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 2vvi_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHMSAIKPDM KINLRMEGNV NGHHFVIDGD GTGKPFEGKQ SMDLEVKEGG DATA SEQUENCE PLPFAFDILT TAFXXXNRVF AEYPDHIQDY FKQSFPKGYS WERSLTFEDG DATA SEQUENCE GICIARNDIT MEGDTFYNKV RFHGVNFPAN GPVMQKKTLK WEPSTEKMYV DATA SEQUENCE RDGVLTGDIT MALLLEGNAH YRCDSRTTYK AKEKGVKLPG YHLVDHCIEI DATA SEQUENCE LSHDKDYNKV KLYEHAVAHS GLPDN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.426 175.328 0.163 0.000 0.993 -1 H CA 0.000 56.096 56.048 0.080 0.000 1.023 -1 H CB 0.000 29.820 29.762 0.097 0.000 1.292 0 H N 0.583 119.533 119.070 -0.200 0.000 2.967 0 H HA 0.341 4.954 4.556 0.095 0.000 0.318 0 H C -1.261 174.030 175.328 -0.062 0.000 1.375 0 H CA -0.921 55.002 56.048 -0.209 0.000 1.132 0 H CB 0.861 30.427 29.762 -0.327 0.000 1.848 0 H HN 0.084 nan 8.280 nan 0.000 0.524 1 M N 2.010 121.543 119.600 -0.112 0.000 2.188 1 M HA 0.105 4.642 4.480 0.095 0.000 0.354 1 M C 1.321 177.546 176.300 -0.125 0.000 1.342 1 M CA 0.038 55.273 55.300 -0.107 0.000 1.117 1 M CB 1.472 34.069 32.600 -0.005 0.000 1.670 1 M HN 0.756 nan 8.290 nan 0.000 0.466 2 S N 2.325 117.955 115.700 -0.116 0.000 2.436 2 S HA 0.091 4.618 4.470 0.095 0.000 0.228 2 S C 1.327 175.987 174.600 0.099 0.000 1.014 2 S CA 0.343 58.537 58.200 -0.011 0.000 0.950 2 S CB -0.213 62.999 63.200 0.021 0.000 0.784 2 S HN 1.048 nan 8.310 nan 0.000 0.504 3 A N 0.485 123.344 122.820 0.066 0.000 2.979 3 A HA -0.161 4.216 4.320 0.095 0.000 0.260 3 A C 0.310 177.898 177.584 0.008 0.000 1.282 3 A CA 0.976 53.044 52.037 0.051 0.000 0.971 3 A CB -2.667 16.372 19.000 0.064 0.000 1.124 3 A HN 0.658 nan 8.150 nan 0.000 0.826 4 I N 0.666 121.245 120.570 0.016 0.000 2.396 4 I HA 0.157 4.384 4.170 0.095 0.000 0.289 4 I C 0.759 176.900 176.117 0.041 0.000 1.056 4 I CA 0.119 61.377 61.300 -0.070 0.000 1.365 4 I CB 0.784 38.695 38.000 -0.149 0.000 1.407 4 I HN 0.269 nan 8.210 nan 0.000 0.509 5 K N 7.653 128.042 120.400 -0.018 0.000 2.087 5 K HA 0.317 4.694 4.320 0.095 0.000 0.255 5 K C -1.742 174.953 176.600 0.158 0.000 0.988 5 K CA -1.432 54.910 56.287 0.091 0.000 0.915 5 K CB 0.544 33.056 32.500 0.020 0.000 1.043 5 K HN 0.224 nan 8.250 nan 0.000 0.457 6 P HA -0.129 nan 4.420 nan 0.000 0.220 6 P C -0.698 176.714 177.300 0.187 0.000 1.148 6 P CA 1.330 64.626 63.100 0.328 0.000 0.803 6 P CB 0.307 32.151 31.700 0.241 0.000 0.782 7 D N -0.384 120.090 120.400 0.123 0.000 2.549 7 D HA 0.302 4.999 4.640 0.095 0.000 0.251 7 D C -0.128 176.217 176.300 0.075 0.000 1.153 7 D CA -0.118 53.947 54.000 0.107 0.000 0.861 7 D CB 1.407 42.256 40.800 0.082 0.000 1.207 7 D HN -0.104 nan 8.370 nan 0.000 0.543 8 M N 1.191 120.865 119.600 