -0.148 0.000 2.287 97 A HA 0.502 4.823 4.320 0.001 0.000 0.273 97 A C 0.831 178.404 177.584 -0.018 0.000 1.091 97 A CA 0.143 52.118 52.037 -0.102 0.000 0.817 97 A CB 0.283 19.253 19.000 -0.049 0.000 1.069 97 A HN 0.862 nan 8.150 nan 0.000 0.492 98 D N -0.940 119.436 120.400 -0.040 0.000 2.339 98 D HA 0.130 4.771 4.640 0.001 0.000 0.217 98 D C 0.295 176.500 176.300 -0.159 0.000 1.050 98 D CA 0.783 54.766 54.000 -0.028 0.000 0.856 98 D CB -0.170 40.623 40.800 -0.012 0.000 0.922 98 D HN 0.577 nan 8.370 nan 0.000 0.518 99 S N -2.054 113.415 115.700 -0.385 0.000 2.611 99 S HA 0.232 4.703 4.470 0.001 0.000 0.268 99 S C 0.505 174.635 174.600 -0.782 0.000 1.156 99 S CA -0.720 57.043 58.200 -0.728 0.000 0.817 99 S CB 1.501 64.525 63.200 -0.293 0.000 1.122 99 S HN -0.062 nan 8.310 nan 0.000 0.466 100 E N 0.598 120.410 120.200 -0.648 0.000 2.106 100 E HA -0.056 4.295 4.350 0.001 0.000 0.192 100 E C 1.984 178.526 176.600 -0.098 0.000 0.984 100 E CA 1.299 57.585 56.400 -0.189 0.000 0.806 100 E CB -0.469 29.209 29.700 -0.036 0.000 0.750 100 E HN 0.737 nan 8.360 nan 0.000 0.458 101 A N 1.254 124.011 122.820 -0.106 0.000 1.877 101 A HA -0.246 4.075 4.320 0.001 0.000 0.216 101 A C 2.093 179.666 177.584 -0.018 0.000 1.186 101 A CA 1.740 53.748 52.037 -0.049 0.000 0.620 101 A CB -0.615 18.357 19.000 -0.048 0.000 0.822 101 A HN 0.449 nan 8.150 nan 0.000 0.443 102 E N -0.648 119.538 120.200 -0.023 0.000 2.072 102 E HA -0.251 4.100 4.350 0.001 0.000 0.191 102 E C 2.225 178.916 176.600 0.152 0.000 0.985 102 E CA 1.179 57.621 56.400 0.069 0.000 0.801 102 E CB -0.190 29.549 29.700 0.064 0.000 0.750 102 E HN 0.741 nan 8.360 nan 0.000 0.452 103 Q N 0.471 120.311 119.800 0.066 0.000 2.096 103 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 103 Q C 1.623 177.712 176.000 0.149 0.000 0.982 103 Q CA 2.161 58.023 55.803 0.098 0.000 0.850 103 Q CB -0.126 28.648 28.738 0.061 0.000 0.901 103 Q HN 0.247 nan 8.270 nan 0.000 0.422 104 D N -0.736 119.723 120.400 0.097 0.000 2.149 104 D HA -0.103 4.538 4.640 0.001 0.000 0.201 104 D C 1.944 178.332 176.300 0.146 0.000 0.972 104 D CA 1.239 55.318 54.000 0.132 0.000 0.835 104 D CB -0.131 40.708 40.800 0.065 0.000 0.966 104 D HN 0.168 nan 8.370 nan 0.000 0.476 105 S N -1.228 114.513 115.700 0.068 0.000 2.348 105 S HA -0.154 4.317 4.470 0.001 0.000 0.221 105 S C 1.742 176.285 174.600 -0.094 0.000 1.033 105 S CA 1.352 59.523 58.200 -0.048 0.000 1.010 105 S CB -0.528 62.593 63.200 -0.130 0.000 0.891 105 S HN 0.491 nan 8.310 nan 0.000 0.442 106 W N 0.482 121.776 121.300 -0.009 0.000 2.355 106 W HA -0.079 4.582 4.660 0.002 0.000 0.309 106 W C 2.309 178.834 176.519 0.011 0.000 1.206 106 W CA 1.239 58.567 57.345 -0.028 0.000 1.284 106 W CB -0.981 28.435 29.460 -0.073 0.000 1.145 106 W HN 0.482 nan 8.180 nan 0.000 0.502 107 Y N 1.295 121.694 120.300 0.164 0.000 2.114 107 Y HA -0.357 4.194 4.550 0.002 0.000 0.282 107 Y C 2.417 178.346 175.900 0.048 0.000 1.165 107 Y CA 2.181 60.333 58.100 0.087 0.000 1.148 107 Y CB -0.644 37.849 38.460 0.055 0.000 0.972 107 Y HN -0.087 nan 8.280 nan 0.000 0.504 108 Q N 0.247 120.053 119.800 0.010 0.000 2.079 108 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 108 Q C 2.603 178.526 176.000 -0.129 0.000 0.974 108 Q CA 1.394 57.137 55.803 -0.100 0.000 0.840 108 Q CB -0.989 27.745 28.738 -0.007 0.000 0.898 108 Q HN 0.634 nan 8.270 nan 0.000 0.430 109 A N 1.071 123.821 122.820 -0.116 0.000 1.883 109 A HA -0.164 4.157 4.320 0.001 0.000 0.217 109 A C 2.313 179.849 177.584 -0.080 0.000 1.186 109 A CA 1.271 53.227 52.037 -0.134 0.000 0.624 109 A CB -0.878 17.975 19.000 -0.246 0.000 0.822 109 A HN 0.312 nan 8.150 nan 0.000 0.444 110 L N -0.626 120.570 121.223 -0.045 0.000 2.013 110 L HA -0.239 4.101 4.340 0.001 0.000 0.212 110 L C 2.566 179.415 176.870 -0.035 0.000 1.073 110 L CA 1.501 56.329 54.840 -0.019 0.000 0.753 110 L CB -0.555 41.501 42.059 -0.005 0.000 0.890 110 L HN 0.397 nan 8.230 nan 0.000 0.432 111 L N -0.947 120.194 121.223 -0.135 0.000 2.201 111 L HA -0.206 4.135 4.340 0.001 0.000 0.212 111 L C 2.612 179.447 176.870 -0.058 0.000 1.105 111 L CA 0.917 55.698 54.840 -0.099 0.000 0.775 111 L CB -0.550 41.362 42.059 -0.245 0.000 0.913 111 L HN 0.393 nan 8.230 nan 0.000 0.440 112 Q N 0.636 120.394 119.800 -0.070 0.000 2.226 