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 2e7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIIGFSKAL FSTWIYYSPE RILFDAGEGV STTLGSKVYA FKYVFLTHGH DATA SEQUENCE VDHIAGLWGV VNIRNNGMGD REKPLDVFYP EGNRAVEEYT EFIKRANPDL DATA SEQUENCE RFSFNVHPLK EGERVFLRNA GGFKRYVQPF RTKHVSSEVS FGYHIFEVRR DATA SEQUENCE KLKKEFQGLD SKEISRLVKE KGRDFVTEEY HKKVLTISGD SLALDPEEIR DATA SEQUENCE GTELLIHECT FLXXXXXXXX NHAAIDEVME SVKAAGVKKV ILYHISTRYI DATA SEQUENCE RQLKSVIKKY REEMPDVEIL YMDPRKVFEM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 N N 1.466 120.149 118.700 -0.028 0.000 2.188 2 N HA 0.222 4.962 4.740 0.001 0.000 0.184 2 N C -0.048 175.450 175.510 -0.019 0.000 1.018 2 N CA 1.238 54.245 53.050 -0.072 0.000 0.858 2 N CB 0.357 38.834 38.487 -0.016 0.000 0.989 2 N HN 0.540 nan 8.380 nan 0.000 0.426 3 I N 0.539 121.157 120.570 0.079 0.000 2.533 3 I HA 0.357 4.527 4.170 0.001 0.000 0.290 3 I C -1.113 175.124 176.117 0.200 0.000 1.056 3 I CA -0.500 60.911 61.300 0.185 0.000 1.057 3 I CB 2.428 40.601 38.000 0.287 0.000 1.240 3 I HN -0.200 nan 8.210 nan 0.000 0.423 4 I N 4.713 125.468 120.570 0.308 0.000 2.499 4 I HA 0.765 4.935 4.170 0.001 0.000 0.288 4 I C 0.050 176.380 176.117 0.355 0.000 1.048 4 I CA -0.338 61.166 61.300 0.340 0.000 1.062 4 I CB 2.163 40.429 38.000 0.444 0.000 1.238 4 I HN 0.711 nan 8.210 nan 0.000 0.426 5 G N 4.584 113.432 108.800 0.080 0.000 2.600 5 G HA2 0.698 4.658 3.960 0.001 0.000 0.293 5 G HA3 0.698 4.658 3.960 0.001 0.000 0.293 5 G C -2.311 172.191 174.900 -0.664 0.000 1.408 5 G CA -0.475 44.337 45.100 -0.480 0.000 0.782 5 G HN 0.367 nan 8.290 nan 0.000 0.482 6 F N 0.226 119.457 119.950 -1.197 0.000 2.596 6 F HA 0.779 5.306 4.527 0.001 0.000 0.311 6 F C -0.685 174.843 175.800 -0.454 0.000 1.116 6 F CA -0.722 56.856 58.000 -0.703 0.000 0.957 6 F CB 2.492 41.111 39.000 -0.636 0.000 1.250 6 F HN 0.687 nan 8.300 nan 0.000 0.444 7 S N 5.609 120.483 115.700 -1.377 0.000 2.626 7 S HA 0.463 4.933 4.470 0.001 0.000 0.275 7 S C -1.906 172.197 174.600 -0.828 0.000 1.175 7 S CA -0.668 57.064 58.200 -0.779 0.000 0.982 7 S CB 0.930 63.992 63.200 -0.230 0.000 1.093 7 S HN 0.852 nan 8.310 nan 0.000 0.472 8 K N 3.732 123.827 120.400 -0.508 0.000 2.578 8 K HA 0.689 5.009 4.320 0.001 0.000 0.250 8 K C -0.195 176.274 176.600 -0.219 0.000 0.955 8 K CA -0.629 55.499 56.287 -0.265 0.000 0.825 8 K CB 1.428 33.925 32.500 -0.007 0.000 1.151 8 K HN 0.774 nan 8.250 nan 0.000 0.432 9 A N 4.234 126.787 122.820 -0.445 0.000 2.565 9 A HA 0.131 4.451 4.320 0.001 0.000 0.237 9 A C 1.111 178.583 177.584 -0.187 0.000 1.053 9 A CA 0.575 52.139 52.037 -0.787 0.000 0.755 9 A CB -0.408 18.178 19.000 -0.690 0.000 0.980 9 A HN 1.110 nan 8.150 nan 0.000 0.506 10 L N -0.515 120.628 121.223 -0.133 0.000 4.808 10 L HA -0.334 4.006 4.340 0.001 0.000 0.396 10 L C 1.235 177.989 176.870 -0.193 0.000 0.811 10 L CA 1.634 56.435 54.840 -0.064 0.000 2.140 10 L CB -1.848 40.110 42.059 -0.169 0.000 1.363 10 L HN 0.770 nan 8.230 nan 0.000 0.611 11 F N -0.496 119.451 119.950 -0.004 0.000 2.390 11 F HA 0.315 4.842 4.527 0.000 0.000 0.281 11 F C 1.333 177.186 175.800 0.087 0.000 1.016 11 F CA 1.154 59.184 58.000 0.050 0.000 1.286 11 F CB 0.444 39.489 39.000 0.076 0.000 1.134 11 F HN 0.069 nan 8.300 nan 0.000 0.597 12 S N -1.058 114.832 115.700 0.318 0.000 2.542 12 S HA 0.571 5.041 4.470 0.001 0.000 0.276 12 S C -1.173 173.545 174.600 0.197 0.000 1.148 12 S CA -0.407 57.965 58.200 0.288 0.000 0.886 12 S CB 1.324 64.799 63.200 0.457 0.000 1.109 12 S HN 0.002 nan 8.310 nan 0.000 0.458 13 T N 5.681 120.292 114.554 0.094 0.000 3.071 13 T HA 0.737 5.087 4.350 0.001 0.000 0.311 13 T C -1.648 173.222 174.700 0.283 0.000 1.042 13 T CA -0.627 61.509 62.100 0.061 0.000 1.028 13 T CB 0.842 69.694 68.868 -0.027 0.000 1.068 13 T HN 0.702 nan 8.240 nan 0.000 0.451 14 W N 2.986 124.421 121.300 0.225 0.000 3.479 14 W HA 0.739 5.399 4.660 0.000 0.000 0.304 14 W C -2.567 174.103 176.519 0.253 0.000 1.243 14 W CA -1.339 56.148 57.345 0.238 0.000 1.202 14 W CB 0.420 30.011 29.460 0.219 0.000 1.346 14 W HN 0.483 nan 8.180 nan 0.000 0.539 15 I N 3.577 124.466 120.570 0.531 0.000 2.500 15 I HA 0.159 4.329 4.170 0.001 0.000 0.286 15 I C -1.451 175.017 176.117 0.585 0.000 1.063 15 I CA -0.858 60.688 61.300 0.410 0.000 1.062 15 I CB 2.134 40.255 38.000 0.202 0.000 1.223 15 I HN 0.339 nan 8.210 nan 0.000 0.435 16 Y N 7.569 128.157 120.300 0.481 0.000 2.367 16 Y HA 0.305 4.856 4.550 0.001 0.000 0.342 16 Y C -1.124 175.000 175.900 0.374 0.000 0.979 16 Y CA -0.988 57.341 58.100 0.381 0.000 1.161 16 Y CB 0.625 39.358 38.460 0.456 0.000 1.155 16 Y HN 0.445 nan 8.280 nan 0.000 0.503 17 Y N 5.485 125.657 120.300 -0.214 0.000 2.700 17 Y HA 0.246 4.796 4.550 0.001 0.000 0.333 17 Y C 1.322 176.890 175.900 -0.553 0.000 1.036 17 Y CA -0.219 57.752 58.100 -0.215 0.000 1.287 17 Y CB 0.790 39.288 38.460 0.062 0.000 1.132 17 Y HN 0.772 nan 8.280 nan 0.000 0.510 18 S N 5.269 120.422 115.700 -0.911 0.000 2.365 18 S HA -0.129 4.342 4.470 0.001 0.000 0.225 18 S C -0.595 173.700 174.600 -0.508 0.000 1.039 18 S CA 1.988 59.729 58.200 -0.764 0.000 1.033 18 S CB -0.606 62.386 63.200 -0.346 0.000 0.887 18 S HN 0.679 nan 8.310 nan 0.000 0.447 19 P HA -0.094 nan 4.420 nan 0.000 0.217 19 P C 0.790 177.924 177.300 -0.277 0.000 1.151 19 P CA 1.242 64.052 63.100 -0.485 0.000 0.849 19 P CB -0.003 31.300 31.700 -0.663 0.000 0.787 20 E N -1.925 118.106 120.200 -0.282 0.000 2.548 20 E HA 0.131 4.482 4.350 0.001 0.000 0.206 20 E C -0.004 176.708 176.600 0.186 0.000 1.005 20 E CA -0.106 56.318 56.400 0.040 0.000 0.951 20 E CB 0.202 29.991 29.700 0.149 0.000 1.035 20 E HN 0.018 nan 8.360 nan 0.000 0.470 21 R N 0.166 120.734 120.500 0.112 0.000 3.422 21 R HA -0.177 4.164 4.340 0.001 0.000 0.267 21 R C -0.192 176.369 176.300 0.435 0.000 1.074 21 R CA 0.535 56.852 56.100 0.361 0.000 0.718 21 R CB -3.086 27.430 30.300 0.359 0.000 1.157 21 R HN 0.272 nan 8.270 nan 0.000 0.440 22 I N 0.758 121.481 120.570 0.254 0.000 2.433 22 I HA 0.312 4.482 4.170 0.001 0.000 0.292 22 I C 0.158 176.275 176.117 -0.000 0.000 1.001 22 I CA -1.286 60.087 61.300 0.121 0.000 1.119 22 I CB 1.778 39.694 38.000 -0.140 0.000 1.289 22 I HN -0.068 nan 8.210 nan 0.000 0.438 23 L N 7.171 128.297 121.223 -0.162 0.000 2.287 23 L HA 0.511 4.851 4.340 0.001 0.000 0.287 23 L C -1.319 175.485 176.870 -0.110 0.000 1.022 23 L CA 0.157 54.909 54.840 -0.146 0.000 0.814 23 L CB 0.642 42.382 42.059 -0.532 0.000 1.217 23 L HN 0.261 nan 8.230 nan 0.000 0.420 24 F N 4.540 124.618 119.950 0.214 0.000 2.391 24 F HA 0.434 4.961 4.527 0.001 0.000 0.359 24 F C 0.246 176.211 175.800 0.274 0.000 1.122 24 F CA -0.259 57.866 58.000 0.207 0.000 1.120 24 F CB 0.594 39.668 39.000 0.124 0.000 1.142 24 F HN 0.572 nan 8.300 nan 0.000 0.483 25 D N 1.712 122.380 120.400 0.446 0.000 10.890 25 D HA -0.112 4.528 4.640 0.001 0.000 0.359 25 D C -0.544 175.968 176.300 0.352 0.000 3.118 25 D CA 0.856 55.105 54.000 0.415 0.000 2.613 25 D CB -0.160 40.945 40.800 0.508 0.000 1.178 25 D HN 0.692 nan 8.370 nan 0.000 0.941 26 A N 0.795 123.795 122.820 0.300 0.000 3.415 26 A HA 0.638 4.958 4.320 0.001 0.000 0.244 26 A C 0.606 178.319 177.584 0.215 0.000 0.988 26 A CA 0.368 52.545 52.037 0.234 0.000 0.991 26 A CB 0.261 19.354 19.000 0.154 0.000 1.240 26 A HN 0.720 nan 8.150 nan 0.000 0.541 27 G N 0.558 109.541 108.800 0.304 0.000 2.664 27 G HA2 0.403 4.363 3.960 0.001 0.000 0.242 27 G HA3 0.403 4.363 3.960 0.001 0.000 0.242 27 G C 0.223 175.270 174.900 0.245 0.000 1.225 27 G CA 0.003 45.258 45.100 0.258 0.000 0.849 27 G HN 0.858 nan 8.290 nan 0.000 0.581 28 E N -0.675 119.633 120.200 0.180 0.000 2.481 28 E HA 0.334 4.684 4.350 0.001 0.000 0.263 28 E C 1.111 177.779 176.600 0.113 0.000 0.992 28 E CA 0.150 56.620 56.400 0.116 0.000 0.938 28 E CB 0.316 30.075 29.700 0.098 0.000 0.933 28 E HN 1.344 nan 8.360 nan 0.000 0.453 29 G N 1.690 110.488 108.800 -0.004 0.000 2.213 29 G HA2 -0.364 3.597 3.960 0.001 0.000 0.236 29 G HA3 -0.364 3.597 3.960 0.001 0.000 0.236 29 G C 0.709 175.482 174.900 -0.212 0.000 0.991 29 G CA 0.150 45.224 45.100 -0.043 0.000 0.629 29 G HN 0.766 nan 8.290 nan 0.000 0.517 30 V N 2.028 121.619 119.914 -0.538 0.000 2.332 30 V HA -0.130 3.990 4.120 0.001 0.000 0.248 30 V C 2.962 178.666 176.094 -0.650 0.000 1.055 30 V CA 3.801 65.373 62.300 -1.214 0.000 1.038 30 V CB -0.399 30.581 31.823 -1.405 0.000 0.651 30 V HN 1.262 nan 8.190 nan 0.000 0.450 31 S N -1.266 114.207 115.700 -0.379 0.000 2.368 31 S HA -0.203 4.267 4.470 0.001 0.000 0.224 31 S C 1.967 176.407 174.600 -0.267 0.000 1.029 31 S CA 1.888 59.904 58.200 -0.307 0.000 0.988 31 S CB -1.041 62.020 63.200 -0.231 0.000 0.838 31 S HN 0.633 nan 8.310 nan 0.000 0.462 32 T N 2.206 116.633 114.554 -0.212 0.000 2.746 32 T HA -0.080 4.270 4.350 0.001 0.000 0.267 32 T C 1.972 176.594 174.700 -0.129 0.000 1.039 32 T CA 2.022 64.029 62.100 -0.154 0.000 1.142 32 T CB -0.975 67.824 68.868 -0.115 0.000 0.866 32 T HN 0.588 nan 8.240 nan 0.000 0.444 33 T N 2.068 116.553 114.554 -0.116 0.000 2.777 33 T HA 0.107 4.457 4.350 0.001 0.000 0.266 33 T C 1.850 176.525 174.700 -0.040 0.000 1.040 33 T CA 0.834 62.927 62.100 -0.011 0.000 1.141 33 T CB -0.263 68.727 68.868 0.203 0.000 0.868 33 T HN 0.263 nan 8.240 nan 0.000 0.444 34 L N 0.227 121.353 121.223 -0.161 0.000 2.509 34 L HA 0.242 4.583 4.340 0.001 0.000 0.222 34 L C 1.940 178.659 176.870 -0.250 0.000 1.123 34 L CA 