0.124 0.000 2.602 8 M HA 0.366 4.903 4.480 0.095 0.000 0.312 8 M C -0.030 176.341 176.300 0.119 0.000 1.181 8 M CA -0.646 54.703 55.300 0.082 0.000 0.910 8 M CB 2.737 35.408 32.600 0.119 0.000 1.723 8 M HN -0.030 nan 8.290 nan 0.000 0.459 9 K N 1.658 122.076 120.400 0.029 0.000 2.098 9 K HA 0.787 5.164 4.320 0.095 0.000 0.258 9 K C -0.875 175.756 176.600 0.052 0.000 0.973 9 K CA -0.523 55.776 56.287 0.020 0.000 0.898 9 K CB 1.655 34.134 32.500 -0.035 0.000 1.057 9 K HN 0.550 nan 8.250 nan 0.000 0.447 10 I N 1.564 122.156 120.570 0.036 0.000 2.447 10 I HA 0.206 4.433 4.170 0.095 0.000 0.287 10 I C -0.548 175.551 176.117 -0.030 0.000 1.023 10 I CA -0.750 60.586 61.300 0.060 0.000 1.083 10 I CB 1.627 39.675 38.000 0.081 0.000 1.245 10 I HN 0.536 nan 8.210 nan 0.000 0.434 11 N N 7.799 126.430 118.700 -0.114 0.000 2.372 11 N HA 0.633 5.430 4.740 0.095 0.000 0.291 11 N C -1.831 173.715 175.510 0.061 0.000 1.024 11 N CA -0.396 52.614 53.050 -0.067 0.000 0.873 11 N CB 2.472 40.852 38.487 -0.179 0.000 1.206 11 N HN 0.626 nan 8.380 nan 0.000 0.486 12 L N 2.793 124.084 121.223 0.114 0.000 2.455 12 L HA 0.548 4.945 4.340 0.095 0.000 0.264 12 L C -1.268 175.711 176.870 0.181 0.000 0.968 12 L CA -0.754 54.189 54.840 0.171 0.000 0.827 12 L CB 1.999 44.187 42.059 0.215 0.000 1.317 12 L HN 0.556 nan 8.230 nan 0.000 0.407 13 R N 5.395 126.005 120.500 0.182 0.000 2.513 13 R HA 0.568 4.965 4.340 0.095 0.000 0.301 13 R C -1.472 174.932 176.300 0.173 0.000 0.968 13 R CA -0.624 55.580 56.100 0.174 0.000 0.872 13 R CB 1.749 32.130 30.300 0.136 0.000 1.177 13 R HN 0.796 nan 8.270 nan 0.000 0.444 14 M N 3.542 123.276 119.600 0.224 0.000 2.294 14 M HA 0.381 4.918 4.480 0.095 0.000 0.335 14 M C -1.201 175.163 176.300 0.106 0.000 1.079 14 M CA -0.290 55.115 55.300 0.175 0.000 0.982 14 M CB 1.652 34.395 32.600 0.238 0.000 1.651 14 M HN 0.615 nan 8.290 nan 0.000 0.437 15 E N 2.690 122.884 120.200 -0.010 0.000 2.222 15 E HA 0.761 5.168 4.350 0.095 0.000 0.267 15 E C -0.703 175.654 176.600 -0.404 0.000 0.884 15 E CA -0.603 55.693 56.400 -0.173 0.000 0.764 15 E CB 2.542 32.207 29.700 -0.057 0.000 1.169 15 E HN 0.967 nan 8.360 nan 0.000 0.413 16 G N 1.845 110.085 108.800 -0.934 0.000 2.489 16 G HA2 0.258 4.275 3.960 0.095 0.000 0.305 16 G HA3 0.258 4.275 3.960 0.095 0.000 0.305 16 G C -1.596 172.547 174.900 -1.262 0.000 1.311 16 G CA -0.545 43.858 45.100 -1.161 0.000 0.813 16 G HN 0.364 nan 8.290 nan 0.000 0.480 17 N N -0.485 117.794 118.700 -0.701 0.000 2.542 17 N HA 0.446 5.243 4.740 0.095 0.000 0.288 17 N C -1.779 173.819 175.510 0.148 0.000 1.115 17 N CA -0.166 52.812 53.050 -0.120 0.000 0.924 17 N CB 2.207 40.743 38.487 0.082 0.000 1.526 17 N HN 0.388 nan 