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 1lt7_1_A DATA FIRST_RESID 11 DATA SEQUENCE KGILERLNAG EIVIGDGGFV FALEKRGYXX XXXXXXXXXX XHPEAVRQLH DATA SEQUENCE REFLRAGSNV MQTFTXXXXX XXXXXXXXXX XXXXXXXXVN EAAADIARQV DATA SEQUENCE ADEGDALVAG GVSQTPSYLS AKSETEVKKV FLQQLEVFMK KNVDFLIAEY DATA SEQUENCE FEHVEEAVWA VETLIASGKP VAATMAIGPE GDLHGVPPGE AAVRLVKAGA DATA SEQUENCE SIIGVNcHFD PTISLKTVKL MKEGLEAAQL KAHLMSQPLA YHTPDANKQG DATA SEQUENCE FIDLPEFPFG LEPRVATRWD IQKYAREAYN LGVRYIGGcC GFEPYHIRAI DATA SEQUENCE AEELAPERGF LPPXXXXXXX XXXXXXXXXX XXXRARARKE YWENLRIASG DATA SEQUENCE RPYNPSMSKP D 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.569 176.600 -0.052 0.000 0.988 11 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 11 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 12 G N 0.938 109.706 108.800 -0.053 0.000 2.684 12 G HA2 0.172 4.138 3.960 0.009 0.000 0.255 12 G HA3 0.172 4.138 3.960 0.009 0.000 0.255 12 G C 0.908 175.730 174.900 -0.131 0.000 1.219 12 G CA -0.286 44.777 45.100 -0.062 0.000 0.901 12 G HN 0.629 nan 8.290 nan 0.000 0.548 13 I N -0.195 120.251 120.570 -0.207 0.000 2.163 13 I HA -0.148 4.027 4.170 0.009 0.000 0.243 13 I C 2.479 178.398 176.117 -0.330 0.000 1.085 13 I CA 1.388 62.451 61.300 -0.395 0.000 1.347 13 I CB -0.138 37.340 38.000 -0.870 0.000 1.044 13 I HN 0.434 nan 8.210 nan 0.000 0.408 14 L N -0.274 120.801 121.223 -0.247 0.000 2.217 14 L HA -0.141 4.204 4.340 0.009 0.000 0.211 14 L C 2.325 179.100 176.870 -0.159 0.000 1.107 14 L CA 1.139 55.853 54.840 -0.210 0.000 0.783 14 L CB -0.714 41.284 42.059 -0.101 0.000 0.919 14 L HN 0.280 nan 8.230 nan 0.000 0.442 15 E N 0.019 120.148 120.200 -0.118 0.000 2.107 15 E HA -0.142 4.213 4.350 0.009 0.000 0.191 15 E C 2.283 178.827 176.600 -0.092 0.000 0.982 15 E CA 0.727 57.079 56.400 -0.080 0.000 0.809 15 E CB 0.073 29.738 29.700 -0.057 0.000 0.756 15 E HN 0.306 nan 8.360 nan 0.000 0.459 16 R N 0.347 120.773 120.500 -0.124 0.000 2.082 16 R HA -0.120 4.225 4.340 0.009 0.000 0.234 16 R C 2.378 178.598 176.300 -0.132 0.000 1.136 16 R CA 1.329 57.358 56.100 -0.118 0.000 0.935 16 R CB -0.464 29.747 30.300 -0.148 0.000 0.842 16 R HN 0.149 nan 8.270 nan 0.000 0.430 17 L N 0.851 121.937 121.223 -0.228 0.000 2.083 17 L HA -0.202 4.143 4.340 0.009 0.000 0.209 17 L C 1.817 178.609 176.870 -0.130 0.000 1.083 17 L CA 1.032 55.704 54.840 -0.280 0.000 0.752 17 L CB -0.502 41.128 42.059 -0.715 0.000 0.899 17 L HN 0.271 nan 8.230 nan 0.000 0.433 18 N N 0.420 119.068 118.700 -0.086 0.000 2.331 18 N HA -0.072 4.673 4.740 0.009 0.000 0.180 18 N C 1.552 177.068 175.510 0.011 0.000 1.019 18 N CA 1.239 54.306 53.050 0.029 0.000 0.881 18 N CB -0.147 38.358 38.487 0.030 0.000 0.972 18 N HN 0.254 nan 8.380 nan 0.000 0.435 19 A N 0.275 123.086 122.820 -0.016 0.000 2.291 19 A HA 0.412 4.737 4.320 0.009 0.000 0.220 19 A C 1.450 179.038 177.584 0.007 0.000 1.262 19 A CA 0.540 52.574 52.037 -0.004 0.000 0.867 19 A CB -0.754 18.239 19.000 -0.012 0.000 0.888 19 A HN 0.305 nan 8.150 nan 0.000 0.487 20 G N -0.630 108.178 108.800 0.013 0.000 2.155 20 G HA2 -0.267 3.699 3.960 0.009 0.000 0.257 20 G HA3 -0.267 3.699 3.960 0.009 0.000 0.257 20 G C -0.031 174.889 174.900 0.033 0.000 0.983 20 G CA 0.533 45.652 45.100 0.031 0.000 0.676 20 G HN 0.669 nan 8.290 nan 0.000 0.528 21 E N -0.357 119.846 120.200 0.005 0.000 2.349 21 E HA 0.465 4.820 4.350 0.009 0.000 0.262 21 E C 0.388 176.986 176.600 -0.003 0.000 1.088 21 E CA -0.744 55.659 56.400 0.006 0.000 0.899 21 E CB 0.878 30.573 29.700 -0.008 0.000 1.044 21 E HN 0.111 nan 8.360 nan 0.000 0.420 22 I N 2.593 123.163 120.570 -0.000 0.000 2.304 22 I HA 0.115 4.290 4.170 0.009 0.000 0.291 22 I C -0.207 175.872 176.117 -0.064 0.000 1.018 22 I CA -0.418 60.877 61.300 -0.008 0.000 1.260 22 I CB 0.918 38.908 38.000 -0.016 0.000 1.390 22 I HN 0.211 nan 8.210 nan 0.000 0.475 23 V N 7.547 127.388 119.914 -0.122 0.000 2.406 23 V HA 0.319 4.444 4.120 0.009 0.000 0.272 23 V C 0.587 176.541 176.094 -0.235 0.000 1.043 23 V CA -0.493 61.655 62.300 -0.253 0.000 0.915 23 V CB 1.398 32.917 31.823 -0.507 0.000 0.988 23 V HN 0.372 nan 8.190 nan 0.000 0.466 24 I N 4.849 125.329 120.570 -0.150 0.000 2.304 24 I HA 0.373 4.549 4.170 0.009 0.000 0.291 24 I C 1.094 177.174 176.117 -0.062 0.000 1.018 24 I CA 0.139 61.405 61.300 -0.056 0.000 1.260 24 I CB 1.222 39.229 38.000 0.013 0.000 1.390 24 I HN 0.694 nan 8.210 nan 0.000 0.475 25 G N 4.574 113.384 108.800 0.016 0.000 2.616 25 G HA2 0.158 4.123 3.960 0.009 0.000 0.268 25 G HA3 0.158 4.123 3.960 0.009 0.000 0.268 25 G C 0.092 175.014 174.900 0.036 0.000 1.213 25 G CA -0.369 44.781 45.100 0.084 0.000 0.926 25 G HN 0.770 nan 8.290 nan 0.000 0.523 26 D N -0.358 120.015 120.400 -0.046 0.000 3.071 26 D HA 0.209 4.854 4.640 0.009 0.000 0.259 26 D C 1.014 176.992 176.300 -0.536 0.000 1.331 26 D CA -0.490 53.327 54.000 -0.305 0.000 0.861 26 D CB -0.123 40.490 40.800 -0.312 0.000 1.059 26 D HN 0.480 nan 8.370 nan 0.000 0.486 27 G N -0.298 108.363 108.800 -0.231 0.000 2.150 27 G HA2 0.312 4.277 3.960 0.009 0.000 0.250 27 G HA3 0.312 4.277 3.960 0.009 0.000 0.250 27 G C 1.221 176.124 174.900 0.004 0.000 1.179 27 G CA 0.061 45.035 45.100 -0.209 0.000 0.934 27 G HN 0.919 nan 8.290 nan 0.000 0.453 28 G N 2.116 110.965 108.800 0.081 0.000 2.179 28 G HA2 -0.282 3.684 3.960 0.009 0.000 0.220 28 G HA3 -0.282 3.684 3.960 0.009 0.000 0.220 28 G C 0.990 176.122 174.900 0.387 0.000 0.990 28 G CA 0.691 46.007 45.100 0.359 0.000 0.646 28 G HN 0.906 nan 8.290 nan 0.000 0.517 29 F N 1.670 121.618 119.950 -0.003 0.000 2.043 29 F HA -0.178 4.356 4.527 0.012 0.000 0.297 29 F C 2.622 178.524 175.800 0.169 0.000 1.118 29 F CA 3.161 61.203 58.000 0.069 0.000 1.202 29 F CB -0.340 38.631 39.000 -0.047 0.000 0.965 29 F HN 0.127 nan 8.300 nan 0.000 0.482 30 V N 0.114 120.159 119.914 0.219 0.000 2.427 30 V HA -0.280 3.845 4.120 0.009 0.000 0.248 30 V C 2.149 178.266 176.094 0.039 0.000 1.051 30 V CA 1.871 64.204 62.300 0.056 0.000 1.048 30 V CB -1.286 30.521 31.823 -0.027 0.000 0.666 30 V HN 0.534 nan 8.190 nan 0.000 0.456 31 F N 1.998 121.971 119.950 0.038 0.000 2.171 31 F HA -0.074 4.458 4.527 0.008 0.000 0.300 31 F C 2.253 178.094 175.800 0.068 0.000 1.090 31 F CA 1.387 59.436 58.000 0.083 0.000 1.293 31 F CB -0.465 38.622 39.000 0.145 0.000 1.013 31 F HN 0.054 nan 8.300 nan 0.000 0.486 32 A N 0.716 123.475 122.820 -0.102 0.000 1.858 32 A HA -0.140 4.185 4.320 0.009 0.000 0.216 32 A C 2.104 179.526 177.584 -0.270 0.000 1.190 32 A CA 1.701 53.608 52.037 -0.217 0.000 0.617 32 A CB -1.326 17.717 19.000 0.072 0.000 0.827 32 A HN 0.464 nan 8.150 nan 0.000 0.443 33 L N 0.279 121.336 121.223 -0.276 0.000 2.083 33 L HA -0.168 4.177 4.340 0.009 0.000 0.209 33 L C 2.293 179.112 176.870 -0.086 0.000 1.083 33 L CA 2.221 56.964 54.840 -0.162 0.000 0.752 33 L CB -0.716 41.221 42.059 -0.203 0.000 0.899 33 L HN 0.534 nan 8.230 nan 0.000 0.433 34 E N -0.762 119.350 120.200 -0.147 0.000 2.077 34 E HA -0.299 4.057 4.350 0.009 0.000 0.193 34 E C 2.130 178.613 176.600 -0.195 0.000 0.989 34 E CA 1.437 57.762 56.400 -0.125 0.000 0.800 34 E CB -0.186 29.460 29.700 -0.090 0.000 0.746 34 E HN 0.434 nan 8.360 nan 0.000 0.452 35 K N 1.081 121.262 120.400 -0.365 0.000 2.148 35 K HA -0.128 4.197 4.320 0.009 0.000 0.204 35 K C 1.955 178.431 176.600 -0.208 0.000 1.050 35 K CA 1.026 57.103 56.287 -0.351 0.000 0.942 35 K CB 0.108 32.239 32.500 -0.615 0.000 0.724 35 K HN -0.104 nan 8.250 nan 0.000 0.446 36 R N -0.872 119.532 120.500 -0.160 0.000 2.299 36 R HA 0.071 4.417 4.340 0.009 0.000 0.197 36 R C 0.524 176.680 176.300 -0.241 0.000 0.971 36 R CA 0.708 56.752 56.100 -0.095 0.000 1.030 36 R CB 0.519 30.856 30.300 0.061 0.000 0.932 36 R HN 0.449 nan 8.270 nan 0.000 0.477 37 G N -0.482 108.168 108.800 -0.249 0.000 2.270 37 G HA2 -0.260 3.705 3.960 0.009 0.000 0.224 37 G HA3 -0.260 3.705 3.960 0.009 0.000 0.224 37 G C -0.643 173.922 174.900 -0.559 0.000 1.079 37 G CA -0.449 44.419 45.100 -0.386 0.000 0.807 37 G HN 0.220 nan 8.290 nan 0.000 0.492 53 P HA -0.223 nan 4.420 nan 0.000 0.217 53 P C 1.454 178.780 177.300 0.043 0.000 1.148 53 P CA 1.390 64.519 63.100 0.047 0.000 0.828 53 P CB 0.448 32.172 31.700 0.040 0.000 0.783 54 E N 0.960 121.177 120.200 0.029 0.000 2.106 54 E HA -0.132 4.223 4.350 0.009 0.000 0.192 54 E C 2.049 178.633 176.600 -0.026 0.000 0.984 54 E CA 1.449 57.862 56.400 0.022 0.000 0.806 54 E CB -1.324 28.395 29.700 0.031 0.000 0.750 54 E HN 0.172 nan 8.360 nan 0.000 0.458 55 A N 1.665 124.404 122.820 -0.136 0.000 1.902 55 A HA -0.078 4.247 4.320 0.009 0.000 0.217 55 A C 2.615 180.076 177.584 -0.205 0.000 1.181 55 A CA 1.730 53.564 52.037 -0.339 0.000 0.623 55 A CB -0.754 17.595 19.000 -1.086 0.000 0.818 55 A HN 0.164 nan 8.150 nan 0.000 0.443 56 V N -0.081 119.779 119.914 -0.090 0.000 2.379 56 V HA -0.207 3.918 4.120 0.009 0.000 0.245 56 V C 2.638 178.872 176.094 0.233 0.000 1.044 56 V CA 2.135 64.495 62.300 0.101 0.000 1.036 56 V CB -0.766 31.180 31.823 0.205 0.000 0.664 56 V HN 0.689 nan 8.190 nan 0.000 0.453 57 R N 0.074 120.690 120.500 0.193 0.000 2.081 57 R HA -0.250 4.095 4.340 0.009 0.000 0.235 57 R C 2.388 178.807 176.300 0.199 0.000 1.131 57 R CA 2.102 58.340 56.100 0.229 0.000 0.960 57 R CB -0.262 30.116 30.300 0.130 0.000 0.856 57 R HN 0.511 nan 8.270 nan 0.000 0.436 58 Q N 0.834 120.697 119.800 0.106 0.000 2.061 58 Q HA -0.182 4.163 4.340 0.009 0.000 0.204 58 Q C 1.977 178.036 176.000 0.098 0.000 0.984 58 Q CA 1.799 57.648 55.803 0.076 0.000 0.846 58 Q CB -0.557 28.193 28.738 0.020 0.000 0.902 58 Q HN 0.382 nan 8.270 nan 0.000 0.421 59 L N 0.219 121.489 121.223 0.078 0.000 2.013 59 L HA -0.223 4.123 4.340 0.009 0.000 0.212 59 L C 2.194 179.250 176.870 0.309 0.000 1.073 59 L CA 2.144 57.029 54.840 0.075 0.000 0.753 59 L CB -1.025 40.985 42.059 -0.081 0.000 0.890 59 L HN 0.426 nan 8.230 nan 0.000 0.432 60 H N 0.017 119.368 119.070 0.468 0.000 2.319 60 H HA -0.108 4.454 4.556 0.010 0.000 0.299 60 H C 2.456 177.962 175.328 0.297 0.000 1.092 60 H CA 1.932 58.255 56.048 0.459 0.000 1.302 60 H CB -0.053 29.872 29.762 0.272 0.000 1.373 60 H HN 0.382 nan 8.280 nan 0.000 0.497 61 R N 0.619 121.310 120.500 0.318 0.000 2.105 61 R HA -0.127 4.219 4.340 0.009 0.000 0.239 61 R C 2.327 178.715 176.300 0.146 0.000 1.135 61 R CA 1.274 57.489 56.100 0.190 0.000 0.967 61 R CB -0.048 30.326 30.300 0.124 0.000 0.861 61 R HN 0.521 nan 8.270 nan 