0.133 54.869 54.840 -0.174 0.000 0.856 34 L CB -1.066 40.831 42.059 -0.270 0.000 0.985 34 L HN 0.460 nan 8.230 nan 0.000 0.456 35 G N 1.201 109.839 108.800 -0.271 0.000 2.614 35 G HA2 -0.452 3.509 3.960 0.001 0.000 0.303 35 G HA3 -0.452 3.509 3.960 0.001 0.000 0.303 35 G C 1.014 175.617 174.900 -0.495 0.000 1.270 35 G CA 0.822 45.738 45.100 -0.307 0.000 0.988 35 G HN 0.417 nan 8.290 nan 0.000 0.551 36 S N 0.203 115.585 115.700 -0.531 0.000 2.465 36 S HA -0.118 4.352 4.470 0.001 0.000 0.241 36 S C 1.988 176.086 174.600 -0.837 0.000 1.000 36 S CA 2.072 59.718 58.200 -0.922 0.000 0.964 36 S CB -0.201 62.693 63.200 -0.509 0.000 0.763 36 S HN 0.892 nan 8.310 nan 0.000 0.512 37 K N 1.376 121.457 120.400 -0.531 0.000 2.211 37 K HA -0.093 4.227 4.320 0.001 0.000 0.204 37 K C 1.972 178.096 176.600 -0.794 0.000 1.047 37 K CA 1.437 57.452 56.287 -0.454 0.000 0.935 37 K CB -0.532 31.785 32.500 -0.304 0.000 0.728 37 K HN 0.520 nan 8.250 nan 0.000 0.452 38 V N -1.598 117.695 119.914 -1.035 0.000 2.867 38 V HA -0.213 3.908 4.120 0.001 0.000 0.260 38 V C 1.633 177.215 176.094 -0.853 0.000 1.099 38 V CA 1.184 62.560 62.300 -1.540 0.000 1.122 38 V CB -1.185 30.043 31.823 -0.992 0.000 0.708 38 V HN 0.301 nan 8.190 nan 0.000 0.490 39 Y N 1.103 121.122 120.300 -0.469 0.000 2.352 39 Y HA 0.065 4.615 4.550 0.001 0.000 0.292 39 Y C 2.756 178.561 175.900 -0.159 0.000 1.136 39 Y CA 0.601 58.557 58.100 -0.241 0.000 1.227 39 Y CB -0.233 38.134 38.460 -0.155 0.000 0.991 39 Y HN 0.395 nan 8.280 nan 0.000 0.545 40 A N 0.239 123.037 122.820 -0.036 0.000 2.167 40 A HA 0.020 4.341 4.320 0.001 0.000 0.214 40 A C 0.534 178.258 177.584 0.233 0.000 1.151 40 A CA -0.178 51.913 52.037 0.091 0.000 0.735 40 A CB -1.011 18.060 19.000 0.118 0.000 0.802 40 A HN 0.332 nan 8.150 nan 0.000 0.467 41 F N 0.322 120.290 119.950 0.031 0.000 2.607 41 F HA 0.027 4.554 4.527 0.001 0.000 0.374 41 F C 1.426 177.242 175.800 0.027 0.000 1.104 41 F CA -0.001 58.035 58.000 0.060 0.000 1.296 41 F CB 0.695 39.685 39.000 -0.017 0.000 1.085 41 F HN 0.143 nan 8.300 nan 0.000 0.584 42 K N 2.640 123.148 120.400 0.181 0.000 2.435 42 K HA 0.138 4.458 4.320 0.001 0.000 0.199 42 K C -1.075 175.252 176.600 -0.455 0.000 1.153 42 K CA 0.269 56.431 56.287 -0.209 0.000 0.974 42 K CB 0.780 33.032 32.500 -0.413 0.000 0.997 42 K HN 0.437 nan 8.250 nan 0.000 0.547 43 Y N -0.410 119.996 120.300 0.178 0.000 2.534 43 Y HA 0.419 4.970 4.550 0.001 0.000 0.345 43 Y C -0.647 175.238 175.900 -0.025 0.000 1.031 43 Y CA -1.305 56.867 58.100 0.119 0.000 1.022 43 Y CB 1.833 40.437 38.460 0.240 0.000 1.292 43 Y HN -0.417 nan 8.280 nan 0.000 0.459 44 V N 2.999 122.947 119.914 0.056 0.000 2.531 44 V HA 0.451 4.571 4.120 0.001 0.000 0.301 44 V C -1.256 174.773 176.094 -0.108 0.000 1.034 44 V CA -0.944 61.338 62.300 -0.030 0.000 0.865 44 V CB 1.364 33.179 31.823 -0.013 0.000 0.995 44 V HN 0.554 nan 8.190 nan 0.000 0.424 45 F N 4.856 124.787 119.950 -0.031 0.000 2.427 45 F HA 0.603 5.130 4.527 0.001 0.000 0.348 45 F C -0.010 175.888 175.800 0.164 0.000 1.125 45 F CA -0.518 57.461 58.000 -0.034 0.000 0.989 45 F CB 1.592 40.253 39.000 -0.566 0.000 1.165 45 F HN 0.201 nan 8.300 nan 0.000 0.442 46 L N 3.417 124.914 121.223 0.458 0.000 2.275 46 L HA 0.298 4.638 4.340 0.001 0.000 0.288 46 L C 1.320 178.562 176.870 0.619 0.000 1.046 46 L CA -0.393 54.731 54.840 0.475 0.000 0.805 46 L CB 1.783 44.062 42.059 0.365 0.000 1.193 46 L HN 0.776 nan 8.230 nan 0.000 0.426 47 T N -1.939 112.957 114.554 0.569 0.000 2.904 47 T HA -0.028 4.322 4.350 0.001 0.000 0.267 47 T C 0.600 175.496 174.700 0.328 0.000 1.059 47 T CA 0.911 63.284 62.100 0.456 0.000 1.137 47 T CB -0.135 68.940 68.868 0.345 0.000 0.879 47 T HN 0.774 nan 8.240 nan 0.000 0.467 48 H N -1.853 117.236 119.070 0.033 0.000 2.954 48 H HA 0.503 5.059 4.556 0.001 0.000 0.262 48 H C 0.476 175.826 175.328 0.036 0.000 1.515 48 H CA -0.477 55.539 56.048 -0.052 0.000 1.179 48 H CB 0.930 30.551 29.762 -0.235 0.000 1.888 48 H HN 0.108 nan 8.280 nan 0.000 0.645 49 G N -0.681 108.113 108.800 -0.010 0.000 3.453 49 G HA2 0.132 4.092 3.960 0.001 0.000 0.263 49 G HA3 0.132 4.092 3.960 0.001 0.000 0.263 49 G C -0.217 174.730 174.900 0.078 0.000 1.060 49 G CA -0.287 44.823 45.100 0.018 0.000 0.793 49 G HN 0.564 nan 8.290 nan 0.000 0.532 50 H N -0.330 118.675 119.070 -0.109 0.000 2.790 50 H HA 0.045 4.601 4.556 0.001 0.000 0.358 50 H C 1.442 176.762 175.328 -0.013 0.000 1.103 50 H CA -0.438 55.611 56.048 0.002 0.000 1.426 50 H CB 2.611 32.461 29.762 0.147 0.000 1.424 50 H HN -0.063 nan 8.280 nan 0.000 0.599 51 V N 2.625 122.584 119.914 0.074 0.000 2.370 51 V HA -0.298 3.823 4.120 0.001 0.000 0.252 51 V C 1.779 177.890 176.094 0.029 0.000 1.068 51 V CA 2.546 64.828 62.300 -0.031 0.000 1.061 51 V CB -0.410 31.368 31.823 -0.075 0.000 0.656 51 V HN 0.949 nan 8.190 nan 0.000 0.455 52 D N -2.254 118.212 120.400 0.110 0.000 2.378 52 D HA -0.170 4.470 4.640 0.001 0.000 0.227 52 D C 1.446 177.710 176.300 -0.061 0.000 1.012 52 D CA 1.163 55.208 54.000 0.075 0.000 0.905 52 D CB -0.537 40.322 40.800 0.099 0.000 0.895 52 D HN 0.721 nan 8.370 nan 0.000 0.532 53 H N -0.312 118.794 119.070 0.059 0.000 2.893 53 H HA 0.251 4.808 4.556 0.001 0.000 0.270 53 H C 1.656 177.027 175.328 0.072 0.000 1.095 53 H CA 0.245 56.328 56.048 0.058 0.000 1.186 53 H CB 1.400 31.058 29.762 -0.173 0.000 1.562 53 H HN 0.329 nan 8.280 nan 0.000 0.536 54 I N -3.748 116.883 120.570 0.101 0.000 4.730 54 I HA 0.394 4.564 4.170 0.001 0.000 0.332 54 I C 1.933 178.076 176.117 0.045 0.000 1.299 54 I CA 0.164 61.517 61.300 0.089 0.000 1.294 54 I CB 0.132 38.163 38.000 0.052 0.000 1.317 54 I HN -0.125 nan 8.210 nan 0.000 0.457 55 A N 1.999 124.779 122.820 -0.068 0.000 2.131 55 A HA 0.008 4.329 4.320 0.001 0.000 0.220 55 A C 2.124 179.818 177.584 0.184 0.000 1.158 55 A CA 1.827 53.834 52.037 -0.049 0.000 0.665 55 A CB -1.276 17.702 19.000 -0.038 0.000 0.795 55 A HN 0.619 nan 8.150 nan 0.000 0.460 56 G N -1.125 107.767 108.800 0.154 0.000 2.813 56 G HA2 0.138 4.098 3.960 0.001 0.000 0.209 56 G HA3 0.138 4.098 3.960 0.001 0.000 0.209 56 G C 1.220 176.199 174.900 0.132 0.000 1.150 56 G CA 0.644 45.810 45.100 0.111 0.000 0.785 56 G HN 0.416 nan 8.290 nan 0.000 0.535 57 L N -0.138 121.222 121.223 0.228 0.000 2.083 57 L HA 0.072 4.412 4.340 0.001 0.000 0.209 57 L C 2.312 179.233 176.870 0.086 0.000 1.083 57 L CA 1.284 56.202 54.840 0.130 0.000 0.752 57 L CB -0.449 41.694 42.059 0.141 0.000 0.899 57 L HN 0.395 nan 8.230 nan 0.000 0.433 58 W N 0.616 121.913 121.300 -0.005 0.000 2.335 58 W HA -0.096 4.565 4.660 0.000 0.000 0.311 58 W C 2.282 178.745 176.519 -0.093 0.000 1.213 58 W CA 1.883 59.168 57.345 -0.101 0.000 1.274 58 W CB -1.125 28.371 29.460 0.061 0.000 1.148 58 W HN 0.229 nan 8.180 nan 0.000 0.498 59 G N 0.243 109.048 108.800 0.009 0.000 2.418 59 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 59 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 59 G C 1.577 176.409 174.900 -0.114 0.000 1.158 59 G CA 1.710 46.716 45.100 -0.156 0.000 0.771 59 G HN 0.198 nan 8.290 nan 0.000 0.545 60 V N 0.453 120.325 119.914 -0.070 0.000 2.255 60 V HA -0.181 3.939 4.120 0.001 0.000 0.247 60 V C 3.026 179.080 176.094 -0.066 0.000 1.051 60 V CA 1.651 63.912 62.300 -0.065 0.000 1.018 60 V CB -0.430 31.410 31.823 0.027 0.000 0.641 60 V HN 0.252 nan 8.190 nan 0.000 0.445 61 V N 0.581 120.436 119.914 -0.100 0.000 2.427 61 V HA -0.242 3.879 4.120 0.001 0.000 0.248 61 V C 2.336 178.419 176.094 -0.018 0.000 1.051 61 V CA 2.201 64.435 62.300 -0.110 0.000 1.048 61 V CB -0.896 30.709 31.823 -0.363 0.000 0.666 61 V HN 0.679 nan 8.190 nan 0.000 0.456 62 N N 0.438 119.133 118.700 -0.008 0.000 2.084 62 N HA -0.176 4.565 4.740 0.001 0.000 0.190 62 N C 1.855 177.350 175.510 -0.024 0.000 1.030 62 N CA 1.581 54.624 53.050 -0.012 0.000 0.849 62 N CB 0.004 38.426 38.487 -0.110 0.000 1.012 62 N HN 0.300 nan 8.380 nan 0.000 0.423 63 I N 1.690 122.231 120.570 -0.047 0.000 2.252 63 I HA -0.163 4.007 4.170 0.001 0.000 0.245 63 I C 2.510 178.690 176.117 0.105 0.000 1.102 63 I CA 0.902 62.195 61.300 -0.012 0.000 1.385 63 I CB -1.090 36.856 38.000 -0.090 0.000 1.064 63 I HN 0.198 nan 8.210 nan 0.000 0.414 64 R N 0.620 121.171 120.500 0.086 0.000 2.083 64 R HA -0.232 4.108 4.340 0.001 0.000 0.237 64 R C 2.050 178.366 176.300 0.028 0.000 1.137 64 R CA 2.038 58.212 56.100 0.125 0.000 0.951 64 R CB -0.591 29.752 30.300 0.070 0.000 0.851 64 R HN 0.405 nan 8.270 nan 0.000 0.434 65 N N 0.483 119.200 118.700 0.028 0.000 2.223 65 N HA -0.134 4.606 4.740 0.001 0.000 0.185 65 N C 1.411 176.919 175.510 -0.004 0.000 1.016 65 N CA 1.186 54.247 53.050 0.018 0.000 0.863 65 N CB 0.046 38.560 38.487 0.045 0.000 0.983 65 N HN 0.157 nan 8.380 nan 0.000 0.429 66 N N -1.243 117.458 118.700 0.002 0.000 2.415 66 N HA 0.057 4.798 4.740 0.001 0.000 0.176 66 N C 1.211 176.707 175.510 -0.024 0.000 1.042 66 N CA 0.920 53.965 53.050 -0.008 0.000 0.902 66 N CB 0.192 38.678 38.487 -0.003 0.000 0.986 66 N HN 0.352 nan 8.380 nan 0.000 0.447 67 G N -0.491 108.293 108.800 -0.027 0.000 3.044 67 G HA2 0.112 4.072 3.960 0.001 0.000 0.223 67 G HA3 0.112 4.072 3.960 0.001 0.000 0.223 67 G C 1.317 175.951 174.900 -0.442 0.000 1.123 67 G CA -0.120 44.921 45.100 -0.098 0.000 0.765 67 G HN 0.115 nan 8.290 nan 0.000 0.546 68 M N 0.335 119.676 119.600 -0.431 0.000 2.492 68 M HA 0.262 4.743 4.480 0.001 0.000 0.255 68 M C 1.783 177.943 