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 3d3e_1_C DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGI VXXQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY S 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.007 176.000 0.012 0.000 1.003 21 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 21 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 22 P HA -0.084 nan 4.420 nan 0.000 0.253 22 P C -0.407 176.902 177.300 0.015 0.000 1.159 22 P CA 0.331 63.439 63.100 0.014 0.000 0.779 22 P CB 0.265 31.972 31.700 0.011 0.000 0.745 23 L N 3.038 124.273 121.223 0.020 0.000 2.848 23 L HA -0.199 4.142 4.340 0.001 0.000 0.286 23 L C 1.090 177.974 176.870 0.024 0.000 1.150 23 L CA 0.181 55.035 54.840 0.024 0.000 0.958 23 L CB -0.233 41.847 42.059 0.035 0.000 1.322 23 L HN 0.469 nan 8.230 nan 0.000 0.469 24 N N 5.349 124.060 118.700 0.018 0.000 2.498 24 N HA 0.116 4.857 4.740 0.001 0.000 0.277 24 N C -0.453 175.069 175.510 0.021 0.000 1.208 24 N CA 0.176 53.236 53.050 0.017 0.000 1.029 24 N CB 0.363 38.856 38.487 0.009 0.000 1.403 24 N HN 0.728 nan 8.380 nan 0.000 0.500 25 E N 0.571 120.789 120.200 0.030 0.000 2.421 25 E HA 0.184 4.534 4.350 0.001 0.000 0.276 25 E C -1.852 174.779 176.600 0.051 0.000 1.154 25 E CA -0.786 55.634 56.400 0.034 0.000 0.883 25 E CB 0.465 30.184 29.700 0.033 0.000 1.429 25 E HN 0.211 nan 8.360 nan 0.000 0.436 26 E N 1.237 121.466 120.200 0.049 0.000 2.166 26 E HA 0.247 4.598 4.350 0.001 0.000 0.275 26 E C -1.219 175.435 176.600 0.089 0.000 0.941 26 E CA -0.571 55.872 56.400 0.072 0.000 0.784 26 E CB 0.969 30.694 29.700 0.043 0.000 1.115 26 E HN 0.460 nan 8.360 nan 0.000 0.399 27 F N 4.515 124.463 119.950 -0.004 0.000 2.484 27 F HA 0.220 4.748 4.527 0.001 0.000 0.360 27 F C -0.101 175.696 175.800 -0.006 0.000 1.101 27 F CA -0.150 57.845 58.000 -0.008 0.000 1.251 27 F CB 0.450 39.441 39.000 -0.015 0.000 1.132 27 F HN 0.336 nan 8.300 nan 0.000 0.570 28 R N 5.111 124.982 120.500 -1.049 0.000 2.651 28 R HA 0.528 4.869 4.340 0.001 0.000 0.278 28 R C -2.809 172.834 176.300 -1.095 0.000 1.010 28 R CA -1.900 53.586 56.100 -1.023 0.000 0.896 28 R CB 0.596 30.653 30.300 -0.405 0.000 1.211 28 R HN 0.266 nan 8.270 nan 0.000 0.456 29 P HA -0.270 nan 4.420 nan 0.000 0.219 29 P C 0.295 177.501 177.300 -0.156 0.000 1.161 29 P CA 1.542 64.466 63.100 -0.294 0.000 0.909 29 P CB 0.174 31.802 31.700 -0.120 0.000 0.793 30 E N -1.342 118.766 120.200 -0.153 0.000 2.339 30 E HA -0.190 4.161 4.350 0.001 0.000 0.201 30 E C 1.873 178.445 176.600 -0.047 0.000 1.015 30 E CA 1.045 57.398 56.400 -0.078 0.000 0.841 30 E CB -1.107 28.546 29.700 -0.077 0.000 0.754 30 E HN 0.348 nan 8.360 nan 0.000 0.508 31 M N -0.574 118.986 119.600 -0.066 0.000 2.337 31 M HA -0.148 4.333 4.480 0.001 0.000 0.261 31 M C 0.947 177.282 176.300 0.059 0.000 1.067 31 M CA 0.898 56.203 55.300 0.009 0.000 1.074 31 M CB 0.068 32.700 32.600 0.053 0.000 1.395 31 M HN 0.107 nan 8.290 nan 0.000 0.431 32 L N -0.682 120.584 121.223 0.071 0.000 2.616 32 L HA 0.170 4.510 4.340 0.001 0.000 0.229 32 L C 0.894 177.799 176.870 0.058 0.000 1.110 32 L CA 0.476 55.367 54.840 0.085 0.000 0.884 32 L CB -0.658 41.472 42.059 0.118 0.000 1.115 32 L HN 0.322 nan 8.230 nan 0.000 0.481 33 Q N 0.338 120.158 119.800 0.034 0.000 2.247 33 Q HA 0.216 4.557 4.340 0.001 0.000 0.288 33 Q C 1.223 177.244 176.000 0.036 0.000 1.079 33 Q CA 1.018 56.832 55.803 0.019 0.000 0.932 33 Q CB 0.347 29.086 28.738 0.003 0.000 1.133 33 Q HN 0.494 nan 8.270 nan 0.000 0.377 34 G N 3.390 112.210 108.800 0.034 0.000 2.184 34 G HA2 -0.251 3.710 3.960 0.001 0.000 0.264 34 G HA3 -0.251 3.710 3.960 0.001 0.000 0.264 34 G C -0.124 174.903 174.900 0.213 0.000 0.975 34 G CA 0.161 45.328 45.100 0.113 0.000 0.642 34 G HN 0.530 nan 8.290 nan 0.000 0.536 35 K N 0.803 121.285 120.400 0.136 0.000 2.326 35 K HA 0.294 4.614 4.320 0.001 0.000 0.275 35 K C 0.486 177.186 176.600 0.166 0.000 1.018 35 K CA 0.058 56.419 56.287 0.123 0.000 0.962 35 K CB 0.705 33.256 32.500 0.084 0.000 0.953 35 K HN 0.380 nan 8.250 nan 0.000 0.475 36 K N 2.086 122.552 120.400 0.110 0.000 2.292 36 K HA 0.299 4.619 4.320 0.001 0.000 0.270 36 K C -0.557 176.083 176.600 0.067 0.000 1.062 36 K CA -0.523 55.821 56.287 0.094 0.000 0.916 36 K CB 0.992 33.486 32.500 -0.011 0.000 1.166 36 K HN 0.163 nan 8.250 nan 0.000 0.458 37 V N 4.638 124.607 119.914 0.091 0.000 2.555 37 V HA 0.441 4.562 4.120 0.001 0.000 0.302 37 V C 0.006 176.146 176.094 0.076 0.000 1.038 37 V CA -0.954 61.389 62.300 0.070 0.000 0.887 37 V CB 1.853 33.722 31.823 0.076 0.000 0.991 37 V HN 0.645 nan 8.190 nan 0.000 0.434 38 I N 3.785 124.393 120.570 0.064 0.000 2.392 38 I HA 0.535 4.706 4.170 0.001 0.000 0.295 38 I C -0.833 175.346 176.117 0.104 0.000 0.985 38 I CA -0.691 60.672 61.300 0.105 0.000 1.221 38 I CB 2.017 40.079 38.000 0.104 0.000 1.366 38 I HN 0.315 nan 8.210 nan 0.000 0.467 39 V N 4.383 124.378 119.914 0.134 0.000 2.443 39 V HA 0.338 4.458 4.120 0.001 0.000 0.293 39 V C 0.206 176.351 176.094 0.084 0.000 1.021 39 V CA -0.668 61.683 62.300 0.085 0.000 0.848 39 V CB 1.658 33.519 31.823 0.063 0.000 0.998 39 V HN 0.862 nan 8.190 nan 0.000 0.424 40 T N 0.428 115.015 114.554 0.055 0.000 2.881 40 T HA 0.605 4.955 4.350 0.001 0.000 0.278 40 T C 0.999 175.739 174.700 0.065 0.000 0.982 40 T CA 0.172 62.288 62.100 0.026 0.000 0.989 40 T CB 1.469 70.393 68.868 0.094 0.000 1.058 40 T HN 2.010 nan 8.240 nan 0.000 0.529 41 G N 0.108 108.942 108.800 0.057 0.000 2.393 41 G HA2 0.005 3.965 3.960 0.001 0.000 0.299 41 G HA3 0.005 3.965 3.960 0.001 0.000 0.299 41 G C 0.614 175.534 174.900 0.033 0.000 0.990 41 G CA 0.114 45.265 45.100 0.086 0.000 1.118 41 G HN 1.514 nan 8.290 nan 0.000 0.513 42 A N -0.354 122.467 122.820 0.002 0.000 2.387 42 A HA 0.553 4.873 4.320 0.001 0.000 0.234 42 A C 2.205 179.757 177.584 -0.053 0.000 1.253 42 A CA 1.308 53.331 52.037 -0.024 0.000 0.894 42 A CB -0.085 18.913 19.000 -0.003 0.000 0.963 42 A HN 1.380 nan 8.150 nan 0.000 0.508 43 S N 0.657 116.333 115.700 -0.040 0.000 2.436 43 S HA 0.028 4.499 4.470 0.001 0.000 0.228 43 S C 0.969 175.536 174.600 -0.056 0.000 1.014 43 S CA 0.747 58.917 58.200 -0.051 0.000 0.950 43 S CB -0.162 63.010 63.200 -0.046 0.000 0.784 43 S HN 0.663 nan 8.310 nan 0.000 0.504 44 K N -0.180 120.191 120.400 -0.047 0.000 2.367 44 K HA 0.612 4.933 4.320 0.001 0.000 0.272 44 K C 0.688 177.263 176.600 -0.041 0.000 1.046 44 K CA -0.456 55.804 56.287 -0.045 0.000 0.895 44 K CB 0.081 32.568 32.500 -0.021 0.000 1.512 44 K HN 0.325 nan 8.250 nan 0.000 0.433 45 G N 0.874 109.657 108.800 -0.028 0.000 2.574 45 G HA2 -0.334 3.626 3.960 0.001 0.000 0.295 45 G HA3 -0.334 3.626 3.960 0.001 0.000 0.295 45 G C 1.042 175.929 174.900 -0.022 0.000 1.300 45 G CA 0.595 45.688 45.100 -0.011 0.000 0.944 45 G HN 0.673 nan 8.290 nan 0.000 0.551 46 I N 1.118 121.689 120.570 0.002 0.000 2.229 46 I HA -0.254 3.916 4.170 0.001 0.000 0.250 46 I C 3.010 179.116 176.117 -0.020 0.000 1.096 46 I CA 2.223 63.524 61.300 0.001 0.000 1.358 46 I CB -0.983 37.026 38.000 0.016 0.000 1.047 46 I HN 0.664 nan 8.210 nan 0.000 0.422 47 G N 0.690 109.477 108.800 -0.022 0.000 2.402 47 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 47 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 47 G C 1.758 176.602 174.900 -0.092 0.000 1.162 47 G CA 0.814 45.896 45.100 -0.031 0.000 0.777 47 G HN 0.329 nan 8.290 nan 0.000 0.539 48 R N 0.362 120.771 120.500 -0.153 0.000 2.073 48 R HA -0.081 4.259 4.340 0.001 0.000 0.234 48 R C 2.410 178.404 176.300 -0.510 0.000 1.134 48 R CA 1.654 57.546 56.100 -0.346 0.000 0.952 48 R CB -0.222 29.875 30.300 -0.338 0.000 0.850 48 R HN 0.214 nan 8.270 nan 0.000 0.433 49 E N 0.634 120.671 120.200 -0.271 0.000 2.070 49 E HA -0.261 4.090 4.350 0.001 0.000 0.197 49 E C 2.042 178.634 176.600 -0.014 0.000 1.004 49 E CA 1.802 58.123 56.400 -0.133 0.000 0.805 49 E CB -0.309 29.396 29.700 0.008 0.000 0.744 49 E HN 0.516 nan 8.360 nan 0.000 0.451 50 M N 0.157 119.769 119.600 0.020 0.000 2.149 50 M HA -0.163 4.318 4.480 0.001 0.000 0.261 50 M C 2.417 178.761 176.300 0.073 0.000 1.064 50 M CA 1.541 56.890 55.300 0.082 0.000 1.102 50 M CB -0.392 32.223 32.600 0.026 0.000 1.369 50 M HN 0.078 nan 8.290 nan 0.000 0.408 51 A N -0.027 122.780 122.820 -0.022 0.000 1.877 51 A HA -0.187 4.133 4.320 0.001 0.000 0.216 51 A C 1.824 179.503 177.584 0.158 0.000 1.186 51 A CA 1.530 53.581 52.037 0.023 0.000 0.620 51 A CB -0.972 17.991 19.000 -0.061 0.000 0.822 51 A HN 0.416 nan 8.150 nan 0.000 0.443 52 Y N -0.123 120.200 120.300 0.039 0.000 2.114 52 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 52 Y C 2.652 178.545 175.900 -0.013 0.000 1.143 52 Y CA 1.001 59.103 58.100 0.002 0.000 1.135 52 Y CB -1.448 36.998 38.460 -0.022 0.000 0.980 52 Y HN 0.456 nan 8.280 nan 0.000 0.499 53 H N -0.150 119.041 119.070 0.202 0.000 2.357 53 H HA -0.181 4.376 4.556 0.001 0.000 0.296 53 H C 2.430 177.819 175.328 0.101 0.000 1.108 53 H CA 1.800 57.921 56.048 0.123 0.000 1.273 