8.380 nan 0.000 0.515 18 V N 3.645 123.738 119.914 0.298 0.000 2.495 18 V HA 0.362 4.539 4.120 0.095 0.000 0.298 18 V C 0.346 176.555 176.094 0.192 0.000 1.031 18 V CA -0.629 61.751 62.300 0.134 0.000 0.871 18 V CB 1.294 32.861 31.823 -0.426 0.000 0.988 18 V HN 0.802 nan 8.190 nan 0.000 0.432 19 N N 3.728 122.533 118.700 0.176 0.000 2.710 19 N HA -0.221 4.576 4.740 0.095 0.000 0.249 19 N C 1.104 176.546 175.510 -0.113 0.000 1.059 19 N CA 1.797 54.919 53.050 0.119 0.000 0.720 19 N CB -0.960 37.673 38.487 0.243 0.000 0.983 19 N HN 1.476 nan 8.380 nan 0.000 0.544 20 G N -2.021 106.740 108.800 -0.065 0.000 2.176 20 G HA2 -0.315 3.702 3.960 0.095 0.000 0.253 20 G HA3 -0.315 3.702 3.960 0.095 0.000 0.253 20 G C -0.341 174.479 174.900 -0.134 0.000 0.979 20 G CA 0.365 45.387 45.100 -0.130 0.000 0.641 20 G HN 0.670 nan 8.290 nan 0.000 0.530 21 H N 0.266 119.464 119.070 0.215 0.000 2.594 21 H HA 0.447 5.060 4.556 0.095 0.000 0.304 21 H C 0.281 175.826 175.328 0.362 0.000 1.068 21 H CA -0.339 55.883 56.048 0.290 0.000 1.308 21 H CB 0.818 30.790 29.762 0.351 0.000 1.409 21 H HN 0.498 nan 8.280 nan 0.000 0.460 22 H N 4.215 123.453 119.070 0.281 0.000 2.582 22 H HA 0.353 4.966 4.556 0.096 0.000 0.345 22 H C -0.857 174.620 175.328 0.249 0.000 1.104 22 H CA -0.472 55.648 56.048 0.120 0.000 1.390 22 H CB 0.290 30.084 29.762 0.053 0.000 1.461 22 H HN 0.497 nan 8.280 nan 0.000 0.551 23 F N 1.726 121.380 119.950 -0.494 0.000 2.654 23 F HA 0.602 5.187 4.527 0.097 0.000 0.308 23 F C -2.142 173.441 175.800 -0.362 0.000 1.108 23 F CA -1.210 56.623 58.000 -0.279 0.000 0.957 23 F CB 0.619 39.611 39.000 -0.014 0.000 1.309 23 F HN 0.298 nan 8.300 nan 0.000 0.446 24 V N 3.335 123.287 119.914 0.064 0.000 2.588 24 V HA 0.608 4.785 4.120 0.095 0.000 0.304 24 V C -0.510 175.719 176.094 0.225 0.000 1.042 24 V CA -0.696 61.662 62.300 0.097 0.000 0.877 24 V CB 1.843 33.712 31.823 0.076 0.000 0.996 24 V HN 0.741 nan 8.190 nan 0.000 0.425 25 I N 3.327 124.062 120.570 0.275 0.000 2.499 25 I HA 0.489 4.716 4.170 0.095 0.000 0.288 25 I C -1.163 175.096 176.117 0.237 0.000 1.048 25 I CA -0.554 60.913 61.300 0.279 0.000 1.062 25 I CB 2.234 40.481 38.000 0.412 0.000 1.238 25 I HN 0.449 nan 8.210 nan 0.000 0.426 26 D N 4.263 124.750 120.400 0.146 0.000 2.175 26 D HA 0.643 5.340 4.640 0.095 0.000 0.248 26 D C -0.001 176.331 176.300 0.054 0.000 1.047 26 D CA -0.010 54.057 54.000 0.112 0.000 0.883 26 D CB 2.279 43.130 40.800 0.085 0.000 1.180 26 D HN 0.723 nan 8.370 nan 0.000 0.438 27 G N 0.364 109.199 108.800 0.058 0.000 2.617 27 G HA2 0.470 4.487 3.960 0.095 0.000 0.306 27 G HA3 0.470 4.487 3.960 0.095 0.000 0.306 27 G C -1.511 173.399 174.900 0.015 0.000 1.360 27 