0.000 0.442 62 E N -0.180 120.079 120.200 0.099 0.000 2.051 62 E HA -0.176 4.180 4.350 0.009 0.000 0.192 62 E C 1.776 178.363 176.600 -0.022 0.000 0.991 62 E CA 1.284 57.668 56.400 -0.028 0.000 0.799 62 E CB -0.156 29.448 29.700 -0.160 0.000 0.748 62 E HN 0.268 nan 8.360 nan 0.000 0.449 63 F N 0.625 120.677 119.950 0.169 0.000 2.095 63 F HA -0.216 4.317 4.527 0.010 0.000 0.298 63 F C 2.363 178.251 175.800 0.146 0.000 1.104 63 F CA 0.682 58.789 58.000 0.179 0.000 1.232 63 F CB -0.275 38.872 39.000 0.244 0.000 0.987 63 F HN 0.056 nan 8.300 nan 0.000 0.475 64 L N 0.651 122.068 121.223 0.322 0.000 2.042 64 L HA -0.197 4.148 4.340 0.009 0.000 0.210 64 L C 2.477 179.438 176.870 0.153 0.000 1.076 64 L CA 1.717 56.679 54.840 0.204 0.000 0.749 64 L CB -0.597 41.555 42.059 0.156 0.000 0.893 64 L HN 0.039 nan 8.230 nan 0.000 0.432 65 R N -0.697 119.880 120.500 0.127 0.000 2.189 65 R HA -0.069 4.276 4.340 0.009 0.000 0.223 65 R C 1.860 178.214 176.300 0.091 0.000 1.092 65 R CA 1.034 57.187 56.100 0.089 0.000 0.989 65 R CB -0.204 30.132 30.300 0.060 0.000 0.876 65 R HN 0.486 nan 8.270 nan 0.000 0.457 66 A N -0.662 122.223 122.820 0.108 0.000 2.169 66 A HA 0.226 4.552 4.320 0.009 0.000 0.212 66 A C 1.388 179.048 177.584 0.128 0.000 1.153 66 A CA 0.823 52.921 52.037 0.102 0.000 0.756 66 A CB 0.147 19.207 19.000 0.101 0.000 0.813 66 A HN 0.545 nan 8.150 nan 0.000 0.471 67 G N -1.602 107.291 108.800 0.155 0.000 2.205 67 G HA2 -0.141 3.825 3.960 0.009 0.000 0.180 67 G HA3 -0.141 3.825 3.960 0.009 0.000 0.180 67 G C 0.245 175.237 174.900 0.152 0.000 1.004 67 G CA 0.085 45.278 45.100 0.155 0.000 0.670 67 G HN 0.495 nan 8.290 nan 0.000 0.496 68 S N 1.000 116.813 115.700 0.187 0.000 2.549 68 S HA 0.289 4.765 4.470 0.009 0.000 0.286 68 S C 1.012 175.669 174.600 0.096 0.000 1.314 68 S CA -0.061 58.230 58.200 0.152 0.000 1.062 68 S CB 0.769 64.100 63.200 0.218 0.000 0.865 68 S HN 0.393 nan 8.310 nan 0.000 0.498 69 N N 1.008 119.724 118.700 0.028 0.000 2.230 69 N HA 0.156 4.901 4.740 0.009 0.000 0.202 69 N C -0.747 174.752 175.510 -0.018 0.000 1.119 69 N CA 0.229 53.275 53.050 -0.006 0.000 0.851 69 N CB 0.641 39.093 38.487 -0.058 0.000 0.990 69 N HN 0.233 nan 8.380 nan 0.000 0.497 70 V N 1.660 121.573 119.914 -0.002 0.000 2.760 70 V HA 0.424 4.549 4.120 0.009 0.000 0.309 70 V C -0.613 175.467 176.094 -0.023 0.000 1.077 70 V CA -0.646 61.661 62.300 0.011 0.000 0.910 70 V CB 2.666 34.533 31.823 0.073 0.000 1.008 70 V HN -0.004 nan 8.190 nan 0.000 0.424 71 M N 3.816 123.358 119.600 -0.097 0.000 2.078 71 M HA 0.499 4.984 4.480 0.009 0.000 0.320 71 M C -0.347 175.773 176.300 -0.300 0.000 0.969 71 M CA -0.275 54.936 55.300 -0.148 0.000 0.929 71 M CB 1.446 33.893 32.600 -0.255 0.000 1.504 71 M HN 0.701 nan 8.290 nan 0.000 0.419 72 Q N 0.666 120.255 119.800 -0.351 0.000 2.256 72 Q HA 0.598 4.943 4.340 0.009 0.000 0.232 72 Q C -0.190 175.306 176.000 -0.839 0.000 0.965 72 Q CA -0.136 55.293 55.803 -0.623 0.000 0.908 72 Q CB 1.670 30.042 28.738 -0.609 0.000 1.209 72 Q HN 0.608 nan 8.270 nan 0.000 0.489 73 T N 0.539 114.405 114.554 -1.148 0.000 2.923 73 T HA 0.659 5.014 4.350 0.009 0.000 0.311 73 T C -1.819 172.329 174.700 -0.919 0.000 1.183 73 T CA -0.515 61.088 62.100 -0.829 0.000 1.020 73 T CB 0.564 69.230 68.868 -0.337 0.000 1.165 73 T HN 0.392 nan 8.240 nan 0.000 0.482 74 F N 0.744 120.814 119.950 0.199 0.000 2.664 74 F HA 0.796 5.331 4.527 0.013 0.000 0.329 74 F C 0.883 176.866 175.800 0.305 0.000 1.090 74 F CA -0.532 57.677 58.000 0.348 0.000 0.978 74 F CB 0.792 39.914 39.000 0.203 0.000 1.378 74 F HN 0.816 nan 8.300 nan 0.000 0.495 100 N N 0.979 119.715 118.700 0.061 0.000 2.084 100 N HA -0.137 4.609 4.740 0.009 0.000 0.190 100 N C 1.398 176.950 175.510 0.069 0.000 1.030 100 N CA 2.140 55.233 53.050 0.072 0.000 0.849 100 N CB -0.252 38.249 38.487 0.023 0.000 1.012 100 N HN 0.677 nan 8.380 nan 0.000 0.423 101 E N 0.712 120.938 120.200 0.043 0.000 2.160 101 E HA -0.070 4.286 4.350 0.009 0.000 0.195 101 E C 1.831 178.456 176.600 0.042 0.000 0.991 101 E CA 1.175 57.598 56.400 0.038 0.000 0.810 101 E CB -0.206 29.508 29.700 0.023 0.000 0.742 101 E HN 0.391 nan 8.360 nan 0.000 0.466 102 A N 0.883 123.732 122.820 0.050 0.000 1.854 102 A HA 0.007 4.332 4.320 0.009 0.000 0.214 102 A C 2.384 180.009 177.584 0.068 0.000 1.192 102 A CA 1.552 53.620 52.037 0.052 0.000 0.611 102 A CB -0.938 18.095 19.000 0.055 0.000 0.832 102 A HN 0.293 nan 8.150 nan 0.000 0.442 103 A N 0.068 122.947 122.820 0.099 0.000 1.892 103 A HA 0.037 4.363 4.320 0.009 0.000 0.218 103 A C 2.515 180.136 177.584 0.063 0.000 1.188 103 A CA 2.561 54.676 52.037 0.131 0.000 0.631 103 A CB -1.132 17.981 19.000 0.189 0.000 0.822 103 A HN 1.140 nan 8.150 nan 0.000 0.447 104 A N -0.432 122.419 122.820 0.053 0.000 1.933 104 A HA -0.151 4.174 4.320 0.009 0.000 0.218 104 A C 1.768 179.331 177.584 -0.035 0.000 1.175 104 A CA 2.005 54.043 52.037 0.002 0.000 0.628 104 A CB -0.607 18.430 19.000 0.061 0.000 0.814 104 A HN 0.477 nan 8.150 nan 0.000 0.444 105 D N 0.015 120.411 120.400 -0.006 0.000 2.097 105 D HA -0.090 4.555 4.640 0.009 0.000 0.197 105 D C 1.831 178.110 176.300 -0.036 0.000 0.984 105 D CA 1.137 55.128 54.000 -0.016 0.000 0.826 105 D CB -0.284 40.518 40.800 0.004 0.000 0.973 105 D HN 0.504 nan 8.370 nan 0.000 0.460 106 I N 0.907 121.468 120.570 -0.015 0.000 2.163 106 I HA -0.283 3.892 4.170 0.009 0.000 0.243 106 I C 2.425 178.447 176.117 -0.158 0.000 1.085 106 I CA 1.111 62.404 61.300 -0.013 0.000 1.347 106 I CB -0.360 37.698 38.000 0.097 0.000 1.044 106 I HN -0.049 nan 8.210 nan 0.000 0.408 107 A N 0.892 123.535 122.820 -0.295 0.000 1.917 107 A HA -0.290 4.035 4.320 0.009 0.000 0.219 107 A C 2.372 179.746 177.584 -0.350 0.000 1.182 107 A CA 2.264 53.932 52.037 -0.614 0.000 0.633 107 A CB -0.651 18.036 19.000 -0.522 0.000 0.819 107 A HN 0.348 nan 8.150 nan 0.000 0.448 108 R N -0.480 119.898 120.500 -0.204 0.000 2.075 108 R HA -0.110 4.236 4.340 0.009 0.000 0.232 108 R C 2.312 178.552 176.300 -0.100 0.000 1.126 108 R CA 1.906 57.926 56.100 -0.133 0.000 0.963 108 R CB -0.445 29.803 30.300 -0.088 0.000 0.858 108 R HN 0.678 nan 8.270 nan 0.000 0.435 109 Q N -0.714 119.035 119.800 -0.084 0.000 2.050 109 Q HA -0.130 4.215 4.340 0.009 0.000 0.202 109 Q C 2.041 178.013 176.000 -0.048 0.000 0.980 109 Q CA 1.996 57.770 55.803 -0.049 0.000 0.840 109 Q CB 0.025 28.748 28.738 -0.026 0.000 0.898 109 Q HN 0.204 nan 8.270 nan 0.000 0.424 110 V N 0.679 120.551 119.914 -0.069 0.000 2.427 110 V HA -0.252 3.873 4.120 0.009 0.000 0.248 110 V C 2.203 178.273 176.094 -0.039 0.000 1.051 110 V CA 1.661 63.942 62.300 -0.032 0.000 1.048 110 V CB -0.995 30.829 31.823 0.001 0.000 0.666 110 V HN 0.402 nan 8.190 nan 0.000 0.456 111 A N -0.156 122.611 122.820 -0.088 0.000 1.940 111 A HA -0.268 4.057 4.320 0.009 0.000 0.219 111 A C 2.003 179.562 177.584 -0.041 0.000 1.176 111 A CA 2.030 54.028 52.037 -0.064 0.000 0.631 111 A CB -0.611 18.331 19.000 -0.096 0.000 0.814 111 A HN 0.515 nan 8.150 nan 0.000 0.446 112 D N 0.012 120.387 120.400 -0.043 0.000 2.123 112 D HA -0.131 4.514 4.640 0.009 0.000 0.196 112 D C 1.780 178.067 176.300 -0.021 0.000 0.992 112 D CA 1.337 55.318 54.000 -0.031 0.000 0.833 112 D CB -0.393 40.390 40.800 -0.029 0.000 0.954 112 D HN 0.658 nan 8.370 nan 0.000 0.455 113 E N -0.029 120.163 120.200 -0.014 0.000 2.401 113 E HA 0.063 4.418 4.350 0.009 0.000 0.199 113 E C 1.194 177.792 176.600 -0.005 0.000 1.023 113 E CA 0.508 56.905 56.400 -0.004 0.000 0.859 113 E CB 0.279 29.984 29.700 0.010 0.000 0.780 113 E HN 0.201 nan 8.360 nan 0.000 0.523 114 G N 0.751 109.546 108.800 -0.009 0.000 2.871 114 G HA2 0.103 4.068 3.960 0.009 0.000 0.282 114 G HA3 0.103 4.068 3.960 0.009 0.000 0.282 114 G C -1.520 173.366 174.900 -0.023 0.000 1.212 114 G CA -0.605 44.487 45.100 -0.012 0.000 0.812 114 G HN -0.021 nan 8.290 nan 0.000 0.547 115 D N 0.632 121.017 120.400 -0.025 0.000 2.781 115 D HA 0.612 5.257 4.640 0.009 0.000 0.254 115 D C 0.220 176.514 176.300 -0.010 0.000 1.213 115 D CA 0.099 54.080 54.000 -0.032 0.000 0.994 115 D CB -0.010 40.755 40.800 -0.060 0.000 1.019 115 D HN 0.618 nan 8.370 nan 0.000 0.514 116 A N 1.824 124.637 122.820 -0.011 0.000 2.469 116 A HA 0.767 5.092 4.320 0.009 0.000 0.299 116 A C -1.075 176.501 177.584 -0.014 0.000 1.098 116 A CA -0.703 51.330 52.037 -0.007 0.000 0.737 116 A CB 1.113 20.115 19.000 0.002 0.000 1.312 116 A HN 0.367 nan 8.150 nan 0.000 0.414 117 L N 0.284 121.511 121.223 0.007 0.000 2.313 117 L HA 0.697 5.042 4.340 0.009 0.000 0.268 117 L C -0.672 176.176 176.870 -0.036 0.000 1.010 117 L CA -1.142 53.717 54.840 0.031 0.000 0.814 117 L CB 1.889 44.044 42.059 0.160 0.000 1.304 117 L HN 0.427 nan 8.230 nan 0.000 0.441 118 V N 0.806 120.659 119.914 -0.101 0.000 2.513 118 V HA 0.745 4.870 4.120 0.009 0.000 0.299 118 V C -0.096 175.748 176.094 -0.417 0.000 1.035 118 V CA -0.476 61.677 62.300 -0.245 0.000 0.889 118 V CB 1.557 33.242 31.823 -0.230 0.000 0.988 118 V HN 0.830 nan 8.190 nan 0.000 0.440 119 A N 3.136 125.576 122.820 -0.633 0.000 2.365 119 A HA 0.855 5.180 4.320 0.009 0.000 0.318 119 A C 0.103 177.107 177.584 -0.966 0.000 1.091 119 A CA -0.293 51.130 52.037 -1.023 0.000 0.763 119 A CB 1.643 19.802 19.000 -1.403 0.000 1.248 119 A HN 1.051 nan 8.150 nan 0.000 0.442 120 G N 0.735 108.864 108.800 -1.117 0.000 2.319 120 G HA2 0.524 4.489 3.960 0.009 0.000 0.308 120 G HA3 0.524 4.489 3.960 0.009 0.000 0.308 120 G C 0.166 174.450 174.900 -1.027 0.000 1.117 120 G CA 0.172 44.182 45.100 -1.816 0.000 0.903 120 G HN 1.103 nan 8.290 nan 0.000 0.436 121 G N 0.081 108.493 108.800 -0.646 0.000 2.348 121 G HA2 0.524 4.490 3.960 0.009 0.000 0.312 121 G HA3 0.524 4.490 3.960 0.009 0.000 0.312 121 G C -0.990 174.080 174.900 0.283 0.000 1.126 121 G CA -0.367 44.676 45.100 -0.094 0.000 0.865 121 G HN 0.690 nan 8.290 nan 0.000 0.474 122 V N 1.388 121.463 119.914 0.268 0.000 2.588 122 V HA 0.695 4.821 4.120 0.009 0.000 0.304 122 V C 0.127 176.415 176.094 0.323 0.000 1.042 122 V CA -0.585 61.917 62.300 0.336 0.000 0.877 122 V CB 1.957 33.935 31.823 0.259 0.000 0.996 122 V HN 1.121 nan 8.190 nan 0.000 0.425 123 S N 3.624 119.475 115.700 0.253 0.000 2.715 123 S HA 0.633 5.108 4.470 0.009 0.000 0.307 123 S C -0.493 173.930 174.600 -0.296 0.000 1.119 123 S CA -0.905 57.280 58.200 -0.025 0.000 0.937 123 S CB 1.616 64.868 63.200 0.086 0.000 1.150 123 S HN 0.850 nan 8.310 nan 