53 H CB -0.600 29.209 29.762 0.079 0.000 1.367 53 H HN 0.308 nan 8.280 nan 0.000 0.498 54 L N -0.176 121.176 121.223 0.214 0.000 2.093 54 L HA -0.133 4.208 4.340 0.001 0.000 0.208 54 L C 2.863 179.795 176.870 0.103 0.000 1.085 54 L CA 0.785 55.710 54.840 0.142 0.000 0.755 54 L CB -0.416 41.712 42.059 0.116 0.000 0.904 54 L HN 0.221 nan 8.230 nan 0.000 0.435 55 A N 0.015 122.898 122.820 0.106 0.000 1.841 55 A HA -0.243 4.078 4.320 0.001 0.000 0.214 55 A C 2.326 179.921 177.584 0.018 0.000 1.195 55 A CA 1.683 53.748 52.037 0.046 0.000 0.611 55 A CB -0.514 18.510 19.000 0.039 0.000 0.835 55 A HN 0.227 nan 8.150 nan 0.000 0.443 56 K N -1.048 119.371 120.400 0.033 0.000 2.144 56 K HA -0.190 4.130 4.320 0.001 0.000 0.209 56 K C 1.681 178.305 176.600 0.040 0.000 1.047 56 K CA 2.023 58.327 56.287 0.029 0.000 0.927 56 K CB -0.268 32.275 32.500 0.072 0.000 0.716 56 K HN 0.556 nan 8.250 nan 0.000 0.454 57 M N -0.541 119.099 119.600 0.066 0.000 2.618 57 M HA 0.052 4.533 4.480 0.001 0.000 0.240 57 M C 0.603 176.914 176.300 0.018 0.000 1.123 57 M CA 0.591 55.925 55.300 0.056 0.000 1.060 57 M CB 0.607 33.264 32.600 0.095 0.000 1.535 57 M HN 0.336 nan 8.290 nan 0.000 0.507 58 G N 1.732 110.527 108.800 -0.008 0.000 2.314 58 G HA2 -0.165 3.795 3.960 0.001 0.000 0.292 58 G HA3 -0.165 3.795 3.960 0.001 0.000 0.292 58 G C -0.022 174.837 174.900 -0.067 0.000 1.059 58 G CA 0.190 45.260 45.100 -0.050 0.000 0.982 58 G HN 0.665 nan 8.290 nan 0.000 0.505 59 A N 0.199 122.994 122.820 -0.040 0.000 2.256 59 A HA 0.797 5.118 4.320 0.001 0.000 0.318 59 A C 0.308 177.837 177.584 -0.092 0.000 1.103 59 A CA -0.681 51.344 52.037 -0.021 0.000 0.860 59 A CB 0.684 19.717 19.000 0.055 0.000 1.182 59 A HN 0.494 nan 8.150 nan 0.000 0.501 60 H N -0.091 119.007 119.070 0.045 0.000 2.502 60 H HA 0.452 5.009 4.556 0.001 0.000 0.327 60 H C -0.437 174.929 175.328 0.064 0.000 1.099 60 H CA 0.235 56.315 56.048 0.053 0.000 1.323 60 H CB 1.332 31.120 29.762 0.044 0.000 1.450 60 H HN 0.599 nan 8.280 nan 0.000 0.502 61 V N 1.021 121.048 119.914 0.188 0.000 2.686 61 V HA 0.517 4.637 4.120 0.001 0.000 0.306 61 V C -0.772 175.430 176.094 0.180 0.000 1.065 61 V CA -0.785 61.608 62.300 0.156 0.000 0.894 61 V CB 1.700 33.599 31.823 0.126 0.000 1.004 61 V HN 0.390 nan 8.190 nan 0.000 0.424 62 V N 5.533 125.551 119.914 0.174 0.000 2.487 62 V HA 0.718 4.838 4.120 0.001 0.000 0.298 62 V C 0.092 176.345 176.094 0.265 0.000 1.028 62 V CA -0.193 62.237 62.300 0.217 0.000 0.860 62 V CB 1.786 33.696 31.823 0.146 0.000 0.991 62 V HN 1.202 nan 8.190 nan 0.000 0.427 63 V N 2.001 122.083 119.914 0.280 0.000 2.769 63 V HA 0.952 5.073 4.120 0.001 0.000 0.312 63 V C -0.306 175.932 176.094 0.239 0.000 1.058 63 V CA -0.237 62.201 62.300 0.229 0.000 0.952 63 V CB 1.892 33.807 31.823 0.154 0.000 1.019 63 V HN 0.844 nan 8.190 nan 0.000 0.445 64 T N 1.593 116.188 114.554 0.068 0.000 2.883 64 T HA 0.936 5.287 4.350 0.001 0.000 0.296 64 T C -0.551 174.094 174.700 -0.090 0.000 1.117 64 T CA 0.330 62.380 62.100 -0.084 0.000 1.006 64 T CB 1.656 70.145 68.868 -0.631 0.000 1.191 64 T HN 2.362 nan 8.240 nan 0.000 0.508 65 A N 1.952 124.723 122.820 -0.082 0.000 2.415 65 A HA 0.543 4.863 4.320 0.001 0.000 0.294 65 A C 0.261 177.785 177.584 -0.100 0.000 1.019 65 A CA -0.491 51.498 52.037 -0.080 0.000 0.603 65 A CB 0.259 19.228 19.000 -0.052 0.000 1.382 65 A HN 0.773 nan 8.150 nan 0.000 0.483 66 R N 0.201 120.641 120.500 -0.100 0.000 2.100 66 R HA 0.114 4.455 4.340 0.001 0.000 0.220 66 R C 0.277 176.520 176.300 -0.096 0.000 1.091 66 R CA 1.237 57.266 56.100 -0.119 0.000 0.986 66 R CB -0.025 30.216 30.300 -0.099 0.000 0.888 66 R HN 0.553 nan 8.270 nan 0.000 0.444 67 S N 2.439 118.088 115.700 -0.085 0.000 3.517 67 S HA 0.024 4.494 4.470 0.001 0.000 0.284 67 S C 0.880 175.395 174.600 -0.142 0.000 1.260 67 S CA -0.076 58.069 58.200 -0.091 0.000 0.975 67 S CB 0.652 63.807 63.200 -0.074 0.000 1.540 67 S HN 0.262 nan 8.310 nan 0.000 0.506 68 K N 3.013 123.331 120.400 -0.137 0.000 2.052 68 K HA -0.264 4.057 4.320 0.001 0.000 0.215 68 K C 1.788 178.197 176.600 -0.319 0.000 1.053 68 K CA 1.805 57.960 56.287 -0.220 0.000 0.934 68 K CB -0.138 32.323 32.500 -0.065 0.000 0.717 68 K HN 0.536 nan 8.250 nan 0.000 0.450 69 E N -0.682 119.418 120.200 -0.167 0.000 2.150 69 E HA -0.117 4.233 4.350 0.001 0.000 0.193 69 E C 1.707 178.223 176.600 -0.141 0.000 0.985 69 E CA 1.462 57.785 56.400 -0.130 0.000 0.814 69 E CB 0.110 29.773 29.700 -0.062 0.000 0.752 69 E HN 0.447 nan 8.360 nan 0.000 0.466 70 T N 1.170 115.644 114.554 -0.134 0.000 2.942 70 T HA -0.020 4.331 4.350 0.001 0.000 0.265 70 T C 1.902 176.527 174.700 -0.125 0.000 1.062 70 T CA 0.300 62.340 62.100 -0.099 0.000 1.139 70 T CB -0.001 68.825 68.868 -0.071 0.000 0.883 70 T HN 0.117 nan 8.240 nan 0.000 0.468 71 L N 0.785 121.869 121.223 -0.232 0.000 2.012 71 L HA -0.220 4.121 4.340 0.001 0.000 0.210 71 L C 2.851 179.581 176.870 -0.232 0.000 1.073 71 L CA 1.546 56.222 54.840 -0.272 0.000 0.748 71 L CB -0.563 41.194 42.059 -0.504 0.000 0.891 71 L HN 0.287 nan 8.230 nan 0.000 0.431 72 Q N 0.086 119.659 119.800 -0.379 0.000 2.082 72 Q HA -0.299 4.042 4.340 0.001 0.000 0.211 72 Q C 2.220 178.244 176.000 0.041 0.000 1.002 72 Q CA 2.266 58.024 55.803 -0.074 0.000 0.868 72 Q CB 0.008 28.720 28.738 -0.043 0.000 0.931 72 Q HN 0.402 nan 8.270 nan 0.000 0.414 73 K N -0.780 119.628 120.400 0.014 0.000 2.103 73 K HA -0.087 4.233 4.320 0.001 0.000 0.204 73 K C 2.064 178.746 176.600 0.138 0.000 1.052 73 K CA 1.291 57.615 56.287 0.063 0.000 0.945 73 K CB -0.023 32.498 32.500 0.034 0.000 0.722 73 K HN 0.064 nan 8.250 nan 0.000 0.443 74 V N 1.309 121.308 119.914 0.141 0.000 2.287 74 V HA -0.253 3.868 4.120 0.001 0.000 0.248 74 V C 2.325 178.592 176.094 0.288 0.000 1.053 74 V CA 1.558 64.015 62.300 0.262 0.000 1.027 74 V CB -0.427 31.466 31.823 0.118 0.000 0.646 74 V HN 0.081 nan 8.190 nan 0.000 0.447 75 V N 0.198 120.228 119.914 0.193 0.000 2.220 75 V HA -0.290 3.830 4.120 0.001 0.000 0.246 75 V C 2.578 178.746 176.094 0.123 0.000 1.049 75 V CA 2.609 65.011 62.300 0.170 0.000 1.003 75 V CB -0.837 31.108 31.823 0.204 0.000 0.634 75 V HN 0.608 nan 8.190 nan 0.000 0.444 76 S N -1.367 114.401 115.700 0.113 0.000 2.420 76 S HA -0.276 4.194 4.470 0.001 0.000 0.237 76 S C 1.891 176.529 174.600 0.064 0.000 1.023 76 S CA 1.666 59.908 58.200 0.071 0.000 0.991 76 S CB -0.558 62.685 63.200 0.072 0.000 0.792 76 S HN 0.744 nan 8.310 nan 0.000 0.488 77 H N -0.266 118.809 119.070 0.010 0.000 2.470 77 H HA 0.029 4.586 4.556 0.001 0.000 0.289 77 H C 1.939 177.202 175.328 -0.108 0.000 1.033 77 H CA 1.046 57.041 56.048 -0.089 0.000 1.331 77 H CB -0.120 29.527 29.762 -0.191 0.000 1.414 77 H HN 0.393 nan 8.280 nan 0.000 0.545 78 C N 0.882 120.164 119.300 -0.030 0.000 2.429 78 C HA -0.111 4.349 4.460 0.001 0.000 0.277 78 C C 3.003 177.925 174.990 -0.114 0.000 1.262 78 C CA 0.430 59.426 59.018 -0.037 0.000 1.733 78 C CB -1.011 26.795 27.740 0.111 0.000 2.010 78 C HN 0.503 nan 8.230 nan 0.000 0.483 79 L N 0.611 121.783 121.223 -0.085 0.000 1.971 79 L HA -0.260 4.080 4.340 0.001 0.000 0.215 79 L C 2.605 179.398 176.870 -0.129 0.000 1.072 79 L CA 1.999 56.785 54.840 -0.090 0.000 0.758 79 L CB -1.115 40.905 42.059 -0.065 0.000 0.889 79 L HN 0.432 nan 8.230 nan 0.000 0.433 80 E N 0.074 120.173 120.200 -0.168 0.000 2.130 80 E HA -0.247 4.103 4.350 0.001 0.000 0.196 80 E C 2.228 178.685 176.600 -0.238 0.000 0.998 80 E CA 1.165 57.450 56.400 -0.192 0.000 0.806 80 E CB -0.201 29.375 29.700 -0.206 0.000 0.738 80 E HN 0.454 nan 8.360 nan 0.000 0.459 81 L N -0.808 120.205 121.223 -0.349 0.000 2.465 81 L HA -0.005 4.335 4.340 0.001 0.000 0.224 81 L C 1.222 178.004 176.870 -0.147 0.000 1.145 81 L CA 0.621 55.294 54.840 -0.280 0.000 0.834 81 L CB -0.063 41.792 42.059 -0.340 0.000 0.944 81 L HN 0.371 nan 8.230 nan 0.000 0.451 82 G N -0.263 108.461 108.800 -0.127 0.000 2.181 82 G HA2 -0.104 3.856 3.960 0.001 0.000 0.152 82 G HA3 -0.104 3.856 3.960 0.001 0.000 0.152 82 G C 0.164 175.016 174.900 -0.079 0.000 1.026 82 G CA -0.278 44.770 45.100 -0.087 0.000 0.699 82 G HN 0.405 nan 8.290 nan 0.000 0.497 83 A N 0.057 122.828 122.820 -0.082 0.000 2.425 83 A HA 0.829 5.150 4.320 0.001 0.000 0.249 83 A C 1.768 179.278 177.584 -0.125 0.000 1.084 83 A CA 0.922 52.910 52.037 -0.081 0.000 0.781 83 A CB 0.553 19.525 19.000 -0.047 0.000 1.019 83 A HN 1.836 nan 8.150 nan 0.000 0.490 84 A N 2.246 124.931 122.820 -0.225 0.000 1.883 84 A HA 0.203 4.523 4.320 0.001 0.000 0.217 84 A C 1.258 178.706 177.584 -0.227 0.000 1.186 84 A CA 2.061 53.874 52.037 -0.373 0.000 0.624 84 A CB -0.643 17.788 19.000 -0.950 0.000 0.822 84 A HN 2.061 nan 8.150 nan 0.000 0.444 85 S N -4.063 111.560 115.700 -0.128 0.000 2.587 85 S HA 0.702 5.172 4.470 0.001 0.000 0.269 85 S C -0.867 173.768 174.600 0.058 0.000 1.154 85 S CA -0.172 58.063 58.200 0.058 0.000 0.824 85 S CB 1.295 64.675 63.200 0.299 0.000 1.118 85 S HN 1.733 nan 8.310 nan 0.000 0.462 86 A N 1.664 124.442 