112 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 112 Q C 1.922 177.906 176.000 -0.027 0.000 0.975 112 Q CA 1.238 57.009 55.803 -0.053 0.000 0.866 112 Q CB 0.179 28.879 28.738 -0.062 0.000 0.915 112 Q HN 0.587 nan 8.270 nan 0.000 0.440 113 L N -1.121 120.101 121.223 -0.001 0.000 2.609 113 L HA 0.216 4.557 4.340 0.001 0.000 0.230 113 L C 0.968 177.881 176.870 0.072 0.000 1.087 113 L CA -0.349 54.506 54.840 0.024 0.000 0.874 113 L CB 0.046 42.121 42.059 0.026 0.000 1.114 113 L HN 0.185 nan 8.230 nan 0.000 0.488 160 F N 1.731 121.694 119.950 0.022 0.000 2.425 160 F HA 0.505 5.033 4.527 0.002 0.000 0.331 160 F C 1.414 177.174 175.800 -0.067 0.000 1.085 160 F CA -0.613 57.373 58.000 -0.023 0.000 1.028 160 F CB 1.553 40.539 39.000 -0.023 0.000 1.177 160 F HN 0.339 nan 8.300 nan 0.000 0.487 161 K N 0.509 120.977 120.400 0.113 0.000 2.025 161 K HA -0.022 4.298 4.320 0.001 0.000 0.207 161 K C 0.073 176.610 176.600 -0.105 0.000 1.049 161 K CA 1.170 57.459 56.287 0.004 0.000 0.933 161 K CB 0.094 32.594 32.500 0.001 0.000 0.714 161 K HN 0.529 nan 8.250 nan 0.000 0.438 162 E N 0.194 120.277 120.200 -0.196 0.000 2.343 162 E HA 0.391 4.742 4.350 0.001 0.000 0.270 162 E C -1.248 174.953 176.600 -0.666 0.000 0.895 162 E CA -0.698 55.350 56.400 -0.587 0.000 0.767 162 E CB 2.732 31.868 29.700 -0.940 0.000 1.248 162 E HN -0.237 nan 8.360 nan 0.000 0.440 163 V N 1.858 121.178 119.914 -0.990 0.000 2.668 163 V HA 0.420 4.541 4.120 0.001 0.000 0.304 163 V C -1.154 174.338 176.094 -1.003 0.000 1.071 163 V CA -0.809 60.974 62.300 -0.863 0.000 0.894 163 V CB 1.977 33.241 31.823 -0.932 0.000 1.008 163 V HN 0.513 nan 8.190 nan 0.000 0.425 164 W N 2.885 123.981 121.300 -0.339 0.000 2.785 164 W HA 0.514 5.174 4.660 0.001 0.000 0.333 164 W C -0.264 176.220 176.519 -0.060 0.000 1.062 164 W CA -0.703 56.532 57.345 -0.183 0.000 1.233 164 W CB 2.215 31.587 29.460 -0.148 0.000 1.413 164 W HN 0.547 nan 8.180 nan 0.000 0.489 165 Q N 2.659 122.600 119.800 0.235 0.000 2.296 165 Q HA 0.425 4.766 4.340 0.001 0.000 0.257 165 Q C -0.489 175.623 176.000 0.185 0.000 0.942 165 Q CA -0.078 55.852 55.803 0.212 0.000 0.939 165 Q CB 1.283 30.117 28.738 0.160 0.000 1.198 165 Q HN 0.408 nan 8.270 nan 0.000 0.429 166 V N 1.374 121.417 119.914 0.214 0.000 3.126 166 V HA 0.642 4.763 4.120 0.001 0.000 0.314 166 V C -0.541 175.665 176.094 0.188 0.000 1.138 166 V CA -1.067 61.346 62.300 0.189 0.000 1.034 166 V CB 1.899 33.855 31.823 0.221 0.000 1.075 166 V HN 0.753 nan 8.190 nan 0.000 0.442 167 I N 2.411 123.079 120.570 0.163 0.000 2.412 167 I HA 0.344 4.515 4.170 0.001 0.000 0.279 167 I C -0.284 175.931 176.117 0.164 0.000 1.063 167 I CA -0.289 61.108 61.300 0.161 0.000 1.193 167 I CB 1.129 39.208 38.000 0.132 0.000 1.370 167 I HN 0.463 nan 8.210 nan 0.000 0.479 168 L N 6.775 128.075 121.223 0.128 0.000 2.530 168 L HA 0.107 4.448 4.340 0.001 0.000 0.273 168 L C 0.619 177.551 176.870 0.104 0.000 1.141 168 L CA 0.050 54.913 54.840 0.038 0.000 0.905 168 L CB 0.015 41.941 42.059 -0.222 0.000 1.202 168 L HN 0.468 nan 8.230 nan 0.000 0.473 169 K N 5.968 126.463 120.400 0.160 0.000 2.138 169 K HA 0.211 4.532 4.320 0.001 0.000 0.251 169 K C -1.488 175.168 176.600 0.092 0.000 1.015 169 K CA -1.696 54.676 56.287 0.142 0.000 0.917 169 K CB 0.481 33.086 32.500 0.176 0.000 1.021 169 K HN 0.298 nan 8.250 nan 0.000 0.485 170 P HA -0.006 nan 4.420 nan 0.000 0.249 170 P C -0.515 176.779 177.300 -0.009 0.000 1.241 170 P CA 0.418 63.532 63.100 0.022 0.000 0.781 170 P CB 0.335 32.042 31.700 0.012 0.000 1.088 171 K N 0.354 120.743 120.400 -0.018 0.000 2.319 171 K HA 0.332 4.653 4.320 0.001 0.000 0.265 171 K C 1.452 178.047 176.600 -0.008 0.000 1.000 171 K CA 0.184 56.423 56.287 -0.079 0.000 0.943 171 K CB -0.138 32.222 32.500 -0.232 0.000 0.950 171 K HN -0.011 nan 8.250 nan 0.000 0.485 172 G N 1.584 110.357 108.800 -0.045 0.000 2.684 172 G HA2 -0.349 3.611 3.960 0.001 0.000 0.332 172 G HA3 -0.349 3.611 3.960 0.001 0.000 0.332 172 G C 0.679 175.508 174.900 -0.118 0.000 1.306 172 G CA 0.401 45.470 45.100 -0.050 0.000 1.002 172 G HN 0.467 nan 8.290 nan 0.000 0.545 173 L N 2.950 124.015 121.223 -0.264 0.000 2.450 173 L HA 0.123 4.464 4.340 0.001 0.000 0.224 173 L C 3.098 179.836 176.870 -0.220 0.000 1.149 173 L CA 2.302 56.893 54.840 -0.415 0.000 0.816 173 L CB -1.310 40.120 42.059 -1.048 0.000 0.932 173 L HN 0.757 nan 8.230 nan 0.000 0.449 174 G N -1.282 107.470 108.800 -0.080 0.000 2.480 174 G HA2 -0.354 3.607 3.960 0.001 0.000 0.216 174 G HA3 -0.354 3.607 3.960 0.001 0.000 0.216 174 G C 1.558 176.465 174.900 0.012 0.000 1.200 174 G CA 0.810 45.934 45.100 0.040 0.000 0.782 174 G HN 0.373 nan 8.290 nan 0.000 0.554 175 Q N 0.478 120.271 119.800 -0.011 0.000 2.083 175 Q HA -0.058 4.283 4.340 0.001 0.000 0.198 175 Q C 2.764 178.757 176.000 -0.013 0.000 0.969 175 Q CA 2.221 58.019 55.803 -0.009 0.000 0.838 175 Q CB -0.652 28.073 28.738 -0.021 0.000 0.900 175 Q HN 0.548 nan 8.270 nan 0.000 0.436 176 T N -1.999 112.534 114.554 -0.035 0.000 2.915 176 T HA -0.025 4.325 4.350 0.001 0.000 0.269 176 T C 1.301 175.994 174.700 -0.011 0.000 1.071 176 T CA 0.911 62.992 62.100 -0.032 0.000 1.132 176 T CB 0.018 68.853 68.868 -0.056 0.000 0.878 176 T HN 0.039 nan 8.240 nan 0.000 0.479 177 K N 1.107 121.507 120.400 0.000 0.000 2.358 177 K HA 0.224 4.545 4.320 0.001 0.000 0.200 177 K C 0.512 177.146 176.600 0.058 0.000 1.030 177 K CA -0.157 56.155 56.287 0.042 0.000 1.097 177 K CB -0.229 32.323 32.500 0.087 0.000 0.862 177 K HN 0.558 nan 8.250 nan 0.000 0.534 178 N N 1.411 120.138 118.700 0.044 0.000 2.714 178 N HA -0.190 4.551 4.740 0.001 0.000 0.253 178 N C -1.247 174.310 175.510 0.078 0.000 1.024 178 N CA 0.174 53.258 53.050 0.057 0.000 0.726 178 N CB -0.867 37.655 38.487 0.058 0.000 0.908 178 N HN 0.153 nan 8.380 nan 0.000 0.542 179 L N 2.371 123.614 121.223 0.033 0.000 2.408 179 L HA 0.526 4.867 4.340 0.001 0.000 0.257 179 L C -0.346 176.474 176.870 -0.084 0.000 1.053 179 L CA -0.504 54.281 54.840 -0.091 0.000 0.922 179 L CB 0.756 42.591 42.059 -0.374 0.000 1.261 179 L HN 0.084 nan 8.230 nan 0.000 0.458 180 I N 1.030 121.688 120.570 0.147 0.000 2.892 180 I HA 0.893 5.063 4.170 0.001 0.000 0.306 180 I C 0.778 177.066 176.117 0.285 0.000 1.078 180 I CA -0.232 61.161 61.300 0.157 0.000 1.032 180 I CB 1.992 40.056 38.000 0.108 0.000 1.229 180 I HN 0.562 nan 8.210 nan 0.000 0.435 181 G N 3.751 112.681 108.800 0.216 0.000 2.475 181 G HA2 -0.114 3.847 3.960 0.001 0.000 0.223 181 G HA3 -0.114 3.847 3.960 0.001 0.000 0.223 181 G C -0.788 174.260 174.900 0.247 0.000 1.201 181 G CA -0.844 44.374 45.100 0.196 0.000 0.962 181 G HN 0.484 nan 8.290 nan 0.000 0.586 182 I N 1.673 122.338 120.570 0.158 0.000 2.322 182 I HA 0.588 4.759 4.170 0.001 0.000 0.292 182 I C -0.134 176.024 176.117 0.069 0.000 1.060 182 I CA -0.314 61.068 61.300 0.137 0.000 1.309 182 I CB -0.435 37.612 38.000 0.078 0.000 1.415 182 I HN 0.433 nan 8.210 nan 0.000 0.492 183 Y N 5.074 125.425 120.300 0.085 0.000 2.665 183 Y HA 0.619 5.170 4.550 0.001 0.000 0.336 183 Y C 0.172 176.164 175.900 0.152 0.000 1.085 183 Y CA -1.123 57.037 58.100 0.100 0.000 1.096 183 Y CB 1.512 40.010 38.460 0.063 0.000 1.301 183 Y HN 0.327 nan 8.280 nan 0.000 0.493 184 R N 1.393 122.090 120.500 0.329 0.000 2.393 184 R HA 0.441 4.782 4.340 0.001 0.000 0.315 184 R C -1.579 174.829 176.300 0.180 0.000 0.952 184 R CA -0.489 55.752 56.100 0.235 0.000 0.842 184 R CB 1.107 31.527 30.300 0.201 0.000 1.163 184 R HN 0.632 nan 8.270 nan 0.000 0.450 185 L N 4.443 125.775 121.223 0.181 0.000 2.342 185 L HA 0.347 4.687 4.340 0.001 0.000 0.285 185 L C -0.957 175.848 176.870 -0.108 0.000 1.095 185 L CA -0.349 54.511 54.840 0.034 0.000 0.843 185 L CB 0.235 42.401 42.059 0.179 0.000 1.201 185 L HN 0.713 nan 8.230 nan 0.000 0.445 186 C N 5.816 124.884 119.300 -0.387 0.000 2.251 186 C HA 0.452 4.913 4.460 0.001 0.000 0.323 186 C C 0.034 174.762 174.990 -0.437 0.000 1.241 186 C CA -1.016 57.585 59.018 -0.695 0.000 1.601 186 C CB 0.484 27.194 27.740 -1.716 0.000 2.251 186 C HN 0.634 nan 8.230 nan 0.000 0.488 187 L N 4.958 126.085 121.223 -0.159 0.000 2.295 187 L HA 0.712 5.053 4.340 0.001 0.000 0.285 187 L C 0.636 177.579 176.870 0.122 0.000 1.035 187 L CA 0.658 55.508 54.840 0.017 0.000 0.806 187 L CB 1.311 43.439 42.059 0.115 0.000 1.214 187 L HN 0.892 nan 8.230 nan 0.000 0.426 188 T N -0.113 114.519 114.554 0.131 0.000 2.768 188 T HA 0.352 4.703 4.350 0.001 0.000 0.268 188 T C 1.044 175.777 174.700 0.056 0.000 0.969 188 T CA 0.074 62.247 62.100 0.122 0.000 1.008 188 T CB 0.825 69.772 68.868 0.131 