176.300 -0.232 0.000 1.139 68 M CA 0.645 55.670 55.300 -0.458 0.000 1.096 68 M CB 0.428 32.802 32.600 -0.377 0.000 1.360 68 M HN 0.295 nan 8.290 nan 0.000 0.480 69 G N 2.152 110.860 108.800 -0.153 0.000 2.596 69 G HA2 -0.360 3.600 3.960 0.001 0.000 0.295 69 G HA3 -0.360 3.600 3.960 0.001 0.000 0.295 69 G C 0.347 175.203 174.900 -0.073 0.000 1.240 69 G CA 0.432 45.475 45.100 -0.094 0.000 0.985 69 G HN 0.585 nan 8.290 nan 0.000 0.555 70 D N 1.133 121.497 120.400 -0.060 0.000 2.371 70 D HA -0.090 4.550 4.640 0.001 0.000 0.221 70 D C 1.842 178.112 176.300 -0.049 0.000 0.986 70 D CA 1.265 55.237 54.000 -0.047 0.000 0.899 70 D CB -0.203 40.573 40.800 -0.039 0.000 0.902 70 D HN 0.641 nan 8.370 nan 0.000 0.530 71 R N 0.930 121.390 120.500 -0.068 0.000 2.466 71 R HA 0.193 4.534 4.340 0.001 0.000 0.279 71 R C 0.449 176.706 176.300 -0.072 0.000 0.976 71 R CA -0.404 55.657 56.100 -0.065 0.000 1.081 71 R CB -0.703 29.554 30.300 -0.072 0.000 1.215 71 R HN 0.242 nan 8.270 nan 0.000 0.546 72 E N 2.319 122.475 120.200 -0.072 0.000 2.404 72 E HA 0.089 4.440 4.350 0.001 0.000 0.261 72 E C -0.878 175.711 176.600 -0.020 0.000 1.074 72 E CA 0.141 56.505 56.400 -0.059 0.000 0.917 72 E CB 0.703 30.379 29.700 -0.040 0.000 0.965 72 E HN 0.090 nan 8.360 nan 0.000 0.433 73 K N 3.571 123.971 120.400 -0.000 0.000 2.422 73 K HA 0.389 4.709 4.320 0.001 0.000 0.251 73 K C -2.582 174.043 176.600 0.042 0.000 0.933 73 K CA -2.073 54.225 56.287 0.019 0.000 0.798 73 K CB 1.930 34.439 32.500 0.015 0.000 1.238 73 K HN 0.372 nan 8.250 nan 0.000 0.428 74 P HA 0.003 nan 4.420 nan 0.000 0.268 74 P C -1.020 176.324 177.300 0.074 0.000 1.204 74 P CA -0.495 62.652 63.100 0.079 0.000 0.768 74 P CB 0.386 32.132 31.700 0.076 0.000 0.842 75 L N 4.210 125.499 121.223 0.109 0.000 2.281 75 L HA 0.259 4.600 4.340 0.001 0.000 0.285 75 L C -0.238 176.680 176.870 0.080 0.000 1.074 75 L CA 0.149 55.047 54.840 0.096 0.000 0.817 75 L CB 0.016 42.152 42.059 0.128 0.000 1.168 75 L HN 0.261 nan 8.230 nan 0.000 0.434 76 D N 4.636 125.055 120.400 0.032 0.000 2.277 76 D HA 0.261 4.902 4.640 0.001 0.000 0.249 76 D C -0.737 175.477 176.300 -0.144 0.000 1.134 76 D CA 0.089 54.073 54.000 -0.027 0.000 0.863 76 D CB 1.834 42.703 40.800 0.115 0.000 1.143 76 D HN 0.264 nan 8.370 nan 0.000 0.458 77 V N 4.062 123.819 119.914 -0.262 0.000 2.409 77 V HA 0.365 4.485 4.120 0.001 0.000 0.291 77 V C -0.384 175.542 176.094 -0.280 0.000 1.020 77 V CA -0.746 61.458 62.300 -0.160 0.000 0.848 77 V CB 0.845 32.701 31.823 0.055 0.000 0.990 77 V HN 0.309 nan 8.190 nan 0.000 0.430 78 F N 5.280 125.221 119.950 -0.016 0.000 2.480 78 F HA 0.793 5.320 4.527 0.001 0.000 0.329 78 F C -0.097 175.885 175.800 0.302 0.000 1.091 78 F CA -0.583 57.459 58.000 0.070 0.000 0.972 78 F CB 1.659 40.481 39.000 -0.297 0.000 1.150 78 F HN 0.615 nan 8.300 nan 0.000 0.467 79 Y N 0.313 120.839 120.300 0.377 0.000 2.670 79 Y HA 0.687 5.238 4.550 0.001 0.000 0.334 79 Y C -3.364 172.677 175.900 0.236 0.000 1.185 79 Y CA -3.646 54.639 58.100 0.308 0.000 1.053 79 Y CB 0.926 39.492 38.460 0.177 0.000 1.298 79 Y HN 0.220 nan 8.280 nan 0.000 0.459 80 P HA 0.062 nan 4.420 nan 0.000 0.270 80 P C -0.585 176.500 177.300 -0.359 0.000 1.242 80 P CA 0.185 62.887 63.100 -0.662 0.000 0.768 80 P CB 0.577 31.615 31.700 -1.103 0.000 0.820 81 E N 3.045 123.089 120.200 -0.259 0.000 2.568 81 E HA 0.073 4.424 4.350 0.001 0.000 0.262 81 E C 1.236 177.822 176.600 -0.023 0.000 0.961 81 E CA 1.191 57.514 56.400 -0.127 0.000 0.945 81 E CB -0.303 29.396 29.700 -0.002 0.000 0.924 81 E HN 0.763 nan 8.360 nan 0.000 0.467 82 G N 3.728 112.574 108.800 0.077 0.000 2.195 82 G HA2 -0.348 3.612 3.960 0.001 0.000 0.246 82 G HA3 -0.348 3.612 3.960 0.001 0.000 0.246 82 G C 0.220 175.184 174.900 0.107 0.000 0.984 82 G CA 0.248 45.398 45.100 0.084 0.000 0.633 82 G HN 0.669 nan 8.290 nan 0.000 0.525 83 N N 0.564 119.369 118.700 0.175 0.000 2.402 83 N HA 0.408 5.148 4.740 0.001 0.000 0.259 83 N C 1.753 177.343 175.510 0.133 0.000 1.167 83 N CA -0.243 52.898 53.050 0.152 0.000 0.949 83 N CB 0.134 38.738 38.487 0.194 0.000 1.212 83 N HN 0.384 nan 8.380 nan 0.000 0.493 84 R N 2.481 123.031 120.500 0.084 0.000 2.115 84 R HA -0.090 4.251 4.340 0.001 0.000 0.230 84 R C 1.801 178.121 176.300 0.032 0.000 1.111 84 R CA 1.203 57.336 56.100 0.055 0.000 0.976 84 R CB -0.153 30.176 30.300 0.047 0.000 0.870 84 R HN 0.583 nan 8.270 nan 0.000 0.445 85 A N 0.828 123.676 122.820 0.045 0.000 1.933 85 A HA -0.111 4.210 4.320 0.001 0.000 0.218 85 A C 2.335 179.939 177.584 0.033 0.000 1.175 85 A CA 1.284 53.348 52.037 0.045 0.000 0.628 85 A CB -0.446 18.598 19.000 0.073 0.000 0.814 85 A HN 0.099 nan 8.150 nan 0.000 0.444 86 V N 0.094 119.995 119.914 -0.023 0.000 2.307 86 V HA -0.259 3.862 4.120 0.001 0.000 0.245 86 V C 2.409 178.392 176.094 -0.186 0.000 1.045 86 V CA 2.275 64.505 62.300 -0.118 0.000 1.024 86 V CB -0.824 30.786 31.823 -0.355 0.000 0.651 86 V HN 0.652 nan 8.190 nan 0.000 0.449 87 E N -0.203 119.856 120.200 -0.234 0.000 2.077 87 E HA -0.249 4.102 4.350 0.001 0.000 0.193 87 E C 2.238 178.809 176.600 -0.049 0.000 0.989 87 E CA 1.456 57.758 56.400 -0.164 0.000 0.800 87 E CB -0.138 29.522 29.700 -0.067 0.000 0.746 87 E HN 0.669 nan 8.360 nan 0.000 0.452 88 E N -0.012 120.193 120.200 0.008 0.000 2.072 88 E HA -0.201 4.149 4.350 0.001 0.000 0.191 88 E C 1.917 178.586 176.600 0.115 0.000 0.985 88 E CA 0.908 57.337 56.400 0.048 0.000 0.801 88 E CB -0.147 29.582 29.700 0.049 0.000 0.750 88 E HN 0.253 nan 8.360 nan 0.000 0.452 89 Y N 1.828 122.122 120.300 -0.011 0.000 2.163 89 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 89 Y C 2.622 178.563 175.900 0.069 0.000 1.136 89 Y CA 2.021 60.142 58.100 0.034 0.000 1.147 89 Y CB -0.723 37.740 38.460 0.006 0.000 0.987 89 Y HN 0.070 nan 8.280 nan 0.000 0.509 90 T N -2.080 112.427 114.554 -0.078 0.000 2.788 90 T HA -0.189 4.161 4.350 0.001 0.000 0.268 90 T C 1.642 176.274 174.700 -0.114 0.000 1.044 90 T CA 1.648 63.695 62.100 -0.089 0.000 1.139 90 T CB -0.541 68.343 68.868 0.027 0.000 0.867 90 T HN 0.506 nan 8.240 nan 0.000 0.454 91 E N 0.580 120.720 120.200 -0.100 0.000 2.077 91 E HA -0.044 4.306 4.350 0.001 0.000 0.193 91 E C 1.793 178.304 176.600 -0.148 0.000 0.989 91 E CA 1.243 57.569 56.400 -0.123 0.000 0.800 91 E CB -0.370 29.288 29.700 -0.071 0.000 0.746 91 E HN 0.638 nan 8.360 nan 0.000 0.452 92 F N 1.658 121.481 119.950 -0.211 0.000 2.134 92 F HA -0.165 4.362 4.527 0.001 0.000 0.299 92 F C 1.931 177.496 175.800 -0.391 0.000 1.097 92 F CA 1.226 59.072 58.000 -0.257 0.000 1.264 92 F CB -0.188 38.674 39.000 -0.230 0.000 1.001 92 F HN -0.114 nan 8.300 nan 0.000 0.479 93 I N 0.674 120.731 120.570 -0.856 0.000 2.163 93 I HA -0.332 3.838 4.170 0.001 0.000 0.243 93 I C 2.377 178.124 176.117 -0.616 0.000 1.085 93 I CA 1.746 62.444 61.300 -1.004 0.000 1.347 93 I CB -0.544 37.090 38.000 -0.610 0.000 1.044 93 I HN 0.155 nan 8.210 nan 0.000 0.408 94 K N 0.128 120.307 120.400 -0.368 0.000 2.103 94 K HA -0.154 4.167 4.320 0.001 0.000 0.204 94 K C 2.294 178.696 176.600 -0.329 0.000 1.052 94 K CA 0.941 57.043 56.287 -0.307 0.000 0.945 94 K CB -0.169 32.123 32.500 -0.348 0.000 0.722 94 K HN 0.218 nan 8.250 nan 0.000 0.443 95 R N 0.843 121.131 120.500 -0.352 0.000 2.075 95 R HA -0.064 4.276 4.340 0.001 0.000 0.232 95 R C 2.113 178.230 176.300 -0.304 0.000 1.126 95 R CA 1.347 57.282 56.100 -0.275 0.000 0.963 95 R CB -0.131 30.046 30.300 -0.205 0.000 0.858 95 R HN 0.157 nan 8.270 nan 0.000 0.435 96 A N 0.368 122.871 122.820 -0.528 0.000 2.066 96 A HA -0.035 4.286 4.320 0.001 0.000 0.218 96 A C -0.120 177.289 177.584 -0.292 0.000 1.157 96 A CA 0.892 52.646 52.037 -0.473 0.000 0.670 96 A CB -0.021 18.414 19.000 -0.942 0.000 0.804 96 A HN 0.479 nan 8.150 nan 0.000 0.453 97 N N -1.070 117.453 118.700 -0.296 0.000 2.727 97 N HA 0.339 5.079 4.740 0.001 0.000 0.252 97 N C -2.694 172.750 175.510 -0.109 0.000 1.283 97 N CA -1.204 51.773 53.050 -0.122 0.000 0.782 97 N CB 1.377 39.851 38.487 -0.021 0.000 1.199 97 N HN -0.101 nan 8.380 nan 0.000 0.520 98 P HA -0.181 nan 4.420 nan 0.000 0.217 98 P C 0.511 177.783 177.300 -0.047 0.000 1.151 98 P CA 1.201 64.249 63.100 -0.088 0.000 0.849 98 P CB 0.303 31.972 31.700 -0.051 0.000 0.787 99 D N -1.885 118.512 120.400 -0.006 0.000 2.351 99 D HA -0.078 4.563 4.640 0.001 0.000 0.216 99 D C 1.222 177.548 176.300 0.044 0.000 0.968 99 D CA 0.818 54.837 54.000 0.032 0.000 0.899 99 D CB -0.282 40.538 40.800 0.033 0.000 0.907 99 D HN 0.086 nan 8.370 nan 0.000 0.514 100 L N -0.567 120.666 121.223 0.016 0.000 2.664 100 L HA 0.230 4.570 4.340 0.001 0.000 0.233 100 L C 1.951 178.817 176.870 -0.007 0.000 1.113 100 L CA 0.214 55.094 54.840 0.066 0.000 0.896 100 L CB -0.237 41.889 42.059 0.112 0.000 1.163 100 L HN -0.123 nan 8.230 nan 0.000 0.497 101 R N -0.435 119.936 120.500 -0.216 0.000 2.117 101 R HA -0.195 4.145 4.340 0.001 0.000 0.243 101 R C 1.083 176.897 176.300 -0.810 0.000 1.143 101 R CA 1.901 57.653 56.100 -0.579 0.000 0.968 101 R CB -0.060 29.779 30.300 -0.768 0.000 0.863 101 R HN 0.255 nan 8.270 nan 0.000 0.444 102 F N -1.092 118.803 119.950 -0.091 0.000 2.678 102 F HA 0.269 4.796 4.527 0.001 0.000 0.305 102 F C 1.895 177.677 175.800 -0.029 0.000 1.090 102 F CA -0.172 57.774 58.000 -0.089 0.000 1.272 102 F CB 0.643 39.607 39.000 -0.060 0.000 1.060 102 F HN -0.110 nan 8.300 nan 0.000 0.576 103 S N 0.195 115.980 115.700 0.143 0.000 2.453 103 S HA 