122.820 -0.070 0.000 2.466 86 A HA 0.757 5.078 4.320 0.001 0.000 0.284 86 A C -1.153 176.260 177.584 -0.285 0.000 1.049 86 A CA -0.601 51.405 52.037 -0.052 0.000 0.760 86 A CB 0.829 19.821 19.000 -0.013 0.000 1.274 86 A HN 0.851 nan 8.150 nan 0.000 0.412 87 H N 0.784 119.916 119.070 0.104 0.000 2.865 87 H HA 0.620 5.176 4.556 0.001 0.000 0.372 87 H C -1.369 174.051 175.328 0.154 0.000 1.173 87 H CA -0.230 55.859 56.048 0.070 0.000 1.147 87 H CB 2.311 32.072 29.762 -0.001 0.000 1.805 87 H HN 0.813 nan 8.280 nan 0.000 0.553 88 Y N -0.439 120.000 120.300 0.233 0.000 2.570 88 Y HA 0.752 5.303 4.550 0.001 0.000 0.345 88 Y C -1.353 174.681 175.900 0.223 0.000 1.014 88 Y CA -1.312 56.909 58.100 0.202 0.000 1.063 88 Y CB 1.346 39.886 38.460 0.133 0.000 1.272 88 Y HN 0.421 nan 8.280 nan 0.000 0.477 89 I N 2.393 123.276 120.570 0.522 0.000 2.571 89 I HA 0.661 4.832 4.170 0.001 0.000 0.289 89 I C -0.871 175.518 176.117 0.454 0.000 1.115 89 I CA -1.358 60.218 61.300 0.459 0.000 1.045 89 I CB 2.148 40.442 38.000 0.489 0.000 1.238 89 I HN 0.949 nan 8.210 nan 0.000 0.424 90 A N 4.202 127.253 122.820 0.385 0.000 2.306 90 A HA 0.986 5.306 4.320 0.001 0.000 0.314 90 A C 0.097 177.618 177.584 -0.105 0.000 1.164 90 A CA -0.128 51.996 52.037 0.145 0.000 0.822 90 A CB 1.181 20.242 19.000 0.102 0.000 1.130 90 A HN 1.016 nan 8.150 nan 0.000 0.496 91 G N -0.706 107.814 108.800 -0.466 0.000 2.322 91 G HA2 0.498 4.459 3.960 0.001 0.000 0.295 91 G HA3 0.498 4.459 3.960 0.001 0.000 0.295 91 G C -0.881 173.510 174.900 -0.849 0.000 1.369 91 G CA 0.201 44.582 45.100 -1.198 0.000 0.821 91 G HN 1.115 nan 8.290 nan 0.000 0.536 92 T N 0.432 114.547 114.554 -0.730 0.000 2.797 92 T HA 0.455 4.806 4.350 0.001 0.000 0.279 92 T C 1.240 175.841 174.700 -0.165 0.000 0.991 92 T CA -0.631 61.277 62.100 -0.321 0.000 0.979 92 T CB 0.816 69.575 68.868 -0.180 0.000 0.943 92 T HN 0.348 nan 8.240 nan 0.000 0.444 93 M N 3.537 123.094 119.600 -0.071 0.000 2.747 93 M HA 0.109 4.590 4.480 0.001 0.000 0.221 93 M C 1.307 177.652 176.300 0.074 0.000 1.107 93 M CA 0.645 55.960 55.300 0.025 0.000 1.031 93 M CB -0.963 31.538 32.600 -0.165 0.000 1.727 93 M HN 0.751 nan 8.290 nan 0.000 0.517 94 E N -0.064 120.156 120.200 0.034 0.000 2.299 94 E HA -0.079 4.272 4.350 0.001 0.000 0.193 94 E C 0.312 176.937 176.600 0.042 0.000 0.998 94 E CA 0.281 56.701 56.400 0.034 0.000 0.851 94 E CB 0.258 29.966 29.700 0.013 0.000 0.795 94 E HN 0.301 nan 8.360 nan 0.000 0.492 95 D N 0.555 120.991 120.400 0.060 0.000 2.467 95 D HA 0.040 4.680 4.640 0.001 0.000 0.220 95 D C 1.045 177.428 176.300 0.138 0.000 1.103 95 D CA -0.178 53.876 54.000 0.089 0.000 0.886 95 D CB 0.682 41.535 40.800 0.089 0.000 1.025 95 D HN -0.142 nan 8.370 nan 0.000 0.514 96 M N 1.948 121.599 119.600 0.086 0.000 2.260 96 M HA -0.130 4.351 4.480 0.001 0.000 0.261 96 M C 1.635 177.981 176.300 0.076 0.000 1.066 96 M CA 1.094 56.435 55.300 0.070 0.000 1.082 96 M CB -1.068 31.550 32.600 0.030 0.000 1.388 96 M HN 0.304 nan 8.290 nan 0.000 0.419 97 T N 0.513 115.121 114.554 0.091 0.000 2.812 97 T HA -0.107 4.243 4.350 0.001 0.000 0.264 97 T C 1.477 176.244 174.700 0.110 0.000 1.042 97 T CA 0.956 63.105 62.100 0.082 0.000 1.140 97 T CB -0.365 68.550 68.868 0.079 0.000 0.870 97 T HN 0.356 nan 8.240 nan 0.000 0.445 98 F N 2.529 122.496 119.950 0.028 0.000 2.095 98 F HA -0.062 4.466 4.527 0.001 0.000 0.298 98 F C 2.383 178.232 175.800 0.081 0.000 1.104 98 F CA 1.105 59.131 58.000 0.043 0.000 1.232 98 F CB -0.775 38.232 39.000 0.012 0.000 0.987 98 F HN 0.139 nan 8.300 nan 0.000 0.475 99 A N -0.000 122.781 122.820 -0.064 0.000 1.883 99 A HA -0.265 4.055 4.320 0.001 0.000 0.217 99 A C 2.211 179.744 177.584 -0.085 0.000 1.186 99 A CA 1.996 53.960 52.037 -0.122 0.000 0.624 99 A CB -1.162 17.858 19.000 0.033 0.000 0.822 99 A HN 0.590 nan 8.150 nan 0.000 0.444 100 E N -0.574 119.598 120.200 -0.047 0.000 2.023 100 E HA -0.265 4.086 4.350 0.001 0.000 0.196 100 E C 2.266 178.818 176.600 -0.080 0.000 1.003 100 E CA 1.749 58.125 56.400 -0.040 0.000 0.809 100 E CB -0.165 29.525 29.700 -0.017 0.000 0.755 100 E HN 0.769 nan 8.360 nan 0.000 0.449 101 Q N -0.607 119.139 119.800 -0.090 0.000 2.291 101 Q HA -0.142 4.198 4.340 0.001 0.000 0.205 101 Q C 1.893 177.797 176.000 -0.159 0.000 0.970 101 Q CA 0.868 56.612 55.803 -0.098 0.000 0.876 101 Q CB -0.152 28.560 28.738 -0.043 0.000 0.935 101 Q HN 0.326 nan 8.270 nan 0.000 0.455 102 F N 0.524 120.225 119.950 -0.416 0.000 2.134 102 F HA -0.187 4.340 4.527 0.001 0.000 0.299 102 F C 1.785 177.441 175.800 -0.239 0.000 1.097 102 F CA 1.039 58.767 58.000 -0.453 0.000 1.264 102 F CB -0.288 38.249 39.000 -0.770 0.000 1.001 102 F HN -0.196 nan 8.300 nan 0.000 0.479 103 V N 0.829 120.476 119.914 -0.444 0.000 2.358 103 V HA -0.261 3.860 4.120 0.001 0.000 0.246 103 V C 2.828 178.711 176.094 -0.352 0.000 1.047 103 V CA 1.680 63.710 62.300 -0.450 0.000 1.035 103 V CB -1.559 30.157 31.823 -0.177 0.000 0.658 103 V HN 0.519 nan 8.190 nan 0.000 0.452 104 A N -0.018 122.658 122.820 -0.239 0.000 1.865 104 A HA -0.273 4.047 4.320 0.001 0.000 0.217 104 A C 2.156 179.617 177.584 -0.205 0.000 1.191 104 A CA 1.951 53.881 52.037 -0.178 0.000 0.623 104 A CB -0.555 18.373 19.000 -0.121 0.000 0.826 104 A HN 0.563 nan 8.150 nan 0.000 0.444 105 Q N -0.264 119.399 119.800 -0.228 0.000 2.124 105 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 105 Q C 2.218 178.066 176.000 -0.254 0.000 0.977 105 Q CA 1.691 57.373 55.803 -0.202 0.000 0.850 105 Q CB -1.087 27.558 28.738 -0.154 0.000 0.901 105 Q HN 0.672 nan 8.270 nan 0.000 0.429 106 A N 0.874 123.460 122.820 -0.389 0.000 2.014 106 A HA 0.067 4.388 4.320 0.001 0.000 0.218 106 A C 2.334 179.765 177.584 -0.256 0.000 1.163 106 A CA 1.364 53.172 52.037 -0.381 0.000 0.652 106 A CB -0.814 17.779 19.000 -0.678 0.000 0.808 106 A HN 0.434 nan 8.150 nan 0.000 0.449 107 G N -0.216 108.441 108.800 -0.239 0.000 2.421 107 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 107 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 107 G C 1.643 176.452 174.900 -0.150 0.000 1.143 107 G CA 0.938 45.937 45.100 -0.169 0.000 0.784 107 G HN 0.553 nan 8.290 nan 0.000 0.541 108 K N -0.158 120.147 120.400 -0.157 0.000 2.025 108 K HA 0.131 4.451 4.320 0.001 0.000 0.207 108 K C 2.382 178.890 176.600 -0.153 0.000 1.049 108 K CA 0.583 56.787 56.287 -0.138 0.000 0.933 108 K CB -0.270 32.153 32.500 -0.128 0.000 0.714 108 K HN 0.202 nan 8.250 nan 0.000 0.438 109 L N 0.268 121.379 121.223 -0.187 0.000 2.191 109 L HA -0.129 4.212 4.340 0.001 0.000 0.212 109 L C 2.259 179.025 176.870 -0.174 0.000 1.103 109 L CA 1.192 55.892 54.840 -0.233 0.000 0.769 109 L CB -0.094 41.779 42.059 -0.310 0.000 0.908 109 L HN 0.244 nan 8.230 nan 0.000 0.438 110 M N -1.813 117.697 119.600 -0.150 0.000 2.421 110 M HA 0.231 4.711 4.480 0.001 0.000 0.258 110 M C 1.021 177.197 176.300 -0.206 0.000 1.122 110 M CA 0.540 55.738 55.300 -0.170 0.000 1.078 110 M CB 0.735 33.260 32.600 -0.126 0.000 1.380 110 M HN 0.285 nan 8.290 nan 0.000 0.499 111 G N 2.029 110.737 108.800 -0.154 0.000 2.289 111 G HA2 0.015 3.975 3.960 0.001 0.000 0.280 111 G HA3 0.015 3.975 3.960 0.001 0.000 0.280 111 G C 0.272 175.101 174.900 -0.118 0.000 1.089 111 G CA 0.154 45.175 45.100 -0.130 0.000 0.939 111 G HN 0.873 nan 8.290 nan 0.000 0.499 112 G N -1.825 106.908 108.800 -0.111 0.000 2.353 112 G HA2 0.474 4.434 3.960 0.001 0.000 0.615 112 G HA3 0.474 4.434 3.960 0.001 0.000 0.615 112 G C -1.188 173.663 174.900 -0.083 0.000 1.280 112 G CA -0.137 44.909 45.100 -0.090 0.000 1.000 112 G HN 1.805 nan 8.290 nan 0.000 0.516 113 L N -0.148 121.040 121.223 -0.058 0.000 2.526 113 L HA 0.699 5.039 4.340 0.001 0.000 0.263 113 L C -0.102 176.757 176.870 -0.019 0.000 0.943 113 L CA -0.456 54.360 54.840 -0.040 0.000 0.859 113 L CB 2.012 44.043 42.059 -0.048 0.000 1.313 113 L HN 0.651 nan 8.230 nan 0.000 0.406 114 D N 3.993 124.392 120.400 -0.000 0.000 2.423 114 D HA 0.192 4.832 4.640 0.001 0.000 0.212 114 D C -0.008 176.302 176.300 0.016 0.000 1.060 114 D CA 0.598 54.605 54.000 0.010 0.000 0.872 114 D CB 0.992 41.806 40.800 0.023 0.000 1.012 114 D HN 0.433 nan 8.370 nan 0.000 0.503 115 M N 1.335 120.945 119.600 0.017 0.000 2.284 115 M HA 0.264 4.745 4.480 0.001 0.000 0.281 115 M C -2.283 174.025 176.300 0.013 0.000 1.083 115 M CA -0.736 54.574 55.300 0.016 0.000 0.965 115 M CB 2.585 35.198 32.600 0.021 0.000 1.717 115 M HN -0.168 nan 8.290 nan 0.000 0.479 116 L N 7.002 128.228 121.223 0.004 0.000 2.276 116 L HA 0.601 4.942 4.340 0.001 0.000 0.286 116 L C -1.454 175.395 176.870 -0.034 0.000 1.024 116 L CA -0.097 54.742 54.840 -0.001 0.000 0.826 116 L CB 0.962 43.024 42.059 0.005 0.000 1.211 116 L HN 0.678 nan 8.230 nan 0.000 0.422 117 I N 6.830 127.385 120.570 -0.025 0.000 2.287 117 I HA 0.200 4.370 4.170 0.001 0.000 0.290 117 I C -0.473 175.581 176.117 -0.104 0.000 1.069 117 I CA -0.366 60.899 61.300 -0.058 0.000 1.237 117 I CB 0.502 38.487 38.000 -0.025 0.000 1.418 117 I HN 0.464 nan 8.210 