0.000 1.371 188 T HN 0.618 nan 8.240 nan 0.000 0.587 189 S N -0.012 115.708 115.700 0.034 0.000 2.489 189 S HA -0.005 4.466 4.470 0.001 0.000 0.228 189 S C 1.381 175.987 174.600 0.010 0.000 0.995 189 S CA 0.582 58.790 58.200 0.013 0.000 0.934 189 S CB -0.433 62.768 63.200 0.001 0.000 0.771 189 S HN 0.863 nan 8.310 nan 0.000 0.522 190 K N 0.658 121.069 120.400 0.019 0.000 2.521 190 K HA 0.156 4.477 4.320 0.001 0.000 0.213 190 K C 0.136 176.745 176.600 0.016 0.000 1.223 190 K CA 0.472 56.767 56.287 0.014 0.000 1.013 190 K CB 0.131 32.638 32.500 0.012 0.000 1.017 190 K HN 0.469 nan 8.250 nan 0.000 0.591 191 T N -1.445 113.124 114.554 0.025 0.000 2.841 191 T HA 0.721 5.072 4.350 0.001 0.000 0.296 191 T C -0.688 174.002 174.700 -0.017 0.000 1.166 191 T CA -0.796 61.311 62.100 0.011 0.000 1.007 191 T CB 1.773 70.659 68.868 0.029 0.000 1.253 191 T HN 0.057 nan 8.240 nan 0.000 0.511 192 I N 1.583 122.100 120.570 -0.088 0.000 2.478 192 I HA 0.468 4.639 4.170 0.001 0.000 0.287 192 I C -0.417 175.505 176.117 -0.325 0.000 1.042 192 I CA -0.695 60.477 61.300 -0.214 0.000 1.067 192 I CB 2.233 40.071 38.000 -0.269 0.000 1.233 192 I HN 0.681 nan 8.210 nan 0.000 0.431 193 S N 5.239 120.717 115.700 -0.369 0.000 2.578 193 S HA 0.634 5.105 4.470 0.001 0.000 0.301 193 S C -0.850 173.479 174.600 -0.451 0.000 1.091 193 S CA -0.446 57.562 58.200 -0.320 0.000 1.032 193 S CB 1.472 64.579 63.200 -0.156 0.000 1.064 193 S HN 0.263 nan 8.310 nan 0.000 0.508 194 F N 1.754 121.645 119.950 -0.099 0.000 2.325 194 F HA 0.419 4.947 4.527 0.001 0.000 0.369 194 F C -0.325 175.535 175.800 0.100 0.000 1.095 194 F CA -0.912 57.053 58.000 -0.059 0.000 1.082 194 F CB 1.037 39.891 39.000 -0.243 0.000 1.289 194 F HN 0.157 nan 8.300 nan 0.000 0.462 195 V N 4.354 124.427 119.914 0.265 0.000 2.347 195 V HA 0.255 4.376 4.120 0.001 0.000 0.280 195 V C 0.305 176.468 176.094 0.114 0.000 1.021 195 V CA -1.268 61.120 62.300 0.146 0.000 0.847 195 V CB 1.321 33.122 31.823 -0.036 0.000 0.990 195 V HN 0.554 nan 8.190 nan 0.000 0.444 196 K N 3.521 123.881 120.400 -0.066 0.000 2.436 196 K HA 0.211 4.532 4.320 0.001 0.000 0.275 196 K C -0.085 176.361 176.600 -0.257 0.000 0.999 196 K CA -0.589 55.362 56.287 -0.559 0.000 0.980 196 K CB 0.666 32.769 32.500 -0.661 0.000 0.919 196 K HN 0.525 nan 8.250 nan 0.000 0.484 197 L N 4.508 125.589 121.223 -0.237 0.000 2.506 197 L HA -0.112 4.229 4.340 0.001 0.000 0.281 197 L C 0.401 177.229 176.870 -0.069 0.000 1.228 197 L CA 1.165 55.964 54.840 -0.069 0.000 0.850 197 L CB -0.007 42.036 42.059 -0.027 0.000 1.110 197 L HN 1.014 nan 8.230 nan 0.000 0.496 198 N N 0.615 119.307 118.700 -0.013 0.000 2.936 198 N HA -0.195 4.545 4.740 0.001 0.000 0.236 198 N C -0.231 175.261 175.510 -0.029 0.000 0.930 198 N CA 1.270 54.314 53.050 -0.010 0.000 0.966 198 N CB -1.193 37.285 38.487 -0.014 0.000 1.090 198 N HN 0.579 nan 8.380 nan 0.000 0.592 199 S N -0.054 115.612 115.700 -0.056 0.000 2.651 199 S HA 0.418 4.889 4.470 0.001 0.000 0.291 199 S C 1.136 175.691 174.600 -0.074 0.000 1.141 199 S CA -0.579 57.588 58.200 -0.056 0.000 1.027 199 S CB 2.671 65.834 63.200 -0.061 0.000 1.043 199 S HN 0.183 nan 8.310 nan 0.000 0.530 200 E N 0.058 120.226 120.200 -0.055 0.000 2.465 200 E HA 0.341 4.692 4.350 0.001 0.000 0.209 200 E C 0.141 176.715 176.600 -0.043 0.000 0.951 200 E CA -0.086 56.272 56.400 -0.070 0.000 0.997 200 E CB 0.625 30.302 29.700 -0.039 0.000 1.025 200 E HN 0.684 nan 8.360 nan 0.000 0.500 201 A N 0.655 123.467 122.820 -0.014 0.000 2.320 201 A HA 0.781 5.102 4.320 0.001 0.000 0.334 201 A C -0.355 177.250 177.584 0.035 0.000 1.147 201 A CA -0.437 51.609 52.037 0.016 0.000 0.820 201 A CB 1.099 20.113 19.000 0.024 0.000 1.218 201 A HN 0.171 nan 8.150 nan 0.000 0.482 202 A N 0.579 123.435 122.820 0.060 0.000 2.401 202 A HA 0.553 4.874 4.320 0.001 0.000 0.259 202 A C 1.262 178.915 177.584 0.116 0.000 1.103 202 A CA 0.239 52.330 52.037 0.089 0.000 0.789 202 A CB 0.121 19.170 19.000 0.082 0.000 1.035 202 A HN 1.907 nan 8.150 nan 0.000 0.491 203 A N 2.162 125.089 122.820 0.178 0.000 1.872 203 A HA 0.358 4.679 4.320 0.001 0.000 0.214 203 A C 0.971 178.645 177.584 0.149 0.000 1.187 203 A CA 1.859 54.012 52.037 0.193 0.000 0.614 203 A CB -0.344 18.841 19.000 0.309 0.000 0.826 203 A HN 1.824 nan 8.150 nan 