0.000 0.521 124 Q N 0.303 119.556 119.800 -0.912 0.000 2.304 124 Q HA 0.216 4.561 4.340 0.009 0.000 0.301 124 Q C -0.157 175.818 176.000 -0.042 0.000 1.063 124 Q CA 0.061 55.491 55.803 -0.623 0.000 0.947 124 Q CB -0.098 28.311 28.738 -0.550 0.000 1.201 124 Q HN 0.587 nan 8.270 nan 0.000 0.389 125 T N 2.009 116.633 114.554 0.117 0.000 2.928 125 T HA 0.317 4.672 4.350 0.009 0.000 0.284 125 T C -1.906 172.876 174.700 0.136 0.000 1.008 125 T CA -2.268 59.905 62.100 0.122 0.000 1.057 125 T CB 1.003 69.900 68.868 0.048 0.000 1.018 125 T HN 0.502 nan 8.240 nan 0.000 0.493 126 P HA 0.011 nan 4.420 nan 0.000 0.217 126 P C 1.608 178.964 177.300 0.092 0.000 1.151 126 P CA 0.699 63.853 63.100 0.090 0.000 0.828 126 P CB 0.122 31.858 31.700 0.061 0.000 0.788 127 S N -1.182 114.567 115.700 0.083 0.000 2.374 127 S HA -0.245 4.231 4.470 0.009 0.000 0.227 127 S C 1.849 176.519 174.600 0.117 0.000 1.037 127 S CA 1.394 59.639 58.200 0.075 0.000 1.024 127 S CB -1.326 61.903 63.200 0.048 0.000 0.861 127 S HN 0.244 nan 8.310 nan 0.000 0.456 128 Y N 2.832 123.178 120.300 0.077 0.000 2.163 128 Y HA -0.109 4.447 4.550 0.010 0.000 0.288 128 Y C 2.045 177.982 175.900 0.060 0.000 1.136 128 Y CA 1.391 59.559 58.100 0.113 0.000 1.147 128 Y CB -0.346 38.199 38.460 0.142 0.000 0.987 128 Y HN 0.278 nan 8.280 nan 0.000 0.509 129 L N -1.541 119.752 121.223 0.116 0.000 2.093 129 L HA 0.015 4.360 4.340 0.009 0.000 0.208 129 L C 2.119 178.968 176.870 -0.036 0.000 1.085 129 L CA 2.159 57.019 54.840 0.034 0.000 0.755 129 L CB -1.544 40.605 42.059 0.149 0.000 0.904 129 L HN 0.072 nan 8.230 nan 0.000 0.435 130 S N 0.176 115.874 115.700 -0.003 0.000 2.720 130 S HA 0.427 4.902 4.470 0.009 0.000 0.222 130 S C 1.025 175.601 174.600 -0.041 0.000 0.958 130 S CA 0.356 58.550 58.200 -0.011 0.000 0.943 130 S CB -1.225 61.982 63.200 0.012 0.000 0.779 130 S HN 1.015 nan 8.310 nan 0.000 0.526 131 A N 0.593 123.351 122.820 -0.103 0.000 2.475 131 A HA -0.174 4.151 4.320 0.009 0.000 0.295 131 A C 1.015 178.568 177.584 -0.053 0.000 1.457 131 A CA 1.260 53.224 52.037 -0.120 0.000 0.734 131 A CB -1.918 17.027 19.000 -0.092 0.000 1.118 131 A HN 0.627 nan 8.150 nan 0.000 0.400 132 K N 0.115 120.505 120.400 -0.017 0.000 2.399 132 K HA 0.297 4.622 4.320 0.009 0.000 0.196 132 K C 1.194 177.829 176.600 0.058 0.000 1.103 132 K CA 0.449 56.747 56.287 0.018 0.000 0.986 132 K CB 0.285 32.801 32.500 0.027 0.000 0.952 132 K HN 0.790 nan 8.250 nan 0.000 0.541 133 S N 1.564 117.355 115.700 0.151 0.000 2.528 133 S HA -0.311 4.164 4.470 0.009 0.000 0.631 133 S C 0.594 175.223 174.600 0.049 0.000 3.366 133 S CA 1.498 59.923 58.200 0.375 0.000 3.622 133 S CB -0.658 62.751 63.200 0.347 0.000 0.341 133 S HN 0.698 nan 8.310 nan 0.000 1.770 134 E N -0.978 118.981 120.200 -0.401 0.000 3.551 134 E HA -0.361 3.994 4.350 0.009 0.000 0.403 134 E C 1.021 177.351 176.600 -0.449 0.000 1.596 134 E CA 2.178 58.186 56.400 -0.654 0.000 1.713 134 E CB -2.094 27.427 29.700 -0.298 0.000 1.618 134 E HN 0.685 nan 8.360 nan 0.000 0.429 135 T N -0.451 113.947 114.554 -0.260 0.000 2.699 135 T HA -0.271 4.084 4.350 0.009 0.000 0.268 135 T C 1.625 176.265 174.700 -0.100 0.000 1.036 135 T CA 1.987 63.992 62.100 -0.159 0.000 1.147 135 T CB -0.571 68.234 68.868 -0.106 0.000 0.862 135 T HN 0.523 nan 8.240 nan 0.000 0.446 136 E N 1.230 121.385 120.200 -0.074 0.000 2.070 136 E HA -0.145 4.210 4.350 0.009 0.000 0.197 136 E C 2.069 178.646 176.600 -0.039 0.000 1.004 136 E CA 1.485 57.863 56.400 -0.037 0.000 0.805 136 E CB -0.730 28.963 29.700 -0.012 0.000 0.744 136 E HN 0.334 nan 8.360 nan 0.000 0.451 137 V N 1.150 121.067 119.914 0.004 0.000 2.358 137 V HA -0.214 3.911 4.120 0.009 0.000 0.246 137 V C 2.310 178.298 176.094 -0.178 0.000 1.047 137 V CA 2.023 64.306 62.300 -0.028 0.000 1.035 137 V CB -0.588 31.438 31.823 0.338 0.000 0.658 137 V HN 0.220 nan 8.190 nan 0.000 0.452 138 K N 0.308 120.701 120.400 -0.010 0.000 2.152 138 K HA -0.172 4.154 4.320 0.009 0.000 0.206 138 K C 2.080 178.706 176.600 0.045 0.000 1.048 138 K CA 1.033 57.376 56.287 0.093 0.000 0.933 138 K CB -0.357 32.159 32.500 0.028 0.000 0.721 138 K HN 0.394 nan 8.250 nan 0.000 0.447 139 K N 0.742 121.125 120.400 -0.028 0.000 2.057 139 K HA -0.067 4.258 4.320 0.009 0.000 0.206 139 K C 2.203 178.792 176.600 -0.019 0.000 1.050 139 K CA 0.802 57.080 56.287 -0.014 0.000 0.935 139 K CB -1.063 31.422 32.500 -0.025 0.000 0.715 139 K HN 0.131 nan 8.250 nan 0.000 0.439 140 V N 0.525 120.378 119.914 -0.103 0.000 2.515 140 V HA -0.162 3.963 4.120 0.009 0.000 0.250 140 V C 1.947 178.065 176.094 0.040 0.000 1.058 140 V CA 1.267 63.517 62.300 -0.083 0.000 1.064 140 V CB -0.446 31.284 31.823 -0.155 0.000 0.675 140 V HN 0.184 nan 8.190 nan 0.000 0.461 141 F N -0.354 119.664 119.950 0.114 0.000 2.113 141 F HA -0.101 4.433 4.527 0.010 0.000 0.297 141 F C 2.369 178.217 175.800 0.080 0.000 1.103 141 F CA 1.702 59.777 58.000 0.125 0.000 1.248 141 F CB -0.272 38.825 39.000 0.160 0.000 0.999 141 F HN 0.170 nan 8.300 nan 0.000 0.475 142 L N 0.443 121.819 121.223 0.254 0.000 2.013 142 L HA -0.320 4.025 4.340 0.009 0.000 0.212 142 L C 2.618 179.542 176.870 0.089 0.000 1.073 142 L CA 1.594 56.519 54.840 0.143 0.000 0.753 142 L CB -0.501 41.614 42.059 0.094 0.000 0.890 142 L HN 0.274 nan 8.230 nan 0.000 0.432 143 Q N -0.528 119.313 119.800 0.069 0.000 1.998 143 Q HA -0.329 4.016 4.340 0.009 0.000 0.209 143 Q C 2.166 178.161 176.000 -0.009 0.000 1.002 143 Q CA 2.617 58.434 55.803 0.024 0.000 0.858 143 Q CB -0.247 28.501 28.738 0.017 0.000 0.932 143 Q HN 0.603 nan 8.270 nan 0.000 0.416 144 Q N -0.161 119.648 119.800 0.015 0.000 2.096 144 Q HA -0.202 4.143 4.340 0.009 0.000 0.204 144 Q C 2.253 178.116 176.000 -0.228 0.000 0.982 144 Q CA 1.348 57.081 55.803 -0.117 0.000 0.850 144 Q CB -0.269 28.493 28.738 0.040 0.000 0.901 144 Q HN 0.371 nan 8.270 nan 0.000 0.422 145 L N 1.592 122.824 121.223 0.014 0.000 1.990 145 L HA -0.249 4.096 4.340 0.009 0.000 0.213 145 L C 1.887 178.767 176.870 0.015 0.000 1.072 145 L CA 1.919 56.814 54.840 0.091 0.000 0.755 145 L CB -0.654 41.482 42.059 0.128 0.000 0.889 145 L HN 0.194 nan 8.230 nan 0.000 0.432 146 E N -1.008 119.185 120.200 -0.012 0.000 2.095 146 E HA -0.321 4.034 4.350 0.009 0.000 0.212 146 E C 2.032 178.606 176.600 -0.043 0.000 1.044 146 E CA 2.398 58.787 56.400 -0.018 0.000 0.857 146 E CB -0.503 29.182 29.700 -0.025 0.000 0.764 146 E HN 0.467 nan 8.360 nan 0.000 0.462 147 V N 0.556 120.386 119.914 -0.141 0.000 2.332 147 V HA -0.244 3.881 4.120 0.009 0.000 0.248 147 V C 2.039 178.108 176.094 -0.041 0.000 1.055 147 V CA 1.766 63.974 62.300 -0.153 0.000 1.038 147 V CB -0.600 31.046 31.823 -0.295 0.000 0.651 147 V HN 0.188 nan 8.190 nan 0.000 0.450 148 F N -1.201 118.748 119.950 -0.002 0.000 2.365 148 F HA -0.029 4.502 4.527 0.006 0.000 0.300 148 F C 2.292 178.079 175.800 -0.023 0.000 1.090 148 F CA 0.571 58.553 58.000 -0.030 0.000 1.408 148 F CB -0.768 38.206 39.000 -0.043 0.000 1.060 148 F HN 0.116 nan 8.300 nan 0.000 0.534 149 M N 0.005 119.696 119.600 0.152 0.000 2.123 149 M HA -0.133 4.352 4.480 0.009 0.000 0.263 149 M C 2.305 178.641 176.300 0.061 0.000 1.069 149 M CA 1.346 56.699 55.300 0.089 0.000 1.133 149 M CB -1.167 31.471 32.600 0.063 0.000 1.356 149 M HN 0.112 nan 8.290 nan 0.000 0.415 150 K N 0.104 120.533 120.400 0.047 0.000 2.097 150 K HA -0.146 4.180 4.320 0.009 0.000 0.205 150 K C 1.603 178.224 176.600 0.035 0.000 1.050 150 K CA 1.055 57.361 56.287 0.031 0.000 0.938 150 K CB 0.206 32.716 32.500 0.017 0.000 0.718 150 K HN -0.021 nan 8.250 nan 0.000 0.442 151 K N 1.055 121.488 120.400 0.055 0.000 2.459 151 K HA -0.045 4.281 4.320 0.009 0.000 0.193 151 K C 0.119 176.739 176.600 0.032 0.000 1.030 151 K CA 0.293 56.608 56.287 0.047 0.000 1.026 151 K CB -0.570 31.975 32.500 0.075 0.000 0.809 151 K HN 0.315 nan 8.250 nan 0.000 0.504 152 N N 0.523 119.248 118.700 0.041 0.000 2.681 152 N HA -0.153 4.593 4.740 0.009 0.000 0.259 152 N C -0.505 175.002 175.510 -0.005 0.000 1.066 152 N CA 0.650 53.713 53.050 0.022 0.000 0.717 152 N CB -1.451 37.043 38.487 0.012 0.000 0.885 152 N HN 0.032 nan 8.380 nan 0.000 0.547 153 V N -1.866 118.035 119.914 -0.020 0.000 2.924 153 V HA 0.297 4.422 4.120 0.009 0.000 0.305 153 V C 1.477 177.526 176.094 -0.074 0.000 1.073 153 V CA 0.196 62.429 62.300 -0.112 0.000 1.098 153 V CB 1.253 32.917 31.823 -0.265 0.000 1.000 153 V HN 0.271 nan 8.190 nan 0.000 0.484 154 D N 1.806 122.165 120.400 -0.068 0.000 2.149 154 D HA 0.091 4.736 4.640 0.009 0.000 0.201 154 D C 0.329 176.741 176.300 0.188 0.000 0.972 154 D CA 2.143 56.184 54.000 0.068 0.000 0.835 154 D CB 0.200 41.085 40.800 0.142 0.000 0.966 154 D HN 0.747 nan 8.370 nan 0.000 0.476 155 F N -1.291 118.597 119.950 -0.103 0.000 2.831 155 F HA 0.542 5.070 4.527 0.002 0.000 0.318 155 F C -2.006 173.714 175.800 -0.133 0.000 1.174 155 F CA -1.385 56.564 58.000 -0.085 0.000 0.918 155 F CB 0.887 39.857 39.000 -0.050 0.000 1.364 155 F HN -0.385 nan 8.300 nan 0.000 0.475 156 L N 1.957 123.166 121.223 -0.024 0.000 2.370 156 L HA 0.704 5.049 4.340 0.009 0.000 0.266 156 L C -1.113 175.729 176.870 -0.047 0.000 1.002 156 L CA -0.874 53.862 54.840 -0.173 0.000 0.818 156 L CB 2.362 44.387 42.059 -0.056 0.000 1.325 156 L HN 0.587 nan 8.230 nan 0.000 0.418 157 I N 1.782 122.276 120.570 -0.128 0.000 2.447 157 I HA 0.463 4.638 4.170 0.009 0.000 0.287 157 I C 0.032 176.152 176.117 0.004 0.000 1.023 157 I CA -0.569 60.712 61.300 -0.030 0.000 1.083 157 I CB 2.059 40.034 38.000 -0.042 0.000 1.245 157 I HN 0.638 nan 8.210 nan 0.000 0.434 158 A N 5.805 128.614 122.820 -0.018 0.000 2.437 158 A HA 0.397 4.722 4.320 0.009 0.000 0.303 158 A C -0.114 177.588 177.584 0.196 0.000 1.324 158 A CA -0.101 51.942 52.037 0.011 0.000 0.983 158 A CB -0.104 18.680 19.000 -0.359 0.000 1.142 158 A HN 0.759 nan 8.150 nan 0.000 0.541 159 E N 0.830 121.240 120.200 0.349 0.000 2.183 159 E HA 0.456 4.811 4.350 0.009 0.000 0.271 159 E C -1.387 175.415 176.600 0.337 0.000 0.919 159 E CA -0.813 55.761 56.400 0.290 0.000 0.781 159 E CB 1.064 30.890 29.700 0.211 0.000 1.140 159 E HN 0.580 nan 8.360 nan 0.000 0.402 160 Y N 2.683 123.038 120.300 0.092 0.000 2.924 160 Y HA -0.246 4.308 4.550 0.008 0.000 0.085 160 Y C -1.904 173.802 175.900 -0.324 0.000 2.077 160 Y CA 0.128 58.173 58.100 -0.092 0.000 1.050 160 Y CB -0.705 37.682 38.460 -0.121 0.000 1.711 160 Y HN 0.456 nan 8.280 nan 0.000 0.318 161 