nan 0.000 0.481 118 L N 6.684 127.768 121.223 -0.232 0.000 2.295 118 L HA 0.281 4.621 4.340 0.001 0.000 0.288 118 L C 1.046 177.706 176.870 -0.350 0.000 1.079 118 L CA 0.068 54.604 54.840 -0.508 0.000 0.830 118 L CB 0.260 41.713 42.059 -1.010 0.000 1.200 118 L HN 0.691 nan 8.230 nan 0.000 0.438 119 N N 1.493 120.108 118.700 -0.141 0.000 2.325 119 N HA -0.042 4.699 4.740 0.001 0.000 0.220 119 N C 0.420 176.007 175.510 0.128 0.000 1.176 119 N CA -0.296 52.776 53.050 0.038 0.000 0.861 119 N CB 0.605 39.113 38.487 0.035 0.000 1.230 119 N HN 0.786 nan 8.380 nan 0.000 0.479 120 H N 1.253 120.418 119.070 0.158 0.000 2.771 120 H HA 0.452 5.008 4.556 0.001 0.000 0.364 120 H C 0.368 175.834 175.328 0.230 0.000 1.133 120 H CA -0.152 55.996 56.048 0.167 0.000 1.423 120 H CB 0.559 30.389 29.762 0.113 0.000 1.425 120 H HN 0.151 nan 8.280 nan 0.000 0.606 121 I N -1.568 119.121 120.570 0.198 0.000 3.006 121 I HA 0.436 4.606 4.170 0.001 0.000 0.306 121 I C -0.347 175.874 176.117 0.174 0.000 1.250 121 I CA -1.274 60.108 61.300 0.138 0.000 0.996 121 I CB 2.386 40.469 38.000 0.138 0.000 1.261 121 I HN 0.664 nan 8.210 nan 0.000 0.442 122 T N 1.868 116.509 114.554 0.145 0.000 2.899 122 T HA 0.222 4.572 4.350 0.001 0.000 0.295 122 T C 0.181 174.981 174.700 0.166 0.000 1.033 122 T CA -0.345 61.839 62.100 0.140 0.000 1.084 122 T CB 0.131 69.061 68.868 0.103 0.000 0.979 122 T HN 0.650 nan 8.240 nan 0.000 0.532 123 N N 3.040 121.833 118.700 0.154 0.000 2.412 123 N HA 0.121 4.861 4.740 0.001 0.000 0.258 123 N C -0.148 175.484 175.510 0.203 0.000 1.236 123 N CA 0.479 53.614 53.050 0.142 0.000 0.882 123 N CB 0.673 39.220 38.487 0.101 0.000 1.066 123 N HN 0.639 nan 8.380 nan 0.000 0.465 124 T N -1.016 113.624 114.554 0.144 0.000 2.838 124 T HA 0.694 5.044 4.350 0.001 0.000 0.292 124 T C -0.454 174.253 174.700 0.011 0.000 1.113 124 T CA -0.891 61.285 62.100 0.127 0.000 1.008 124 T CB 1.657 70.634 68.868 0.181 0.000 1.259 124 T HN 0.496 nan 8.240 nan 0.000 0.520 125 S N -0.342 115.340 115.700 -0.031 0.000 2.596 125 S HA 0.647 5.117 4.470 0.001 0.000 0.270 125 S C -1.019 173.552 174.600 -0.047 0.000 1.155 125 S CA -1.206 56.966 58.200 -0.047 0.000 0.827 125 S CB 0.656 63.827 63.200 -0.048 0.000 1.130 125 S HN 0.710 nan 8.310 nan 0.000 0.467 126 L N 1.620 122.815 121.223 -0.045 0.000 2.453 126 L HA 0.440 4.780 4.340 0.001 0.000 0.272 126 L C 0.249 177.112 176.870 -0.011 0.000 1.182 126 L CA 0.219 55.042 54.840 -0.028 0.000 0.858 126 L CB 0.005 42.047 42.059 -0.028 0.000 1.120 126 L HN 0.791 nan 8.230 nan 0.000 0.474 127 N N 2.218 120.928 118.700 0.017 0.000 3.126 127 N HA 0.257 4.998 4.740 0.001 0.000 0.233 127 N C -1.255 174.300 175.510 0.075 0.000 1.069 127 N CA -0.788 52.279 53.050 0.029 0.000 1.071 127 N CB 1.409 39.901 38.487 0.009 0.000 1.683 127 N HN 0.371 nan 8.380 nan 0.000 0.586 128 L N 2.172 123.436 121.223 0.069 0.000 2.483 128 L HA 0.182 4.522 4.340 0.001 0.000 0.276 128 L C 0.084 177.052 176.870 0.164 0.000 1.213 128 L CA 0.158 55.063 54.840 0.108 0.000 0.843 128 L CB 0.115 42.215 42.059 0.069 0.000 1.107 128 L HN 0.498 nan 8.230 nan 0.000 0.487 129 F N 3.042 123.032 119.950 0.067 0.000 2.466 129 F HA 0.148 4.675 4.527 0.001 0.000 0.363 129 F C 0.051 175.922 175.800 0.117 0.000 1.109 129 F CA -0.308 57.738 58.000 0.078 0.000 1.161 129 F CB -0.071 38.964 39.000 0.058 0.000 1.117 129 F HN 0.330 nan 8.300 nan 0.000 0.539 130 H N 7.138 125.887 119.070 -0.536 0.000 2.718 130 H HA 0.208 4.764 4.556 0.001 0.000 0.295 130 H C 0.053 174.944 175.328 -0.728 0.000 1.051 130 H CA -0.659 55.059 56.048 -0.550 0.000 1.260 130 H CB 0.249 29.863 29.762 -0.247 0.000 1.403 130 H HN 0.726 nan 8.280 nan 0.000 0.488 131 D N 2.359 121.955 120.400 -1.340 0.000 2.739 131 D HA -0.284 4.356 4.640 0.001 0.000 0.230 131 D C -0.317 175.703 176.300 -0.467 0.000 1.167 131 D CA 0.667 54.161 54.000 -0.843 0.000 0.640 131 D CB -1.066 39.351 40.800 -0.640 0.000 1.045 131 D HN 0.542 nan 8.370 nan 0.000 0.421 132 D N 0.015 120.136 120.400 -0.465 0.000 3.134 132 D HA 0.206 4.847 4.640 0.001 0.000 0.248 132 D C 1.704 178.199 176.300 0.325 0.000 1.273 132 D CA -0.538 53.485 54.000 0.038 0.000 0.904 132 D CB -0.628 40.239 40.800 0.111 0.000 1.089 132 D HN 0.426 nan 8.370 nan 0.000 0.478 133 I N 0.066 120.794 120.570 0.263 0.000 2.300 133 I HA -0.346 3.825 4.170 0.001 0.000 0.252 133 I C 2.088 178.326 176.117 0.201 0.000 1.119 133 I CA 1.160 62.608 61.300 0.247 0.000 1.384 133 I CB -0.269 37.824 38.000 0.154 0.000 1.062 133 I HN 0.389 nan 8.210 nan 0.000 0.426 134 H N -0.110 119.033 119.070 0.121 0.000 2.352 134 H HA -0.273 4.283 4.556 0.001 0.000 0.299 134 H C 2.401 177.812 175.328 0.138 0.000 1.097 134 H CA 2.180 58.291 56.048 0.105 0.000 1.311 134 H CB -0.167 29.649 29.762 0.089 0.000 1.377 134 H HN 0.399 nan 8.280 nan 0.000 0.504 135 H N -0.301 118.890 119.070 0.202 0.000 2.436 135 H HA -0.037 4.519 4.556 0.001 0.000 0.294 135 H C 2.108 177.470 175.328 0.056 0.000 1.048 135 H CA 1.230 57.367 56.048 0.149 0.000 1.353 135 H CB 0.317 30.216 29.762 0.228 0.000 1.414 135 H HN 0.351 nan 8.280 nan 0.000 0.536 136 V N 1.405 121.349 119.914 0.051 0.000 2.490 136 V HA -0.212 3.908 4.120 0.001 0.000 0.250 136 V C 2.745 178.765 176.094 -0.123 0.000 1.061 136 V CA 2.026 64.285 62.300 -0.068 0.000 1.064 136 V CB -0.588 31.212 31.823 -0.038 0.000 0.670 136 V HN 0.369 nan 8.190 nan 0.000 0.461 137 R N 0.618 121.054 120.500 -0.107 0.000 2.062 137 R HA -0.157 4.183 4.340 0.001 0.000 0.226 137 R C 2.390 178.595 176.300 -0.158 0.000 1.125 137 R CA 1.775 57.806 56.100 -0.115 0.000 0.966 137 R CB -0.225 30.017 30.300 -0.096 0.000 0.861 137 R HN 0.425 nan 8.270 nan 0.000 0.433 138 K N 0.315 120.564 120.400 -0.252 0.000 2.074 138 K HA -0.111 4.210 4.320 0.001 0.000 0.209 138 K C 2.002 178.501 176.600 -0.170 0.000 1.048 138 K CA 2.108 58.262 56.287 -0.223 0.000 0.926 138 K CB -0.100 32.235 32.500 -0.274 0.000 0.713 138 K HN 0.086 nan 8.250 nan 0.000 0.444 139 S N 0.423 115.968 115.700 -0.259 0.000 2.351 139 S HA -0.196 4.274 4.470 0.001 0.000 0.220 139 S C 1.810 176.335 174.600 -0.124 0.000 1.035 139 S CA 1.715 59.782 58.200 -0.223 0.000 1.031 139 S CB -0.335 62.683 63.200 -0.303 0.000 0.928 139 S HN 0.298 nan 8.310 nan 0.000 0.433 140 M N 1.702 121.241 119.600 -0.103 0.000 2.195 140 M HA -0.134 4.346 4.480 0.001 0.000 0.260 140 M C 1.793 178.120 176.300 0.045 0.000 1.066 140 M CA 1.433 56.726 55.300 -0.012 0.000 1.089 140 M CB -0.413 32.181 32.600 -0.011 0.000 1.377 140 M HN 0.219 nan 8.290 nan 0.000 0.411 141 E N -1.306 118.887 120.200 -0.013 0.000 2.046 141 E HA -0.102 4.248 4.350 0.001 0.000 0.190 141 E C 2.120 178.733 176.600 0.021 0.000 0.982 141 E CA 1.577 57.973 56.400 -0.006 0.000 0.800 141 E CB -0.465 29.222 29.700 -0.022 0.000 0.756 141 E HN 0.390 nan 8.360 nan 0.000 0.449 142 V N 2.408 122.339 119.914 0.027 0.000 2.407 142 V HA -0.144 3.977 4.120 0.001 0.000 0.245 142 V C 1.652 177.785 176.094 0.065 0.000 1.041 142 V CA 1.432 63.801 62.300 0.115 0.000 1.040 142 V CB -0.438 31.453 31.823 0.112 0.000 0.671 142 V HN 0.153 nan 8.190 nan 0.000 0.455 143 N N -1.026 117.616 118.700 -0.098 0.000 2.446 143 N HA 0.003 4.744 4.740 0.001 0.000 0.179 143 N C 1.201 176.384 175.510 -0.544 0.000 1.054 143 N CA 0.988 53.830 53.050 -0.347 0.000 0.905 143 N CB 0.221 38.540 38.487 -0.280 0.000 0.973 143 N HN 0.600 nan 8.380 nan 0.000 0.448 144 F N -0.760 118.953 119.950 -0.394 0.000 2.411 144 F HA 0.287 4.814 4.527 0.001 0.000 0.286 144 F C 1.563 177.272 175.800 -0.152 0.000 0.858 144 F CA -0.290 57.514 58.000 -0.326 0.000 1.080 144 F CB -0.520 38.333 39.000 -0.246 0.000 0.961 144 F HN -0.195 nan 8.300 nan 0.000 0.742 145 L N 1.301 122.275 121.223 -0.416 0.000 1.989 145 L HA -0.123 4.217 4.340 0.001 0.000 0.211 145 L C 2.628 179.321 176.870 -0.296 0.000 1.071 145 L CA 2.656 57.183 54.840 -0.522 0.000 0.749 145 L CB -0.894 41.046 42.059 -0.198 0.000 0.890 145 L HN 0.415 nan 8.230 nan 0.000 0.431 146 S N -2.293 113.391 115.700 -0.027 0.000 2.447 146 S HA -0.196 4.275 4.470 0.001 0.000 0.233 146 S C 1.989 176.731 174.600 0.236 0.000 1.006 146 S CA 0.741 59.020 58.200 0.132 0.000 0.957 146 S CB -0.910 62.457 63.200 0.278 0.000 0.773 146 S HN 0.424 nan 8.310 nan 0.000 0.507 147 Y N 1.949 122.238 120.300 -0.018 0.000 2.224 147 Y HA 0.023 4.573 4.550 0.001 0.000 0.289 147 Y C 2.696 178.634 175.900 0.064 0.000 1.146 147 Y CA -0.039 58.111 58.100 0.084 0.000 1.182 147 Y CB -0.919 37.632 38.460 0.151 0.000 0.983 147 Y HN 0.154 nan 8.280 nan 0.000 0.524 148 V N -1.356 118.505 119.914 -0.088 0.000 2.358 148 V HA -0.231 3.890 4.120 0.001 0.000 0.246 148 V C 2.304 178.354 176.094 -0.074 0.000 1.047 148 V CA 1.402 63.546 62.300 -0.261 0.000 1.035 148 V CB -0.896 30.475 31.823 -0.754 0.000 0.658 148 V HN 0.175 nan 8.190 nan 0.000 0.452 149 V N 0.078 119.952 119.914 -0.067 0.000 2.255 149 V HA -0.285 3.835 4.120 0.001 0.000 0.247 149 V C 2.338 178.455 176.094 0.037 0.000 1.051 149 V CA 2.197 64.489 62.300 -0.012 0.000 1.018 