0.000 0.442 204 V N -0.971 119.035 119.914 0.153 0.000 3.048 204 V HA 0.533 4.654 4.120 0.001 0.000 0.303 204 V C -1.864 174.281 176.094 0.085 0.000 1.214 204 V CA -0.701 61.678 62.300 0.132 0.000 0.984 204 V CB 2.304 34.232 31.823 0.174 0.000 1.054 204 V HN 0.123 nan 8.190 nan 0.000 0.430 205 V N 6.701 126.654 119.914 0.064 0.000 2.448 205 V HA 0.592 4.713 4.120 0.001 0.000 0.295 205 V C -0.728 175.383 176.094 0.028 0.000 1.025 205 V CA -0.620 61.693 62.300 0.021 0.000 0.859 205 V CB 1.420 33.265 31.823 0.038 0.000 0.988 205 V HN 0.657 nan 8.190 nan 0.000 0.431 206 L N 4.492 125.706 121.223 -0.015 0.000 2.325 206 L HA 0.567 4.908 4.340 0.001 0.000 0.278 206 L C 0.160 177.030 176.870 0.001 0.000 1.023 206 L CA -0.329 54.519 54.840 0.014 0.000 0.811 206 L CB 1.820 43.884 42.059 0.008 0.000 1.249 206 L HN 0.557 nan 8.230 nan 0.000 0.431 207 Q N 2.735 122.548 119.800 0.020 0.000 2.259 207 Q HA 0.288 4.629 4.340 0.001 0.000 0.249 207 Q C 1.069 177.075 176.000 0.011 0.000 0.914 207 Q CA -0.320 55.493 55.803 0.015 0.000 0.904 207 Q CB 1.722 30.473 28.738 0.021 0.000 1.213 207 Q HN 0.596 nan 8.270 nan 0.000 0.428 208 L N 1.228 122.454 121.223 0.005 0.000 2.127 208 L HA -0.193 4.148 4.340 0.001 0.000 0.211 208 L C 2.094 178.968 176.870 0.006 0.000 1.089 208 L CA 1.162 56.004 54.840 0.002 0.000 0.757 208 L CB -0.199 41.860 42.059 -0.001 0.000 0.899 208 L HN 0.665 nan 8.230 nan 0.000 0.434 209 M N -0.525 119.080 119.600 0.009 0.000 2.279 209 M HA -0.171 4.309 4.480 0.001 0.000 0.264 209 M C 1.113 177.422 176.300 0.015 0.000 1.062 209 M CA 1.319 56.625 55.300 0.010 0.000 1.099 209 M CB -0.296 32.311 32.600 0.011 0.000 1.394 209 M HN 0.312 nan 8.290 nan 0.000 0.426 210 N N 0.445 119.158 118.700 0.020 0.000 2.322 210 N HA 0.212 4.953 4.740 0.001 0.000 0.194 210 N C -0.072 175.456 175.510 0.030 0.000 1.126 210 N CA 0.380 53.446 53.050 0.027 0.000 0.845 210 N CB 0.398 38.906 38.487 0.036 0.000 0.976 210 N HN 0.352 nan 8.380 nan 0.000 0.475 211 I N 1.317 121.901 120.570 0.023 0.000 2.291 211 I HA 0.168 4.339 4.170 0.001 0.000 0.292 211 I C 1.527 177.651 176.117 0.012 0.000 1.064 211 I CA -0.334 60.978 61.300 0.021 0.000 1.269 211 I CB 1.098 39.105 38.000 0.013 0.000 1.418 211 I HN -0.195 nan 8.210 nan 0.000 0.485 212 R N 5.195 125.704 120.500 0.015 0.000 2.081 212 R HA -0.039 4.302 4.340 0.001 0.000 0.235 212 R C 0.391 176.698 176.300 0.012 0.000 1.131 212 R CA 1.207 57.316 56.100 0.015 0.000 0.960 212 R CB 0.074 30.387 30.300 0.021 0.000 0.856 212 R HN 0.675 nan 8.270 nan 0.000 0.436 213 R N -1.351 119.148 120.500 -0.002 0.000 2.728 213 R HA 0.356 4.697 4.340 0.001 0.000 0.274 213 R C -1.485 174.723 176.300 -0.153 0.000 1.032 213 R CA -0.965 55.118 56.100 -0.028 0.000 0.866 213 R CB 0.978 31.290 30.300 0.020 0.000 1.263 213 R HN 0.149 nan 8.270 nan 0.000 0.475 214 C N -0.421 118.720 119.300 -0.265 0.000 2.994 214 C HA 1.030 5.491 4.460 0.001 0.000 0.305 214 C C 0.063 174.514 174.990 -0.898 0.000 1.251 214 C CA 0.155 58.789 59.018 -0.639 0.000 1.478 214 C CB 1.237 28.853 27.740 -0.206 0.000 1.922 214 C HN 1.275 nan 8.230 nan 0.000 0.472 215 G N 0.757 108.531 108.800 -1.710 0.000 2.548 215 G HA2 0.814 4.775 3.960 0.001 0.000 0.301 215 G HA3 0.814 4.775 3.960 0.001 0.000 0.301 215 G C -1.701 172.880 174.900 -0.532 0.000 1.349 215 G CA -0.191 44.189 45.100 -1.201 0.000 0.792 215 G HN 1.734 nan 8.290 nan 0.000 0.481 216 H N -1.788 117.175 119.070 -0.178 0.000 3.012 216 H HA 0.819 5.375 4.556 0.001 0.000 0.367 216 H C -1.869 173.602 175.328 0.237 0.000 1.211 216 H CA -0.804 55.334 56.048 0.149 0.000 1.139 216 H CB 1.633 31.482 29.762 0.145 0.000 1.838 216 H HN 0.720 nan 8.280 nan 0.000 0.550 217 S N 1.776 117.656 115.700 0.300 0.000 2.750 217 S HA 0.372 4.843 4.470 0.001 0.000 0.276 217 S C -0.422 174.392 174.600 0.356 0.000 1.165 217 S CA 0.178 58.502 58.200 0.207 0.000 1.047 217 S CB 0.206 63.553 63.200 0.245 0.000 1.056 217 S HN 0.888 nan 8.310 nan 0.000 0.481 218 E N 2.304 122.646 120.200 0.236 0.000 3.148 218 E HA -0.257 4.094 4.350 0.001 0.000 0.342 218 E C -0.317 176.403 176.600 0.201 0.000 1.461 218 E CA 1.421 57.959 56.400 0.229 0.000 1.588 218 E CB -0.898 28.982 29.700 0.300 0.000 1.798 218 E HN 0.779 nan 8.360 nan 0.000 0.512 219 N N 1.834 120.567 118.700 0.054 0.000 2.376 