G CA -0.521 44.578 45.100 -0.002 0.000 0.983 27 G HN 0.282 nan 8.290 nan 0.000 0.496 28 D N 0.340 120.733 120.400 -0.012 0.000 2.686 28 D HA 0.652 5.349 4.640 0.095 0.000 0.249 28 D C 0.239 176.526 176.300 -0.022 0.000 1.260 28 D CA -0.053 53.942 54.000 -0.008 0.000 0.910 28 D CB 1.688 42.486 40.800 -0.003 0.000 1.323 28 D HN 0.717 nan 8.370 nan 0.000 0.561 29 G N 0.937 109.724 108.800 -0.022 0.000 2.870 29 G HA2 0.770 4.787 3.960 0.095 0.000 0.299 29 G HA3 0.770 4.787 3.960 0.095 0.000 0.299 29 G C -1.045 173.839 174.900 -0.026 0.000 1.324 29 G CA -0.456 44.624 45.100 -0.034 0.000 0.808 29 G HN 0.578 nan 8.290 nan 0.000 0.535 30 T N -3.528 111.001 114.554 -0.042 0.000 2.868 30 T HA 0.832 5.239 4.350 0.095 0.000 0.306 30 T C -0.240 174.418 174.700 -0.070 0.000 1.224 30 T CA -0.028 62.066 62.100 -0.010 0.000 1.012 30 T CB 1.889 70.766 68.868 0.015 0.000 1.221 30 T HN 2.017 nan 8.240 nan 0.000 0.499 31 G N 0.317 109.137 108.800 0.033 0.000 2.623 31 G HA2 0.608 4.625 3.960 0.095 0.000 0.290 31 G HA3 0.608 4.625 3.960 0.095 0.000 0.290 31 G C -1.911 173.193 174.900 0.340 0.000 1.437 31 G CA -1.089 44.037 45.100 0.042 0.000 0.798 31 G HN 0.742 nan 8.290 nan 0.000 0.488 32 K N 1.699 122.304 120.400 0.342 0.000 2.478 32 K HA 0.281 4.658 4.320 0.095 0.000 0.236 32 K C -1.942 174.818 176.600 0.267 0.000 1.021 32 K CA -1.681 54.773 56.287 0.278 0.000 1.010 32 K CB 2.727 35.348 32.500 0.202 0.000 1.331 32 K HN 0.076 nan 8.250 nan 0.000 0.470 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.545 177.694 177.300 -0.251 0.000 1.154 33 P CA 1.447 64.346 63.100 -0.335 0.000 0.865 33 P CB 0.113 31.367 31.700 -0.744 0.000 0.789 34 F N -0.789 119.216 119.950 0.091 0.000 2.661 34 F HA 0.016 4.600 4.527 0.095 0.000 0.298 34 F C 1.955 177.828 175.800 0.122 0.000 1.137 34 F CA 0.741 58.797 58.000 0.093 0.000 1.454 34 F CB -0.527 38.514 39.000 0.069 0.000 1.103 34 F HN -0.028 nan 8.300 nan 0.000 0.577 35 E N -0.187 120.176 120.200 0.272 0.000 2.474 35 E HA 0.148 4.555 4.350 0.095 0.000 0.195 35 E C 1.442 178.202 176.600 0.266 0.000 1.039 35 E CA 0.327 56.868 56.400 0.235 0.000 0.881 35 E CB 0.264 30.072 29.700 0.181 0.000 0.970 35 E HN 0.327 nan 8.360 nan 0.000 0.486 36 G N 2.567 111.522 108.800 0.257 0.000 2.273 36 G HA2 -0.312 3.705 3.960 0.095 0.000 0.280 36 G HA3 -0.312 3.705 3.960 0.095 0.000 0.280 36 G C -0.215 174.879 174.900 0.323 0.000 1.047 36 G CA 0.688 45.957 45.100 0.282 0.000 0.869 36 G HN 0.127 nan 8.290 nan 0.000 0.502 37 K N -0.246 120.307 120.400 0.256 0.000 2.422 37 K HA 0.654 5.031 4.320 0.095 0.000 0.251 37 K C -0.038 176.555 176.600 -0.011 0.000 0.933 37 K CA -0.777 55.566 56.287 0.093 0.000 0.798 37 K CB 1.920 34.489 