149 V CB -0.628 31.191 31.823 -0.006 0.000 0.641 149 V HN 0.437 nan 8.190 nan 0.000 0.445 150 L N -0.398 120.868 121.223 0.071 0.000 2.012 150 L HA -0.209 4.131 4.340 0.001 0.000 0.210 150 L C 2.656 179.577 176.870 0.086 0.000 1.073 150 L CA 2.169 57.058 54.840 0.082 0.000 0.748 150 L CB -1.300 40.817 42.059 0.097 0.000 0.891 150 L HN 0.333 nan 8.230 nan 0.000 0.431 151 T N -0.431 114.204 114.554 0.136 0.000 2.607 151 T HA -0.223 4.127 4.350 0.001 0.000 0.267 151 T C 1.991 176.778 174.700 0.146 0.000 1.049 151 T CA 1.769 63.982 62.100 0.190 0.000 1.162 151 T CB -0.427 68.648 68.868 0.345 0.000 0.863 151 T HN 0.063 nan 8.240 nan 0.000 0.424 152 V N 1.441 121.425 119.914 0.117 0.000 2.392 152 V HA -0.199 3.921 4.120 0.001 0.000 0.249 152 V C 2.749 178.875 176.094 0.053 0.000 1.059 152 V CA 1.798 64.151 62.300 0.089 0.000 1.051 152 V CB -1.021 30.837 31.823 0.058 0.000 0.658 152 V HN 0.580 nan 8.190 nan 0.000 0.455 153 A N -0.823 122.018 122.820 0.035 0.000 2.067 153 A HA 0.191 4.512 4.320 0.001 0.000 0.217 153 A C 2.154 179.734 177.584 -0.007 0.000 1.156 153 A CA 1.415 53.454 52.037 0.003 0.000 0.683 153 A CB -0.322 18.669 19.000 -0.014 0.000 0.808 153 A HN 0.567 nan 8.150 nan 0.000 0.455 154 A N -1.249 121.580 122.820 0.016 0.000 2.267 154 A HA 0.375 4.696 4.320 0.001 0.000 0.213 154 A C 1.728 179.322 177.584 0.017 0.000 1.192 154 A CA 0.412 52.452 52.037 0.004 0.000 0.851 154 A CB -0.281 18.729 19.000 0.018 0.000 0.881 154 A HN 0.362 nan 8.150 nan 0.000 0.494 155 L N 0.795 122.040 121.223 0.036 0.000 1.989 155 L HA -0.034 4.306 4.340 0.001 0.000 0.211 155 L C -0.702 176.161 176.870 -0.011 0.000 1.071 155 L CA 2.294 57.153 54.840 0.032 0.000 0.749 155 L CB -1.367 40.726 42.059 0.056 0.000 0.890 155 L HN 0.128 nan 8.230 nan 0.000 0.431 156 P HA -0.220 nan 4.420 nan 0.000 0.214 156 P C 2.075 179.353 177.300 -0.035 0.000 1.169 156 P CA 1.941 65.023 63.100 -0.029 0.000 0.908 156 P CB -0.120 31.563 31.700 -0.029 0.000 0.791 157 M N -2.000 117.578 119.600 -0.036 0.000 2.229 157 M HA -0.105 4.375 4.480 0.001 0.000 0.264 157 M C 2.095 178.375 176.300 -0.032 0.000 1.063 157 M CA 1.530 56.806 55.300 -0.039 0.000 1.114 157 M CB -0.797 31.774 32.600 -0.049 0.000 1.387 157 M HN -0.065 nan 8.290 nan 0.000 0.420 158 L N -0.189 121.019 121.223 -0.024 0.000 2.156 158 L HA -0.155 4.185 4.340 0.001 0.000 0.208 158 L C 2.372 179.222 176.870 -0.034 0.000 1.095 158 L CA 1.067 55.898 54.840 -0.017 0.000 0.770 158 L CB -0.422 41.641 42.059 0.007 0.000 0.914 158 L HN 0.251 nan 8.230 nan 0.000 0.439 159 K N -0.310 120.059 120.400 -0.052 0.000 2.057 159 K HA -0.228 4.093 4.320 0.001 0.000 0.206 159 K C 2.123 178.694 176.600 -0.047 0.000 1.050 159 K CA 1.171 57.417 56.287 -0.068 0.000 0.935 159 K CB -0.063 32.389 32.500 -0.080 0.000 0.715 159 K HN 0.118 nan 8.250 nan 0.000 0.439 160 Q N 0.562 120.338 119.800 -0.040 0.000 2.096 160 Q HA -0.186 4.154 4.340 0.001 0.000 0.208 160 Q C 1.622 177.605 176.000 -0.028 0.000 0.993 160 Q CA 2.384 58.167 55.803 -0.034 0.000 0.862 160 Q CB -0.000 28.716 28.738 -0.035 0.000 0.915 160 Q HN 0.325 nan 8.270 nan 0.000 0.416 161 S N -1.204 114.482 115.700 -0.025 0.000 2.593 161 S HA 0.158 4.628 4.470 0.001 0.000 0.236 161 S C -0.184 174.410 174.600 -0.011 0.000 0.991 161 S CA -0.147 58.043 58.200 -0.016 0.000 0.963 161 S CB 0.141 63.333 63.200 -0.013 0.000 0.865 161 S HN 0.433 nan 8.310 nan 0.000 0.488 162 N N 1.825 120.514 118.700 -0.018 0.000 2.714 162 N HA -0.117 4.624 4.740 0.001 0.000 0.252 162 N C 0.508 176.018 175.510 -0.000 0.000 1.014 162 N CA 0.977 54.019 53.050 -0.013 0.000 0.735 162 N CB -1.611 36.872 38.487 -0.007 0.000 0.924 162 N HN 0.724 nan 8.380 nan 0.000 0.540 163 G N -0.715 108.084 108.800 -0.001 0.000 2.570 163 G HA2 0.462 4.422 3.960 0.001 0.000 0.276 163 G HA3 0.462 4.422 3.960 0.001 0.000 0.276 163 G C -0.222 174.694 174.900 0.027 0.000 1.346 163 G CA -0.095 45.012 45.100 0.012 0.000 1.034 163 G HN 0.213 nan 8.290 nan 0.000 0.512 164 S N -1.090 114.627 115.700 0.028 0.000 2.538 164 S HA 0.502 4.972 4.470 0.001 0.000 0.288 164 S C -0.591 174.024 174.600 0.025 0.000 1.108 164 S CA -0.317 57.902 58.200 0.031 0.000 0.971 164 S CB 1.500 64.711 63.200 0.018 0.000 1.041 164 S HN 0.419 nan 8.310 nan 0.000 0.483 165 I N 2.829 123.417 120.570 0.030 0.000 2.330 165 I HA 0.366 4.537 4.170 0.001 0.000 0.289 165 I C -0.877 175.194 176.117 -0.076 0.000 1.001 165 I CA -0.676 60.618 61.300 -0.009 0.000 1.193 165 I CB 1.451 39.475 38.000 0.041 0.000 1.345 165 I HN 0.237 nan 8.210 nan 0.000 0.461 166 V N 7.745 127.597 119.914 -0.104 0.000 2.328 166 V HA 0.266 4.387 4.120 0.001 0.000 0.278 166 V C 0.060 176.043 176.094 -0.185 0.000 1.021 166 V CA -0.616 61.608 62.300 -0.127 0.000 0.838 166 V CB 1.661 33.429 31.823 -0.092 0.000 0.999 166 V HN 0.369 nan 8.190 nan 0.000 0.447 167 V N 6.418 126.198 119.914 -0.223 0.000 2.333 167 V HA 0.286 4.406 4.120 0.001 0.000 0.274 167 V C 0.146 176.201 176.094 -0.065 0.000 1.028 167 V CA -0.511 61.665 62.300 -0.207 0.000 0.851 167 V CB 1.718 33.306 31.823 -0.391 0.000 1.000 167 V HN 0.637 nan 8.190 nan 0.000 0.456 168 V N 4.857 124.778 119.914 0.011 0.000 2.508 168 V HA 0.408 4.528 4.120 0.001 0.000 0.281 168 V C 0.563 176.691 176.094 0.057 0.000 1.041 168 V CA 0.528 62.848 62.300 0.033 0.000 1.016 168 V CB 1.065 32.915 31.823 0.045 0.000 0.984 168 V HN 0.907 nan 8.190 nan 0.000 0.478 169 S N 3.351 119.071 115.700 0.033 0.000 2.921 169 S HA 0.788 5.259 4.470 0.001 0.000 0.315 169 S C -0.342 174.298 174.600 0.067 0.000 1.087 169 S CA -0.424 57.788 58.200 0.019 0.000 0.877 169 S CB 2.194 65.394 63.200 0.000 0.000 1.340 169 S HN 0.687 nan 8.310 nan 0.000 0.622 170 S N 0.070 115.815 115.700 0.076 0.000 2.627 170 S HA 0.523 4.994 4.470 0.001 0.000 0.283 170 S C 0.898 175.581 174.600 0.138 0.000 1.127 170 S CA -0.671 57.615 58.200 0.143 0.000 0.863 170 S CB 1.418 64.775 63.200 0.261 0.000 1.121 170 S HN 0.624 nan 8.310 nan 0.000 0.479 171 L N 1.583 122.898 121.223 0.153 0.000 2.042 171 L HA -0.161 4.179 4.340 0.001 0.000 0.210 171 L C 2.497 179.542 176.870 0.290 0.000 1.076 171 L CA 1.711 56.672 54.840 0.202 0.000 0.749 171 L CB -0.462 41.731 42.059 0.224 0.000 0.893 171 L HN 0.875 nan 8.230 nan 0.000 0.432 172 A N -0.343 122.629 122.820 0.253 0.000 2.178 172 A HA -0.098 4.223 4.320 0.001 0.000 0.218 172 A C 2.109 179.947 177.584 0.422 0.000 1.157 172 A CA 1.427 53.690 52.037 0.377 0.000 0.689 172 A CB -0.827 18.350 19.000 0.295 0.000 0.787 172 A HN 0.493 nan 8.150 nan 0.000 0.465 173 G N -1.737 107.198 108.800 0.226 0.000 2.939 173 G HA2 0.129 4.089 3.960 0.001 0.000 0.210 173 G HA3 0.129 4.089 3.960 0.001 0.000 0.210 173 G C 1.303 175.936 174.900 -0.445 0.000 1.160 173 G CA 0.266 45.388 45.100 0.036 0.000 0.770 173 G HN 0.360 nan 8.290 nan 0.000 0.543 174 K N -0.356 119.927 120.400 -0.195 0.000 2.511 174 K HA 0.241 4.562 4.320 0.001 0.000 0.209 174 K C 0.215 176.806 176.600 -0.015 0.000 1.301 174 K CA 0.296 56.398 56.287 -0.307 0.000 0.967 174 K CB 1.541 33.987 32.500 -0.089 0.000 1.109 174 K HN 0.322 nan 8.250 nan 0.000 0.561 175 V N -2.313 117.757 119.914 0.260 0.000 3.114 175 V HA 0.823 4.944 4.120 0.001 0.000 0.308 175 V C -1.027 175.281 176.094 0.357 0.000 1.168 175 V CA -1.450 61.023 62.300 0.288 0.000 1.015 175 V CB 1.776 33.663 31.823 0.107 0.000 1.050 175 V HN 0.015 nan 8.190 nan 0.000 0.433 176 A N 2.256 125.169 122.820 0.154 0.000 2.328 176 A HA 0.827 5.147 4.320 0.001 0.000 0.284 176 A C -1.102 176.451 177.584 -0.052 0.000 1.160 176 A CA -0.189 51.899 52.037 0.086 0.000 0.818 176 A CB 0.021 19.017 19.000 -0.007 0.000 1.087 176 A HN 0.989 nan 8.150 nan 0.000 0.504 177 Y N 1.948 122.284 120.300 0.061 0.000 2.512 177 Y HA 0.551 5.102 4.550 0.002 0.000 0.348 177 Y C -1.832 174.087 175.900 0.033 0.000 0.990 177 Y CA -1.761 56.368 58.100 0.048 0.000 1.033 177 Y CB 1.925 40.422 38.460 0.061 0.000 1.259 177 Y HN 0.592 nan 8.280 nan 0.000 0.461 178 P HA 0.251 nan 4.420 nan 0.000 0.278 178 P C -0.239 177.139 177.300 0.129 0.000 1.266 178 P CA -0.266 62.908 63.100 0.123 0.000 0.807 178 P CB 1.024 32.774 31.700 0.084 0.000 1.094 179 M N -2.474 117.189 119.600 0.103 0.000 3.029 179 M HA -0.124 4.357 4.480 0.001 0.000 0.217 179 M C 0.003 176.349 176.300 0.075 0.000 0.568 179 M CA 0.406 55.755 55.300 0.082 0.000 0.828 179 M CB -2.529 30.104 32.600 0.056 0.000 2.950 179 M HN 0.300 nan 8.290 nan 0.000 0.309 180 V N -0.769 119.206 119.914 0.102 0.000 5.065 180 V HA 0.529 4.650 4.120 0.001 0.000 0.803 180 V C 1.146 177.333 176.094 0.156 0.000 2.303 180 V CA 0.863 63.226 62.300 0.106 0.000 3.820 180 V CB 0.620 32.459 31.823 0.026 0.000 0.818 180 V HN 0.461 nan 8.190 nan 0.000 0.654 181 A N 0.585 123.471 122.820 0.109 0.000 1.872 181 A HA 0.196 4.516 4.320 0.001 0.000 0.214 181 A C 2.271 179.839 177.584 -0.026 0.000 1.187 181 A CA 1.908 53.950 52.037 0.008 0.000 0.614 181 A CB -0.344 18.607 19.000 -0.083 0.000 0.826 181 A HN 1.142 nan 8.150 nan 0.000 0.442 182 A N -1.232 121.598 122.820 