219 N HA 0.188 4.928 4.740 0.001 0.000 0.249 219 N C -0.850 174.467 175.510 -0.321 0.000 1.140 219 N CA 0.225 53.192 53.050 -0.138 0.000 0.870 219 N CB -0.093 38.255 38.487 -0.232 0.000 1.124 219 N HN 0.108 nan 8.380 nan 0.000 0.505 220 F N 0.421 120.515 119.950 0.240 0.000 2.561 220 F HA 0.599 5.126 4.527 0.001 0.000 0.321 220 F C -0.619 175.420 175.800 0.398 0.000 1.065 220 F CA -1.307 56.890 58.000 0.328 0.000 0.934 220 F CB 1.685 40.927 39.000 0.404 0.000 1.215 220 F HN -0.099 nan 8.300 nan 0.000 0.471 221 F N 4.014 124.183 119.950 0.364 0.000 2.574 221 F HA 0.649 5.177 4.527 0.001 0.000 0.313 221 F C -1.701 174.099 175.800 0.000 0.000 1.130 221 F CA -1.570 56.495 58.000 0.110 0.000 0.936 221 F CB 1.228 40.197 39.000 -0.051 0.000 1.219 221 F HN 0.350 nan 8.300 nan 0.000 0.445 222 F N 4.994 124.175 119.950 -1.281 0.000 2.579 222 F HA 0.887 5.414 4.527 0.001 0.000 0.324 222 F C -1.708 173.329 175.800 -1.272 0.000 1.058 222 F CA -1.441 55.709 58.000 -1.417 0.000 0.944 222 F CB 1.623 39.310 39.000 -2.189 0.000 1.245 222 F HN 0.303 nan 8.300 nan 0.000 0.477 223 I N 1.803 121.996 120.570 -0.628 0.000 2.500 223 I HA 0.238 4.409 4.170 0.001 0.000 0.286 223 I C -1.064 175.016 176.117 -0.061 0.000 1.063 223 I CA -0.501 60.592 61.300 -0.345 0.000 1.062 223 I CB 1.943 39.904 38.000 -0.065 0.000 1.223 223 I HN 0.781 nan 8.210 nan 0.000 0.435 224 E N 6.894 127.077 120.200 -0.029 0.000 2.174 224 E HA 0.521 4.872 4.350 0.001 0.000 0.282 224 E C -1.107 175.509 176.600 0.027 0.000 0.992 224 E CA -0.641 55.777 56.400 0.030 0.000 0.803 224 E CB 1.667 31.412 29.700 0.075 0.000 1.090 224 E HN 0.464 nan 8.360 nan 0.000 0.396 225 V N 1.616 121.550 119.914 0.034 0.000 2.667 225 V HA 0.769 4.890 4.120 0.001 0.000 0.308 225 V C 0.673 176.782 176.094 0.024 0.000 1.048 225 V CA -0.571 61.757 62.300 0.046 0.000 0.928 225 V CB 1.376 33.255 31.823 0.092 0.000 1.004 225 V HN 0.705 nan 8.190 nan 0.000 0.444 226 G N 2.165 110.980 108.800 0.025 0.000 2.621 226 G HA2 0.309 4.270 3.960 0.001 0.000 0.271 226 G HA3 0.309 4.270 3.960 0.001 0.000 0.271 226 G C 0.544 175.454 174.900 0.016 0.000 1.236 226 G CA -0.680 44.431 45.100 0.017 0.000 0.958 226 G HN 0.847 nan 8.290 nan 0.000 0.512 227 R N -0.528 119.979 120.500 0.011 0.000 2.152 227 R HA -0.098 4.242 4.340 0.001 0.000 0.232 227 R C 2.645 178.954 176.300 0.015 0.000 1.117 227 R CA 1.480 57.586 56.100 0.009 0.000 0.981 227 R CB -0.198 30.106 30.300 0.006 0.000 0.870 227 R HN 0.529 nan 8.270 nan 0.000 0.451 228 S N 0.159 115.870 115.700 0.018 0.000 2.607 228 S HA 0.163 4.634 4.470 0.001 0.000 0.224 228 S C 0.783 175.400 174.600 0.029 0.000 0.969 228 S CA -0.095 58.118 58.200 0.021 0.000 0.927 228 S CB 0.107 63.319 63.200 0.019 0.000 0.772 228 S HN 0.267 nan 8.310 nan 0.000 0.533 229 A N 0.819 123.661 122.820 0.035 0.000 2.304 229 A HA 0.613 4.934 4.320 0.001 0.000 0.271 229 A C 1.285 178.902 177.584 0.055 0.000 1.091 229 A CA -0.246 51.822 52.037 0.052 0.000 0.812 229 A CB 0.544 19.585 19.000 0.069 0.000 1.056 229 A HN 0.463 nan 8.150 nan 0.000 0.489 230 V N 1.576 121.531 119.914 0.068 0.000 2.594 230 V HA -0.169 3.952 4.120 0.001 0.000 0.253 230 V C 2.270 178.410 176.094 0.075 0.000 1.069 230 V CA 3.002 65.343 62.300 0.068 0.000 1.082 230 V CB -0.736 31.132 31.823 0.076 0.000 0.680 230 V HN 1.134 nan 8.190 nan 0.000 0.469 231 T N -2.507 112.105 114.554 0.097 0.000 3.129 231 T HA 0.460 4.811 4.350 0.001 0.000 0.251 231 T C 1.009 175.727 174.700 0.031 0.000 1.117 231 T CA 0.700 62.851 62.100 0.085 0.000 1.034 231 T CB -0.151 68.799 68.868 0.137 0.000 0.968 231 T HN 1.498 nan 8.240 nan 0.000 0.526 232 G N 2.404 111.221 108.800 0.028 0.000 2.796 232 G HA2 -0.044 3.917 3.960 0.001 0.000 0.571 232 G HA3 -0.044 3.917 3.960 0.001 0.000 0.571 232 G C -2.962 171.933 174.900 -0.008 0.000 1.370 232 G CA -0.666 44.439 45.100 0.007 0.000 0.856 232 G HN 0.427 nan 8.290 nan 0.000 0.538 233 P HA 0.529 nan 4.420 nan 0.000 0.271 233 P C 0.574 177.836 177.300 -0.062 0.000 1.218 233 P CA 1.181 64.265 63.100 -0.026 0.000 0.780 233 P CB 1.354 33.043 31.700 -0.018 0.000 0.901 234 G N 1.082 109.837 108.800 -0.076 0.000 2.336 234 G HA2 0.160 4.121 3.960 0.001 0.000 0.300 234 G HA3 0.160 4.121 3.960 0.001 0.000 0.300 234 G C -1.837 172.973 174.900 -0.150 0.000 1.375 234 G