0.032 4.502 4.470 0.001 0.000 0.231 103 S C 0.123 174.893 174.600 0.284 0.000 1.005 103 S CA 0.584 58.909 58.200 0.207 0.000 0.949 103 S CB -0.455 62.878 63.200 0.221 0.000 0.774 103 S HN 0.414 nan 8.310 nan 0.000 0.510 104 F N -0.479 119.439 119.950 -0.052 0.000 2.631 104 F HA 0.663 5.191 4.527 0.001 0.000 0.308 104 F C -1.253 174.465 175.800 -0.136 0.000 1.097 104 F CA -1.426 56.526 58.000 -0.080 0.000 0.952 104 F CB 1.140 40.089 39.000 -0.085 0.000 1.307 104 F HN -0.326 nan 8.300 nan 0.000 0.450 105 N N 1.718 120.315 118.700 -0.172 0.000 2.321 105 N HA 0.533 5.273 4.740 0.001 0.000 0.299 105 N C -1.469 173.697 175.510 -0.573 0.000 1.048 105 N CA -0.611 52.183 53.050 -0.427 0.000 0.836 105 N CB 2.815 41.105 38.487 -0.329 0.000 1.269 105 N HN 0.504 nan 8.380 nan 0.000 0.486 106 V N 2.929 122.502 119.914 -0.569 0.000 2.398 106 V HA 0.289 4.409 4.120 0.001 0.000 0.286 106 V C -0.411 175.459 176.094 -0.374 0.000 1.026 106 V CA -0.570 61.532 62.300 -0.330 0.000 0.868 106 V CB 0.956 32.702 31.823 -0.128 0.000 0.982 106 V HN 0.577 nan 8.190 nan 0.000 0.443 107 H N 5.465 124.531 119.070 -0.008 0.000 2.646 107 H HA 0.383 4.940 4.556 0.001 0.000 0.328 107 H C -2.668 172.630 175.328 -0.051 0.000 0.998 107 H CA -2.093 53.941 56.048 -0.023 0.000 1.225 107 H CB 2.305 31.960 29.762 -0.179 0.000 1.457 107 H HN 0.413 nan 8.280 nan 0.000 0.505 108 P HA 0.220 nan 4.420 nan 0.000 0.279 108 P C -0.243 177.018 177.300 -0.065 0.000 1.239 108 P CA -0.357 62.401 63.100 -0.570 0.000 0.789 108 P CB 1.641 33.135 31.700 -0.343 0.000 0.933 109 L N 2.724 123.959 121.223 0.020 0.000 2.342 109 L HA 0.477 4.817 4.340 0.001 0.000 0.271 109 L C 0.773 177.838 176.870 0.324 0.000 1.008 109 L CA -0.974 54.023 54.840 0.261 0.000 0.818 109 L CB 2.040 44.363 42.059 0.441 0.000 1.296 109 L HN 0.233 nan 8.230 nan 0.000 0.427 110 K N 1.230 121.775 120.400 0.242 0.000 2.098 110 K HA 0.256 4.577 4.320 0.001 0.000 0.261 110 K C -0.366 176.309 176.600 0.124 0.000 0.987 110 K CA -0.693 55.730 56.287 0.227 0.000 0.916 110 K CB 1.513 34.089 32.500 0.128 0.000 1.039 110 K HN 0.494 nan 8.250 nan 0.000 0.455 111 E N 0.265 120.502 120.200 0.062 0.000 2.442 111 E HA -0.072 4.279 4.350 0.001 0.000 0.262 111 E C 0.663 177.180 176.600 -0.139 0.000 1.004 111 E CA 1.048 57.272 56.400 -0.294 0.000 0.928 111 E CB 0.195 29.799 29.700 -0.158 0.000 0.937 111 E HN 0.741 nan 8.360 nan 0.000 0.446 112 G N 3.332 112.034 108.800 -0.162 0.000 2.220 112 G HA2 -0.385 3.575 3.960 0.001 0.000 0.269 112 G HA3 -0.385 3.575 3.960 0.001 0.000 0.269 112 G C 0.179 175.065 174.900 -0.022 0.000 0.977 112 G CA 0.642 45.713 45.100 -0.048 0.000 0.634 112 G HN 0.673 nan 8.290 nan 0.000 0.539 113 E N 1.039 121.233 120.200 -0.011 0.000 2.257 113 E HA 0.397 4.747 4.350 0.001 0.000 0.278 113 E C 0.652 177.269 176.600 0.029 0.000 1.049 113 E CA -0.662 55.754 56.400 0.027 0.000 0.876 113 E CB 0.285 30.029 29.700 0.073 0.000 1.035 113 E HN 0.466 nan 8.360 nan 0.000 0.419 114 R N 2.561 123.054 120.500 -0.011 0.000 2.441 114 R HA 0.323 4.664 4.340 0.001 0.000 0.284 114 R C -0.816 175.465 176.300 -0.031 0.000 1.070 114 R CA -0.592 55.466 56.100 -0.070 0.000 1.047 114 R CB 1.443 31.546 30.300 -0.329 0.000 1.016 114 R HN 0.283 nan 8.270 nan 0.000 0.477 115 V N 4.733 124.592 119.914 -0.092 0.000 2.376 115 V HA 0.272 4.393 4.120 0.001 0.000 0.287 115 V C -0.629 175.388 176.094 -0.128 0.000 1.015 115 V CA -0.693 61.560 62.300 -0.077 0.000 0.834 115 V CB 0.797 32.466 31.823 -0.258 0.000 1.001 115 V HN 0.537 nan 8.190 nan 0.000 0.428 116 F N 4.626 124.603 119.950 0.044 0.000 2.412 116 F HA 0.458 4.985 4.527 0.001 0.000 0.348 116 F C 0.514 176.333 175.800 0.031 0.000 1.102 116 F CA -0.247 57.766 58.000 0.021 0.000 1.196 116 F CB 0.850 39.903 39.000 0.089 0.000 1.144 116 F HN 0.239 nan 8.300 nan 0.000 0.541 117 L N 4.750 125.975 121.223 0.003 0.000 2.334 117 L HA 0.490 4.830 4.340 0.001 0.000 0.277 117 L C 0.019 177.062 176.870 0.288 0.000 1.075 117 L CA -0.921 53.945 54.840 0.044 0.000 0.804 117 L CB 0.700 42.690 42.059 -0.116 0.000 1.174 117 L HN 0.398 nan 8.230 nan 0.000 0.438 118 R N 3.230 124.019 120.500 0.481 0.000 2.272 118 R HA 0.473 4.814 4.340 0.001 0.000 0.323 118 R C -1.226 175.276 176.300 0.338 0.000 1.002 118 R CA -0.432 55.926 56.100 0.430 0.000 0.900 118 R CB 0.706 31.247 30.300 0.400 0.000 1.151 118 R HN 0.728 nan 8.270 nan 0.000 0.507 119 N N -0.372 118.484 118.700 0.260 0.000 2.853 119 N HA 0.545 5.285 4.740 0.001 0.000 0.258 119 N C -1.209 174.392 175.510 0.152 0.000 1.444 119 N CA -0.719 52.446 53.050 0.192 0.000 0.837 119 N CB 1.520 40.108 38.487 0.168 0.000 1.489 119 N HN 0.470 nan 8.380 nan 0.000 0.529 120 A N -0.529 122.359 122.820 0.114 0.000 2.313 120 A HA 0.616 4.937 4.320 0.001 0.000 0.261 120 A C 1.163 178.794 177.584 0.079 0.000 1.090 120 A CA 0.603 52.696 52.037 0.092 0.000 0.807 120 A CB -0.484 18.559 19.000 0.072 0.000 1.055 120 A HN 1.108 nan 8.150 nan 0.000 0.492 121 G N -1.025 107.818 108.800 0.071 0.000 2.159 121 G HA2 0.416 4.376 3.960 0.001 0.000 0.227 121 G HA3 0.416 4.376 3.960 0.001 0.000 0.227 121 G C 1.350 176.291 174.900 0.069 0.000 0.986 121 G CA 0.517 45.652 45.100 0.058 0.000 0.651 121 G HN 3.096 nan 8.290 nan 0.000 0.523 122 G N -1.463 107.398 108.800 0.100 0.000 2.576 122 G HA2 0.359 4.319 3.960 0.001 0.000 0.686 122 G HA3 0.359 4.319 3.960 0.001 0.000 0.686 122 G C -0.584 174.424 174.900 0.180 0.000 1.242 122 G CA 0.030 45.208 45.100 0.129 0.000 0.819 122 G HN 1.646 nan 8.290 nan 0.000 0.655 123 F N 2.386 122.383 119.950 0.079 0.000 2.377 123 F HA 0.600 5.127 4.527 0.001 0.000 0.360 123 F C 1.346 177.222 175.800 0.127 0.000 1.147 123 F CA -0.032 58.035 58.000 0.113 0.000 1.170 123 F CB 0.443 39.497 39.000 0.090 0.000 1.339 123 F HN 0.615 nan 8.300 nan 0.000 0.552 124 K N 3.107 123.386 120.400 -0.203 0.000 2.618 124 K HA 0.310 4.630 4.320 0.001 0.000 0.205 124 K C -0.158 176.348 176.600 -0.156 0.000 1.445 124 K CA -0.510 55.705 56.287 -0.121 0.000 1.034 124 K CB 0.448 32.919 32.500 -0.048 0.000 1.209 124 K HN 0.363 nan 8.250 nan 0.000 0.627 125 R N 0.936 121.301 120.500 -0.225 0.000 2.803 125 R HA 0.484 4.825 4.340 0.001 0.000 0.276 125 R C -1.518 174.553 176.300 -0.382 0.000 0.978 125 R CA -0.981 54.947 56.100 -0.287 0.000 0.939 125 R CB 1.454 31.625 30.300 -0.216 0.000 1.179 125 R HN 0.130 nan 8.270 nan 0.000 0.472 126 Y N -2.239 117.739 120.300 -0.535 0.000 2.588 126 Y HA 0.649 5.199 4.550 0.001 0.000 0.343 126 Y C -1.231 174.427 175.900 -0.403 0.000 1.065 126 Y CA -1.327 56.334 58.100 -0.730 0.000 1.038 126 Y CB 0.928 38.485 38.460 -1.504 0.000 1.297 126 Y HN 0.171 nan 8.280 nan 0.000 0.467 127 V N 2.860 122.629 119.914 -0.242 0.000 2.532 127 V HA 0.471 4.591 4.120 0.001 0.000 0.295 127 V C -0.678 175.426 176.094 0.018 0.000 1.041 127 V CA -0.549 61.584 62.300 -0.277 0.000 0.926 127 V CB 1.453 32.764 31.823 -0.853 0.000 0.992 127 V HN 0.853 nan 8.190 nan 0.000 0.457 128 Q N 6.078 125.983 119.800 0.175 0.000 2.274 128 Q HA 0.459 4.799 4.340 0.001 0.000 0.268 128 Q C -2.857 173.248 176.000 0.175 0.000 1.015 128 Q CA -1.760 54.196 55.803 0.256 0.000 0.775 128 Q CB 3.356 32.358 28.738 0.441 0.000 1.256 128 Q HN 0.492 nan 8.270 nan 0.000 0.442 129 P HA 0.283 nan 4.420 nan 0.000 0.282 129 P C -1.261 175.701 177.300 -0.563 0.000 1.249 129 P CA -0.218 62.526 63.100 -0.593 0.000 0.806 129 P CB 0.471 31.636 31.700 -0.892 0.000 0.984 130 F N -0.628 118.942 119.950 -0.633 0.000 2.565 130 F HA 0.621 5.149 4.527 0.001 0.000 0.313 130 F C 0.077 175.662 175.800 -0.358 0.000 1.091 130 F CA -1.642 56.111 58.000 -0.411 0.000 0.915 130 F CB 1.209 40.083 39.000 -0.211 0.000 1.208 130 F HN 0.032 nan 8.300 nan 0.000 0.453 131 R N 1.699 122.193 120.500 -0.011 0.000 2.590 131 R HA 0.383 4.723 4.340 0.001 0.000 0.274 131 R C -0.342 176.046 176.300 0.146 0.000 1.061 131 R CA 0.450 56.630 56.100 0.133 0.000 1.081 131 R CB 1.250 31.642 30.300 0.153 0.000 0.984 131 R HN 1.048 nan 8.270 nan 0.000 0.448 132 T N -0.321 114.279 114.554 0.077 0.000 2.916 132 T HA 0.391 4.742 4.350 0.001 0.000 0.292 132 T C -0.566 174.145 174.700 0.019 0.000 1.064 132 T CA -1.073 61.051 62.100 0.041 0.000 1.011 132 T CB 2.079 70.905 68.868 -0.069 0.000 1.152 132 T HN 0.200 nan 8.240 nan 0.000 0.510 133 K N 0.783 121.194 120.400 0.018 0.000 2.264 133 K HA 0.456 4.777 4.320 0.001 0.000 0.277 133 K C -0.305 176.304 176.600 0.015 0.000 1.067 133 K CA -0.272 56.023 56.287 0.013 0.000 0.900 133 K CB 0.284 32.796 32.500 0.020 0.000 1.124 133 K HN 0.885 nan 8.250 nan 0.000 0.469 134 H N 2.194 121.172 119.070 -0.154 0.000 3.539 134 H HA 0.220 4.776 4.556 0.001 0.000 0.134 134 H C 0.421 175.637 175.328 -0.186 0.000 1.139 134 H CA 0.812 56.718 56.048 -0.235 0.000 1.031 134 H CB -0.102 29.441 29.762 -0.365 0.000 1.174 134 H HN 0.203 nan 8.280 nan 0.000 0.297 135 V N 1.400 120.984 119.914 -0.550 0.000 3.608 135 V HA 0.130 4.250 4.120 0.001 0.000 0.269 135 V C 0.853 176.839 176.094 -0.179 0.000 1.245 135 V CA 1.682 63.717 62.300 -0.441 0.000 1.138 135 V CB -0.774 30.851 31.823 -0.330 0.000 0.841 135 V HN 0.943 nan 8.190 nan 0.000 0.451 136 S N -1.107 114.520 115.700 -0.121 0.000 3.017 136 S HA -0.331 4.140 4.470 0.001 0.000 0.283 136 S C 1.318 175.893 174.600 -0.042 0.000 1.304 136 S CA 1.758 59.922 58.200 -0.060 0.000 1.224 136 S CB -2.444 60.726 63.200 -0.050 0.000 1.480 136 S HN 0.849 nan 8.310 nan 0.000 0.698 137 S N 0.984 116.655 115.700 -0.048 