0.017 0.000 1.883 182 A HA -0.160 4.161 4.320 0.001 0.000 0.217 182 A C 2.137 179.732 177.584 0.019 0.000 1.186 182 A CA 1.779 53.804 52.037 -0.019 0.000 0.624 182 A CB -1.036 17.985 19.000 0.036 0.000 0.822 182 A HN 0.728 nan 8.150 nan 0.000 0.444 183 Y N 1.367 121.664 120.300 -0.006 0.000 2.069 183 Y HA -0.288 4.262 4.550 0.000 0.000 0.278 183 Y C 2.788 178.688 175.900 -0.001 0.000 1.175 183 Y CA 2.221 60.319 58.100 -0.002 0.000 1.134 183 Y CB -0.413 38.070 38.460 0.038 0.000 0.965 183 Y HN 0.307 nan 8.280 nan 0.000 0.498 184 S N 0.092 115.887 115.700 0.159 0.000 2.383 184 S HA -0.162 4.308 4.470 0.001 0.000 0.227 184 S C 2.231 176.822 174.600 -0.015 0.000 1.026 184 S CA 0.858 59.125 58.200 0.112 0.000 0.981 184 S CB -0.762 62.515 63.200 0.128 0.000 0.818 184 S HN 0.646 nan 8.310 nan 0.000 0.472 185 A N 1.808 124.558 122.820 -0.116 0.000 1.940 185 A HA -0.134 4.186 4.320 0.001 0.000 0.219 185 A C 2.338 179.824 177.584 -0.164 0.000 1.176 185 A CA 2.039 53.968 52.037 -0.180 0.000 0.631 185 A CB -0.802 18.079 19.000 -0.198 0.000 0.814 185 A HN 0.630 nan 8.150 nan 0.000 0.446 186 S N -0.927 114.662 115.700 -0.184 0.000 2.425 186 S HA -0.015 4.456 4.470 0.001 0.000 0.225 186 S C 1.792 176.255 174.600 -0.228 0.000 1.024 186 S CA 0.894 58.951 58.200 -0.238 0.000 0.951 186 S CB -0.096 62.968 63.200 -0.227 0.000 0.796 186 S HN 0.446 nan 8.310 nan 0.000 0.498 187 K N 0.838 121.120 120.400 -0.197 0.000 2.116 187 K HA 0.202 4.523 4.320 0.001 0.000 0.203 187 K C 1.648 178.247 176.600 -0.002 0.000 1.052 187 K CA 0.673 56.876 56.287 -0.141 0.000 0.952 187 K CB -0.666 31.716 32.500 -0.197 0.000 0.729 187 K HN 0.473 nan 8.250 nan 0.000 0.446 188 F N 1.668 121.532 119.950 -0.143 0.000 2.161 188 F HA -0.243 4.284 4.527 0.000 0.000 0.300 188 F C 2.452 178.167 175.800 -0.142 0.000 1.089 188 F CA 0.989 58.927 58.000 -0.102 0.000 1.282 188 F CB -0.201 38.740 39.000 -0.098 0.000 1.010 188 F HN 0.039 nan 8.300 nan 0.000 0.485 189 A N 0.472 123.241 122.820 -0.085 0.000 1.858 189 A HA -0.178 4.143 4.320 0.001 0.000 0.216 189 A C 2.173 179.651 177.584 -0.177 0.000 1.190 189 A CA 1.516 53.328 52.037 -0.375 0.000 0.617 189 A CB -1.134 17.284 19.000 -0.970 0.000 0.827 189 A HN 0.356 nan 8.150 nan 0.000 0.443 190 L N -0.428 120.799 121.223 0.006 0.000 2.010 190 L HA -0.310 4.030 4.340 0.001 0.000 0.219 190 L C 2.557 179.656 176.870 0.380 0.000 1.077 190 L CA 2.015 57.088 54.840 0.388 0.000 0.773 190 L CB -0.800 41.422 42.059 0.270 0.000 0.892 190 L HN 0.459 nan 8.230 nan 0.000 0.436 191 D N -0.017 120.472 120.400 0.148 0.000 2.103 191 D HA -0.173 4.467 4.640 0.001 0.000 0.190 191 D C 2.049 178.402 176.300 0.088 0.000 0.997 191 D CA 1.782 55.833 54.000 0.086 0.000 0.833 191 D CB -0.387 40.374 40.800 -0.065 0.000 0.961 191 D HN 0.278 nan 8.370 nan 0.000 0.447 192 G N -0.558 108.270 108.800 0.045 0.000 2.476 192 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 192 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 192 G C 1.736 176.659 174.900 0.038 0.000 1.164 192 G CA 0.882 45.994 45.100 0.019 0.000 0.768 192 G HN 0.381 nan 8.290 nan 0.000 0.560 193 F N 0.495 120.427 119.950 -0.031 0.000 2.051 193 F HA 0.059 4.586 4.527 0.001 0.000 0.296 193 F C 2.462 178.152 175.800 -0.183 0.000 1.122 193 F CA 1.609 59.546 58.000 -0.105 0.000 1.201 193 F CB -0.202 38.765 39.000 -0.056 0.000 0.978 193 F HN 0.123 nan 8.300 nan 0.000 0.472 194 F N 0.078 120.130 119.950 0.170 0.000 2.146 194 F HA -0.177 4.350 4.527 0.000 0.000 0.298 194 F C 2.651 178.376 175.800 -0.126 0.000 1.096 194 F CA 1.522 59.532 58.000 0.017 0.000 1.275 194 F CB -1.048 38.027 39.000 0.125 0.000 1.008 194 F HN -0.137 nan 8.300 nan 0.000 0.480 195 S N -0.909 114.838 115.700 0.078 0.000 2.419 195 S HA -0.208 4.262 4.470 0.001 0.000 0.233 195 S C 2.199 176.726 174.600 -0.122 0.000 1.016 195 S CA 1.296 59.484 58.200 -0.021 0.000 0.974 195 S CB -0.487 62.700 63.200 -0.022 0.000 0.786 195 S HN 0.372 nan 8.310 nan 0.000 0.492 196 S N 0.904 116.490 115.700 -0.189 0.000 2.406 196 S HA 0.016 4.486 4.470 0.001 0.000 0.228 196 S C 1.746 176.156 174.600 -0.317 0.000 1.020 196 S CA 0.485 58.538 58.200 -0.245 0.000 0.965 196 S CB -0.250 62.783 63.200 -0.277 0.000 0.798 196 S HN 0.322 nan 8.310 nan 0.000 0.488 197 I N 1.741 122.046 120.570 -0.441 0.000 2.286 197 I HA -0.040 4.130 4.170 0.001 0.000 0.245 197 I C 2.622 178.422 176.117 -0.530 0.000 1.104 197 I CA 1.036 61.989 61.300 -0.578 0.000 1.397 197 I CB -1.351 36.222 38.000 -0.712 0.000 1.072 197 I HN 0.389 nan 8.210 nan 0.000 0.417 198 R N 1.389 121.706 120.500 -0.305 0.000 2.115 198 R HA -0.222 4.119 4.340 0.001 0.000 0.239 198 R C 2.329 178.612 176.300 -0.028 0.000 1.133 198 R CA 1.784 57.810 56.100 -0.123 0.000 0.935 198 R CB -0.018 30.275 30.300 -0.011 0.000 0.853 198 R HN 0.191 nan 8.270 nan 0.000 0.433 199 K N 0.676 121.051 120.400 -0.041 0.000 2.089 199 K HA -0.217 4.104 4.320 0.001 0.000 0.210 199 K C 1.956 178.572 176.600 0.027 0.000 1.048 199 K CA 1.918 58.210 56.287 0.008 0.000 0.926 199 K CB -0.362 32.105 32.500 -0.054 0.000 0.714 199 K HN 0.502 nan 8.250 nan 0.000 0.448 200 E N -0.531 119.648 120.200 -0.035 0.000 2.150 200 E HA -0.144 4.206 4.350 0.001 0.000 0.193 200 E C 1.996 178.718 176.600 0.203 0.000 0.985 200 E CA 0.722 57.141 56.400 0.031 0.000 0.814 200 E CB -0.107 29.569 29.700 -0.040 0.000 0.752 200 E HN 0.283 nan 8.360 nan 0.000 0.466 201 Y N 0.455 120.760 120.300 0.008 0.000 2.263 201 Y HA -0.094 4.456 4.550 0.001 0.000 0.292 201 Y C 2.706 178.623 175.900 0.029 0.000 1.130 201 Y CA 0.675 58.788 58.100 0.021 0.000 1.179 201 Y CB -0.818 37.661 38.460 0.032 0.000 0.998 201 Y HN 0.000 nan 8.280 nan 0.000 0.532 202 S N -0.178 115.649 115.700 0.211 0.000 2.423 202 S HA -0.098 4.373 4.470 0.001 0.000 0.231 202 S C 2.012 176.675 174.600 0.105 0.000 1.014 202 S CA 1.343 59.629 58.200 0.144 0.000 0.965 202 S CB -0.564 62.725 63.200 0.149 0.000 0.785 202 S HN 0.286 nan 8.310 nan 0.000 0.495 203 V N -0.507 119.467 119.914 0.101 0.000 3.590 203 V HA 0.360 4.481 4.120 0.001 0.000 0.265 203 V C 1.188 177.318 176.094 0.060 0.000 1.239 203 V CA 1.007 63.351 62.300 0.073 0.000 1.117 203 V CB 0.039 31.902 31.823 0.066 0.000 0.818 203 V HN 0.401 nan 8.190 nan 0.000 0.451 204 S N 2.718 118.461 115.700 0.072 0.000 2.660 204 S HA 0.208 4.679 4.470 0.001 0.000 0.227 204 S C 0.830 175.443 174.600 0.022 0.000 0.948 204 S CA 0.011 58.237 58.200 0.045 0.000 0.948 204 S CB -0.307 62.925 63.200 0.053 0.000 0.779 204 S HN 0.850 nan 8.310 nan 0.000 0.487 205 R N 0.388 120.908 120.500 0.033 0.000 3.034 205 R HA -0.175 4.165 4.340 0.001 0.000 0.237 205 R C -1.110 175.179 176.300 -0.018 0.000 0.861 205 R CA 0.206 56.316 56.100 0.017 0.000 0.588 205 R CB -3.098 27.208 30.300 0.009 0.000 1.035 205 R HN 0.283 nan 8.270 nan 0.000 0.488 206 V N 2.223 122.113 119.914 -0.041 0.000 2.385 206 V HA 0.058 4.179 4.120 0.001 0.000 0.269 206 V C 1.101 177.130 176.094 -0.109 0.000 1.043 206 V CA -0.281 61.924 62.300 -0.159 0.000 0.906 206 V CB 1.308 32.869 31.823 -0.437 0.000 0.995 206 V HN 0.420 nan 8.190 nan 0.000 0.467 207 N N 4.948 123.597 118.700 -0.085 0.000 3.250 207 N HA 0.156 4.896 4.740 0.001 0.000 0.307 207 N C -0.771 174.724 175.510 -0.025 0.000 1.355 207 N CA 0.078 53.110 53.050 -0.030 0.000 1.192 207 N CB 0.169 38.645 38.487 -0.018 0.000 1.478 207 N HN 0.431 nan 8.380 nan 0.000 0.543 208 V N 1.121 121.021 119.914 -0.022 0.000 2.409 208 V HA 0.363 4.484 4.120 0.001 0.000 0.291 208 V C 0.241 176.427 176.094 0.153 0.000 1.020 208 V CA -0.981 61.342 62.300 0.039 0.000 0.848 208 V CB 1.265 33.087 31.823 -0.003 0.000 0.990 208 V HN 0.482 nan 8.190 nan 0.000 0.430 209 S N 6.009 121.774 115.700 0.108 0.000 2.592 209 S HA 0.703 5.173 4.470 0.001 0.000 0.271 209 S C -0.516 174.153 174.600 0.114 0.000 1.326 209 S CA -0.503 57.760 58.200 0.105 0.000 1.024 209 S CB 1.007 64.242 63.200 0.058 0.000 0.921 209 S HN 0.532 nan 8.310 nan 0.000 0.527 210 I N 1.957 122.582 120.570 0.093 0.000 2.468 210 I HA 0.251 4.422 4.170 0.001 0.000 0.284 210 I C -0.658 175.462 176.117 0.004 0.000 1.038 210 I CA -0.401 60.933 61.300 0.057 0.000 1.083 210 I CB 2.143 40.198 38.000 0.091 0.000 1.223 210 I HN 0.647 nan 8.210 nan 0.000 0.443 211 T N 6.917 121.444 114.554 -0.045 0.000 2.758 211 T HA 0.440 4.790 4.350 0.001 0.000 0.285 211 T C -0.533 174.106 174.700 -0.101 0.000 0.981 211 T CA -0.363 61.695 62.100 -0.070 0.000 0.965 211 T CB 1.465 70.286 68.868 -0.079 0.000 0.927 211 T HN 0.216 nan 8.240 nan 0.000 0.448 212 L N 4.612 125.781 121.223 -0.089 0.000 2.280 212 L HA 0.546 4.887 4.340 0.001 0.000 0.287 212 L C -0.790 176.022 176.870 -0.097 0.000 1.023 212 L CA -0.587 54.204 54.840 -0.081 0.000 0.819 212 L CB 0.140 42.178 42.059 -0.036 0.000 1.212 212 L HN 0.739 nan 8.230 nan 0.000 0.420 213 C N 4.932 124.187 119.300 -0.075 0.000 2.255 213 C HA 0.549 5.010 4.460 0.001 0.000 0.326 213 C C 0.272 175.265 174.990 0.004 0.000 1.258 213 C CA -1.212 57.767 59.018 -0.065 0.000 1.676 213 C CB 0.286 