32.500 0.115 0.000 1.238 37 K HN 0.541 nan 8.250 nan 0.000 0.428 38 Q N 0.121 119.791 119.800 -0.217 0.000 2.391 38 Q HA 0.601 4.998 4.340 0.095 0.000 0.279 38 Q C -1.442 174.472 176.000 -0.143 0.000 1.028 38 Q CA -0.948 54.642 55.803 -0.355 0.000 0.836 38 Q CB 2.180 30.379 28.738 -0.898 0.000 1.414 38 Q HN 0.398 nan 8.270 nan 0.000 0.397 39 S N 1.776 117.432 115.700 -0.073 0.000 2.548 39 S HA 0.819 5.346 4.470 0.095 0.000 0.286 39 S C -1.281 173.301 174.600 -0.031 0.000 1.098 39 S CA -0.773 57.452 58.200 0.042 0.000 0.930 39 S CB 1.725 64.986 63.200 0.101 0.000 1.070 39 S HN 0.698 nan 8.310 nan 0.000 0.480 40 M N 2.215 121.807 119.600 -0.013 0.000 2.371 40 M HA 0.418 4.955 4.480 0.095 0.000 0.287 40 M C -2.251 174.016 176.300 -0.054 0.000 1.149 40 M CA -0.450 54.825 55.300 -0.042 0.000 0.929 40 M CB 1.777 34.346 32.600 -0.051 0.000 1.683 40 M HN 0.451 nan 8.290 nan 0.000 0.470 41 D N 5.471 125.834 120.400 -0.062 0.000 2.274 41 D HA 0.474 5.171 4.640 0.095 0.000 0.239 41 D C -1.052 175.187 176.300 -0.101 0.000 1.104 41 D CA -0.027 53.927 54.000 -0.076 0.000 0.840 41 D CB 1.536 42.303 40.800 -0.056 0.000 1.100 41 D HN 0.529 nan 8.370 nan 0.000 0.477 42 L N 1.792 122.931 121.223 -0.141 0.000 2.325 42 L HA 0.431 4.828 4.340 0.095 0.000 0.278 42 L C 0.270 177.089 176.870 -0.085 0.000 1.023 42 L CA -0.590 54.153 54.840 -0.162 0.000 0.811 42 L CB 1.824 43.715 42.059 -0.281 0.000 1.249 42 L HN 0.265 nan 8.230 nan 0.000 0.431 43 E N 1.874 122.058 120.200 -0.026 0.000 2.241 43 E HA 0.363 4.770 4.350 0.095 0.000 0.263 43 E C -1.427 175.214 176.600 0.070 0.000 0.882 43 E CA -0.740 55.666 56.400 0.011 0.000 0.769 43 E CB 2.047 31.751 29.700 0.006 0.000 1.185 43 E HN 0.307 nan 8.360 nan 0.000 0.415 44 V N 6.070 126.038 119.914 0.089 0.000 2.450 44 V HA 0.019 4.196 4.120 0.095 0.000 0.281 44 V C 1.037 177.187 176.094 0.093 0.000 1.019 44 V CA 0.211 62.581 62.300 0.118 0.000 1.062 44 V CB 0.803 32.688 31.823 0.103 0.000 0.979 44 V HN 0.708 nan 8.190 nan 0.000 0.477 45 K N 2.961 123.428 120.400 0.111 0.000 2.313 45 K HA 0.289 4.666 4.320 0.095 0.000 0.197 45 K C 0.394 177.055 176.600 0.102 0.000 1.061 45 K CA 0.491 56.835 56.287 0.094 0.000 0.980 45 K CB 0.764 33.321 32.500 0.095 0.000 0.888 45 K HN 0.711 nan 8.250 nan 0.000 0.502 46 E N -0.781 119.494 120.200 0.124 0.000 2.308 46 E HA 0.398 4.805 4.350 0.095 0.000 0.275 46 E C -0.374 176.325 176.600 0.165 0.000 0.890 46 E CA -0.290 56.195 56.400 0.141 0.000 0.754 46 E CB 2.120 31.920 29.700 0.167 0.000 1.207 46 E HN 0.212 nan 8.360 nan 0.000 0.426 47 G N 1.874 110.773 108.800 0.166 0.000 2.141 47 G HA2 -0.212 3.805 3.960 0.095 0.000 0.231 47 G HA3 -0.212 3.805 3.960 0.095 0.000 0.231 47 G