0.000 2.432 137 S HA 0.362 4.832 4.470 0.001 0.000 0.203 137 S C 0.547 175.145 174.600 -0.002 0.000 0.987 137 S CA 0.611 58.801 58.200 -0.016 0.000 0.908 137 S CB 0.187 63.387 63.200 -0.000 0.000 0.883 137 S HN 0.744 nan 8.310 nan 0.000 0.577 138 E N 0.334 120.537 120.200 0.005 0.000 2.232 138 E HA 0.504 4.855 4.350 0.001 0.000 0.264 138 E C -1.255 175.328 176.600 -0.028 0.000 0.973 138 E CA -0.761 55.644 56.400 0.009 0.000 0.849 138 E CB 1.758 31.486 29.700 0.047 0.000 1.198 138 E HN 0.217 nan 8.360 nan 0.000 0.407 139 V N 2.611 122.499 119.914 -0.044 0.000 2.521 139 V HA 0.176 4.297 4.120 0.001 0.000 0.286 139 V C -0.011 175.974 176.094 -0.182 0.000 1.034 139 V CA -0.090 62.144 62.300 -0.110 0.000 1.045 139 V CB 0.415 32.137 31.823 -0.168 0.000 0.974 139 V HN 0.655 nan 8.190 nan 0.000 0.480 140 S N 4.912 120.509 115.700 -0.172 0.000 2.536 140 S HA 0.824 5.295 4.470 0.001 0.000 0.298 140 S C -1.049 173.491 174.600 -0.100 0.000 1.083 140 S CA -0.721 57.360 58.200 -0.199 0.000 0.995 140 S CB 1.770 64.814 63.200 -0.260 0.000 1.058 140 S HN 0.417 nan 8.310 nan 0.000 0.488 141 F N -0.023 119.763 119.950 -0.274 0.000 2.577 141 F HA 0.714 5.241 4.527 0.001 0.000 0.318 141 F C 0.890 176.211 175.800 -0.798 0.000 1.065 141 F CA -1.122 56.548 58.000 -0.550 0.000 0.929 141 F CB 2.635 41.231 39.000 -0.673 0.000 1.237 141 F HN 0.941 nan 8.300 nan 0.000 0.468 142 G N 0.590 108.703 108.800 -1.145 0.000 2.537 142 G HA2 0.637 4.598 3.960 0.001 0.000 0.323 142 G HA3 0.637 4.598 3.960 0.001 0.000 0.323 142 G C -2.327 171.476 174.900 -1.829 0.000 1.207 142 G CA -0.422 43.816 45.100 -1.436 0.000 0.976 142 G HN 0.515 nan 8.290 nan 0.000 0.487 143 Y N -1.065 118.709 120.300 -0.878 0.000 2.524 143 Y HA 0.458 5.008 4.550 0.001 0.000 0.347 143 Y C -0.107 175.562 175.900 -0.385 0.000 1.005 143 Y CA -0.960 56.824 58.100 -0.526 0.000 1.025 143 Y CB 2.494 40.774 38.460 -0.301 0.000 1.275 143 Y HN 0.406 nan 8.280 nan 0.000 0.460 144 H N 2.583 121.710 119.070 0.095 0.000 2.569 144 H HA 0.537 5.094 4.556 0.001 0.000 0.357 144 H C -0.912 174.261 175.328 -0.259 0.000 1.153 144 H CA -0.740 55.213 56.048 -0.159 0.000 1.193 144 H CB 2.278 31.860 29.762 -0.300 0.000 1.602 144 H HN 0.537 nan 8.280 nan 0.000 0.523 145 I N 3.379 123.775 120.570 -0.289 0.000 2.339 145 I HA 0.162 4.332 4.170 0.001 0.000 0.290 145 I C -0.523 175.288 176.117 -0.511 0.000 0.994 145 I CA -0.337 60.764 61.300 -0.333 0.000 1.191 145 I CB 0.598 38.419 38.000 -0.297 0.000 1.343 145 I HN 0.225 nan 8.210 nan 0.000 0.458 146 F N 4.336 123.887 119.950 -0.666 0.000 2.458 146 F HA 0.423 4.950 4.527 0.001 0.000 0.330 146 F C 0.376 175.733 175.800 -0.738 0.000 1.082 146 F CA -0.556 56.985 58.000 -0.766 0.000 0.995 146 F CB 1.584 39.868 39.000 -1.194 0.000 1.170 146 F HN 0.383 nan 8.300 nan 0.000 0.478 147 E N 1.760 121.783 120.200 -0.294 0.000 2.199 147 E HA 0.466 4.816 4.350 0.001 0.000 0.265 147 E C -1.668 174.750 176.600 -0.303 0.000 0.882 147 E CA -0.693 55.540 56.400 -0.278 0.000 0.759 147 E CB 1.689 31.269 29.700 -0.199 0.000 1.148 147 E HN 0.402 nan 8.360 nan 0.000 0.412 148 V N 5.619 125.351 119.914 -0.304 0.000 2.439 148 V HA 0.271 4.392 4.120 0.001 0.000 0.271 148 V C 0.428 176.378 176.094 -0.239 0.000 1.040 148 V CA 0.231 62.331 62.300 -0.334 0.000 1.002 148 V CB 0.357 32.055 31.823 -0.209 0.000 1.000 148 V HN 0.669 nan 8.190 nan 0.000 0.477 149 R N 4.371 124.654 120.500 -0.362 0.000 2.930 149 R HA 0.762 5.102 4.340 0.001 0.000 0.257 149 R C -0.783 175.428 176.300 -0.148 0.000 1.107 149 R CA -1.106 54.781 56.100 -0.355 0.000 0.999 149 R CB 2.298 32.173 30.300 -0.708 0.000 1.209 149 R HN 0.540 nan 8.270 nan 0.000 0.486 150 R N 1.029 121.582 120.500 0.087 0.000 2.628 150 R HA 0.329 4.670 4.340 0.001 0.000 0.288 150 R C -1.013 175.507 176.300 0.367 0.000 0.980 150 R CA -0.865 55.388 56.100 0.255 0.000 0.891 150 R CB 2.428 32.817 30.300 0.148 0.000 1.188 150 R HN 0.624 nan 8.270 nan 0.000 0.450 151 K N 1.941 122.546 120.400 0.343 0.000 2.443 151 K HA 0.454 4.775 4.320 0.001 0.000 0.251 151 K C -0.652 176.002 176.600 0.090 0.000 0.972 151 K CA -0.929 55.460 56.287 0.170 0.000 0.833 151 K CB 1.423 33.903 32.500 -0.034 0.000 1.317 151 K HN 0.265 nan 8.250 nan 0.000 0.441 152 L N 2.411 123.677 121.223 0.072 0.000 2.490 152 L HA 0.103 4.443 4.340 0.001 0.000 0.274 152 L C 0.327 177.244 176.870 0.077 0.000 1.201 152 L CA -0.135 54.764 54.840 0.100 0.000 0.869 152 L CB 0.199 42.324 42.059 0.109 0.000 1.123 152 L HN 0.589 nan 8.230 nan 0.000 0.484 153 K N 2.319 122.797 120.400 0.130 0.000 2.380 153 K HA -0.011 4.309 4.320 0.001 0.000 0.267 153 K C 0.914 177.493 176.600 -0.034 0.000 0.990 153 K CA -0.590 55.711 56.287 0.024 0.000 0.946 153 K CB 0.617 33.114 32.500 -0.005 0.000 0.937 153 K HN 0.378 nan 8.250 nan 0.000 0.491 154 K N 2.645 122.989 120.400 -0.094 0.000 2.059 154 K HA -0.225 4.096 4.320 0.001 0.000 0.212 154 K C 1.670 178.186 176.600 -0.139 0.000 1.050 154 K CA 1.976 58.204 56.287 -0.099 0.000 0.927 154 K CB -0.161 32.276 32.500 -0.105 0.000 0.714 154 K HN 0.755 nan 8.250 nan 0.000 0.447 155 E N -0.643 119.389 120.200 -0.280 0.000 2.331 155 E HA -0.182 4.169 4.350 0.001 0.000 0.199 155 E C 1.253 177.622 176.600 -0.385 0.000 1.008 155 E CA 1.038 57.195 56.400 -0.406 0.000 0.843 155 E CB -0.385 28.929 29.700 -0.644 0.000 0.761 155 E HN 0.292 nan 8.360 nan 0.000 0.507 156 F N 0.840 120.775 119.950 -0.024 0.000 2.678 156 F HA 0.285 4.813 4.527 0.001 0.000 0.305 156 F C 2.040 177.839 175.800 -0.002 0.000 1.090 156 F CA -0.313 57.684 58.000 -0.005 0.000 1.272 156 F CB 0.182 39.181 39.000 -0.002 0.000 1.060 156 F HN -0.099 nan 8.300 nan 0.000 0.576 157 Q N -0.075 119.798 119.800 0.121 0.000 2.369 157 Q HA 0.007 4.347 4.340 0.001 0.000 0.206 157 Q C 2.284 178.319 176.000 0.058 0.000 0.963 157 Q CA 1.026 56.874 55.803 0.074 0.000 0.894 157 Q CB -0.168 28.585 28.738 0.025 0.000 0.965 157 Q HN 0.482 nan 8.270 nan 0.000 0.475 158 G N -0.187 108.648 108.800 0.059 0.000 2.939 158 G HA2 0.111 4.071 3.960 0.001 0.000 0.210 158 G HA3 0.111 4.071 3.960 0.001 0.000 0.210 158 G C 0.418 175.354 174.900 0.059 0.000 1.160 158 G CA -0.285 44.842 45.100 0.045 0.000 0.770 158 G HN 0.087 nan 8.290 nan 0.000 0.543 159 L N 1.970 123.246 121.223 0.089 0.000 2.456 159 L HA 0.220 4.560 4.340 0.001 0.000 0.272 159 L C 0.465 177.368 176.870 0.055 0.000 1.189 159 L CA -0.741 54.148 54.840 0.082 0.000 0.846 159 L CB 0.602 42.726 42.059 0.109 0.000 1.111 159 L HN 0.279 nan 8.230 nan 0.000 0.475 160 D N 0.627 121.052 120.400 0.042 0.000 2.433 160 D HA 0.109 4.749 4.640 0.001 0.000 0.255 160 D C 0.947 177.264 176.300 0.027 0.000 1.226 160 D CA -0.576 53.443 54.000 0.031 0.000 1.015 160 D CB 0.592 41.407 40.800 0.025 0.000 1.091 160 D HN 0.375 nan 8.370 nan 0.000 0.527 161 S N -0.527 115.186 115.700 0.022 0.000 2.368 161 S HA -0.196 4.275 4.470 0.001 0.000 0.226 161 S C 1.712 176.320 174.600 0.014 0.000 1.044 161 S CA 1.178 59.389 58.200 0.018 0.000 1.062 161 S CB -0.313 62.896 63.200 0.016 0.000 0.931 161 S HN 0.430 nan 8.310 nan 0.000 0.440 162 K N 1.099 121.507 120.400 0.013 0.000 2.057 162 K HA -0.040 4.280 4.320 0.001 0.000 0.207 162 K C 2.128 178.734 176.600 0.010 0.000 1.049 162 K CA 1.170 57.464 56.287 0.010 0.000 0.931 162 K CB -0.453 32.053 32.500 0.010 0.000 0.714 162 K HN 0.523 nan 8.250 nan 0.000 0.440 163 E N 0.526 120.735 120.200 0.016 0.000 2.051 163 E HA -0.180 4.170 4.350 0.001 0.000 0.192 163 E C 2.037 178.642 176.600 0.008 0.000 0.991 163 E CA 0.896 57.307 56.400 0.019 0.000 0.799 163 E CB -0.195 29.526 29.700 0.036 0.000 0.748 163 E HN 0.096 nan 8.360 nan 0.000 0.449 164 I N 0.893 121.470 120.570 0.011 0.000 2.315 164 I HA -0.224 3.946 4.170 0.001 0.000 0.248 164 I C 2.014 178.119 176.117 -0.021 0.000 1.117 164 I CA 1.314 62.608 61.300 -0.009 0.000 1.404 164 I CB -0.057 37.949 38.000 0.009 0.000 1.071 164 I HN -0.104 nan 8.210 nan 0.000 0.419 165 S N 0.297 115.993 115.700 -0.007 0.000 2.383 165 S HA -0.191 4.279 4.470 0.001 0.000 0.227 165 S C 2.120 176.710 174.600 -0.018 0.000 1.026 165 S CA 1.289 59.483 58.200 -0.009 0.000 0.981 165 S CB -0.420 62.780 63.200 -0.001 0.000 0.818 165 S HN 0.459 nan 8.310 nan 0.000 0.472 166 R N 0.605 121.095 120.500 -0.017 0.000 2.073 166 R HA -0.077 4.263 4.340 0.001 0.000 0.234 166 R C 2.293 178.569 176.300 -0.039 0.000 1.134 166 R CA 1.231 57.318 56.100 -0.021 0.000 0.952 166 R CB -0.435 29.857 30.300 -0.013 0.000 0.850 166 R HN 0.317 nan 8.270 nan 0.000 0.433 167 L N 0.564 121.757 121.223 -0.050 0.000 2.046 167 L HA -0.117 4.223 4.340 0.001 0.000 0.208 167 L C 2.069 178.886 176.870 -0.088 0.000 1.077 167 L CA 1.512 56.302 54.840 -0.083 0.000 0.747 167 L CB -0.408 41.575 42.059 -0.126 0.000 0.896 167 L HN 0.018 nan 8.230 nan 0.000 0.432 168 V N -0.180 119.696 119.914 -0.064 0.000 2.407 168 V HA -0.296 3.824 4.120 0.001 0.000 0.248 168 V C 2.643 178.713 176.094 -0.040 0.000 1.055 168 V CA 2.007 64.283 62.300 -0.041 0.000 1.049 168 V CB -0.702 31.108 31.823 -0.021 0.000 0.662 168 V HN 0.519 nan 8.190 nan 0.000 0.455 169 K N -0.032 120.345 120.400 -0.039 0.000 2.097 169 K HA -0.211 4.109 4.320 0.001 0.000 0.206 169 K C 2.100 178.668 176.600 -0.053 0.000 1.049 169 K CA 1.798 58.064 56.287 -0.036 0.000 0.933 169 K CB -0.042 32.442 32.500 -0.028 0.000 0.717 169 K HN 0.587 nan 8.250 nan 0.000 0.442 170 E N -0.094 120.061 120.200 -0.074 0.000 2.051 170 E HA -0.103 4.248 4.350 0.001 0.000 