CA -0.696 44.327 45.100 -0.129 0.000 0.885 234 G HN 0.455 nan 8.290 nan 0.000 0.599 235 E N -0.890 119.219 120.200 -0.151 0.000 2.222 235 E HA 0.665 5.015 4.350 0.001 0.000 0.267 235 E C -1.422 175.038 176.600 -0.233 0.000 0.963 235 E CA -0.655 55.679 56.400 -0.109 0.000 0.837 235 E CB 2.179 31.910 29.700 0.051 0.000 1.183 235 E HN 0.197 nan 8.360 nan 0.000 0.403 236 F N 1.307 121.207 119.950 -0.084 0.000 2.496 236 F HA 0.325 4.852 4.527 0.001 0.000 0.341 236 F C -1.075 174.627 175.800 -0.164 0.000 1.134 236 F CA -0.714 57.242 58.000 -0.074 0.000 0.968 236 F CB 0.797 39.770 39.000 -0.044 0.000 1.205 236 F HN 0.368 nan 8.300 nan 0.000 0.436 237 W N 6.434 127.833 121.300 0.165 0.000 2.551 237 W HA 0.781 5.442 4.660 0.001 0.000 0.330 237 W C -0.367 176.250 176.519 0.164 0.000 1.063 237 W CA -0.754 56.678 57.345 0.144 0.000 1.222 237 W CB 1.627 31.123 29.460 0.061 0.000 1.349 237 W HN 0.300 nan 8.180 nan 0.000 0.536 238 M N 1.385 121.257 119.600 0.454 0.000 2.414 238 M HA 0.442 4.922 4.480 0.001 0.000 0.287 238 M C -1.393 175.142 176.300 0.392 0.000 1.181 238 M CA -0.957 54.557 55.300 0.357 0.000 0.933 238 M CB 2.241 34.994 32.600 0.255 0.000 1.732 238 M HN 0.504 nan 8.290 nan 0.000 0.486 239 Q N 2.191 122.150 119.800 0.266 0.000 2.227 239 Q HA 0.823 5.163 4.340 0.001 0.000 0.245 239 Q C -1.077 174.928 176.000 0.007 0.000 0.926 239 Q CA -0.736 55.085 55.803 0.031 0.000 0.895 239 Q CB 2.076 30.781 28.738 -0.056 0.000 1.230 239 Q HN 0.762 nan 8.270 nan 0.000 0.450 240 V N -0.847 119.015 119.914 -0.086 0.000 3.165 240 V HA 0.346 4.466 4.120 0.001 0.000 0.309 240 V C 0.137 176.189 176.094 -0.069 0.000 1.267 240 V CA -0.726 61.550 62.300 -0.039 0.000 1.067 240 V CB 1.450 33.253 31.823 -0.033 0.000 1.082 240 V HN 0.800 nan 8.190 nan 0.000 0.451 241 D N 1.666 122.048 120.400 -0.030 0.000 2.126 241 D HA -0.063 4.578 4.640 0.001 0.000 0.190 241 D C 0.354 176.625 176.300 -0.048 0.000 1.001 241 D CA 2.963 56.946 54.000 -0.028 0.000 0.841 241 D CB -0.088 40.710 40.800 -0.003 0.000 0.949 241 D HN 1.038 nan 8.370 nan 0.000 0.446 242 D N -3.577 116.796 120.400 -0.045 0.000 2.692 242 D HA 0.135 4.775 4.640 0.001 0.000 0.303 242 D C 0.581 176.871 176.300 -0.017 0.000 1.278 242 D CA -0.067 53.911 54.000 -0.037 0.000 0.852 242 D CB 0.476 41.263 40.800 -0.023 0.000 1.375 242 D HN -0.124 nan 8.370 nan 0.000 0.453 243 S N -0.813 114.898 115.700 0.017 0.000 2.419 243 S HA -0.154 4.317 4.470 0.001 0.000 0.233 243 S C 1.770 176.395 174.600 0.041 0.000 1.016 243 S CA 1.234 59.479 58.200 0.074 0.000 0.974 243 S CB -0.718 62.544 63.200 0.103 0.000 0.786 243 S HN 0.359 nan 8.310 nan 0.000 0.492 244 V N 1.555 121.471 119.914 0.003 0.000 2.270 244 V HA -0.110 4.011 4.120 0.001 0.000 0.245 244 V C 2.644 178.703 176.094 -0.058 0.000 1.043 244 V CA 1.678 63.965 62.300 -0.023 0.000 1.014 244 V CB -0.857 30.951 31.823 -0.025 0.000 0.645 244 V HN 0.547 nan 8.190 nan 0.000 0.447 245 V N 0.313 120.196 119.914 -0.053 0.000 2.515 245 V HA -0.167 3.953 4.120 0.001 0.000 0.250 245 V C 2.480 178.463 176.094 -0.187 0.000 1.058 245 V CA 2.170 64.424 62.300 -0.075 0.000 1.064 245 V CB -0.445 31.367 31.823 -0.018 0.000 0.675 245 V HN 0.476 nan 8.190 nan 0.000 0.461 246 A N -0.692 122.044 122.820 -0.140 0.000 1.933 246 A HA -0.272 4.048 4.320 0.001 0.000 0.218 246 A C 2.251 179.634 177.584 -0.336 0.000 1.175 246 A CA 2.035 53.982 52.037 -0.150 0.000 0.628 246 A CB -0.622 18.427 19.000 0.081 0.000 0.814 246 A HN 0.724 nan 8.150 nan 0.000 0.444 247 Q N -0.458 119.119 119.800 -0.371 0.000 2.123 247 Q HA -0.204 4.137 4.340 0.001 0.000 0.199 247 Q C 1.960 177.737 176.000 -0.371 0.000 0.966 247 Q CA 1.729 57.170 55.803 -0.603 0.000 0.845 247 Q CB -0.220 28.336 28.738 -0.303 0.000 0.907 247 Q HN 0.753 nan 8.270 nan 0.000 0.439 248 N N -0.664 117.875 118.700 -0.269 0.000 2.216 248 N HA -0.098 4.643 4.740 0.001 0.000 0.183 248 N C 1.789 177.100 175.510 -0.332 0.000 1.017 248 N CA 1.213 54.144 53.050 -0.199 0.000 0.861 248 N CB 0.036 38.480 38.487 -0.072 0.000 0.986 248 N HN 0.222 nan 8.380 nan 0.000 0.428 249 M N -0.673 118.555 119.600 -0.619 0.000 2.080 249 M HA -0.212 4.269 4.480 0.001 0.000 0.260 249 M C 2.094 177.822 176.300 -0.953 0.000 1.068 249 M CA 1.606 56.174 55.300 -1.220 0.000 1.109 249 M CB -0.593 30.989 32.600 -1.696 0.000 1.342 249 M HN 0.395 nan 8.290 nan 0.000 0.405 250 H N 0.709 119.340 119.070 -0.730 0.000 2.270 250 H HA -0.129 4.428 4.556 0.001 0.000 0.299 250 H C 1.710 176.911 175.328 -0.213 0.000 1.077 250 H CA 2.294 58.159 56.048 -0.305 0.000 1.294 250 H CB -0.232 29.411 29.762 -0.198 0.000 1.371 250 H HN 0.387 nan 8.280 nan 0.000 0.491 251 E N -0.850 119.077 120.200 -0.456 0.000 2.085 251 E HA -0.154 4.196 4.350 0.001 0.000 0.194 251 E C 2.172 178.622 176.600 -0.250 0.000 0.994 251 E CA 1.721 57.892 56.400 -0.383 0.000 0.801 251 E CB -0.066 29.501 29.700 -0.223 0.000 0.743 251 E HN 0.522 nan 8.360 nan 0.000 0.453 252 T N 1.186 115.628 114.554 -0.186 0.000 2.737 252 T HA -0.091 4.260 4.350 0.001 0.000 0.265 252 T C 1.999 176.659 174.700 -0.067 0.000 1.038 252 T CA 0.865 62.928 62.100 -0.062 0.000 1.144 252 T CB -0.138 68.801 68.868 0.117 0.000 0.866 252 T HN 0.099 nan 8.240 nan 0.000 0.434 253 I N 0.627 121.114 120.570 -0.138 0.000 2.315 253 I HA -0.093 4.078 4.170 0.001 0.000 0.248 253 I C 2.289 178.360 176.117 -0.076 0.000 1.117 253 I CA 0.646 61.897 61.300 -0.081 0.000 1.404 253 I CB -0.308 37.637 38.000 -0.092 0.000 1.071 253 I HN 0.157 nan 8.210 nan 0.000 0.419 254 L N 1.297 122.432 121.223 -0.148 0.000 2.017 254 L HA -0.226 4.115 4.340 0.001 0.000 0.208 254 L C 2.424 179.230 176.870 -0.106 0.000 1.073 254 L CA 2.030 56.783 54.840 -0.145 0.000 0.745 254 L CB -0.742 41.136 42.059 -0.302 0.000 0.894 254 L HN 0.173 nan 8.230 nan 0.000 0.432 255 E N 0.017 120.148 120.200 -0.116 0.000 2.153 255 E HA -0.171 4.180 4.350 0.001 0.000 0.194 255 E C 2.002 178.570 176.600 -0.052 0.000 0.988 255 E CA 1.500 57.853 56.400 -0.078 0.000 0.811 255 E CB -0.370 29.286 29.700 -0.074 0.000 0.746 255 E HN 0.560 nan 8.360 nan 0.000 0.466 256 A N -0.203 122.592 122.820 -0.042 0.000 2.014 256 A HA -0.032 4.289 4.320 0.001 0.000 0.218 256 A C 2.224 179.792 177.584 -0.026 0.000 1.163 256 A CA 1.315 53.338 52.037 -0.024 0.000 0.652 256 A CB -0.397 18.601 19.000 -0.003 0.000 0.808 256 A HN 0.345 nan 8.150 nan 0.000 0.449 257 M N -1.048 118.534 119.600 -0.030 0.000 2.123 257 M HA -0.082 4.399 4.480 0.001 0.000 0.263 257 M C 2.336 178.619 176.300 -0.028 0.000 1.069 257 M CA 1.338 56.623 55.300 -0.024 0.000 1.133 257 M CB -0.155 32.432 32.600 -0.021 0.000 1.356 257 M HN 0.327 nan 8.290 nan 0.000 0.415 258 R N -0.040 120.439 120.500 -0.036 0.000 2.092 258 R HA -0.003 4.337 4.340 0.001 0.000 0.231 258 R C 2.138 178.412 176.300 -0.043 0.000 1.119 258 R CA 1.271 57.349 56.100 -0.036 0.000 0.970 258 R CB -0.539 29.737 30.300 -0.040 0.000 0.864 258 R HN 0.333 nan 8.270 nan 0.000 0.440 259 A N 1.057 123.849 122.820 -0.047 0.000 2.178 259 A HA -0.102 4.219 4.320 0.001 0.000 0.218 259 A C 1.993 179.538 177.584 -0.066 0.000 1.157 259 A CA 0.997 53.000 52.037 -0.057 0.000 0.689 259 A CB -0.340 18.630 19.000 -0.051 0.000 0.787 259 A HN 0.156 nan 8.150 nan 0.000 0.465 260 M N 0.348 119.917 119.600 -0.052 0.000 2.229 260 M HA -0.105 4.375 4.480 0.001 0.000 0.264 260 M C 2.171 178.432 176.300 -0.064 0.000 1.063 260 M CA 1.767 57.036 55.300 -0.051 0.000 1.114 260 M CB -1.052 31.529 32.600 -0.030 0.000 1.387 260 M HN 0.623 nan 8.290 nan 0.000 0.420 261 S N -0.750 114.913 115.700 -0.061 0.000 2.607 261 S HA -0.047 4.424 4.470 0.001 0.000 0.224 261 S C 0.938 175.471 174.600 -0.111 0.000 0.969 261 S CA 0.505 58.667 58.200 -0.063 0.000 0.927 261 S CB -0.275 62.902 63.200 -0.039 0.000 0.772 261 S HN 0.361 nan 8.310 nan 0.000 0.533 262 D N 1.400 121.708 120.400 -0.153 0.000 2.360 262 D HA 0.103 4.743 4.640 0.001 0.000 0.210 262 D C 0.030 176.069 176.300 -0.434 0.000 1.047 262 D CA 0.309 54.156 54.000 -0.255 0.000 0.854 262 D CB 0.132 40.818 40.800 -0.189 0.000 0.936 262 D HN 0.514 nan 8.370 nan 0.000 0.514 263 E N 0.732 120.751 120.200 -0.302 0.000 2.259 263 E HA 0.212 4.563 4.350 0.001 0.000 0.281 263 E C 0.275 176.719 176.600 -0.261 0.000 1.027 263 E CA -0.342 55.882 56.400 -0.294 0.000 0.838 263 E CB 1.017 30.644 29.700 -0.122 0.000 1.066 263 E HN 0.054 nan 8.360 nan 0.000 0.401 264 F N 0.000 119.951 119.950 0.001 0.000 2.286 264 F HA 0.000 4.528 4.527 0.002 0.000 0.279 264 F CA 0.000 58.001 58.000 0.001 0.000 1.383 264 F CB 0.000 39.000 39.000 0.001 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574