C 0.402 175.366 174.900 0.107 0.000 0.984 47 G CA -0.275 44.937 45.100 0.186 0.000 0.660 47 G HN 0.726 nan 8.290 nan 0.000 0.525 48 G N 0.470 109.314 108.800 0.073 0.000 2.444 48 G HA2 0.658 4.675 3.960 0.095 0.000 0.268 48 G HA3 0.658 4.675 3.960 0.095 0.000 0.268 48 G C -1.313 173.595 174.900 0.014 0.000 1.203 48 G CA -0.444 44.670 45.100 0.023 0.000 0.835 48 G HN 0.313 nan 8.290 nan 0.000 0.543 49 P HA 0.232 nan 4.420 nan 0.000 0.280 49 P C 0.083 177.310 177.300 -0.122 0.000 1.244 49 P CA -0.465 62.605 63.100 -0.051 0.000 0.784 49 P CB 1.216 32.890 31.700 -0.043 0.000 0.913 50 L N 5.531 126.627 121.223 -0.212 0.000 2.559 50 L HA 0.019 4.416 4.340 0.095 0.000 0.274 50 L C -0.963 175.616 176.870 -0.485 0.000 1.205 50 L CA -0.998 53.560 54.840 -0.470 0.000 0.907 50 L CB -0.003 41.555 42.059 -0.835 0.000 1.153 50 L HN 0.328 nan 8.230 nan 0.000 0.490 51 P HA 0.042 nan 4.420 nan 0.000 0.257 51 P C -0.519 176.653 177.300 -0.213 0.000 1.281 51 P CA 0.324 63.239 63.100 -0.308 0.000 0.826 51 P CB -0.072 31.384 31.700 -0.407 0.000 1.237 52 F N -2.022 117.761 119.950 -0.279 0.000 2.640 52 F HA 0.827 5.408 4.527 0.091 0.000 0.324 52 F C -0.263 175.320 175.800 -0.361 0.000 1.077 52 F CA -2.390 55.419 58.000 -0.319 0.000 0.965 52 F CB 0.330 39.126 39.000 -0.340 0.000 1.351 52 F HN -0.236 nan 8.300 nan 0.000 0.487 53 A N 1.477 124.183 122.820 -0.190 0.000 2.545 53 A HA 0.111 4.488 4.320 0.095 0.000 0.253 53 A C 0.604 178.034 177.584 -0.258 0.000 1.074 53 A CA -0.179 51.679 52.037 -0.300 0.000 0.760 53 A CB -0.860 17.962 19.000 -0.296 0.000 1.005 53 A HN 0.929 nan 8.150 nan 0.000 0.506 54 F N 1.880 121.482 119.950 -0.579 0.000 2.202 54 F HA -0.190 4.390 4.527 0.088 0.000 0.301 54 F C 1.645 177.348 175.800 -0.161 0.000 1.082 54 F CA 2.286 60.030 58.000 -0.427 0.000 1.313 54 F CB 0.149 38.827 39.000 -0.537 0.000 1.024 54 F HN 0.711 nan 8.300 nan 0.000 0.495 55 D N 0.784 121.177 120.400 -0.012 0.000 2.271 55 D HA -0.223 4.474 4.640 0.095 0.000 0.207 55 D C 2.258 178.671 176.300 0.189 0.000 0.983 55 D CA 1.768 55.789 54.000 0.036 0.000 0.878 55 D CB -0.516 40.118 40.800 -0.277 0.000 0.920 55 D HN 0.578 nan 8.370 nan 0.000 0.479 56 I N -2.204 118.419 120.570 0.088 0.000 2.614 56 I HA -0.134 4.093 4.170 0.095 0.000 0.258 56 I C 1.829 178.103 176.117 0.263 0.000 1.189 56 I CA 0.938 62.437 61.300 0.331 0.000 1.462 56 I CB -0.262 37.815 38.000 0.128 0.000 1.092 56 I HN -0.106 nan 8.210 nan 0.000 0.442 57 L N 1.181 122.323 121.223 -0.135 0.000 2.477 57 L HA 0.048 4.445 4.340 0.095 0.000 0.220 57 L C 2.685 179.447 176.870 -0.179 0.000 1.106 57 L CA 0.968 55.485 54.840 -0.537 0.000 0.851 57 L CB -0.667 40.869 42.059 -0.872 0.000 0.994 57 L HN 0.378 