F N 3.121 122.794 119.950 -0.462 0.000 2.557 161 F HA 0.351 4.885 4.527 0.011 0.000 0.316 161 F C 0.798 176.292 175.800 -0.511 0.000 1.141 161 F CA -0.896 56.868 58.000 -0.393 0.000 0.922 161 F CB 1.735 40.592 39.000 -0.240 0.000 1.194 161 F HN 0.244 nan 8.300 nan 0.000 0.443 162 E N 0.749 120.676 120.200 -0.455 0.000 2.472 162 E HA 0.075 4.430 4.350 0.009 0.000 0.196 162 E C -0.637 175.658 176.600 -0.508 0.000 1.033 162 E CA 0.209 56.294 56.400 -0.525 0.000 0.886 162 E CB 0.315 29.656 29.700 -0.599 0.000 0.944 162 E HN 0.592 nan 8.360 nan 0.000 0.492 163 H N -0.530 118.475 119.070 -0.109 0.000 2.727 163 H HA 0.135 4.696 4.556 0.008 0.000 0.330 163 H C 0.912 176.167 175.328 -0.121 0.000 0.986 163 H CA -0.647 55.337 56.048 -0.106 0.000 1.251 163 H CB 1.840 31.566 29.762 -0.060 0.000 1.493 163 H HN -0.187 nan 8.280 nan 0.000 0.515 164 V N 2.398 122.324 119.914 0.019 0.000 2.278 164 V HA -0.338 3.787 4.120 0.009 0.000 0.251 164 V C 2.394 178.378 176.094 -0.182 0.000 1.062 164 V CA 2.488 64.746 62.300 -0.071 0.000 1.038 164 V CB -0.272 31.537 31.823 -0.025 0.000 0.646 164 V HN 0.865 nan 8.190 nan 0.000 0.447 165 E N 0.271 120.361 120.200 -0.183 0.000 2.070 165 E HA -0.336 4.020 4.350 0.009 0.000 0.197 165 E C 2.274 178.270 176.600 -1.008 0.000 1.004 165 E CA 2.068 58.193 56.400 -0.460 0.000 0.805 165 E CB -0.272 29.213 29.700 -0.358 0.000 0.744 165 E HN 0.749 nan 8.360 nan 0.000 0.451 166 E N -0.415 119.177 120.200 -1.015 0.000 2.204 166 E HA -0.160 4.195 4.350 0.009 0.000 0.194 166 E C 1.864 178.200 176.600 -0.440 0.000 0.989 166 E CA 0.785 56.568 56.400 -1.029 0.000 0.824 166 E CB -0.115 28.859 29.700 -1.209 0.000 0.756 166 E HN 0.382 nan 8.360 nan 0.000 0.477 167 A N 0.575 123.081 122.820 -0.523 0.000 1.873 167 A HA -0.118 4.207 4.320 0.009 0.000 0.215 167 A C 2.386 179.628 177.584 -0.571 0.000 1.186 167 A CA 1.322 52.780 52.037 -0.966 0.000 0.616 167 A CB -0.725 17.883 19.000 -0.654 0.000 0.823 167 A HN 0.208 nan 8.150 nan 0.000 0.442 168 V N -1.366 118.352 119.914 -0.326 0.000 2.252 168 V HA -0.306 3.820 4.120 0.009 0.000 0.249 168 V C 2.417 178.559 176.094 0.080 0.000 1.056 168 V CA 2.008 64.242 62.300 -0.110 0.000 1.022 168 V CB -1.103 30.712 31.823 -0.014 0.000 0.641 168 V HN 0.794 nan 8.190 nan 0.000 0.445 169 W N 0.079 121.345 121.300 -0.057 0.000 2.364 169 W HA -0.102 4.562 4.660 0.006 0.000 0.281 169 W C 2.615 179.169 176.519 0.058 0.000 1.219 169 W CA 1.170 58.549 57.345 0.058 0.000 1.220 169 W CB -1.426 28.134 29.460 0.167 0.000 1.127 169 W HN 0.323 nan 8.180 nan 0.000 0.556 170 A N -0.229 122.615 122.820 0.040 0.000 1.898 170 A HA -0.042 4.284 4.320 0.009 0.000 0.214 170 A C 2.210 179.629 177.584 -0.275 0.000 1.183 170 A CA 1.839 53.606 52.037 -0.450 0.000 0.622 170 A CB -0.899 17.481 19.000 -1.033 0.000 0.824 170 A HN 0.012 nan 8.150 nan 0.000 0.444 171 V N 0.349 120.130 119.914 -0.222 0.000 2.261 171 V HA -0.283 3.842 4.120 0.009 0.000 0.246 171 V C 2.367 178.438 176.094 -0.038 0.000 1.047 171 V CA 2.343 64.562 62.300 -0.135 0.000 1.015 171 V CB -0.960 30.787 31.823 -0.127 0.000 0.642 171 V HN 0.644 nan 8.190 nan 0.000 0.446 172 E N -0.202 120.008 120.200 0.016 0.000 2.171 172 E HA -0.208 4.147 4.350 0.009 0.000 0.197 172 E C 2.205 178.839 176.600 0.056 0.000 0.997 172 E CA 1.854 58.283 56.400 0.047 0.000 0.810 172 E CB -0.225 29.523 29.700 0.082 0.000 0.738 172 E HN 0.616 nan 8.360 nan 0.000 0.467 173 T N 0.832 115.434 114.554 0.081 0.000 2.894 173 T HA 0.019 4.374 4.350 0.009 0.000 0.258 173 T C 1.905 176.650 174.700 0.076 0.000 1.043 173 T CA 0.461 62.626 62.100 0.108 0.000 1.141 173 T CB -0.028 68.973 68.868 0.222 0.000 0.873 173 T HN 0.071 nan 8.240 nan 0.000 0.449 174 L N 1.501 122.744 121.223 0.033 0.000 2.141 174 L HA 0.052 4.397 4.340 0.009 0.000 0.209 174 L C 2.403 179.295 176.870 0.036 0.000 1.094 174 L CA 1.002 55.862 54.840 0.032 0.000 0.763 174 L CB -0.810 41.240 42.059 -0.015 0.000 0.908 174 L HN 0.374 nan 8.230 nan 0.000 0.437 175 I N -2.633 117.952 120.570 0.025 0.000 3.001 175 I HA -0.025 4.150 4.170 0.009 0.000 0.268 175 I C 2.353 178.490 176.117 0.033 0.000 1.267 175 I CA 0.851 62.167 61.300 0.027 0.000 1.472 175 I CB -0.529 37.482 38.000 0.018 0.000 1.089 175 I HN 0.041 nan 8.210 nan 0.000 0.468 176 A N 1.693 124.537 122.820 0.040 0.000 2.216 176 A HA -0.083 4.242 4.320 0.009 0.000 0.214 176 A C 2.414 180.023 177.584 0.042 0.000 1.160 176 A CA 1.338 53.398 52.037 0.039 0.000 0.725 176 A CB -0.696 18.331 19.000 0.045 0.000 0.784 176 A HN 0.669 nan 8.150 nan 0.000 0.472 177 S N -2.093 113.636 115.700 0.048 0.000 2.528 177 S HA 0.342 4.817 4.470 0.009 0.000 0.219 177 S C 1.566 176.191 174.600 0.042 0.000 0.985 177 S CA 1.067 59.297 58.200 0.051 0.000 0.914 177 S CB -0.339 62.901 63.200 0.065 0.000 0.776 177 S HN 1.779 nan 8.310 nan 0.000 0.526 178 G N 1.308 110.130 108.800 0.037 0.000 2.189 178 G HA2 -0.282 3.683 3.960 0.009 0.000 0.267 178 G HA3 -0.282 3.683 3.960 0.009 0.000 0.267 178 G C -0.027 174.895 174.900 0.036 0.000 0.975 178 G CA 0.606 45.725 45.100 0.031 0.000 0.644 178 G HN 0.626 nan 8.290 nan 0.000 0.537 179 K N 0.683 121.111 120.400 0.046 0.000 2.098 179 K HA 0.506 4.831 4.320 0.009 0.000 0.258 179 K C -2.626 174.016 176.600 0.070 0.000 0.973 179 K CA -2.053 54.270 56.287 0.060 0.000 0.898 179 K CB 1.245 33.786 32.500 0.070 0.000 1.057 179 K HN -0.031 nan 8.250 nan 0.000 0.447 180 P HA 0.022 nan 4.420 nan 0.000 0.268 180 P C -0.963 176.413 177.300 0.126 0.000 1.205 180 P CA -0.236 62.907 63.100 0.072 0.000 0.771 180 P CB 0.534 32.247 31.700 0.023 0.000 0.858 181 V N 2.626 122.591 119.914 0.084 0.000 2.444 181 V HA 0.619 4.744 4.120 0.009 0.000 0.294 181 V C 0.140 176.271 176.094 0.061 0.000 1.022 181 V CA -0.738 61.610 62.300 0.079 0.000 0.850 181 V CB 1.449 33.285 31.823 0.020 0.000 0.992 181 V HN 0.650 nan 8.190 nan 0.000 0.426 182 A N 4.023 126.900 122.820 0.095 0.000 2.305 182 A HA 0.927 5.253 4.320 0.009 0.000 0.322 182 A C 0.030 177.592 177.584 -0.037 0.000 1.187 182 A CA -0.299 51.756 52.037 0.029 0.000 0.825 182 A CB 1.216 20.252 19.000 0.059 0.000 1.164 182 A HN 1.334 nan 8.150 nan 0.000 0.498 183 A N 2.222 124.995 122.820 -0.078 0.000 2.319 183 A HA 0.768 5.093 4.320 0.009 0.000 0.310 183 A C 0.023 177.547 177.584 -0.100 0.000 1.152 183 A CA -0.133 51.833 52.037 -0.119 0.000 0.783 183 A CB 0.701 19.602 19.000 -0.165 0.000 1.184 183 A HN 1.388 nan 8.150 nan 0.000 0.474 184 T N 0.403 114.917 114.554 -0.067 0.000 2.863 184 T HA 0.747 5.102 4.350 0.009 0.000 0.285 184 T C -0.264 174.423 174.700 -0.023 0.000 1.009 184 T CA -0.849 61.221 62.100 -0.050 0.000 0.989 184 T CB 1.231 70.071 68.868 -0.047 0.000 1.004 184 T HN 0.422 nan 8.240 nan 0.000 0.455 185 M N 2.047 121.617 119.600 -0.051 0.000 2.404 185 M HA 0.562 5.048 4.480 0.009 0.000 0.338 185 M C 0.117 176.335 176.300 -0.136 0.000 1.150 185 M CA -1.054 54.198 55.300 -0.081 0.000 1.016 185 M CB 1.557 34.110 32.600 -0.078 0.000 1.672 185 M HN 0.952 nan 8.290 nan 0.000 0.448 186 A N 5.419 128.056 122.820 -0.306 0.000 3.078 186 A HA 0.602 4.927 4.320 0.009 0.000 0.279 186 A C -0.075 177.247 177.584 -0.437 0.000 1.594 186 A CA -0.411 51.288 52.037 -0.564 0.000 1.301 186 A CB -0.795 17.497 19.000 -1.180 0.000 1.162 186 A HN 0.820 nan 8.150 nan 0.000 0.585 187 I N -3.051 117.474 120.570 -0.075 0.000 3.191 187 I HA 0.965 5.140 4.170 0.009 0.000 0.313 187 I C 0.195 176.472 176.117 0.268 0.000 1.193 187 I CA -1.136 60.228 61.300 0.107 0.000 0.968 187 I CB 1.965 39.968 38.000 0.005 0.000 1.262 187 I HN 0.233 nan 8.210 nan 0.000 0.456 188 G N 1.216 110.167 108.800 0.252 0.000 3.016 188 G HA2 0.603 4.568 3.960 0.009 0.000 0.270 188 G HA3 0.603 4.568 3.960 0.009 0.000 0.270 188 G C -2.423 172.400 174.900 -0.129 0.000 1.352 188 G CA -1.531 43.501 45.100 -0.114 0.000 1.060 188 G HN 0.464 nan 8.290 nan 0.000 0.538 189 P HA -0.077 nan 4.420 nan 0.000 0.218 189 P C 1.184 178.438 177.300 -0.078 0.000 1.146 189 P CA 1.221 64.245 63.100 -0.126 0.000 0.813 189 P CB 0.230 31.841 31.700 -0.148 0.000 0.778 190 E N -1.007 119.150 120.200 -0.073 0.000 2.482 190 E HA 0.227 4.583 4.350 0.009 0.000 0.196 190 E C 1.073 177.670 176.600 -0.005 0.000 1.047 190 E CA 0.293 56.675 56.400 -0.030 0.000 0.869 190 E CB -0.202 29.487 29.700 -0.018 0.000 0.836 190 E HN 0.189 nan 8.360 nan 0.000 0.520 191 G N 2.264 111.064 108.800 -0.001 0.000 2.566 191 G HA2 -0.178 3.787 3.960 0.009 0.000 0.599 191 G HA3 -0.178 3.787 3.960 0.009 0.000 0.599 191 G C -0.779 174.128 174.900 0.013 0.000 1.292 191 G CA -0.390 44.714 45.100 0.007 0.000 0.922 191 G HN 0.211 nan 8.290 nan 0.000 0.514 192 D N -0.813 119.587 120.400 0.000 0.000 2.440 192 D HA 0.386 5.031 4.640 0.009 0.000 0.269 192 D C 2.069 178.341 176.300 -0.045 0.000 1.249 192 D CA -0.379 53.599 54.000 -0.038 0.000 1.055 192 D CB -0.007 40.766 40.800 -0.046 0.000 1.104 192 D HN 0.510 nan 8.370 nan 0.000 0.561 193 L N -0.875 120.263 121.223 -0.142 0.000 2.353 193 L HA -0.120 4.225 4.340 0.009 0.000 0.220 193 L C 1.587 178.393 176.870 -0.107 0.000 1.133 193 L CA 0.860 55.611 54.840 -0.148 0.000 0.798 193 L CB -0.545 41.364 42.059 -0.250 0.000 0.922 193 L HN 0.381 nan 8.230 nan 0.000 0.445 194 H N -0.689 118.457 119.070 0.128 0.000 2.586 194 H HA 0.239 4.800 4.556 0.008 0.000 0.273 194 H C 1.605 176.966 175.328 0.055 0.000 0.997 194 H CA 0.735 56.839 56.048 0.092 0.000 1.177 194 H CB 0.885 30.700 29.762 0.088 0.000 1.471 194 H HN 0.344 nan 8.280 nan 0.000 0.538 195 G N 0.915 109.790 108.800 0.125 0.000 2.159 195 G HA2 -0.276 3.690 3.960 0.009 0.000 0.227 195 G HA3 -0.276 3.690 3.960 0.009 0.000 0.227 195 G C 0.198 175.138 174.900 0.067 0.000 0.986 195 G CA 0.211 45.359 45.100 0.081 0.000 0.651 195 G HN 0.199 nan 8.290 nan 0.000 0.523 196 V N 3.309 123.271 119.914 0.080 0.000 2.446 196 V HA 0.337 4.462 4.120 0.009 0.000 0.276 196 V C -0.824 175.285 176.094 0.024 0.000 1.030 196 V CA -0.905 61.426 62.300 0.052 0.000 1.033 196 V CB 0.786 32.644 31.823 0.059 0.000 0.993 196 V HN 0.293 nan 8.190 nan 0.000 0.477 197 P HA 0.209 nan 4.420 nan 0.000 0.272 197 P C -2.282 175.012 177.300 -0.009 0.000 1.240 197 P CA -1.707 61.393 63.100 -0.000 0.000 0.791 197 P CB 0.474 32.172 31.700 -0.003 0.000 0.978 198 P HA -0.173 nan 4.420 nan 0.000 0.215 198 P C 1.728 179.013 177.300 -0.024 0.000 1.153 198 P CA 2.132 65.218 63.100 -0.023 0.000 0.853 198 P CB -0.550 31.133 31.700 -0.028 0.000 0.788 199 G N 0.122 