0.189 170 E C 1.451 177.959 176.600 -0.154 0.000 0.979 170 E CA 1.017 57.356 56.400 -0.102 0.000 0.803 170 E CB 0.256 29.890 29.700 -0.109 0.000 0.761 170 E HN 0.235 nan 8.360 nan 0.000 0.451 171 K N -0.349 119.931 120.400 -0.199 0.000 2.373 171 K HA 0.226 4.546 4.320 0.001 0.000 0.200 171 K C 0.223 176.737 176.600 -0.143 0.000 1.054 171 K CA 0.365 56.464 56.287 -0.313 0.000 1.065 171 K CB 1.843 33.886 32.500 -0.761 0.000 0.886 171 K HN 0.151 nan 8.250 nan 0.000 0.546 172 G N 2.131 110.898 108.800 -0.055 0.000 2.692 172 G HA2 -0.251 3.710 3.960 0.001 0.000 0.686 172 G HA3 -0.251 3.710 3.960 0.001 0.000 0.686 172 G C 0.022 174.958 174.900 0.060 0.000 1.243 172 G CA -0.127 44.979 45.100 0.010 0.000 0.782 172 G HN 0.219 nan 8.290 nan 0.000 0.625 173 R N 0.169 120.700 120.500 0.053 0.000 2.073 173 R HA -0.102 4.239 4.340 0.001 0.000 0.234 173 R C 2.044 178.397 176.300 0.087 0.000 1.134 173 R CA 2.314 58.449 56.100 0.059 0.000 0.952 173 R CB -0.328 30.002 30.300 0.050 0.000 0.850 173 R HN 0.600 nan 8.270 nan 0.000 0.433 174 D N -0.081 120.379 120.400 0.101 0.000 2.182 174 D HA -0.200 4.441 4.640 0.001 0.000 0.201 174 D C 1.536 177.917 176.300 0.135 0.000 0.986 174 D CA 1.050 55.116 54.000 0.109 0.000 0.847 174 D CB -0.306 40.556 40.800 0.104 0.000 0.942 174 D HN 0.245 nan 8.370 nan 0.000 0.467 175 F N 1.314 121.271 119.950 0.012 0.000 2.171 175 F HA -0.188 4.340 4.527 0.001 0.000 0.300 175 F C 1.960 177.778 175.800 0.030 0.000 1.090 175 F CA 1.081 59.091 58.000 0.017 0.000 1.293 175 F CB 0.081 39.065 39.000 -0.027 0.000 1.013 175 F HN -0.079 nan 8.300 nan 0.000 0.486 176 V N -1.891 118.018 119.914 -0.008 0.000 3.596 176 V HA 0.267 4.387 4.120 0.001 0.000 0.289 176 V C 0.403 176.547 176.094 0.084 0.000 1.336 176 V CA 0.598 62.819 62.300 -0.133 0.000 1.137 176 V CB -1.461 30.177 31.823 -0.308 0.000 0.966 176 V HN 0.373 nan 8.190 nan 0.000 0.428 177 T N -1.097 113.498 114.554 0.067 0.000 2.888 177 T HA 0.789 5.140 4.350 0.001 0.000 0.288 177 T C -0.816 173.933 174.700 0.081 0.000 1.063 177 T CA -0.557 61.598 62.100 0.092 0.000 1.010 177 T CB 2.715 71.645 68.868 0.102 0.000 1.214 177 T HN 0.700 nan 8.240 nan 0.000 0.533 178 E N -0.218 120.044 120.200 0.104 0.000 2.356 178 E HA 0.488 4.839 4.350 0.001 0.000 0.275 178 E C -1.004 175.712 176.600 0.194 0.000 0.904 178 E CA -1.048 55.416 56.400 0.107 0.000 0.757 178 E CB 2.173 31.913 29.700 0.066 0.000 1.232 178 E HN 0.815 nan 8.360 nan 0.000 0.442 179 E N 1.921 122.235 120.200 0.191 0.000 2.343 179 E HA 0.294 4.644 4.350 0.001 0.000 0.269 179 E C -1.394 175.422 176.600 0.361 0.000 1.047 179 E CA -0.480 56.071 56.400 0.252 0.000 0.874 179 E CB 0.703 30.518 29.700 0.193 0.000 1.033 179 E HN 0.579 nan 8.360 nan 0.000 0.409 180 Y N 0.224 120.639 120.300 0.192 0.000 2.609 180 Y HA 0.448 4.998 4.550 0.001 0.000 0.336 180 Y C -1.586 174.558 175.900 0.405 0.000 1.129 180 Y CA -1.329 56.897 58.100 0.209 0.000 1.040 180 Y CB 0.991 39.515 38.460 0.106 0.000 1.310 180 Y HN 0.400 nan 8.280 nan 0.000 0.460 181 H N 1.541 120.651 119.070 0.067 0.000 2.581 181 H HA 0.435 4.991 4.556 0.001 0.000 0.308 181 H C -0.928 174.490 175.328 0.151 0.000 1.040 181 H CA -1.252 54.822 56.048 0.044 0.000 1.231 181 H CB 1.459 31.259 29.762 0.065 0.000 1.396 181 H HN 0.507 nan 8.280 nan 0.000 0.467 182 K N 2.316 122.753 120.400 0.060 0.000 2.201 182 K HA 0.245 4.565 4.320 0.001 0.000 0.278 182 K C -0.400 176.133 176.600 -0.111 0.000 1.027 182 K CA -0.562 55.748 56.287 0.039 0.000 0.909 182 K CB 0.570 33.043 32.500 -0.046 0.000 1.062 182 K HN 0.386 nan 8.250 nan 0.000 0.465 183 K N 3.565 123.805 120.400 -0.266 0.000 2.310 183 K HA 0.078 4.398 4.320 0.001 0.000 0.290 183 K C 0.707 177.090 176.600 -0.361 0.000 1.077 183 K CA -0.249 55.657 56.287 -0.635 0.000 0.922 183 K CB 0.715 32.806 32.500 -0.681 0.000 1.057 183 K HN 0.528 nan 8.250 nan 0.000 0.479 184 V N 1.732 121.434 119.914 -0.353 0.000 3.471 184 V HA 0.282 4.402 4.120 0.001 0.000 0.258 184 V C 0.336 176.282 176.094 -0.246 0.000 1.192 184 V CA 0.063 62.227 62.300 -0.226 0.000 1.116 184 V CB -0.239 31.484 31.823 -0.166 0.000 0.792 184 V HN 0.598 nan 8.190 nan 0.000 0.459 185 L N -0.091 120.939 121.223 -0.322 0.000 2.549 185 L HA 0.700 5.040 4.340 0.001 0.000 0.259 185 L C -1.364 175.331 176.870 -0.292 0.000 0.934 185 L CA 0.055 54.689 54.840 -0.343 0.000 0.865 185 L CB 2.358 44.103 42.059 -0.522 0.000 1.352 185 L HN 0.077 nan 8.230 nan 0.000 0.410 186 T N 5.357 119.766 114.554 -0.241 0.000 2.881 186 T HA 0.587 4.937 4.350 0.001 0.000 0.291 186 T C -0.785 173.762 174.700 -0.256 0.000 0.990 186 T CA -0.261 61.744 62.100 -0.157 0.000 0.976 186 T CB 1.221 70.090 68.868 0.002 0.000 0.970 186 T HN 0.514 nan 8.240 nan 0.000 0.438 187 I N 0.435 120.809 120.570 -0.326 0.000 2.436 187 I HA 0.573 4.743 4.170 0.001 0.000 0.289 187 I C 1.139 177.134 176.117 -0.203 0.000 1.010 187 I CA -0.769 60.320 61.300 -0.353 0.000 1.098 187 I CB 2.067 39.705 38.000 -0.603 0.000 1.266 187 I HN 0.563 nan 8.210 nan 0.000 0.434 188 S N 4.176 119.792 115.700 -0.140 0.000 2.395 188 S HA 0.389 4.859 4.470 0.001 0.000 0.225 188 S C 1.186 175.659 174.600 -0.213 0.000 1.027 188 S CA 0.397 58.486 58.200 -0.185 0.000 0.965 188 S CB -0.788 62.097 63.200 -0.524 0.000 0.812 188 S HN 1.822 nan 8.310 nan 0.000 0.482 189 G N 1.232 109.997 108.800 -0.059 0.000 2.741 189 G HA2 -0.142 3.819 3.960 0.001 0.000 0.222 189 G HA3 -0.142 3.819 3.960 0.001 0.000 0.222 189 G C -1.480 173.208 174.900 -0.353 0.000 1.364 189 G CA -0.255 44.788 45.100 -0.095 0.000 0.866 189 G HN 0.435 nan 8.290 nan 0.000 0.555 190 D N 0.974 120.981 120.400 -0.655 0.000 2.343 190 D HA 0.554 5.195 4.640 0.001 0.000 0.255 190 D C 0.806 176.698 176.300 -0.680 0.000 1.187 190 D CA 1.230 54.716 54.000 -0.858 0.000 0.875 190 D CB 1.194 41.100 40.800 -1.491 0.000 1.136 190 D HN 1.269 nan 8.370 nan 0.000 0.469 191 S N 1.331 116.835 115.700 -0.327 0.000 2.663 191 S HA 0.411 4.882 4.470 0.001 0.000 0.264 191 S C -1.469 173.134 174.600 0.005 0.000 1.112 191 S CA -0.969 57.143 58.200 -0.147 0.000 0.823 191 S CB 0.162 63.278 63.200 -0.140 0.000 1.111 191 S HN 0.067 nan 8.310 nan 0.000 0.476 192 L N 2.138 123.392 121.223 0.052 0.000 2.456 192 L HA 0.741 5.082 4.340 0.001 0.000 0.257 192 L C 1.382 178.362 176.870 0.184 0.000 1.162 192 L CA 0.382 55.288 54.840 0.110 0.000 0.808 192 L CB -0.069 42.035 42.059 0.076 0.000 1.136 192 L HN 1.117 nan 8.230 nan 0.000 0.466 193 A N 1.977 124.901 122.820 0.173 0.000 2.591 193 A HA 0.050 4.371 4.320 0.001 0.000 0.244 193 A C 0.264 177.956 177.584 0.180 0.000 1.031 193 A CA 0.075 52.192 52.037 0.134 0.000 0.767 193 A CB -0.793 18.193 19.000 -0.022 0.000 0.942 193 A HN 0.612 nan 8.150 nan 0.000 0.514 194 L N 1.921 123.365 121.223 0.368 0.000 2.461 194 L HA 0.062 4.403 4.340 0.001 0.000 0.272 194 L C 0.846 177.746 176.870 0.050 0.000 1.197 194 L CA -0.405 54.546 54.840 0.185 0.000 0.836 194 L CB 0.326 42.499 42.059 0.190 0.000 1.105 194 L HN 0.803 nan 8.230 nan 0.000 0.477 195 D N 3.645 124.043 120.400 -0.003 0.000 2.450 195 D HA 0.028 4.668 4.640 0.001 0.000 0.247 195 D C -1.633 174.640 176.300 -0.045 0.000 1.162 195 D CA -1.599 52.385 54.000 -0.027 0.000 0.879 195 D CB 1.324 42.101 40.800 -0.038 0.000 1.163 195 D HN 0.171 nan 8.370 nan 0.000 0.472 196 P HA -0.190 nan 4.420 nan 0.000 0.218 196 P C 0.814 178.081 177.300 -0.055 0.000 1.150 196 P CA 1.099 64.172 63.100 -0.045 0.000 0.841 196 P CB 0.290 31.967 31.700 -0.038 0.000 0.784 197 E N -0.801 119.365 120.200 -0.058 0.000 2.152 197 E HA -0.158 4.193 4.350 0.001 0.000 0.192 197 E C 1.947 178.492 176.600 -0.093 0.000 0.983 197 E CA 0.881 57.242 56.400 -0.064 0.000 0.818 197 E CB -0.472 29.197 29.700 -0.052 0.000 0.758 197 E HN 0.294 nan 8.360 nan 0.000 0.467 198 E N 0.949 121.075 120.200 -0.124 0.000 2.106 198 E HA -0.100 4.250 4.350 0.001 0.000 0.192 198 E C 2.031 178.538 176.600 -0.154 0.000 0.984 198 E CA 0.877 57.156 56.400 -0.201 0.000 0.806 198 E CB -0.141 29.337 29.700 -0.370 0.000 0.750 198 E HN 0.445 nan 8.360 nan 0.000 0.458 199 I N -1.815 118.690 120.570 -0.109 0.000 3.603 199 I HA 0.198 4.368 4.170 0.001 0.000 0.297 199 I C 1.081 177.147 176.117 -0.084 0.000 1.269 199 I CA -0.344 60.915 61.300 -0.068 0.000 1.361 199 I CB -0.088 37.892 38.000 -0.033 0.000 1.063 199 I HN -0.172 nan 8.210 nan 0.000 0.448 200 R N 2.422 122.871 120.500 -0.085 0.000 2.502 200 R HA 0.224 4.564 4.340 0.001 0.000 0.292 200 R C 1.143 177.394 176.300 -0.083 0.000 0.998 200 R CA 1.352 57.409 56.100 -0.072 0.000 1.056 200 R CB 0.107 30.372 30.300 -0.058 0.000 0.939 200 R HN 0.583 nan 8.270 nan 0.000 0.411 201 G N 2.361 111.121 108.800 -0.067 0.000 2.195 201 G HA2 -0.292 3.668 3.960 0.001 0.000 0.246 201 G HA3 -0.292 3.668 3.960 0.001 0.000 0.246 201 G C 0.256 175.102 174.900 -0.091 0.000 0.984 201 G CA 0.363 45.426 45.100 -0.061 0.000 0.633 201 G HN 0.758 nan 8.290 nan 0.000 0.525 202 T N 0.625 115.107 114.554 -0.120 0.000 2.870 202 T HA 0.423 4.774 4.350 0.001 0.000 0.300 202 T C 1.505 176.143 174.700 -0.103 0.000 0.989 202 T CA 0.728 62.740 62.100 -0.146 0.000 1.139 202 T CB 0.620 69.404 68.868 -0.140 0.000 0.920 202 T HN 0.367 nan 8.240 nan 0.000 0.537 203 E N 2.666 122.801 120.200 -0.107 0.000 2.347 203 E HA 0.061 4.411 4.350 0.001 0.000 0.196 203 E C 0.006 176.564 176.600 -0.069 0.000 1.008 203 E CA 0.322 56.678 56.400 -0.072 0.000 0.852 203 E CB 0.169 29.831 29.700 -0.064 0.000 0.783 203 