27.992 27.740 -0.056 0.000 2.314 213 C HN 0.548 nan 8.230 nan 0.000 0.509 214 V N 5.798 125.739 119.914 0.045 0.000 2.368 214 V HA 0.309 4.430 4.120 0.001 0.000 0.266 214 V C 0.139 176.340 176.094 0.179 0.000 1.045 214 V CA 0.079 62.463 62.300 0.141 0.000 0.899 214 V CB 0.508 32.494 31.823 0.272 0.000 1.006 214 V HN 0.704 nan 8.190 nan 0.000 0.470 215 L N 4.413 125.730 121.223 0.157 0.000 2.317 215 L HA 0.681 5.022 4.340 0.001 0.000 0.281 215 L C 1.127 178.089 176.870 0.152 0.000 1.024 215 L CA -0.322 54.630 54.840 0.186 0.000 0.810 215 L CB 1.601 43.761 42.059 0.168 0.000 1.240 215 L HN 0.708 nan 8.230 nan 0.000 0.427 216 G N 1.667 110.550 108.800 0.138 0.000 2.485 216 G HA2 0.286 4.246 3.960 0.001 0.000 0.260 216 G HA3 0.286 4.246 3.960 0.001 0.000 0.260 216 G C -0.567 174.368 174.900 0.058 0.000 1.459 216 G CA -0.583 44.559 45.100 0.070 0.000 1.060 216 G HN 0.378 nan 8.290 nan 0.000 0.546 217 L N 0.158 121.393 121.223 0.021 0.000 2.380 217 L HA 0.408 4.748 4.340 0.001 0.000 0.273 217 L C -0.400 176.501 176.870 0.051 0.000 1.138 217 L CA -0.282 54.566 54.840 0.014 0.000 0.832 217 L CB 0.563 42.617 42.059 -0.008 0.000 1.124 217 L HN 0.169 nan 8.230 nan 0.000 0.454 218 I N 3.289 123.899 120.570 0.067 0.000 2.646 218 I HA 0.268 4.438 4.170 0.001 0.000 0.299 218 I C -0.250 175.906 176.117 0.064 0.000 1.036 218 I CA -0.763 60.599 61.300 0.103 0.000 1.074 218 I CB 1.589 39.666 38.000 0.127 0.000 1.258 218 I HN 0.624 nan 8.210 nan 0.000 0.430 219 D N 1.467 121.909 120.400 0.070 0.000 3.038 219 D HA 0.046 4.686 4.640 0.001 0.000 0.243 219 D C 0.461 176.784 176.300 0.038 0.000 1.245 219 D CA -0.359 53.668 54.000 0.046 0.000 0.871 219 D CB -0.562 40.266 40.800 0.047 0.000 1.089 219 D HN 0.553 nan 8.370 nan 0.000 0.464 220 T N -3.379 111.195 114.554 0.034 0.000 2.899 220 T HA 0.157 4.508 4.350 0.001 0.000 0.295 220 T C 1.174 175.883 174.700 0.015 0.000 1.033 220 T CA -0.661 61.454 62.100 0.025 0.000 1.084 220 T CB 1.834 70.718 68.868 0.025 0.000 0.979 220 T HN 0.116 nan 8.240 nan 0.000 0.532 221 E N 1.269 121.476 120.200 0.011 0.000 2.055 221 E HA -0.206 4.144 4.350 0.001 0.000 0.209 221 E C 2.287 178.889 176.600 0.003 0.000 1.036 221 E CA 2.136 58.540 56.400 0.006 0.000 0.849 221 E CB -0.678 29.024 29.700 0.004 0.000 0.767 221 E HN 0.800 nan 8.360 nan 0.000 0.461 222 T N 0.577 115.133 114.554 0.004 0.000 2.685 222 T HA -0.246 4.105 4.350 0.001 0.000 0.268 222 T C 1.856 176.551 174.700 -0.008 0.000 1.034 222 T CA 1.504 63.605 62.100 0.002 0.000 1.149 222 T CB -0.267 68.607 68.868 0.010 0.000 0.860 222 T HN 0.324 nan 8.240 nan 0.000 0.449 223 A N 1.148 123.963 122.820 -0.009 0.000 1.898 223 A HA 0.060 4.380 4.320 0.001 0.000 0.214 223 A C 2.310 179.881 177.584 -0.022 0.000 1.183 223 A CA 1.006 53.029 52.037 -0.024 0.000 0.622 223 A CB -0.392 18.597 19.000 -0.018 0.000 0.824 223 A HN 0.305 nan 8.150 nan 0.000 0.444 224 M N 0.109 119.704 119.600 -0.010 0.000 2.132 224 M HA -0.082 4.399 4.480 0.001 0.000 0.263 224 M C 1.838 178.131 176.300 -0.011 0.000 1.065 224 M CA 1.354 56.650 55.300 -0.008 0.000 1.122 224 M CB -1.172 31.428 32.600 -0.000 0.000 1.365 224 M HN 0.346 nan 8.290 nan 0.000 0.411 225 K N 0.128 120.522 120.400 -0.010 0.000 2.152 225 K HA -0.070 4.250 4.320 0.001 0.000 0.206 225 K C 1.816 178.406 176.600 -0.017 0.000 1.048 225 K CA 1.515 57.795 56.287 -0.011 0.000 0.933 225 K CB -0.126 32.368 32.500 -0.009 0.000 0.721 225 K HN 0.321 nan 8.250 nan 0.000 0.447 226 A N 0.913 123.719 122.820 -0.023 0.000 2.195 226 A HA 0.026 4.346 4.320 0.001 0.000 0.210 226 A C 1.107 178.670 177.584 -0.035 0.000 1.165 226 A CA 0.079 52.097 52.037 -0.032 0.000 0.806 226 A CB 0.308 19.283 19.000 -0.042 0.000 0.847 226 A HN 0.115 nan 8.150 nan 0.000 0.482 227 V N -0.577 119.318 119.914 -0.032 0.000 2.205 227 V HA 0.394 4.514 4.120 0.001 0.000 0.263 227 V C 0.526 176.608 176.094 -0.019 0.000 1.138 227 V CA 0.375 62.658 62.300 -0.029 0.000 1.059 227 V CB -0.565 31.238 31.823 -0.033 0.000 1.232 227 V HN 0.411 nan 8.190 nan 0.000 0.469 228 S N 1.416 117.105 115.700 -0.017 0.000 2.556 228 S HA 0.393 4.863 4.470 0.001 0.000 0.216 228 S C 1.115 175.708 174.600 -0.011 0.000 0.970 228 S CA 0.326 58.518 58.200 -0.013 0.000 0.912 228 S CB 0.545 63.738 63.200 -0.012 0.000 0.790 228 S HN 0.971 nan 8.310 nan 0.000 0.504 229 G N 1.740 110.533 108.800 -0.011 0.000 3.137 229 G HA2 0.450 4.410 3.960 0.001 0.000 0.163 229 G HA3 0.450 4.410 3.960 0.001 0.000 0.163 229 G C 0.290 175.187 174.900 -0.006 0.000 1.602 229 G CA -0.630 44.466 45.100 -0.008 0.000 1.067 229 G HN 0.640 nan 8.290 nan 0.000 0.568 230 I N -0.181 120.389 120.570 -0.001 0.000 2.850 230 I HA -0.212 3.959 4.170 0.001 0.000 0.126 230 I C 0.648 176.764 176.117 -0.001 0.000 0.898 230 I CA 0.450 61.752 61.300 0.003 0.000 2.782 230 I CB -1.525 36.478 38.000 0.006 0.000 0.675 230 I HN 0.731 nan 8.210 nan 0.000 0.351 235 A N 1.956 124.778 122.820 0.003 0.000 2.409 235 A HA 0.813 5.133 4.320 0.001 0.000 0.267 235 A C 0.357 177.955 177.584 0.025 0.000 1.127 235 A CA 0.324 52.369 52.037 0.013 0.000 0.795 235 A CB 0.373 19.386 19.000 0.022 0.000 1.061 235 A HN 0.861 nan 8.150 nan 0.000 0.502 236 A N 4.662 127.496 122.820 0.023 0.000 2.386 236 A HA 0.599 4.919 4.320 0.001 0.000 0.248 236 A C -2.220 175.465 177.584 0.168 0.000 1.082 236 A CA -1.343 50.728 52.037 0.057 0.000 0.789 236 A CB -0.310 18.633 19.000 -0.094 0.000 1.025 236 A HN 0.668 nan 8.150 nan 0.000 0.490 237 P HA 0.091 nan 4.420 nan 0.000 0.271 237 P C 0.051 177.456 177.300 0.175 0.000 1.216 237 P CA -0.172 63.027 63.100 0.164 0.000 0.771 237 P CB 0.823 32.611 31.700 0.148 0.000 0.864 238 K N 3.449 123.919 120.400 0.117 0.000 2.026 238 K HA -0.234 4.086 4.320 0.001 0.000 0.208 238 K C 1.765 178.411 176.600 0.076 0.000 1.048 238 K CA 1.871 58.209 56.287 0.085 0.000 0.929 238 K CB -0.705 31.832 32.500 0.061 0.000 0.713 238 K HN 0.447 nan 8.250 nan 0.000 0.439 239 E N 1.581 121.847 120.200 0.110 0.000 2.070 239 E HA -0.289 4.061 4.350 0.001 0.000 0.197 239 E C 2.229 178.960 176.600 0.219 0.000 1.004 239 E CA 1.611 58.129 56.400 0.196 0.000 0.805 239 E CB -0.245 29.563 29.700 0.180 0.000 0.744 239 E HN 0.555 nan 8.360 nan 0.000 0.451 240 E N 0.191 120.446 120.200 0.093 0.000 2.106 240 E HA -0.185 4.166 4.350 0.001 0.000 0.192 240 E C 2.123 178.534 176.600 -0.316 0.000 0.984 240 E CA 1.073 57.451 56.400 -0.037 0.000 0.806 240 E CB -0.157 29.586 29.700 0.071 0.000 0.750 240 E HN 0.469 nan 8.360 nan 0.000 0.458 241 C N 0.564 119.614 119.300 -0.417 0.000 2.413 241 C HA -0.124 4.336 4.460 0.001 0.000 0.276 241 C C 2.897 177.642 174.990 -0.409 0.000 1.236 241 C CA 1.500 60.050 59.018 -0.780 0.000 1.735 241 C CB -1.152 26.401 27.740 -0.312 0.000 2.031 241 C HN 0.578 nan 8.230 nan 0.000 0.474 242 A N -0.036 122.678 122.820 -0.177 0.000 1.917 242 A HA -0.147 4.174 4.320 0.001 0.000 0.219 242 A C 2.090 179.554 177.584 -0.200 0.000 1.182 242 A CA 2.062 54.048 52.037 -0.084 0.000 0.633 242 A CB -0.843 18.231 19.000 0.123 0.000 0.819 242 A HN 0.647 nan 8.150 nan 0.000 0.448 243 L N -0.180 120.829 121.223 -0.357 0.000 1.988 243 L HA -0.113 4.227 4.340 0.001 0.000 0.207 243 L C 2.247 178.876 176.870 -0.403 0.000 1.071 243 L CA 2.309 56.848 54.840 -0.501 0.000 0.744 243 L CB -0.841 40.875 42.059 -0.572 0.000 0.893 243 L HN 0.370 nan 8.230 nan 0.000 0.433 244 E N -0.080 119.891 120.200 -0.383 0.000 2.130 244 E HA -0.262 4.088 4.350 0.001 0.000 0.196 244 E C 2.313 178.735 176.600 -0.296 0.000 0.998 244 E CA 1.807 58.007 56.400 -0.334 0.000 0.806 244 E CB -0.409 29.092 29.700 -0.333 0.000 0.738 244 E HN 0.592 nan 8.360 nan 0.000 0.459 245 I N 0.636 121.042 120.570 -0.273 0.000 2.142 245 I HA -0.289 3.882 4.170 0.001 0.000 0.240 245 I C 2.425 178.420 176.117 -0.202 0.000 1.078 245 I CA 1.011 62.192 61.300 -0.198 0.000 1.343 245 I CB -0.260 37.652 38.000 -0.147 0.000 1.046 245 I HN 0.035 nan 8.210 nan 0.000 0.405 246 I N 0.465 120.903 120.570 -0.220 0.000 2.163 246 I HA -0.338 3.832 4.170 0.001 0.000 0.243 246 I C 2.514 178.429 176.117 -0.337 0.000 1.085 246 I CA 1.498 62.670 61.300 -0.213 0.000 1.347 246 I CB -0.527 37.368 38.000 -0.175 0.000 1.044 246 I HN 0.166 nan 8.210 nan 0.000 0.408 247 K N 0.804 120.858 120.400 -0.576 0.000 2.001 247 K HA -0.196 4.124 4.320 0.001 0.000 0.214 247 K C 2.206 178.585 176.600 -0.368 0.000 1.050 247 K CA 1.854 57.652 56.287 -0.815 0.000 0.934 247 K CB -0.814 31.197 32.500 -0.815 0.000 0.718 247 K HN 0.496 nan 8.250 nan 0.000 0.443 248 G N 0.594 109.239 108.800 -0.260 0.000 2.462 248 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 248 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 248 G C 1.510 176.341 174.900 -0.116 0.000 1.121 248 G CA 1.100 46.103 45.100 -0.161 0.000 0.758 248 G HN 0.442 nan 8.290 nan 0.000 0.559 249 G N 1.003 109.729 108.800 -0.122 0.000 2.404 249 G HA2 0.110 4.070 3.960 0.001 0.000 0.214 249 G HA3 0.110 4.070 3.960 0.001 0.000 0.214 249 G C 2.068 176.950 174.900 -0.031 0.000 1.189 249 G CA 1.422 