108.909 108.800 -0.021 0.000 2.491 199 G HA2 -0.332 3.633 3.960 0.009 0.000 0.218 199 G HA3 -0.332 3.633 3.960 0.009 0.000 0.218 199 G C 1.634 176.522 174.900 -0.020 0.000 1.180 199 G CA 1.136 46.223 45.100 -0.021 0.000 0.774 199 G HN 0.343 nan 8.290 nan 0.000 0.562 200 E N 0.551 120.742 120.200 -0.015 0.000 2.077 200 E HA -0.033 4.323 4.350 0.009 0.000 0.193 200 E C 2.744 179.333 176.600 -0.018 0.000 0.989 200 E CA 1.095 57.488 56.400 -0.013 0.000 0.800 200 E CB -0.314 29.384 29.700 -0.004 0.000 0.746 200 E HN 0.337 nan 8.360 nan 0.000 0.452 201 A N 1.295 124.102 122.820 -0.021 0.000 1.908 201 A HA -0.139 4.187 4.320 0.009 0.000 0.218 201 A C 2.433 179.991 177.584 -0.044 0.000 1.181 201 A CA 1.946 53.963 52.037 -0.033 0.000 0.627 201 A CB -0.894 18.085 19.000 -0.036 0.000 0.818 201 A HN 0.448 nan 8.150 nan 0.000 0.445 202 A N -0.577 122.218 122.820 -0.040 0.000 1.877 202 A HA -0.033 4.292 4.320 0.009 0.000 0.216 202 A C 2.237 179.795 177.584 -0.042 0.000 1.186 202 A CA 1.854 53.864 52.037 -0.045 0.000 0.620 202 A CB -1.065 17.911 19.000 -0.040 0.000 0.822 202 A HN 0.426 nan 8.150 nan 0.000 0.443 203 V N 0.047 119.940 119.914 -0.034 0.000 2.332 203 V HA -0.302 3.823 4.120 0.009 0.000 0.248 203 V C 2.656 178.733 176.094 -0.028 0.000 1.055 203 V CA 2.414 64.696 62.300 -0.029 0.000 1.038 203 V CB -0.830 30.980 31.823 -0.022 0.000 0.651 203 V HN 0.545 nan 8.190 nan 0.000 0.450 204 R N -0.641 119.842 120.500 -0.028 0.000 2.115 204 R HA 0.004 4.349 4.340 0.009 0.000 0.226 204 R C 2.231 178.509 176.300 -0.037 0.000 1.100 204 R CA 1.005 57.090 56.100 -0.024 0.000 0.980 204 R CB -0.286 30.000 30.300 -0.022 0.000 0.875 204 R HN 0.424 nan 8.270 nan 0.000 0.445 205 L N 0.423 121.612 121.223 -0.056 0.000 2.072 205 L HA -0.137 4.209 4.340 0.009 0.000 0.205 205 L C 2.486 179.321 176.870 -0.057 0.000 1.079 205 L CA 0.975 55.770 54.840 -0.076 0.000 0.752 205 L CB -0.555 41.447 42.059 -0.096 0.000 0.906 205 L HN 0.114 nan 8.230 nan 0.000 0.436 206 V N -2.637 117.249 119.914 -0.047 0.000 2.307 206 V HA -0.225 3.901 4.120 0.009 0.000 0.245 206 V C 2.304 178.381 176.094 -0.028 0.000 1.045 206 V CA 1.417 63.694 62.300 -0.039 0.000 1.024 206 V CB -0.851 30.946 31.823 -0.042 0.000 0.651 206 V HN 0.345 nan 8.190 nan 0.000 0.449 207 K N 1.295 121.681 120.400 -0.023 0.000 2.152 207 K HA -0.026 4.299 4.320 0.009 0.000 0.206 207 K C 2.213 178.809 176.600 -0.007 0.000 1.048 207 K CA 1.554 57.833 56.287 -0.013 0.000 0.933 207 K CB -0.491 32.005 32.500 -0.007 0.000 0.721 207 K HN 0.618 nan 8.250 nan 0.000 0.447 208 A N 0.097 122.910 122.820 -0.011 0.000 2.206 208 A HA 0.124 4.449 4.320 0.009 0.000 0.211 208 A C 1.398 178.977 177.584 -0.009 0.000 1.158 208 A CA 1.096 53.131 52.037 -0.003 0.000 0.761 208 A CB -0.120 18.874 19.000 -0.010 0.000 0.801 208 A HN 0.436 nan 8.150 nan 0.000 0.473 209 G N -2.612 106.179 108.800 -0.016 0.000 2.175 209 G HA2 0.199 4.164 3.960 0.009 0.000 0.182 209 G HA3 0.199 4.164 3.960 0.009 0.000 0.182 209 G C 0.262 175.153 174.900 -0.015 0.000 1.003 209 G CA 0.012 45.105 45.100 -0.011 0.000 0.666 209 G HN 1.439 nan 8.290 nan 0.000 0.506 210 A N 0.416 123.219 122.820 -0.028 0.000 2.409 210 A HA 0.752 5.077 4.320 0.009 0.000 0.262 210 A C 1.326 178.903 177.584 -0.011 0.000 1.113 210 A CA 0.986 53.006 52.037 -0.027 0.000 0.790 210 A CB 0.725 19.693 19.000 -0.055 0.000 1.046 210 A HN 0.788 nan 8.150 nan 0.000 0.496 211 S N 1.281 116.990 115.700 0.014 0.000 2.501 211 S HA 0.238 4.713 4.470 0.009 0.000 0.220 211 S C 0.337 174.990 174.600 0.088 0.000 0.997 211 S CA 0.535 58.763 58.200 0.047 0.000 0.919 211 S CB -0.286 62.958 63.200 0.073 0.000 0.778 211 S HN 0.641 nan 8.310 nan 0.000 0.523 212 I N 1.861 122.459 120.570 0.047 0.000 2.569 212 I HA 0.484 4.660 4.170 0.009 0.000 0.290 212 I C -1.239 174.864 176.117 -0.025 0.000 1.088 212 I CA -1.023 60.302 61.300 0.042 0.000 1.047 212 I CB 2.109 40.127 38.000 0.030 0.000 1.237 212 I HN 0.020 nan 8.210 nan 0.000 0.421 213 I N 2.511 123.060 120.570 -0.035 0.000 3.074 213 I HA 1.095 5.271 4.170 0.009 0.000 0.310 213 I C -0.030 176.051 176.117 -0.060 0.000 1.153 213 I CA -0.244 61.021 61.300 -0.059 0.000 0.993 213 I CB 2.149 40.116 38.000 -0.056 0.000 1.237 213 I HN 0.682 nan 8.210 nan 0.000 0.443 214 G N 1.540 110.301 108.800 -0.065 0.000 2.392 214 G HA2 0.518 4.484 3.960 0.009 0.000 0.260 214 G HA3 0.518 4.484 3.960 0.009 0.000 0.260 214 G C -1.919 172.953 174.900 -0.046 0.000 1.226 214 G CA -0.195 44.874 45.100 -0.051 0.000 0.913 214 G HN 0.851 nan 8.290 nan 0.000 0.483 215 V N 1.800 121.695 119.914 -0.032 0.000 2.962 215 V HA 0.831 4.956 4.120 0.009 0.000 0.313 215 V C -0.809 175.273 176.094 -0.021 0.000 1.099 215 V CA -0.580 61.709 62.300 -0.019 0.000 0.971 215 V CB 1.916 33.745 31.823 0.012 0.000 1.028 215 V HN 1.314 nan 8.190 nan 0.000 0.430 216 N N 0.184 118.875 118.700 -0.015 0.000 2.823 216 N HA 0.200 4.946 4.740 0.009 0.000 0.251 216 N C 0.049 175.571 175.510 0.021 0.000 1.392 216 N CA -0.006 53.038 53.050 -0.010 0.000 0.864 216 N CB 1.299 39.785 38.487 -0.001 0.000 1.481 216 N HN 0.835 nan 8.380 nan 0.000 0.508 217 c N -0.689 117.918 118.600 0.011 0.000 4.135 217 c HA -0.158 4.418 4.570 0.009 0.000 0.289 217 c C 1.111 175.261 174.090 0.101 0.000 1.517 217 c CA 1.329 57.683 56.329 0.041 0.000 2.043 217 c CB -3.060 39.565 42.510 0.192 0.000 1.362 217 c HN 0.856 nan 8.230 nan 0.000 0.789 218 H N -2.057 116.915 119.070 -0.163 0.000 2.800 218 H HA 0.475 5.037 4.556 0.010 0.000 0.257 218 H C 0.653 175.506 175.328 -0.791 0.000 0.967 218 H CA 0.950 56.744 56.048 -0.422 0.000 1.192 218 H CB 0.279 29.756 29.762 -0.476 0.000 1.441 218 H HN 0.527 nan 8.280 nan 0.000 0.461 219 F N 0.395 120.337 119.950 -0.014 0.000 2.640 219 F HA 0.261 4.793 4.527 0.008 0.000 0.324 219 F C 0.086 175.811 175.800 -0.124 0.000 1.077 219 F CA -1.472 56.487 58.000 -0.069 0.000 0.965 219 F CB 0.827 39.808 39.000 -0.031 0.000 1.351 219 F HN -0.060 nan 8.300 nan 0.000 0.487 220 D N 0.570 121.030 120.400 0.099 0.000 2.352 220 D HA 0.119 4.765 4.640 0.009 0.000 0.238 220 D C -2.213 174.070 176.300 -0.030 0.000 1.286 220 D CA -1.304 52.690 54.000 -0.011 0.000 0.923 220 D CB -0.223 40.556 40.800 -0.034 0.000 1.146 220 D HN 0.115 nan 8.370 nan 0.000 0.471 221 P HA -0.155 nan 4.420 nan 0.000 0.215 221 P C 1.192 178.505 177.300 0.023 0.000 1.157 221 P CA 1.916 64.919 63.100 -0.161 0.000 0.874 221 P CB -0.039 31.508 31.700 -0.256 0.000 0.790 222 T N -0.556 114.032 114.554 0.056 0.000 2.674 222 T HA -0.102 4.253 4.350 0.009 0.000 0.265 222 T C 1.788 176.495 174.700 0.012 0.000 1.039 222 T CA 1.176 63.315 62.100 0.064 0.000 1.150 222 T CB -0.963 67.946 68.868 0.068 0.000 0.864 222 T HN 0.065 nan 8.240 nan 0.000 0.427 223 I N 1.231 121.783 120.570 -0.030 0.000 2.286 223 I HA -0.159 4.016 4.170 0.009 0.000 0.248 223 I C 2.680 178.748 176.117 -0.083 0.000 1.115 223 I CA 0.857 62.089 61.300 -0.113 0.000 1.392 223 I CB -0.373 37.499 38.000 -0.213 0.000 1.065 223 I HN 0.179 nan 8.210 nan 0.000 0.418 224 S N 0.955 116.660 115.700 0.008 0.000 2.368 224 S HA -0.110 4.365 4.470 0.009 0.000 0.225 224 S C 1.966 176.586 174.600 0.034 0.000 1.030 224 S CA 1.258 59.482 58.200 0.039 0.000 0.999 224 S CB -0.335 62.888 63.200 0.039 0.000 0.844 224 S HN 0.367 nan 8.310 nan 0.000 0.459 225 L N 0.822 122.081 121.223 0.061 0.000 2.291 225 L HA -0.009 4.336 4.340 0.009 0.000 0.214 225 L C 2.317 179.204 176.870 0.028 0.000 1.120 225 L CA 0.919 55.805 54.840 0.077 0.000 0.799 225 L CB -0.364 41.772 42.059 0.129 0.000 0.925 225 L HN 0.240 nan 8.230 nan 0.000 0.446 226 K N -0.444 119.955 120.400 -0.002 0.000 2.148 226 K HA -0.090 4.235 4.320 0.009 0.000 0.204 226 K C 2.054 178.631 176.600 -0.039 0.000 1.050 226 K CA 1.519 57.790 56.287 -0.027 0.000 0.942 226 K CB -0.080 32.388 32.500 -0.055 0.000 0.724 226 K HN 0.252 nan 8.250 nan 0.000 0.446 227 T N 0.811 115.337 114.554 -0.047 0.000 2.777 227 T HA -0.088 4.267 4.350 0.009 0.000 0.266 227 T C 1.968 176.655 174.700 -0.023 0.000 1.040 227 T CA 0.925 62.998 62.100 -0.045 0.000 1.141 227 T CB -0.111 68.731 68.868 -0.043 0.000 0.868 227 T HN -0.066 nan 8.240 nan 0.000 0.444 228 V N 1.786 121.697 119.914 -0.006 0.000 2.343 228 V HA -0.186 3.939 4.120 0.009 0.000 0.247 228 V C 2.526 178.614 176.094 -0.009 0.000 1.051 228 V CA 1.756 64.055 62.300 -0.001 0.000 1.036 228 V CB -0.528 31.308 31.823 0.021 0.000 0.654 228 V HN 0.471 nan 8.190 nan 0.000 0.451 229 K N -0.028 120.367 120.400 -0.008 0.000 2.057 229 K HA -0.169 4.157 4.320 0.009 0.000 0.207 229 K C 2.103 178.690 176.600 -0.021 0.000 1.049 229 K CA 1.625 57.904 56.287 -0.014 0.000 0.931 229 K CB -0.234 32.260 32.500 -0.011 0.000 0.714 229 K HN 0.404 nan 8.250 nan 0.000 0.440 230 L N 0.471 121.679 121.223 -0.024 0.000 2.093 230 L HA -0.152 4.193 4.340 0.009 0.000 0.208 230 L C 2.635 179.489 176.870 -0.026 0.000 1.085 230 L CA 1.182 56.006 54.840 -0.026 0.000 0.755 230 L CB -0.282 41.759 42.059 -0.031 0.000 0.904 230 L HN 0.306 nan 8.230 nan 0.000 0.435 231 M N -0.521 119.063 119.600 -0.026 0.000 2.159 231 M HA -0.230 4.256 4.480 0.009 0.000 0.263 231 M C 2.346 178.628 176.300 -0.030 0.000 1.063 231 M CA 1.617 56.900 55.300 -0.029 0.000 1.110 231 M CB -0.330 32.252 32.600 -0.030 0.000 1.374 231 M HN 0.148 nan 8.290 nan 0.000 0.411 232 K N 0.814 121.197 120.400 -0.029 0.000 2.155 232 K HA -0.133 4.192 4.320 0.009 0.000 0.203 232 K C 1.510 178.090 176.600 -0.032 0.000 1.052 232 K CA 1.215 57.482 56.287 -0.033 0.000 0.948 232 K CB 0.130 32.611 32.500 -0.031 0.000 0.728 232 K HN 0.376 nan 8.250 nan 0.000 0.448 233 E N -0.520 119.664 120.200 -0.028 0.000 2.152 233 E HA -0.086 4.269 4.350 0.009 0.000 0.192 233 E C 1.936 178.521 176.600 -0.025 0.000 0.983 233 E CA 0.825 57.210 56.400 -0.025 0.000 0.818 233 E CB 0.001 29.687 29.700 -0.022 0.000 0.758 233 E HN 0.503 nan 8.360 nan 0.000 0.467 234 G N 1.669 110.454 108.800 -0.025 0.000 2.414 234 G HA2 -0.220 3.745 3.960 0.009 0.000 0.215 234 G HA3 -0.220 3.745 3.960 0.009 0.000 0.215 234 G C 1.604 176.488 174.900 -0.027 0.000 1.188 234 G CA 0.316 45.401 45.100 -0.024 0.000 0.783 234 G HN 0.072 nan 8.290 nan 0.000 0.537 235 L N 0.233 121.437 121.223 -0.032 0.000 2.079 235 L HA -0.100 4.245 4.340 0.009 0.000 0.210 235 L C 2.911 179.760 176.870 -0.036 0.000 1.081 235 L CA 1.337 56.155 54.840 -0.037 0.000 0.752 235 L CB -0.412 41.619 42.059 -0.046 0.000 0.896 235 L HN 0.339 nan 8.230 nan 0.000 