E HN 0.296 nan 8.360 nan 0.000 0.505 204 L N 0.693 121.857 121.223 -0.099 0.000 2.639 204 L HA 0.295 4.636 4.340 0.001 0.000 0.264 204 L C -1.872 174.925 176.870 -0.121 0.000 0.948 204 L CA -0.707 54.077 54.840 -0.095 0.000 0.912 204 L CB 1.696 43.697 42.059 -0.098 0.000 1.294 204 L HN -0.138 nan 8.230 nan 0.000 0.412 205 L N 6.098 127.269 121.223 -0.087 0.000 2.295 205 L HA 0.706 5.046 4.340 0.001 0.000 0.285 205 L C -1.081 175.736 176.870 -0.088 0.000 1.035 205 L CA 0.017 54.813 54.840 -0.073 0.000 0.806 205 L CB 1.308 43.357 42.059 -0.017 0.000 1.214 205 L HN 0.581 nan 8.230 nan 0.000 0.426 206 I N 5.072 125.561 120.570 -0.136 0.000 2.420 206 I HA 0.315 4.485 4.170 0.001 0.000 0.282 206 I C -1.087 175.012 176.117 -0.030 0.000 1.019 206 I CA -0.486 60.687 61.300 -0.212 0.000 1.130 206 I CB 1.129 38.843 38.000 -0.477 0.000 1.262 206 I HN 0.668 nan 8.210 nan 0.000 0.454 207 H N 4.543 123.666 119.070 0.088 0.000 2.538 207 H HA 0.337 4.894 4.556 0.001 0.000 0.353 207 H C -0.451 175.025 175.328 0.246 0.000 1.109 207 H CA -0.766 55.392 56.048 0.184 0.000 1.192 207 H CB 1.634 31.419 29.762 0.038 0.000 1.555 207 H HN 0.662 nan 8.280 nan 0.000 0.518 208 E N 2.537 122.805 120.200 0.114 0.000 2.418 208 E HA 0.131 4.481 4.350 0.001 0.000 0.261 208 E C -0.737 175.903 176.600 0.066 0.000 1.070 208 E CA -0.443 55.835 56.400 -0.203 0.000 0.931 208 E CB 0.955 30.398 29.700 -0.427 0.000 0.954 208 E HN 0.470 nan 8.360 nan 0.000 0.439 209 C N 4.272 123.540 119.300 -0.054 0.000 3.319 209 C HA 0.270 4.730 4.460 0.001 0.000 0.200 209 C C 0.940 175.864 174.990 -0.110 0.000 1.332 209 C CA -0.169 58.829 59.018 -0.033 0.000 1.170 209 C CB -0.926 26.808 27.740 -0.010 0.000 1.855 209 C HN 0.895 nan 8.230 nan 0.000 0.593 210 T N 1.162 115.572 114.554 -0.240 0.000 2.867 210 T HA 0.089 4.439 4.350 0.001 0.000 0.268 210 T C 0.337 174.745 174.700 -0.487 0.000 1.057 210 T CA 1.542 63.346 62.100 -0.493 0.000 1.136 210 T CB -0.059 68.219 68.868 -0.983 0.000 0.874 210 T HN 0.632 nan 8.240 nan 0.000 0.466 211 F N -0.093 119.907 119.950 0.083 0.000 2.575 211 F HA 0.543 5.070 4.527 0.000 0.000 0.330 211 F C 0.229 175.928 175.800 -0.168 0.000 1.056 211 F CA -1.676 56.333 58.000 0.014 0.000 0.964 211 F CB 1.151 40.171 39.000 0.033 0.000 1.258 211 F HN -0.122 nan 8.300 nan 0.000 0.484 222 H N -0.262 118.943 119.070 0.225 0.000 3.889 222 H HA 0.846 5.403 4.556 0.001 0.000 0.351 222 H C -0.693 174.711 175.328 0.127 0.000 1.657 222 H CA -0.438 55.667 56.048 0.095 0.000 1.319 222 H CB 0.875 30.581 29.762 -0.093 0.000 1.314 222 H HN 0.653 nan 8.280 nan 0.000 0.771 223 A N 0.031 122.993 122.820 0.236 0.000 2.454 223 A HA 0.712 5.032 4.320 0.001 0.000 0.302 223 A C -0.908 176.777 177.584 0.169 0.000 1.079 223 A CA -0.109 52.038 52.037 0.185 0.000 0.731 223 A CB 1.533 20.630 19.000 0.162 0.000 1.299 223 A HN 0.698 nan 8.150 nan 0.000 0.413 224 A N 0.644 123.552 122.820 0.147 0.000 2.306 224 A HA 0.618 4.938 4.320 0.001 0.000 0.330 224 A C 0.993 178.588 177.584 0.019 0.000 1.146 224 A CA -0.346 51.763 52.037 0.119 0.000 0.827 224 A CB 0.371 19.436 19.000 0.109 0.000 1.178 224 A HN 1.387 nan 8.150 nan 0.000 0.490 225 I N 0.294 120.859 120.570 -0.008 0.000 2.248 225 I HA -0.243 3.927 4.170 0.001 0.000 0.248 225 I C 1.339 177.385 176.117 -0.118 0.000 1.107 225 I CA 1.968 63.224 61.300 -0.073 0.000 1.373 225 I CB -0.015 37.957 38.000 -0.046 0.000 1.055 225 I HN 0.735 nan 8.210 nan 0.000 0.418 226 D N 0.713 121.108 120.400 -0.009 0.000 2.117 226 D HA -0.218 4.423 4.640 0.001 0.000 0.197 226 D C 1.985 178.264 176.300 -0.035 0.000 0.987 226 D CA 1.547 55.571 54.000 0.040 0.000 0.829 226 D CB -0.270 40.590 40.800 0.100 0.000 0.961 226 D HN 0.579 nan 8.370 nan 0.000 0.460 227 E N 0.490 120.667 120.200 -0.039 0.000 2.153 227 E HA -0.098 4.252 4.350 0.001 0.000 0.194 227 E C 2.335 178.857 176.600 -0.130 0.000 0.988 227 E CA 0.465 56.834 56.400 -0.052 0.000 0.811 227 E CB 0.146 29.835 29.700 -0.018 0.000 0.746 227 E HN 0.107 nan 8.360 nan 0.000 0.466 228 V N 1.097 120.887 119.914 -0.206 0.000 2.323 228 V HA -0.233 3.887 4.120 0.001 0.000 0.244 228 V C 2.209 178.118 176.094 -0.309 0.000 1.041 228 V CA 1.297 63.382 62.300 -0.357 0.000 1.025 228 V CB -0.304 31.265 31.823 -0.423 0.000 0.656 228 V HN 0.308 nan 8.190 nan 0.000 0.451 229 M N -0.218 119.180 119.600 -0.336 0.000 2.213 229 M HA -0.123 4.357 4.480 0.001 0.000 0.263 229 M C 2.148 178.346 176.300 -0.171 0.000 1.062 229 M CA 1.485 56.569 55.300 -0.360 0.000 1.105 229 M CB -1.248 30.888 32.600 -0.774 0.000 1.385 229 M HN 0.400 nan 8.290 nan 0.000 0.417 230 E N 0.102 120.234 120.200 -0.113 0.000 2.077 230 E HA -0.118 4.232 4.350 0.001 0.000 0.193 230 E C 2.215 178.777 176.600 -0.065 0.000 0.989 230 E CA 1.717 58.087 56.400 -0.050 0.000 0.800 230 E CB -0.234 29.449 29.700 -0.028 0.000 0.746 230 E HN 0.319 nan 8.360 nan 0.000 0.452 231 S N -1.165 114.477 115.700 -0.098 0.000 2.356 231 S HA -0.111 4.359 4.470 0.001 0.000 0.223 231 S C 1.967 176.516 174.600 -0.085 0.000 1.032 231 S CA 1.194 59.341 58.200 -0.089 0.000 1.005 231 S CB -0.364 62.767 63.200 -0.115 0.000 0.867 231 S HN 0.195 nan 8.310 nan 0.000 0.449 232 V N 1.954 121.801 119.914 -0.113 0.000 2.287 232 V HA -0.216 3.905 4.120 0.001 0.000 0.248 232 V C 2.460 178.519 176.094 -0.060 0.000 1.053 232 V CA 2.276 64.522 62.300 -0.090 0.000 1.027 232 V CB -0.649 31.107 31.823 -0.112 0.000 0.646 232 V HN 0.491 nan 8.190 nan 0.000 0.447 233 K N 0.156 120.525 120.400 -0.052 0.000 2.032 233 K HA -0.197 4.123 4.320 0.001 0.000 0.209 233 K C 2.165 178.751 176.600 -0.024 0.000 1.048 233 K CA 1.695 57.967 56.287 -0.025 0.000 0.927 233 K CB -0.387 32.110 32.500 -0.005 0.000 0.712 233 K HN 0.435 nan 8.250 nan 0.000 0.441 234 A N 0.476 123.279 122.820 -0.029 0.000 1.972 234 A HA -0.036 4.284 4.320 0.001 0.000 0.219 234 A C 2.090 179.656 177.584 -0.030 0.000 1.169 234 A CA 1.727 53.748 52.037 -0.026 0.000 0.635 234 A CB -0.480 18.504 19.000 -0.027 0.000 0.810 234 A HN 0.465 nan 8.150 nan 0.000 0.446 235 A N -1.768 121.030 122.820 -0.037 0.000 2.275 235 A HA 0.432 4.753 4.320 0.001 0.000 0.212 235 A C 1.704 179.267 177.584 -0.036 0.000 1.201 235 A CA 1.056 53.069 52.037 -0.039 0.000 0.843 235 A CB -0.854 18.117 19.000 -0.047 0.000 0.873 235 A HN 1.818 nan 8.150 nan 0.000 0.492 236 G N -0.391 108.391 108.800 -0.031 0.000 2.249 236 G HA2 -0.199 3.761 3.960 0.001 0.000 0.273 236 G HA3 -0.199 3.761 3.960 0.001 0.000 0.273 236 G C 0.171 175.054 174.900 -0.028 0.000 1.036 236 G CA 0.298 45.383 45.100 -0.025 0.000 0.824 236 G HN 0.750 nan 8.290 nan 0.000 0.504 237 V N -0.225 119.668 119.914 -0.034 0.000 2.637 237 V HA 0.204 4.324 4.120 0.001 0.000 0.296 237 V C 1.497 177.575 176.094 -0.027 0.000 1.046 237 V CA 0.901 63.180 62.300 -0.036 0.000 1.066 237 V CB 1.447 33.244 31.823 -0.043 0.000 0.968 237 V HN 0.462 nan 8.190 nan 0.000 0.483 238 K N 2.745 123.131 120.400 -0.023 0.000 2.354 238 K HA 0.206 4.527 4.320 0.001 0.000 0.194 238 K C 0.518 177.113 176.600 -0.009 0.000 1.045 238 K CA 0.191 56.470 56.287 -0.012 0.000 1.026 238 K CB 0.540 33.035 32.500 -0.008 0.000 0.866 238 K HN 0.472 nan 8.250 nan 0.000 0.530 239 K N 1.536 121.926 120.400 -0.016 0.000 2.541 239 K HA 0.288 4.609 4.320 0.001 0.000 0.250 239 K C -1.984 174.604 176.600 -0.019 0.000 0.950 239 K CA -0.474 55.808 56.287 -0.009 0.000 0.805 239 K CB 2.233 34.730 32.500 -0.005 0.000 1.166 239 K HN -0.152 nan 8.250 nan 0.000 0.430 240 V N 6.024 125.932 119.914 -0.011 0.000 2.841 240 V HA 0.599 4.719 4.120 0.001 0.000 0.310 240 V C -1.418 174.670 176.094 -0.010 0.000 1.090 240 V CA -0.738 61.550 62.300 -0.019 0.000 0.930 240 V CB 1.763 33.569 31.823 -0.028 0.000 1.014 240 V HN 0.751 nan 8.190 nan 0.000 0.425 241 I N 6.584 127.130 120.570 -0.040 0.000 2.389 241 I HA 0.404 4.575 4.170 0.001 0.000 0.288 241 I C -1.037 175.062 176.117 -0.029 0.000 0.999 241 I CA -0.764 60.485 61.300 -0.085 0.000 1.129 241 I CB 1.753 39.608 38.000 -0.241 0.000 1.288 241 I HN 0.372 nan 8.210 nan 0.000 0.444 242 L N 8.036 129.279 121.223 0.033 0.000 2.292 242 L HA 0.457 4.797 4.340 0.001 0.000 0.284 242 L C -0.323 176.641 176.870 0.156 0.000 1.065 242 L CA -0.227 54.685 54.840 0.119 0.000 0.806 242 L CB 0.380 42.496 42.059 0.095 0.000 1.175 242 L HN 0.529 nan 8.230 nan 0.000 0.431 243 Y N 0.073 120.330 120.300 -0.072 0.000 2.896 243 Y HA 0.413 4.964 4.550 0.001 0.000 0.317 243 Y C 0.565 176.458 175.900 -0.011 0.000 1.444 243 Y CA -1.191 56.845 58.100 -0.107 0.000 1.084 243 Y CB 0.746 39.094 38.460 -0.187 0.000 1.382 243 Y HN 0.590 nan 8.280 nan 0.000 0.471 244 H N 0.603 119.392 119.070 -0.468 0.000 2.713 244 H HA -0.144 4.413 4.556 0.001 0.000 0.311 244 H C -1.061 174.074 175.328 -0.320 0.000 1.175 244 H CA 0.969 56.733 56.048 -0.473 0.000 1.143 244 H CB -0.694 28.653 29.762 -0.691 0.000 1.434 244 H HN 0.580 nan 8.280 nan 0.000 0.418 245 I N 1.731 122.164 120.570 -0.228 0.000 2.472 245 I HA 0.070 4.241 4.170 0.001 0.000 0.290 245 I C 1.066 177.091 176.117 -0.154 0.000 1.016 245 I CA 0.022 61.237 61.300 -0.143 0.000 1.348 245 I CB 1.457 39.419 38.000 -0.063 0.000 1.417 245 I HN 0.310 nan 8.210 nan 0.000 0.521 246 S N 1.987 117.640 115.700 -0.078 0.000 2.585 246 S HA 0.157 4.628 4.470 0.001 0.000 0.277 246 S C 1.110 175.669 174.600 -0.069 0.000 1.241 246 S CA -0.267 57.886 58.200 -0.079 0.000 1.041 246 S CB 1.470 64.622 63.200 -0.080 0.000 0.987 246 S HN 0.791 nan 8.310 nan 0.000 