46.479 45.100 -0.071 0.000 0.789 249 G HN 0.577 nan 8.290 nan 0.000 0.533 250 A N 0.890 123.696 122.820 -0.023 0.000 1.865 250 A HA 0.047 4.368 4.320 0.001 0.000 0.217 250 A C 2.297 179.916 177.584 0.058 0.000 1.191 250 A CA 1.278 53.350 52.037 0.057 0.000 0.623 250 A CB -0.559 18.546 19.000 0.176 0.000 0.826 250 A HN 0.332 nan 8.150 nan 0.000 0.444 251 L N -1.558 119.689 121.223 0.040 0.000 2.633 251 L HA -0.057 4.283 4.340 0.001 0.000 0.235 251 L C 0.729 177.610 176.870 0.019 0.000 1.163 251 L CA 0.671 55.536 54.840 0.041 0.000 0.859 251 L CB -0.518 41.558 42.059 0.029 0.000 0.973 251 L HN 0.453 nan 8.230 nan 0.000 0.451 252 R N -0.317 120.188 120.500 0.009 0.000 3.758 252 R HA -0.196 4.144 4.340 0.001 0.000 0.299 252 R C 0.086 176.387 176.300 0.002 0.000 1.182 252 R CA 0.391 56.497 56.100 0.010 0.000 0.809 252 R CB -1.890 28.425 30.300 0.024 0.000 1.249 252 R HN 0.539 nan 8.270 nan 0.000 0.497 253 Q N 0.535 120.323 119.800 -0.020 0.000 2.421 253 Q HA -0.000 4.340 4.340 0.001 0.000 0.255 253 Q C 1.150 177.129 176.000 -0.034 0.000 1.013 253 Q CA 0.075 55.859 55.803 -0.031 0.000 0.895 253 Q CB 0.550 29.251 28.738 -0.062 0.000 1.271 253 Q HN 0.242 nan 8.270 nan 0.000 0.460 254 E N 1.284 121.471 120.200 -0.022 0.000 2.072 254 E HA -0.082 4.269 4.350 0.001 0.000 0.190 254 E C -0.229 176.331 176.600 -0.067 0.000 0.982 254 E CA 1.038 57.431 56.400 -0.010 0.000 0.803 254 E CB 0.296 30.020 29.700 0.040 0.000 0.755 254 E HN 0.550 nan 8.360 nan 0.000 0.453 255 E N 0.359 120.472 120.200 -0.145 0.000 2.367 255 E HA 0.491 4.841 4.350 0.001 0.000 0.273 255 E C -1.302 175.016 176.600 -0.471 0.000 0.903 255 E CA -0.561 55.658 56.400 -0.302 0.000 0.764 255 E CB 3.210 32.697 29.700 -0.355 0.000 1.252 255 E HN -0.188 nan 8.360 nan 0.000 0.446 256 V N 2.413 122.031 119.914 -0.494 0.000 2.588 256 V HA 0.385 4.505 4.120 0.001 0.000 0.304 256 V C -1.307 174.529 176.094 -0.430 0.000 1.042 256 V CA -0.762 61.286 62.300 -0.421 0.000 0.877 256 V CB 0.856 32.558 31.823 -0.203 0.000 0.996 256 V HN 0.567 nan 8.190 nan 0.000 0.425 257 Y N 3.257 123.595 120.300 0.065 0.000 2.534 257 Y HA 0.737 5.287 4.550 0.001 0.000 0.329 257 Y C -0.583 175.426 175.900 0.182 0.000 1.154 257 Y CA -1.035 57.122 58.100 0.095 0.000 1.192 257 Y CB 1.664 40.164 38.460 0.067 0.000 1.275 257 Y HN 0.628 nan 8.280 nan 0.000 0.491 258 Y N 1.175 121.582 120.300 0.179 0.000 2.252 258 Y HA 0.303 4.853 4.550 0.001 0.000 0.318 258 Y C -2.204 173.754 175.900 0.095 0.000 1.220 258 Y CA -0.880 57.282 58.100 0.104 0.000 1.207 258 Y CB 1.040 39.532 38.460 0.054 0.000 1.244 258 Y HN 0.748 nan 8.280 nan 0.000 0.404 259 D N 2.324 122.513 120.400 -0.352 0.000 2.964 259 D HA 0.274 4.914 4.640 0.001 0.000 0.234 259 D C 0.559 176.665 176.300 -0.324 0.000 1.223 259 D CA 0.173 53.996 54.000 -0.296 0.000 0.889 259 D CB 2.047 42.807 40.800 -0.068 0.000 1.609 259 D HN 0.397 nan 8.370 nan 0.000 0.523 260 S N 1.692 117.219 115.700 -0.290 0.000 2.420 260 S HA -0.146 4.325 4.470 0.001 0.000 0.237 260 S C 1.112 175.676 174.600 -0.060 0.000 1.023 260 S CA 0.665 58.763 58.200 -0.170 0.000 0.991 260 S CB -0.233 62.911 63.200 -0.094 0.000 0.792 260 S HN 0.339 nan 8.310 nan 0.000 0.488 261 S N 1.343 117.029 115.700 -0.024 0.000 2.404 261 S HA 0.430 4.900 4.470 0.001 0.000 0.309 261 S C 0.813 175.483 174.600 0.116 0.000 1.076 261 S CA -0.894 57.349 58.200 0.071 0.000 1.095 261 S CB 0.021 63.262 63.200 0.068 0.000 0.972 261 S HN 0.438 nan 8.310 nan 0.000 0.484 262 L N 3.591 124.893 121.223 0.132 0.000 2.353 262 L HA -0.068 4.272 4.340 0.001 0.000 0.220 262 L C 1.592 178.513 176.870 0.084 0.000 1.133 262 L CA 0.865 55.750 54.840 0.074 0.000 0.798 262 L CB -0.575 41.500 42.059 0.027 0.000 0.922 262 L HN 0.665 nan 8.230 nan 0.000 0.445 263 W N 1.131 122.415 121.300 -0.026 0.000 2.333 263 W HA -0.224 4.436 4.660 0.000 0.000 0.316 263 W C 2.932 179.431 176.519 -0.032 0.000 1.215 263 W CA 2.195 59.525 57.345 -0.024 0.000 1.278 263 W CB -1.128 28.321 29.460 -0.018 0.000 1.154 263 W HN 0.290 nan 8.180 nan 0.000 0.486 264 T N -1.646 113.035 114.554 0.212 0.000 2.536 264 T HA -0.223 4.128 4.350 0.001 0.000 0.236 264 T C 1.919 176.628 174.700 0.016 0.000 1.227 264 T CA 2.949 65.106 62.100 0.096 0.000 1.505 264 T CB -1.497 67.415 68.868 0.074 0.000 0.969 264 T HN 0.310 nan 8.240 nan 0.000 0.390 265 T N 2.762 117.314 114.554 -0.002 0.000 1.711 265 T HA -0.425 3.925 4.350 0.001 0.000 0.114 265 T C 1.725 176.328 174.700 -0.161 0.000 1.880 265 T CA 2.854 64.922 62.100 -0.053 0.000 0.833 265 T CB -1.788 67.089 68.868 0.014 0.000 0.785 265 T HN 0.550 nan 8.240 nan 0.000 0.398 266 L N 1.163 122.325 121.223 -0.102 0.000 2.186 266 L HA -0.232 4.108 4.340 0.001 0.000 0.221 266 L C 2.989 179.769 176.870 -0.150 0.000 1.087 266 L CA 2.167 56.937 54.840 -0.115 0.000 0.794 266 L CB -0.958 41.057 42.059 -0.074 0.000 0.893 266 L HN 0.428 nan 8.230 nan 0.000 0.442 267 L N -0.681 120.473 121.223 -0.114 0.000 2.017 267 L HA -0.196 4.145 4.340 0.001 0.000 0.208 267 L C 1.863 178.640 176.870 -0.156 0.000 1.073 267 L CA 1.168 55.952 54.840 -0.092 0.000 0.745 267 L CB -0.421 41.621 42.059 -0.027 0.000 0.894 267 L HN 0.184 nan 8.230 nan 0.000 0.432 268 I N 0.672 121.094 120.570 -0.246 0.000 3.346 268 I HA -0.140 4.030 4.170 0.001 0.000 0.332 268 I C 0.333 176.197 176.117 -0.421 0.000 1.093 268 I CA 0.591 61.706 61.300 -0.308 0.000 1.218 268 I CB -0.964 36.831 38.000 -0.341 0.000 0.987 268 I HN 0.196 nan 8.210 nan 0.000 0.602 269 R N 1.614 121.954 120.500 -0.266 0.000 2.494 269 R HA 0.285 4.625 4.340 0.001 0.000 0.305 269 R C -0.113 176.165 176.300 -0.036 0.000 0.959 269 R CA -0.712 55.310 56.100 -0.131 0.000 0.864 269 R CB 1.462 31.704 30.300 -0.096 0.000 1.159 269 R HN 0.005 nan 8.270 nan 0.000 0.446 270 N N 4.146 122.855 118.700 0.015 0.000 2.801 270 N HA 0.162 4.903 4.740 0.001 0.000 0.235 270 N C -1.980 173.553 175.510 0.039 0.000 1.069 270 N CA -2.025 51.036 53.050 0.020 0.000 0.946 270 N CB 1.276 39.773 38.487 0.017 0.000 1.212 270 N HN 0.290 nan 8.380 nan 0.000 0.509 271 P HA -0.061 nan 4.420 nan 0.000 0.216 271 P C 1.051 178.380 177.300 0.048 0.000 1.150 271 P CA 1.103 64.229 63.100 0.044 0.000 0.837 271 P CB 0.418 32.135 31.700 0.028 0.000 0.786 272 S N -0.502 115.219 115.700 0.035 0.000 2.383 272 S HA -0.129 4.341 4.470 0.001 0.000 0.227 272 S C 2.024 176.648 174.600 0.041 0.000 1.026 272 S CA 0.944 59.165 58.200 0.036 0.000 0.981 272 S CB -0.598 62.618 63.200 0.027 0.000 0.818 272 S HN 0.168 nan 8.310 nan 0.000 0.472 273 R N 1.724 122.243 120.500 0.032 0.000 2.070 273 R HA -0.031 4.309 4.340 0.001 0.000 0.233 273 R C 2.211 178.523 176.300 0.018 0.000 1.137 273 R CA 1.540 57.651 56.100 0.017 0.000 0.945 273 R CB -0.231 30.070 30.300 0.002 0.000 0.845 273 R HN 0.198 nan 8.270 nan 0.000 0.430 274 K N 0.149 120.585 120.400 0.060 0.000 2.218 274 K HA -0.130 4.191 4.320 0.001 0.000 0.205 274 K C 1.880 178.602 176.600 0.202 0.000 1.046 274 K CA 1.606 57.978 56.287 0.141 0.000 0.933 274 K CB -0.062 32.561 32.500 0.204 0.000 0.728 274 K HN 0.246 nan 8.250 nan 0.000 0.454 275 I N 0.074 120.722 120.570 0.131 0.000 2.130 275 I HA -0.295 3.875 4.170 0.001 0.000 0.232 275 I C 2.130 178.312 176.117 0.108 0.000 1.064 275 I CA 0.971 62.344 61.300 0.121 0.000 1.338 275 I CB -0.360 37.682 38.000 0.072 0.000 1.084 275 I HN 0.114 nan 8.210 nan 0.000 0.404 276 L N 0.681 121.958 121.223 0.090 0.000 2.010 276 L HA -0.346 3.994 4.340 0.001 0.000 0.219 276 L C 2.627 179.621 176.870 0.207 0.000 1.077 276 L CA 1.827 56.761 54.840 0.156 0.000 0.773 276 L CB -0.486 41.664 42.059 0.152 0.000 0.892 276 L HN 0.301 nan 8.230 nan 0.000 0.436 277 E N -0.728 119.491 120.200 0.031 0.000 2.026 277 E HA -0.265 4.086 4.350 0.001 0.000 0.206 277 E C 1.518 178.067 176.600 -0.085 0.000 1.028 277 E CA 1.851 58.164 56.400 -0.144 0.000 0.845 277 E CB -0.225 29.191 29.700 -0.473 0.000 0.772 277 E HN 0.354 nan 8.360 nan 0.000 0.462 278 F N 0.589 120.596 119.950 0.094 0.000 2.716 278 F HA 0.073 4.600 4.527 -0.000 0.000 0.301 278 F C 1.349 177.172 175.800 0.039 0.000 1.210 278 F CA 0.334 58.372 58.000 0.065 0.000 1.422 278 F CB -0.052 38.971 39.000 0.039 0.000 1.073 278 F HN 0.033 nan 8.300 nan 0.000 0.525 279 L N -1.905 119.413 121.223 0.159 0.000 2.286 279 L HA -0.055 4.286 4.340 0.001 0.000 0.203 279 L C 1.436 178.202 176.870 -0.172 0.000 1.068 279 L CA 0.869 55.674 54.840 -0.059 0.000 0.811 279 L CB -0.578 41.347 42.059 -0.223 0.000 0.989 279 L HN 0.153 nan 8.230 nan 0.000 0.467 280 Y N 0.647 120.966 120.300 0.031 0.000 2.490 280 Y HA 0.062 4.612 4.550 0.001 0.000 0.281 280 Y C 1.941 177.865 175.900 0.039 0.000 1.174 280 Y CA -0.477 57.637 58.100 0.023 0.000 1.295 280 Y CB -0.314 38.146 38.460 0.000 0.000 1.062 280 Y HN 0.128 nan 8.280 nan 0.000 0.522 281 S N 0.000 115.825 115.700 0.208 0.000 2.498 281 S HA 0.000 4.470 4.470 0.001 0.000 0.327 281 S CA 0.000 58.313 58.200 0.189 0.000 1.107 281 S CB 0.000 63.386 63.200 0.310 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517