0.433 236 E N 0.158 120.338 120.200 -0.034 0.000 2.047 236 E HA -0.170 4.186 4.350 0.009 0.000 0.191 236 E C 2.264 178.849 176.600 -0.026 0.000 0.987 236 E CA 1.052 57.433 56.400 -0.032 0.000 0.799 236 E CB -0.189 29.493 29.700 -0.031 0.000 0.752 236 E HN 0.475 nan 8.360 nan 0.000 0.449 237 A N 1.005 123.811 122.820 -0.023 0.000 2.125 237 A HA -0.010 4.315 4.320 0.009 0.000 0.219 237 A C 2.053 179.626 177.584 -0.018 0.000 1.156 237 A CA 1.425 53.451 52.037 -0.019 0.000 0.671 237 A CB -0.223 18.767 19.000 -0.017 0.000 0.794 237 A HN 0.245 nan 8.150 nan 0.000 0.459 238 A N -1.897 120.910 122.820 -0.021 0.000 2.465 238 A HA 0.375 4.700 4.320 0.009 0.000 0.255 238 A C 0.763 178.334 177.584 -0.022 0.000 1.274 238 A CA 0.417 52.442 52.037 -0.020 0.000 0.920 238 A CB 0.020 19.008 19.000 -0.020 0.000 1.033 238 A HN 0.351 nan 8.150 nan 0.000 0.516 239 Q N -1.260 118.525 119.800 -0.025 0.000 2.494 239 Q HA -0.196 4.150 4.340 0.009 0.000 0.266 239 Q C -0.378 175.603 176.000 -0.032 0.000 1.053 239 Q CA 0.961 56.748 55.803 -0.026 0.000 1.029 239 Q CB -2.259 26.466 28.738 -0.022 0.000 1.423 239 Q HN 0.671 nan 8.270 nan 0.000 0.516 240 L N -0.145 121.056 121.223 -0.036 0.000 2.352 240 L HA 0.615 4.961 4.340 0.009 0.000 0.269 240 L C 0.279 177.114 176.870 -0.059 0.000 1.034 240 L CA -0.722 54.092 54.840 -0.044 0.000 0.806 240 L CB 1.256 43.291 42.059 -0.041 0.000 1.244 240 L HN -0.204 nan 8.230 nan 0.000 0.447 241 K N 1.099 121.455 120.400 -0.073 0.000 2.469 241 K HA 0.898 5.223 4.320 0.009 0.000 0.254 241 K C -1.654 174.862 176.600 -0.140 0.000 0.939 241 K CA -0.407 55.816 56.287 -0.106 0.000 0.812 241 K CB 2.285 34.720 32.500 -0.109 0.000 1.301 241 K HN 0.666 nan 8.250 nan 0.000 0.433 242 A N 1.946 124.650 122.820 -0.193 0.000 2.590 242 A HA 0.444 4.769 4.320 0.009 0.000 0.294 242 A C -1.728 175.690 177.584 -0.277 0.000 1.046 242 A CA -0.853 51.043 52.037 -0.235 0.000 0.684 242 A CB 0.205 19.140 19.000 -0.110 0.000 1.279 242 A HN 0.836 nan 8.150 nan 0.000 0.415 243 H N 0.035 119.087 119.070 -0.030 0.000 2.690 243 H HA 0.579 5.138 4.556 0.005 0.000 0.365 243 H C -0.191 175.123 175.328 -0.023 0.000 1.142 243 H CA 0.569 56.604 56.048 -0.022 0.000 1.417 243 H CB 0.501 30.256 29.762 -0.012 0.000 1.446 243 H HN 0.530 nan 8.280 nan 0.000 0.599 244 L N 2.986 124.269 121.223 0.099 0.000 2.342 244 L HA 0.541 4.886 4.340 0.009 0.000 0.271 244 L C -0.168 176.734 176.870 0.053 0.000 1.008 244 L CA -0.798 54.066 54.840 0.040 0.000 0.818 244 L CB 1.378 43.445 42.059 0.014 0.000 1.296 244 L HN 0.622 nan 8.230 nan 0.000 0.427 245 M N 0.855 120.450 119.600 -0.008 0.000 2.593 245 M HA 0.837 5.323 4.480 0.009 0.000 0.290 245 M C -1.209 175.075 176.300 -0.026 0.000 1.244 245 M CA -0.466 54.810 55.300 -0.040 0.000 0.857 245 M CB 2.587 34.997 32.600 -0.317 0.000 1.738 245 M HN 0.490 nan 8.290 nan 0.000 0.461 246 S N 0.937 116.650 115.700 0.022 0.000 2.572 246 S HA 0.514 4.989 4.470 0.009 0.000 0.274 246 S C -1.276 173.344 174.600 0.032 0.000 1.150 246 S CA -0.737 57.498 58.200 0.059 0.000 0.944 246 S CB 1.729 65.046 63.200 0.194 0.000 1.071 246 S HN 0.861 nan 8.310 nan 0.000 0.479 247 Q N 2.114 121.876 119.800 -0.064 0.000 3.075 247 Q HA 0.342 4.687 4.340 0.009 0.000 0.318 247 Q C -2.632 173.241 176.000 -0.212 0.000 0.907 247 Q CA -1.719 53.978 55.803 -0.176 0.000 0.882 247 Q CB 1.733 30.388 28.738 -0.139 0.000 1.386 247 Q HN 0.554 nan 8.270 nan 0.000 0.408 248 P HA 0.057 nan 4.420 nan 0.000 0.275 248 P C -0.156 177.047 177.300 -0.162 0.000 1.266 248 P CA -0.337 62.642 63.100 -0.202 0.000 0.793 248 P CB 1.315 32.849 31.700 -0.276 0.000 1.074 249 L N 0.007 121.135 121.223 -0.158 0.000 2.436 249 L HA 0.231 4.576 4.340 0.009 0.000 0.265 249 L C 1.744 178.500 176.870 -0.191 0.000 1.168 249 L CA -0.374 54.325 54.840 -0.234 0.000 0.815 249 L CB 0.250 42.092 42.059 -0.360 0.000 1.109 249 L HN 0.410 nan 8.230 nan 0.000 0.462 250 A N 1.679 124.194 122.820 -0.508 0.000 2.275 250 A HA 0.152 4.477 4.320 0.009 0.000 0.212 250 A C -0.124 177.080 177.584 -0.633 0.000 1.201 250 A CA 0.085 51.608 52.037 -0.856 0.000 0.843 250 A CB -0.278 17.810 19.000 -1.520 0.000 0.873 250 A HN 0.524 nan 8.150 nan 0.000 0.492 251 Y N -0.344 119.819 120.300 -0.229 0.000 2.320 251 Y HA 0.440 4.996 4.550 0.009 0.000 0.334 251 Y C 0.620 176.512 175.900 -0.013 0.000 1.055 251 Y CA -1.300 56.744 58.100 -0.094 0.000 1.143 251 Y CB 0.243 38.676 38.460 -0.045 0.000 1.193 251 Y HN 0.322 nan 8.280 nan 0.000 0.477 252 H N 1.027 120.168 119.070 0.118 0.000 2.848 252 H HA 0.202 4.763 4.556 0.009 0.000 0.341 252 H C -0.100 175.298 175.328 0.117 0.000 1.060 252 H CA 0.520 56.619 56.048 0.085 0.000 1.444 252 H CB 0.770 30.577 29.762 0.075 0.000 1.446 252 H HN 0.678 nan 8.280 nan 0.000 0.583 253 T N 7.425 121.877 114.554 -0.169 0.000 3.823 253 T HA 0.148 4.503 4.350 0.009 0.000 0.261 253 T C -1.927 172.746 174.700 -0.046 0.000 0.983 253 T CA -0.680 61.411 62.100 -0.014 0.000 1.151 253 T CB 0.255 69.168 68.868 0.074 0.000 1.062 253 T HN 0.617 nan 8.240 nan 0.000 0.542 254 P HA -0.011 nan 4.420 nan 0.000 0.226 254 P C 0.565 177.871 177.300 0.011 0.000 1.153 254 P CA 0.879 63.937 63.100 -0.070 0.000 0.777 254 P CB 0.239 31.910 31.700 -0.048 0.000 0.794 255 D N -0.556 119.866 120.400 0.037 0.000 2.349 255 D HA 0.161 4.807 4.640 0.009 0.000 0.214 255 D C 0.852 177.191 176.300 0.065 0.000 1.063 255 D CA -0.244 53.785 54.000 0.047 0.000 0.847 255 D CB -0.630 40.197 40.800 0.046 0.000 0.933 255 D HN 0.066 nan 8.370 nan 0.000 0.513 256 A N 0.982 123.866 122.820 0.107 0.000 2.386 256 A HA 0.377 4.703 4.320 0.009 0.000 0.248 256 A C 0.699 178.389 177.584 0.176 0.000 1.082 256 A CA -0.556 51.564 52.037 0.138 0.000 0.789 256 A CB 0.175 19.293 19.000 0.196 0.000 1.025 256 A HN 0.423 nan 8.150 nan 0.000 0.490 257 N N 0.610 119.391 118.700 0.136 0.000 2.593 257 N HA 0.197 4.942 4.740 0.009 0.000 0.304 257 N C 0.785 176.444 175.510 0.248 0.000 1.296 257 N CA -0.390 52.738 53.050 0.131 0.000 0.950 257 N CB 0.464 38.986 38.487 0.059 0.000 1.127 257 N HN 0.631 nan 8.380 nan 0.000 0.587 258 K N -0.460 120.048 120.400 0.180 0.000 2.286 258 K HA -0.208 4.118 4.320 0.009 0.000 0.203 258 K C 1.142 177.902 176.600 0.266 0.000 1.045 258 K CA 1.522 57.960 56.287 0.253 0.000 0.935 258 K CB -0.313 32.257 32.500 0.116 0.000 0.737 258 K HN 0.573 nan 8.250 nan 0.000 0.460 259 Q N 0.922 120.771 119.800 0.082 0.000 2.472 259 Q HA 0.083 4.428 4.340 0.009 0.000 0.208 259 Q C 0.702 176.463 176.000 -0.399 0.000 0.958 259 Q CA 0.623 56.379 55.803 -0.079 0.000 0.932 259 Q CB 0.231 28.902 28.738 -0.113 0.000 1.007 259 Q HN 0.593 nan 8.270 nan 0.000 0.508 260 G N 1.059 109.578 108.800 -0.468 0.000 2.710 260 G HA2 -0.302 3.663 3.960 0.009 0.000 0.668 260 G HA3 -0.302 3.663 3.960 0.009 0.000 0.668 260 G C 0.205 174.820 174.900 -0.475 0.000 1.320 260 G CA -0.226 44.282 45.100 -0.987 0.000 0.860 260 G HN 0.389 nan 8.290 nan 0.000 0.538 261 F N -0.654 118.913 119.950 -0.638 0.000 2.333 261 F HA 0.135 4.667 4.527 0.009 0.000 0.300 261 F C 2.352 177.910 175.800 -0.404 0.000 1.083 261 F CA 1.285 59.066 58.000 -0.365 0.000 1.395 261 F CB -0.272 38.607 39.000 -0.201 0.000 1.056 261 F HN 0.293 nan 8.300 nan 0.000 0.529 262 I N 1.420 121.428 120.570 -0.936 0.000 2.335 262 I HA -0.270 3.906 4.170 0.009 0.000 0.251 262 I C 1.519 177.246 176.117 -0.649 0.000 1.129 262 I CA 1.363 61.833 61.300 -1.384 0.000 1.402 262 I CB -0.555 36.695 38.000 -1.249 0.000 1.069 262 I HN 0.138 nan 8.210 nan 0.000 0.424 263 D N 0.513 120.675 120.400 -0.395 0.000 2.317 263 D HA 0.103 4.748 4.640 0.009 0.000 0.211 263 D C 0.847 177.071 176.300 -0.127 0.000 0.966 263 D CA 0.383 54.257 54.000 -0.210 0.000 0.876 263 D CB -0.010 40.694 40.800 -0.159 0.000 0.927 263 D HN 0.197 nan 8.370 nan 0.000 0.519 264 L N 2.219 123.369 121.223 -0.121 0.000 2.485 264 L HA 0.033 4.378 4.340 0.009 0.000 0.275 264 L C -0.942 175.910 176.870 -0.030 0.000 1.207 264 L CA -1.038 53.775 54.840 -0.046 0.000 0.855 264 L CB 0.487 42.541 42.059 -0.009 0.000 1.114 264 L HN -0.089 nan 8.230 nan 0.000 0.485 265 P HA -0.138 nan 4.420 nan 0.000 0.225 265 P C 0.602 177.892 177.300 -0.016 0.000 1.148 265 P CA 1.045 64.138 63.100 -0.011 0.000 0.779 265 P CB 0.293 31.991 31.700 -0.003 0.000 0.780 266 E N -1.203 118.986 120.200 -0.018 0.000 2.481 266 E HA 0.034 4.390 4.350 0.009 0.000 0.195 266 E C 0.436 176.966 176.600 -0.118 0.000 1.047 266 E CA -0.148 56.227 56.400 -0.042 0.000 0.867 266 E CB -0.680 29.004 29.700 -0.028 0.000 0.858 266 E HN 0.254 nan 8.360 nan 0.000 0.513 267 F N 2.556 122.346 119.950 -0.267 0.000 2.504 267 F HA 0.180 4.712 4.527 0.009 0.000 0.369 267 F C -1.579 173.963 175.800 -0.429 0.000 1.082 267 F CA -1.880 55.864 58.000 -0.427 0.000 1.216 267 F CB 1.095 39.739 39.000 -0.593 0.000 1.108 267 F HN -0.079 nan 8.300 nan 0.000 0.554 268 P HA 0.142 nan 4.420 nan 0.000 0.291 268 P C 0.357 177.149 177.300 -0.847 0.000 1.341 268 P CA 0.460 62.590 63.100 -1.617 0.000 0.999 268 P CB 0.117 30.476 31.700 -2.235 0.000 1.501 269 F N -0.087 119.676 119.950 -0.312 0.000 2.641 269 F HA 0.438 4.970 4.527 0.009 0.000 0.302 269 F C 1.601 177.341 175.800 -0.099 0.000 1.098 269 F CA -0.201 57.700 58.000 -0.165 0.000 1.318 269 F CB 0.592 39.507 39.000 -0.141 0.000 1.035 269 F HN -0.044 nan 8.300 nan 0.000 0.551 270 G N -0.085 108.724 108.800 0.016 0.000 4.238 270 G HA2 0.256 4.221 3.960 0.009 0.000 0.292 270 G HA3 0.256 4.221 3.960 0.009 0.000 0.292 270 G C 0.800 175.698 174.900 -0.004 0.000 1.036 270 G CA -0.111 45.006 45.100 0.027 0.000 0.812 270 G HN 0.254 nan 8.290 nan 0.000 0.489 271 L N -0.255 120.935 121.223 -0.055 0.000 2.492 271 L HA 0.128 4.473 4.340 0.009 0.000 0.223 271 L C 2.397 179.294 176.870 0.046 0.000 1.132 271 L CA 0.195 54.950 54.840 -0.141 0.000 0.850 271 L CB 0.048 41.747 42.059 -0.599 0.000 0.966 271 L HN 0.090 nan 8.230 nan 0.000 0.454 272 E N 0.751 121.030 120.200 0.131 0.000 2.113 272 E HA -0.247 4.109 4.350 0.009 0.000 0.210 272 E C -0.539 176.166 176.600 0.176 0.000 1.040 272 E CA 2.020 58.533 56.400 0.188 0.000 0.847 272 E CB -1.479 28.307 29.700 0.144 0.000 0.755 272 E HN 0.389 nan 8.360 nan 0.000 0.459 273 P HA -0.145 nan 4.420 nan 0.000 0.218 273 P C 0.529 177.918 177.300 0.147 0.000 1.146 273 P CA 1.398 64.572 63.100 0.123 0.000 0.813 273 P CB 0.035 31.794 31.700 0.098 0.000 0.778 274 R N -1.029 119.584 120.500 0.187 0.000 2.275 274 R HA 0.094 4.439 4.340 