0.512 247 T N -0.133 114.369 114.554 -0.087 0.000 2.881 247 T HA -0.185 4.166 4.350 0.001 0.000 0.270 247 T C 1.681 176.326 174.700 -0.090 0.000 1.068 247 T CA 1.141 63.194 62.100 -0.079 0.000 1.131 247 T CB -0.605 68.205 68.868 -0.098 0.000 0.871 247 T HN 0.864 nan 8.240 nan 0.000 0.479 248 R N -0.203 120.186 120.500 -0.186 0.000 2.235 248 R HA 0.024 4.365 4.340 0.001 0.000 0.213 248 R C 0.741 176.929 176.300 -0.187 0.000 1.059 248 R CA 0.776 56.721 56.100 -0.257 0.000 0.997 248 R CB -0.452 29.581 30.300 -0.444 0.000 0.884 248 R HN 0.412 nan 8.270 nan 0.000 0.462 249 Y N 1.073 121.382 120.300 0.015 0.000 2.681 249 Y HA 0.207 4.757 4.550 0.001 0.000 0.267 249 Y C 1.256 177.140 175.900 -0.027 0.000 1.166 249 Y CA -1.821 56.284 58.100 0.008 0.000 1.209 249 Y CB -0.127 38.351 38.460 0.031 0.000 1.161 249 Y HN -0.012 nan 8.280 nan 0.000 0.534 250 I N -0.349 120.274 120.570 0.087 0.000 2.052 250 I HA -0.297 3.874 4.170 0.001 0.000 0.235 250 I C 2.236 178.346 176.117 -0.013 0.000 1.046 250 I CA 1.487 62.798 61.300 0.019 0.000 1.308 250 I CB -1.071 36.937 38.000 0.012 0.000 1.031 250 I HN -0.048 nan 8.210 nan 0.000 0.395 251 R N 0.352 120.858 120.500 0.011 0.000 2.081 251 R HA -0.125 4.215 4.340 0.001 0.000 0.235 251 R C 2.389 178.686 176.300 -0.005 0.000 1.131 251 R CA 1.533 57.632 56.100 -0.002 0.000 0.960 251 R CB -0.592 29.717 30.300 0.015 0.000 0.856 251 R HN 0.603 nan 8.270 nan 0.000 0.436 252 Q N 0.314 120.132 119.800 0.029 0.000 2.030 252 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 252 Q C 2.161 178.150 176.000 -0.018 0.000 0.986 252 Q CA 1.208 57.021 55.803 0.017 0.000 0.843 252 Q CB -0.101 28.665 28.738 0.046 0.000 0.904 252 Q HN 0.258 nan 8.270 nan 0.000 0.420 253 L N 0.913 122.118 121.223 -0.028 0.000 2.056 253 L HA -0.149 4.191 4.340 0.001 0.000 0.207 253 L C 2.253 179.047 176.870 -0.127 0.000 1.078 253 L CA 1.559 56.358 54.840 -0.068 0.000 0.749 253 L CB -0.940 41.071 42.059 -0.080 0.000 0.901 253 L HN 0.267 nan 8.230 nan 0.000 0.433 254 K N -0.246 120.042 120.400 -0.187 0.000 2.074 254 K HA -0.164 4.156 4.320 0.001 0.000 0.209 254 K C 2.211 178.756 176.600 -0.092 0.000 1.048 254 K CA 1.725 57.870 56.287 -0.235 0.000 0.926 254 K CB 0.070 32.467 32.500 -0.173 0.000 0.713 254 K HN 0.234 nan 8.250 nan 0.000 0.444 255 S N 0.556 116.227 115.700 -0.049 0.000 2.368 255 S HA -0.081 4.389 4.470 0.001 0.000 0.224 255 S C 2.023 176.617 174.600 -0.010 0.000 1.029 255 S CA 1.010 59.198 58.200 -0.020 0.000 0.988 255 S CB -0.072 63.118 63.200 -0.017 0.000 0.838 255 S HN 0.050 nan 8.310 nan 0.000 0.462 256 V N 2.458 122.372 119.914 0.001 0.000 2.759 256 V HA -0.117 4.004 4.120 0.001 0.000 0.256 256 V C 2.064 178.251 176.094 0.154 0.000 1.080 256 V CA 0.968 63.295 62.300 0.046 0.000 1.101 256 V CB -0.767 31.113 31.823 0.095 0.000 0.698 256 V HN 0.405 nan 8.190 nan 0.000 0.477 257 I N 0.455 121.082 120.570 0.094 0.000 2.163 257 I HA -0.187 3.983 4.170 0.001 0.000 0.240 257 I C 2.413 178.609 176.117 0.132 0.000 1.081 257 I CA 1.681 63.055 61.300 0.124 0.000 1.353 257 I CB -1.171 36.845 38.000 0.026 0.000 1.054 257 I HN 0.343 nan 8.210 nan 0.000 0.407 258 K N 0.741 121.185 120.400 0.073 0.000 2.097 258 K HA -0.216 4.104 4.320 0.001 0.000 0.206 258 K C 2.103 178.725 176.600 0.036 0.000 1.049 258 K CA 1.267 57.590 56.287 0.059 0.000 0.933 258 K CB -0.179 32.344 32.500 0.038 0.000 0.717 258 K HN 0.265 nan 8.250 nan 0.000 0.442 259 K N 0.605 121.004 120.400 -0.001 0.000 2.032 259 K HA -0.196 4.125 4.320 0.001 0.000 0.209 259 K C 1.849 178.385 176.600 -0.107 0.000 1.048 259 K CA 1.564 57.798 56.287 -0.089 0.000 0.927 259 K CB -0.170 32.226 32.500 -0.174 0.000 0.712 259 K HN 0.160 nan 8.250 nan 0.000 0.441 260 Y N 0.634 120.930 120.300 -0.006 0.000 2.263 260 Y HA -0.053 4.498 4.550 0.001 0.000 0.292 260 Y C 2.454 178.356 175.900 0.004 0.000 1.130 260 Y CA 1.157 59.254 58.100 -0.005 0.000 1.179 260 Y CB 0.115 38.570 38.460 -0.008 0.000 0.998 260 Y HN 0.047 nan 8.280 nan 0.000 0.532 261 R N 0.146 120.746 120.500 0.167 0.000 2.159 261 R HA -0.180 4.160 4.340 0.001 0.000 0.237 261 R C 1.845 178.186 176.300 0.069 0.000 1.131 261 R CA 1.691 57.855 56.100 0.107 0.000 0.982 261 R CB -0.178 30.177 30.300 0.092 0.000 0.868 261 R HN 0.514 nan 8.270 nan 0.000 0.453 262 E N 0.032 120.259 120.200 0.045 0.000 2.086 262 E HA -0.158 4.192 4.350 0.001 0.000 0.190 262 E C 1.772 178.380 176.600 0.014 0.000 0.975 262 E CA 0.586 56.997 56.400 0.019 0.000 0.813 262 E CB 0.084 29.782 29.700 -0.004 0.000 0.768 262 E HN 0.331 nan 8.360 nan 0.000 0.457 263 E N 0.239 120.443 120.200 0.007 0.000 2.268 263 E HA -0.104 4.247 4.350 0.001 0.000 0.195 263 E C 0.321 176.950 176.600 0.049 0.000 0.995 263 E CA 0.686 57.089 56.400 0.005 0.000 0.836 263 E CB 0.259 29.931 29.700 -0.047 0.000 0.763 263 E HN 0.120 nan 8.360 nan 0.000 0.491 264 M N 0.213 119.860 119.600 0.078 0.000 2.389 264 M HA 0.239 4.720 4.480 0.001 0.000 0.206 264 M C -2.318 174.014 176.300 0.053 0.000 0.976 264 M CA -1.534 53.808 55.300 0.071 0.000 0.648 264 M CB 1.849 34.509 32.600 0.100 0.000 1.474 264 M HN -0.169 nan 8.290 nan 0.000 0.398 265 P HA -0.175 nan 4.420 nan 0.000 0.219 265 P C 0.753 178.068 177.300 0.025 0.000 1.146 265 P CA 1.330 64.448 63.100 0.030 0.000 0.808 265 P CB 0.024 31.737 31.700 0.021 0.000 0.779 266 D N -1.357 119.056 120.400 0.022 0.000 2.347 266 D HA -0.023 4.617 4.640 0.001 0.000 0.213 266 D C 0.309 176.618 176.300 0.015 0.000 0.985 266 D CA 0.450 54.459 54.000 0.016 0.000 0.879 266 D CB -0.284 40.522 40.800 0.010 0.000 0.919 266 D HN 0.030 nan 8.370 nan 0.000 0.526 267 V N 1.127 121.053 119.914 0.021 0.000 2.394 267 V HA 0.173 4.293 4.120 0.001 0.000 0.282 267 V C 0.129 176.240 176.094 0.027 0.000 1.031 267 V CA -0.971 61.340 62.300 0.018 0.000 0.881 267 V CB 1.621 33.452 31.823 0.013 0.000 0.982 267 V HN 0.061 nan 8.190 nan 0.000 0.451 268 E N 5.063 125.277 120.200 0.023 0.000 2.229 268 E HA 0.486 4.836 4.350 0.001 0.000 0.283 268 E C -1.130 175.493 176.600 0.039 0.000 1.030 268 E CA -0.415 56.005 56.400 0.034 0.000 0.836 268 E CB 0.853 30.570 29.700 0.029 0.000 1.068 268 E HN 0.641 nan 8.360 nan 0.000 0.401 269 I N 6.631 127.238 120.570 0.061 0.000 2.411 269 I HA 0.287 4.458 4.170 0.001 0.000 0.284 269 I C -0.529 175.663 176.117 0.125 0.000 1.012 269 I CA -0.565 60.780 61.300 0.075 0.000 1.119 269 I CB 0.899 38.945 38.000 0.076 0.000 1.261 269 I HN 0.435 nan 8.210 nan 0.000 0.448 270 L N 6.336 127.628 121.223 0.114 0.000 2.271 270 L HA 0.674 5.014 4.340 0.001 0.000 0.265 270 L C -1.101 175.850 176.870 0.135 0.000 1.013 270 L CA -1.074 53.837 54.840 0.118 0.000 0.820 270 L CB 1.958 44.101 42.059 0.140 0.000 1.352 270 L HN 0.488 nan 8.230 nan 0.000 0.443 271 Y N -1.643 118.685 120.300 0.047 0.000 2.581 271 Y HA 0.627 5.177 4.550 0.001 0.000 0.337 271 Y C -1.180 174.647 175.900 -0.122 0.000 1.108 271 Y CA -1.431 56.629 58.100 -0.067 0.000 1.033 271 Y CB 1.275 39.728 38.460 -0.011 0.000 1.318 271 Y HN 0.319 nan 8.280 nan 0.000 0.459 272 M N 3.751 123.241 119.600 -0.183 0.000 2.108 272 M HA 0.172 4.653 4.480 0.001 0.000 0.354 272 M C -0.679 175.654 176.300 0.054 0.000 1.229 272 M CA -0.151 55.009 55.300 -0.234 0.000 1.081 272 M CB 0.651 33.014 32.600 -0.396 0.000 1.606 272 M HN 0.701 nan 8.290 nan 0.000 0.467 273 D N 5.545 126.022 120.400 0.129 0.000 2.383 273 D HA 0.131 4.772 4.640 0.001 0.000 0.252 273 D C -1.853 174.445 176.300 -0.003 0.000 1.166 273 D CA -1.630 52.487 54.000 0.195 0.000 0.879 273 D CB 1.543 42.480 40.800 0.228 0.000 1.164 273 D HN 0.280 nan 8.370 nan 0.000 0.462 274 P HA -0.025 nan 4.420 nan 0.000 0.229 274 P C 0.590 177.903 177.300 0.021 0.000 1.150 274 P CA 0.851 63.859 63.100 -0.154 0.000 0.765 274 P CB 0.276 31.912 31.700 -0.107 0.000 0.783 275 R N -0.819 119.741 120.500 0.098 0.000 2.365 275 R HA 0.174 4.514 4.340 0.001 0.000 0.223 275 R C 0.595 177.038 176.300 0.238 0.000 0.899 275 R CA 0.241 56.439 56.100 0.162 0.000 1.059 275 R CB 0.259 30.610 30.300 0.085 0.000 1.086 275 R HN 0.287 nan 8.270 nan 0.000 0.522 276 K N -0.844 119.713 120.400 0.262 0.000 2.536 276 K HA 0.339 4.659 4.320 0.001 0.000 0.269 276 K C -0.747 176.043 176.600 0.317 0.000 0.965 276 K CA -0.915 55.527 56.287 0.258 0.000 0.860 276 K CB 1.935 34.522 32.500 0.145 0.000 1.423 276 K HN -0.290 nan 8.250 nan 0.000 0.438 277 V N 2.215 122.303 119.914 0.291 0.000 2.599 277 V HA 0.056 4.176 4.120 0.001 0.000 0.300 277 V C -0.235 175.966 176.094 0.178 0.000 1.034 277 V CA 0.015 62.473 62.300 0.262 0.000 1.115 277 V CB -0.285 31.666 31.823 0.213 0.000 0.934 277 V HN 0.651 nan 8.190 nan 0.000 0.485 278 F N 4.852 124.782 119.950 -0.032 0.000 2.404 278 F HA 0.565 5.092 4.527 0.001 0.000 0.339 278 F C 0.296 176.080 175.800 -0.027 0.000 1.105 278 F CA -0.229 57.731 58.000 -0.068 0.000 1.087 278 F CB 0.993 39.914 39.000 -0.131 0.000 1.143 278 F HN 0.560 nan 8.300 nan 0.000 0.491 279 E N 7.026 126.772 120.200 -0.757 0.000 2.314 279 E HA 0.446 4.796 4.350 0.001 0.000 0.272 279 E C -1.083 175.071 176.600 -0.745 0.000 0.884 279 E CA -0.886 55.212 56.400 -0.503 0.000 0.753 279 E CB 2.780 32.343 29.700 -0.227 0.000 1.213 279 E HN 0.744 nan 8.360 nan 0.000 0.432 280 M N 0.000 119.373 119.600 -0.378 0.000 2.572 280 M HA 0.000 4.480 4.480 0.001 0.000 0.227 280 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 280 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 280 M HN 0.000 nan 8.290 nan 0.000 0.411