0.009 0.000 0.199 274 R C 0.305 176.759 176.300 0.255 0.000 0.989 274 R CA -0.061 56.182 56.100 0.238 0.000 1.016 274 R CB -0.410 30.047 30.300 0.262 0.000 0.918 274 R HN 0.064 nan 8.270 nan 0.000 0.473 275 V N 2.489 122.558 119.914 0.258 0.000 2.644 275 V HA -0.038 4.087 4.120 0.009 0.000 0.305 275 V C 0.812 176.930 176.094 0.040 0.000 1.053 275 V CA -0.254 62.123 62.300 0.128 0.000 1.186 275 V CB 0.464 32.393 31.823 0.177 0.000 0.895 275 V HN 0.288 nan 8.190 nan 0.000 0.490 276 A N 4.967 127.709 122.820 -0.130 0.000 2.498 276 A HA 0.477 4.803 4.320 0.009 0.000 0.239 276 A C 0.855 178.451 177.584 0.020 0.000 1.068 276 A CA 0.264 52.222 52.037 -0.131 0.000 0.766 276 A CB 0.008 18.773 19.000 -0.392 0.000 1.003 276 A HN 1.069 nan 8.150 nan 0.000 0.497 277 T N -0.357 114.226 114.554 0.048 0.000 2.788 277 T HA 0.329 4.684 4.350 0.009 0.000 0.280 277 T C 1.335 175.973 174.700 -0.103 0.000 0.984 277 T CA 0.066 62.202 62.100 0.059 0.000 0.972 277 T CB 0.592 69.550 68.868 0.149 0.000 1.039 277 T HN 0.781 nan 8.240 nan 0.000 0.530 278 R N -0.645 119.646 120.500 -0.349 0.000 2.148 278 R HA -0.041 4.304 4.340 0.009 0.000 0.227 278 R C 1.595 177.565 176.300 -0.549 0.000 1.103 278 R CA 1.148 56.931 56.100 -0.528 0.000 0.983 278 R CB -0.632 29.229 30.300 -0.733 0.000 0.874 278 R HN 0.789 nan 8.270 nan 0.000 0.451 279 W N 1.839 123.181 121.300 0.070 0.000 2.418 279 W HA 0.007 4.673 4.660 0.009 0.000 0.292 279 W C 1.672 178.243 176.519 0.087 0.000 1.213 279 W CA 0.445 57.847 57.345 0.096 0.000 1.283 279 W CB -0.197 29.355 29.460 0.152 0.000 1.119 279 W HN 0.045 nan 8.180 nan 0.000 0.542 280 D N 0.667 121.179 120.400 0.187 0.000 2.117 280 D HA -0.169 4.476 4.640 0.009 0.000 0.197 280 D C 2.114 178.487 176.300 0.123 0.000 0.987 280 D CA 1.313 55.391 54.000 0.129 0.000 0.829 280 D CB -0.433 40.397 40.800 0.049 0.000 0.961 280 D HN 0.035 nan 8.370 nan 0.000 0.460 281 I N 1.090 121.690 120.570 0.051 0.000 2.315 281 I HA -0.174 4.001 4.170 0.009 0.000 0.248 281 I C 2.301 178.527 176.117 0.182 0.000 1.117 281 I CA 1.031 62.409 61.300 0.130 0.000 1.404 281 I CB -1.029 36.971 38.000 -0.001 0.000 1.071 281 I HN 0.095 nan 8.210 nan 0.000 0.419 282 Q N 0.307 120.164 119.800 0.095 0.000 2.119 282 Q HA -0.227 4.119 4.340 0.009 0.000 0.201 282 Q C 2.235 178.303 176.000 0.114 0.000 0.972 282 Q CA 1.340 57.196 55.803 0.090 0.000 0.847 282 Q CB -0.092 28.714 28.738 0.113 0.000 0.903 282 Q HN 0.457 nan 8.270 nan 0.000 0.433 283 K N 0.274 120.773 120.400 0.164 0.000 2.057 283 K HA -0.217 4.109 4.320 0.009 0.000 0.206 283 K C 2.117 178.814 176.600 0.162 0.000 1.050 283 K CA 1.189 57.569 56.287 0.155 0.000 0.935 283 K CB -0.225 32.376 32.500 0.168 0.000 0.715 283 K HN 0.167 nan 8.250 nan 0.000 0.439 284 Y N 1.076 121.431 120.300 0.091 0.000 2.128 284 Y HA -0.189 4.366 4.550 0.008 0.000 0.284 284 Y C 1.962 177.921 175.900 0.100 0.000 1.154 284 Y CA 1.507 59.665 58.100 0.096 0.000 1.149 284 Y CB -0.847 37.679 38.460 0.109 0.000 0.976 284 Y HN 0.134 nan 8.280 nan 0.000 0.505 285 A N 0.744 123.350 122.820 -0.357 0.000 1.883 285 A HA -0.231 4.094 4.320 0.009 0.000 0.217 285 A C 2.322 179.801 177.584 -0.174 0.000 1.186 285 A CA 2.159 53.945 52.037 -0.419 0.000 0.624 285 A CB -0.839 18.049 19.000 -0.188 0.000 0.822 285 A HN 0.485 nan 8.150 nan 0.000 0.444 286 R N 0.192 120.660 120.500 -0.054 0.000 2.073 286 R HA -0.115 4.230 4.340 0.009 0.000 0.234 286 R C 1.946 178.289 176.300 0.072 0.000 1.134 286 R CA 2.214 58.331 56.100 0.028 0.000 0.952 286 R CB -0.680 29.646 30.300 0.043 0.000 0.850 286 R HN 0.684 nan 8.270 nan 0.000 0.433 287 E N -0.516 119.715 120.200 0.050 0.000 2.077 287 E HA -0.156 4.199 4.350 0.009 0.000 0.193 287 E C 1.914 178.538 176.600 0.040 0.000 0.989 287 E CA 1.316 57.755 56.400 0.064 0.000 0.800 287 E CB -0.212 29.545 29.700 0.095 0.000 0.746 287 E HN 0.483 nan 8.360 nan 0.000 0.452 288 A N 0.730 123.538 122.820 -0.021 0.000 1.883 288 A HA -0.240 4.086 4.320 0.009 0.000 0.217 288 A C 2.046 179.635 177.584 0.008 0.000 1.186 288 A CA 1.595 53.612 52.037 -0.034 0.000 0.624 288 A CB -0.919 17.959 19.000 -0.204 0.000 0.822 288 A HN 0.462 nan 8.150 nan 0.000 0.444 289 Y N 1.196 121.440 120.300 -0.093 0.000 2.097 289 Y HA -0.285 4.269 4.550 0.008 0.000 0.282 289 Y C 2.160 178.042 175.900 -0.030 0.000 1.152 289 Y CA 2.334 60.400 58.100 -0.058 0.000 1.136 289 Y CB -0.581 37.841 38.460 -0.062 0.000 0.975 289 Y HN 0.457 nan 8.280 nan 0.000 0.498 290 N N 0.031 118.736 118.700 0.008 0.000 2.272 290 N HA -0.205 4.540 4.740 0.009 0.000 0.185 290 N C 1.502 176.945 175.510 -0.111 0.000 1.014 290 N CA 1.012 54.016 53.050 -0.077 0.000 0.870 290 N CB -0.246 38.266 38.487 0.041 0.000 0.975 290 N HN 0.331 nan 8.380 nan 0.000 0.433 291 L N -0.192 120.988 121.223 -0.071 0.000 2.478 291 L HA 0.179 4.525 4.340 0.009 0.000 0.223 291 L C 1.120 177.936 176.870 -0.089 0.000 1.140 291 L CA 0.888 55.694 54.840 -0.057 0.000 0.842 291 L CB -0.061 41.989 42.059 -0.014 0.000 0.953 291 L HN 0.247 nan 8.230 nan 0.000 0.452 292 G N -1.391 107.318 108.800 -0.152 0.000 2.163 292 G HA2 -0.196 3.769 3.960 0.009 0.000 0.213 292 G HA3 -0.196 3.769 3.960 0.009 0.000 0.213 292 G C 0.117 174.969 174.900 -0.080 0.000 0.991 292 G CA -0.001 45.008 45.100 -0.152 0.000 0.653 292 G HN 0.179 nan 8.290 nan 0.000 0.518 293 V N 1.494 121.381 119.914 -0.045 0.000 2.555 293 V HA 0.454 4.579 4.120 0.009 0.000 0.286 293 V C 1.343 177.465 176.094 0.047 0.000 1.044 293 V CA 0.000 62.311 62.300 0.018 0.000 1.026 293 V CB 1.403 33.247 31.823 0.035 0.000 0.981 293 V HN 0.308 nan 8.190 nan 0.000 0.480 294 R N 2.867 123.418 120.500 0.086 0.000 2.509 294 R HA 0.173 4.518 4.340 0.009 0.000 0.297 294 R C -0.322 176.043 176.300 0.109 0.000 0.951 294 R CA 0.086 56.242 56.100 0.092 0.000 1.103 294 R CB 0.447 30.792 30.300 0.075 0.000 1.283 294 R HN 0.786 nan 8.270 nan 0.000 0.534 295 Y N 1.134 121.429 120.300 -0.007 0.000 2.686 295 Y HA 0.478 5.031 4.550 0.005 0.000 0.331 295 Y C -0.772 175.130 175.900 0.004 0.000 0.996 295 Y CA -0.749 57.341 58.100 -0.018 0.000 1.293 295 Y CB 0.503 38.943 38.460 -0.034 0.000 1.092 295 Y HN -0.165 nan 8.280 nan 0.000 0.524 296 I N 6.167 126.897 120.570 0.267 0.000 2.354 296 I HA 0.525 4.700 4.170 0.009 0.000 0.286 296 I C 0.389 176.617 176.117 0.184 0.000 1.007 296 I CA -0.215 61.189 61.300 0.173 0.000 1.167 296 I CB 1.098 39.103 38.000 0.009 0.000 1.320 296 I HN 0.705 nan 8.210 nan 0.000 0.458 297 G N 3.714 112.620 108.800 0.177 0.000 3.183 297 G HA2 0.887 4.853 3.960 0.009 0.000 0.247 297 G HA3 0.887 4.853 3.960 0.009 0.000 0.247 297 G C -0.818 173.856 174.900 -0.377 0.000 1.211 297 G CA -0.633 44.469 45.100 0.003 0.000 0.835 297 G HN 0.724 nan 8.290 nan 0.000 0.604 298 G N -2.473 105.901 108.800 -0.710 0.000 2.608 298 G HA2 0.535 4.501 3.960 0.009 0.000 0.291 298 G HA3 0.535 4.501 3.960 0.009 0.000 0.291 298 G C -1.123 173.371 174.900 -0.677 0.000 1.425 298 G CA 0.411 44.618 45.100 -1.488 0.000 0.787 298 G HN 1.105 nan 8.290 nan 0.000 0.484 299 c N -1.323 117.015 118.600 -0.436 0.000 4.212 299 c HA 0.681 5.256 4.570 0.009 0.000 0.235 299 c C 0.920 174.982 174.090 -0.047 0.000 3.607 299 c CA -0.240 56.007 56.329 -0.136 0.000 1.820 299 c CB 0.433 42.882 42.510 -0.102 0.000 4.340 299 c HN 0.993 nan 8.230 nan 0.000 0.498 300 C N 2.219 121.482 119.300 -0.062 0.000 2.563 300 C HA 0.454 4.919 4.460 0.009 0.000 0.411 300 C C 1.647 176.223 174.990 -0.691 0.000 1.386 300 C CA 1.499 60.436 59.018 -0.135 0.000 1.703 300 C CB -0.885 26.976 27.740 0.202 0.000 2.596 300 C HN 1.410 nan 8.230 nan 0.000 0.605 301 G N 1.814 109.609 108.800 -1.676 0.000 2.268 301 G HA2 -0.245 3.721 3.960 0.009 0.000 0.240 301 G HA3 -0.245 3.721 3.960 0.009 0.000 0.240 301 G C 0.021 174.346 174.900 -0.958 0.000 1.010 301 G CA -0.196 43.778 45.100 -1.877 0.000 0.618 301 G HN 0.577 nan 8.290 nan 0.000 0.516 302 F N 2.789 122.387 119.950 -0.586 0.000 2.467 302 F HA 0.551 5.084 4.527 0.011 0.000 0.362 302 F C 1.035 177.038 175.800 0.339 0.000 1.090 302 F CA 0.193 58.113 58.000 -0.134 0.000 1.202 302 F CB 0.728 39.696 39.000 -0.053 0.000 1.113 302 F HN 0.195 nan 8.300 nan 0.000 0.541 303 E N 5.011 125.568 120.200 0.594 0.000 2.316 303 E HA 0.276 4.631 4.350 0.009 0.000 0.258 303 E C -1.820 174.873 176.600 0.155 0.000 0.952 303 E CA -1.865 54.772 56.400 0.396 0.000 0.818 303 E CB 1.249 31.151 29.700 0.336 0.000 1.260 303 E HN 0.220 nan 8.360 nan 0.000 0.416 304 P HA -0.214 nan 4.420 nan 0.000 0.216 304 P C 1.079 178.349 177.300 -0.050 0.000 1.150 304 P CA 1.455 64.365 63.100 -0.317 0.000 0.843 304 P CB -0.113 31.307 31.700 -0.467 0.000 0.787 305 Y N -2.250 117.936 120.300 -0.190 0.000 2.333 305 Y HA -0.188 4.367 4.550 0.009 0.000 0.290 305 Y C 2.226 178.012 175.900 -0.191 0.000 1.144 305 Y CA 1.259 59.226 58.100 -0.221 0.000 1.228 305 Y CB -1.608 36.669 38.460 -0.306 0.000 0.985 305 Y HN 0.099 nan 8.280 nan 0.000 0.542 306 H N 0.530 119.175 119.070 -0.708 0.000 2.389 306 H HA -0.098 4.464 4.556 0.009 0.000 0.299 306 H C 2.197 177.502 175.328 -0.037 0.000 1.081 306 H CA 1.630 57.349 56.048 -0.548 0.000 1.345 306 H CB 0.077 29.416 29.762 -0.705 0.000 1.393 306 H HN 0.387 nan 8.280 nan 0.000 0.520 307 I N 0.824 121.555 120.570 0.268 0.000 2.252 307 I HA -0.202 3.973 4.170 0.009 0.000 0.245 307 I C 2.656 178.868 176.117 0.159 0.000 1.102 307 I CA 0.880 62.366 61.300 0.311 0.000 1.385 307 I CB -0.804 37.453 38.000 0.428 0.000 1.064 307 I HN 0.171 nan 8.210 nan 0.000 0.414 308 R N 1.247 121.799 120.500 0.088 0.000 2.096 308 R HA -0.145 4.200 4.340 0.009 0.000 0.235 308 R C 2.298 178.595 176.300 -0.004 0.000 1.127 308 R CA 1.572 57.695 56.100 0.038 0.000 0.968 308 R CB -0.092 30.220 30.300 0.019 0.000 0.861 308 R HN 0.291 nan 8.270 nan 0.000 0.440 309 A N 1.114 123.912 122.820 -0.037 0.000 1.933 309 A HA -0.128 4.197 4.320 0.009 0.000 0.218 309 A C 2.119 179.690 177.584 -0.022 0.000 1.175 309 A CA 1.384 53.373 52.037 -0.079 0.000 0.628 309 A CB -0.446 18.462 19.000 -0.153 0.000 0.814 309 A HN 0.371 nan 8.150 nan 0.000 0.444 310 I N -0.259 120.334 120.570 0.038 0.000 2.179 310 I HA -0.285 3.890 4.170 0.009 0.000 0.242 310 I C 2.960 179.058 176.117 -0.031 0.000 1.088 310 I CA 1.138 62.454 61.300 0.028 0.000 1.357 310 I CB -0.374 37.681 38.000 0.092 0.000 1.051 310 I HN 0.351 nan 8.210 nan 0.000 0.409 311 A N 0.452 123.258 122.820 -0.023 0.000 1.933 311 A HA -0.202 4.123 4.320 0.009 0.000 0.218 311 A C 2.207 179.724 177.584 -0.112 0.000 1.175 311 A CA 1.607 53.596 52.037 -0.080 0.000 0.628 311 A CB -0.521 18.454 19.000 -0.041 0.000 0.814 311 A HN 0.463 nan 8.150 nan 0.000 0.444 312 E N -0.797 119.362 120.200 -0.067 0.000 2.072 312 E HA -0.188 4.167 4.350 0.009 0.000 0.190 312 E C 2.036 178.600 176.600 -0.059 0.000 0.982 312 E CA 1.102 57.467 56.400 -0.059 0.000 0.803 312 E CB -0.101 29.580 29.700 -0.032 0.000 0.755 312 E HN 0.664 nan 8.360 nan 0.000 0.453 313 E N 0.882 121.051 120.200 -0.051 0.000 2.077 313 E HA -0.160 4.195 4.350 0.009 0.000 0.193 313 E C 1.248 177.785 176.600 -0.104 0.000 0.989 313 E CA 0.942 57.316 56.400 -0.043 0.000 0.800 313 E CB 0.043 29.726 29.700 -0.028 0.000 0.746 313 E HN 0.069 nan 8.360 nan 0.000 0.452 314 L N 0.401 121.534 121.223 -0.150 0.000 2.653 314 L HA 0.377 4.722 4.340 0.009 0.000 0.232 314 L C 1.624 178.344 176.870 -0.251 0.000 1.169 314 L CA 0.644 55.344 54.840 -0.232 0.000 0.951 314 L CB -0.679 41.239 42.059 -0.236 0.000 1.181 314 L HN 0.202 nan 8.230 nan 0.000 0.460 315 A N 0.579 123.272 122.820 -0.211 0.000 1.940 315 A HA -0.092 4.233 4.320 0.009 0.000 0.219 315 A C -0.137 177.321 177.584 -0.210 0.000 1.176 315 A CA 1.543 53.432 52.037 -0.247 0.000 0.631 315 A CB -1.326 17.576 19.000 -0.164 0.000 0.814 315 A HN 0.323 nan 8.150 nan 0.000 0.446 316 P HA -0.072 nan 4.420 nan 0.000 0.216 316 P C 0.866 178.076 177.300 -0.151 0.000 1.153 316 P CA 1.256 64.281 63.100 -0.125 0.000 0.844 316 P CB -0.017 31.622 31.700 -0.101 0.000 0.787 317 E N -1.120 118.939 120.200 -0.234 0.000 2.347 317 E HA -0.051 4.305 4.350 0.009 0.000 0.196 317 E C 1.979 178.477 176.600 -0.169 0.000 1.008 317 E CA 0.695 56.946 56.400 -0.248 0.000 0.852 317 E CB -0.296 29.083 29.700 -0.534 0.000 0.783 317 E HN 0.183 nan 8.360 nan 0.000 0.505 318 R N -1.600 118.770 120.500 -0.217 0.000 2.123 318 R HA 0.198 4.543 4.340 0.009 0.000 0.209 318 R C 1.253 177.477 176.300 -0.126 0.000 1.078 318 R CA 1.001 56.965 56.100 -0.226 0.000 1.028 318 R CB 0.463 30.471 30.300 -0.487 0.000 0.939 318 R HN 0.286 nan 8.270 nan 0.000 0.463 319 G N 0.680 109.394 108.800 -0.143 0.000 2.211 319 G HA2 -0.207 3.758 3.960 0.009 0.000 0.201 319 G HA3 -0.207 3.758 3.960 0.009 0.000 0.201 319 G C 0.020 175.003 174.900 0.138 0.000 0.997 319 G CA 0.092 45.213 45.100 0.035 0.000 0.652 319 G HN 0.346 nan 8.290 nan 0.000 0.500 320 F N -1.497 118.442 119.950 -0.019 0.000 2.773 320 F HA 0.795 5.326 4.527 0.008 0.000 0.314 320 F C -0.852 174.941 175.800 -0.011 0.000 1.160 320 F CA -1.900 56.093 58.000 -0.012 0.000 0.920 320 F CB 0.571 39.566 39.000 -0.009 0.000 1.323 320 F HN 0.070 nan 8.300 nan 0.000 0.457 321 L N 2.800 124.097 121.223 0.123 0.000 2.375 321 L HA 0.619 4.964 4.340 0.009 0.000 0.268 321 L C -2.036 174.974 176.870 0.234 0.000 1.058 321 L CA -1.947 52.918 54.840 0.041 0.000 0.803 321 L CB 1.262 43.358 42.059 0.062 0.000 1.212 321 L HN 0.510 nan 8.230 nan 0.000 0.451 322 P HA 0.224 nan 4.420 nan 0.000 0.273 322 P C -2.604 174.790 177.300 0.157 0.000 1.250 322 P CA -1.010 62.205 63.100 0.191 0.000 0.793 322 P CB -0.328 31.434 31.700 0.104 0.000 1.011 345 A N 1.421 124.134 122.820 -0.178 0.000 2.261 345 A HA 0.089 4.414 4.320 0.009 0.000 0.208 345 A C 1.312 178.624 177.584 -0.453 0.000 1.223 345 A CA 0.395 52.286 52.037 -0.242 0.000 0.833 345 A CB -0.353 18.508 19.000 -0.232 0.000 0.830 345 A HN 0.123 nan 8.150 nan 0.000 0.483 346 R N -0.886 119.365 120.500 -0.415 0.000 2.427 346 R HA 0.262 4.607 4.340 0.009 0.000 0.262 346 R C 1.368 177.710 176.300 0.070 0.000 0.943 346 R CA 0.530 56.342 56.100 -0.481 0.000 1.081 346 R CB 0.232 30.373 30.300 -0.266 0.000 1.166 346 R HN 0.410 nan 8.270 nan 0.000 0.534 347 A N 0.692 123.516 122.820 0.006 0.000 2.238 347 A HA 0.114 4.440 4.320 0.009 0.000 0.210 347 A C 0.484 178.135 177.584 0.112 0.000 1.179 347 A CA 0.164 52.260 52.037 0.099 0.000 0.827 347 A CB 0.313 19.337 19.000 0.041 0.000 0.856 347 A HN -0.008 nan 8.150 nan 0.000 0.488 348 R N 0.542 121.071 120.500 0.049 0.000 2.229 348 R HA 0.216 4.561 4.340 0.009 0.000 0.328 348 R C 0.576 176.933 176.300 0.095 0.000 1.009 348 R CA -0.297 55.834 56.100 0.051 0.000 0.864 348 R CB 0.982 31.276 30.300 -0.010 0.000 1.085 348 R HN 0.403 nan 8.270 nan 0.000 0.453 349 K N 2.667 123.135 120.400 0.112 0.000 2.152 349 K HA -0.185 4.140 4.320 0.009 0.000 0.206 349 K C 1.378 177.971 176.600 -0.012 0.000 1.048 349 K CA 1.723 58.059 56.287 0.082 0.000 0.933 349 K CB 0.381 32.975 32.500 0.156 0.000 0.721 349 K HN 0.548 nan 8.250 nan 0.000 0.447 350 E N -0.069 120.131 120.200 -0.001 0.000 2.347 350 E HA -0.219 4.136 4.350 0.009 0.000 0.196 350 E C 1.775 178.318 176.600 -0.096 0.000 1.008 350 E CA 0.813 57.194 56.400 -0.033 0.000 0.852 350 E CB -0.583 29.109 29.700 -0.012 0.000 0.783 350 E HN 0.556 nan 8.360 nan 0.000 0.505 351 Y N 0.487 120.609 120.300 -0.296 0.000 2.163 351 Y HA -0.149 4.406 4.550 0.009 0.000 0.288 351 Y C 1.796 177.316 175.900 -0.633 0.000 1.136 351 Y CA 1.884 59.706 58.100 -0.465 0.000 1.147 351 Y CB -0.557 37.541 38.460 -0.603 0.000 0.987 351 Y HN -0.062 nan 8.280 nan 0.000 0.509 352 W N 1.182 122.260 121.300 -0.370 0.000 2.363 352 W HA -0.108 4.558 4.660 0.009 0.000 0.296 352 W C 2.253 178.382 176.519 -0.649 0.000 1.212 352 W CA 1.567 58.396 57.345 -0.861 0.000 1.260 352 W CB -0.318 27.905 29.460 -2.061 0.000 1.131 352 W HN 0.102 nan 8.180 nan 0.000 0.530 353 E N -0.251 119.811 120.200 -0.229 0.000 2.338 353 E HA -0.143 4.213 4.350 0.009 0.000 0.197 353 E C 1.387 177.940 176.600 -0.078 0.000 1.007 353 E CA 0.767 57.145 56.400 -0.036 0.000 0.849 353 E CB -0.211 29.503 29.700 0.024 0.000 0.774 353 E HN 0.402 nan 8.360 nan 0.000 0.506 354 N N 0.218 118.798 118.700 -0.201 0.000 2.197 354 N HA 0.021 4.767 4.740 0.009 0.000 0.201 354 N C -0.086 175.254 175.510 -0.283 0.000 1.148 354 N CA -0.124 52.808 53.050 -0.196 0.000 0.883 354 N CB 0.719 39.099 38.487 -0.179 0.000 1.012 354 N HN 0.064 nan 8.380 nan 0.000 0.507 355 L N 3.050 124.011 121.223 -0.435 0.000 2.456 355 L HA 0.113 4.458 4.340 0.009 0.000 0.277 355 L C 0.301 177.047 176.870 -0.207 0.000 1.124 355 L CA 0.032 54.585 54.840 -0.478 0.000 0.880 355 L CB 0.201 41.789 42.059 -0.784 0.000 1.192 355 L HN -0.194 nan 8.230 nan 0.000 0.463 356 R N 7.109 127.513 120.500 -0.159 0.000 2.612 356 R HA 0.221 4.566 4.340 0.009 0.000 0.273 356 R C -0.088 176.184 176.300 -0.046 0.000 1.376 356 R CA -0.363 55.692 56.100 -0.075 0.000 1.171 356 R CB -0.675 29.586 30.300 -0.065 0.000 1.151 356 R HN 0.781 nan 8.270 nan 0.000 0.560 357 I N -0.564 120.007 120.570 0.000 0.000 2.815 357 I HA 0.149 4.325 4.170 0.009 0.000 0.291 357 I C 0.383 176.521 176.117 0.035 0.000 1.209 357 I CA -0.178 61.150 61.300 0.047 0.000 1.431 357 I CB 0.660 38.734 38.000 0.124 0.000 1.351 357 I HN 0.271 nan 8.210 nan 0.000 0.585 358 A N 4.421 127.267 122.820 0.043 0.000 2.302 358 A HA 0.432 4.757 4.320 0.009 0.000 0.285 358 A C 1.132 178.745 177.584 0.049 0.000 1.105 358 A CA -0.054 52.004 52.037 0.034 0.000 0.816 358 A CB 0.941 19.958 19.000 0.027 0.000 1.067 358 A HN 0.974 nan 8.150 nan 0.000 0.489 359 S N 1.191 116.915 115.700 0.041 0.000 2.461 359 S HA 0.271 4.746 4.470 0.009 0.000 0.228 359 S C 1.469 176.102 174.600 0.054 0.000 1.005 359 S CA 1.105 59.336 58.200 0.052 0.000 0.942 359 S CB -0.376 62.852 63.200 0.047 0.000 0.776 359 S HN 2.607 nan 8.310 nan 0.000 0.514 360 G N 1.390 110.216 108.800 0.044 0.000 2.168 360 G HA2 -0.280 3.685 3.960 0.009 0.000 0.263 360 G HA3 -0.280 3.685 3.960 0.009 0.000 0.263 360 G C 0.246 175.179 174.900 0.055 0.000 0.977 360 G CA 0.288 45.417 45.100 0.048 0.000 0.659 360 G HN 0.591 nan 8.290 nan 0.000 0.533 361 R N 0.298 120.826 120.500 0.046 0.000 2.651 361 R HA 0.254 4.599 4.340 0.009 0.000 0.282 361 R C -1.389 174.920 176.300 0.016 0.000 1.565 361 R CA -1.124 55.015 56.100 0.065 0.000 1.661 361 R CB 1.313 31.659 30.300 0.076 0.000 1.189 361 R HN 0.215 nan 8.270 nan 0.000 0.621 362 P HA -0.165 nan 4.420 nan 0.000 0.222 362 P C 0.278 177.384 177.300 -0.323 0.000 1.147 362 P CA 1.199 64.157 63.100 -0.238 0.000 0.790 362 P CB 0.233 31.716 31.700 -0.361 0.000 0.780 363 Y N -0.386 119.926 120.300 0.020 0.000 2.461 363 Y HA 0.169 4.724 4.550 0.009 0.000 0.277 363 Y C 0.750 176.662 175.900 0.019 0.000 1.182 363 Y CA -0.281 57.830 58.100 0.018 0.000 1.276 363 Y CB -0.561 37.908 38.460 0.016 0.000 1.087 363 Y HN -0.019 nan 8.280 nan 0.000 0.519 364 N N 0.562 119.327 118.700 0.109 0.000 2.404 364 N HA 0.352 5.097 4.740 0.009 0.000 0.297 364 N C -2.522 173.018 175.510 0.051 0.000 1.163 364 N CA -1.783 51.317 53.050 0.084 0.000 0.864 364 N CB 0.834 39.369 38.487 0.079 0.000 1.247 364 N HN -0.157 nan 8.380 nan 0.000 0.510 365 P HA 0.175 nan 4.420 nan 0.000 0.277 365 P C 0.033 177.358 177.300 0.043 0.000 1.271 365 P CA -0.330 62.793 63.100 0.039 0.000 0.795 365 P CB 0.946 32.669 31.700 0.038 0.000 1.101 366 S N -0.994 114.731 115.700 0.042 0.000 2.503 366 S HA 0.186 4.661 4.470 0.009 0.000 0.215 366 S C 0.847 175.485 174.600 0.064 0.000 1.003 366 S CA -0.051 58.181 58.200 0.053 0.000 0.910 366 S CB -0.190 63.039 63.200 0.047 0.000 0.790 366 S HN 0.421 nan 8.310 nan 0.000 0.514 367 M N 1.472 121.104 119.600 0.053 0.000 2.575 367 M HA 0.482 4.967 4.480 0.009 0.000 0.284 367 M C -1.309 175.016 176.300 0.042 0.000 1.253 367 M CA -0.550 54.782 55.300 0.053 0.000 0.861 367 M CB 2.629 35.258 32.600 0.049 0.000 1.733 367 M HN 0.297 nan 8.290 nan 0.000 0.462 368 S N 0.398 116.121 115.700 0.039 0.000 2.634 368 S HA 0.701 5.177 4.470 0.009 0.000 0.296 368 S C -1.230 173.384 174.600 0.024 0.000 1.104 368 S CA -1.158 57.059 58.200 0.029 0.000 0.920 368 S CB 2.062 65.278 63.200 0.026 0.000 1.111 368 S HN 0.609 nan 8.310 nan 0.000 0.493 369 K N 1.353 121.764 120.400 0.017 0.000 2.201 369 K HA 0.509 4.835 4.320 0.009 0.000 0.278 369 K C -2.777 173.826 176.600 0.005 0.000 1.027 369 K CA -1.873 54.422 56.287 0.013 0.000 0.909 369 K CB 0.409 32.916 32.500 0.011 0.000 1.062 369 K HN 0.372 nan 8.250 nan 0.000 0.465 370 P HA -0.019 nan 4.420 nan 0.000 0.269 370 P C -0.678 176.611 177.300 -0.019 0.000 1.209 370 P CA -0.017 63.073 63.100 -0.016 0.000 0.776 370 P CB 0.537 32.226 31.700 -0.018 0.000 0.876 371 D N 0.000 120.382 120.400 -0.030 0.000 6.856 371 D HA 0.000 4.645 4.640 0.009 0.000 0.175 371 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 371 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683