nan 8.230 nan 0.000 0.462 58 T N -3.730 110.966 114.554 0.235 0.000 2.951 58 T HA -0.170 4.237 4.350 0.095 0.000 0.268 58 T C 1.952 176.817 174.700 0.275 0.000 1.073 58 T CA 1.486 63.850 62.100 0.439 0.000 1.134 58 T CB -0.707 68.502 68.868 0.568 0.000 0.884 58 T HN 0.414 nan 8.240 nan 0.000 0.479 59 T N -0.016 114.617 114.554 0.132 0.000 2.962 59 T HA 0.226 4.633 4.350 0.095 0.000 0.270 59 T C 2.177 176.888 174.700 0.018 0.000 1.088 59 T CA 0.840 62.913 62.100 -0.045 0.000 1.127 59 T CB -0.630 68.073 68.868 -0.274 0.000 0.883 59 T HN 0.506 nan 8.240 nan 0.000 0.493 60 A N 0.427 123.301 122.820 0.089 0.000 1.970 60 A HA 0.365 4.742 4.320 0.095 0.000 0.216 60 A C 0.857 178.542 177.584 0.167 0.000 1.170 60 A CA -0.017 52.153 52.037 0.222 0.000 0.645 60 A CB -0.602 18.531 19.000 0.222 0.000 0.816 60 A HN 0.548 nan 8.150 nan 0.000 0.447 66 R N 1.949 122.370 120.500 -0.133 0.000 2.323 66 R HA 0.096 4.493 4.340 0.095 0.000 0.198 66 R C 1.076 177.122 176.300 -0.424 0.000 0.988 66 R CA 0.197 55.945 56.100 -0.586 0.000 1.041 66 R CB -0.266 29.099 30.300 -1.558 0.000 0.926 66 R HN 0.449 nan 8.270 nan 0.000 0.476 67 V N 0.343 120.119 119.914 -0.231 0.000 2.392 67 V HA -0.217 3.960 4.120 0.095 0.000 0.249 67 V C 1.034 176.868 176.094 -0.433 0.000 1.059 67 V CA 1.481 63.572 62.300 -0.349 0.000 1.051 67 V CB -0.440 30.945 31.823 -0.731 0.000 0.658 67 V HN 0.132 nan 8.190 nan 0.000 0.455 68 F N 0.847 120.715 119.950 -0.136 0.000 2.666 68 F HA 0.549 5.132 4.527 0.094 0.000 0.362 68 F C 0.464 176.241 175.800 -0.040 0.000 1.190 68 F CA 0.308 58.262 58.000 -0.077 0.000 1.328 68 F CB -0.354 38.602 39.000 -0.072 0.000 1.682 68 F HN 0.064 nan 8.300 nan 0.000 0.623 69 A N 0.879 123.759 122.820 0.099 0.000 2.455 69 A HA 0.426 4.803 4.320 0.095 0.000 0.300 69 A C -0.702 176.985 177.584 0.171 0.000 1.040 69 A CA -0.770 51.332 52.037 0.108 0.000 0.697 69 A CB 1.046 20.103 19.000 0.095 0.000 1.265 69 A HN 0.347 nan 8.150 nan 0.000 0.407 70 E N 2.065 122.330 120.200 0.108 0.000 2.070 70 E HA 0.317 4.724 4.350 0.095 0.000 0.282 70 E C -1.500 175.136 176.600 0.060 0.000 1.104 70 E CA -0.024 56.463 56.400 0.145 0.000 0.876 70 E CB 0.294 30.084 29.700 0.149 0.000 1.055 70 E HN 0.545 nan 8.360 nan 0.000 0.401 71 Y N 4.905 125.250 120.300 0.074 0.000 2.326 71 Y HA 0.274 4.883 4.550 0.099 0.000 0.337 71 Y C -1.735 174.181 175.900 0.027 0.000 1.023 71 Y CA -2.042 56.072 58.100 0.022 0.000 1.143 71 Y CB 1.039 39.495 38.460 -0.006 0.000 1.183 71 Y HN 0.556 nan 8.280 nan 0.000 0.485 72 P HA 0.061 nan 4.420 nan 0.000 0.272 72 P C 0.167 177.525 177.300 0.097 0.000 1.240 72 P CA -0.183 62.979 63.100 0.104 0.000 0.791 72 P CB 0.985 32.749 31.700 0.107 0.000 0.978 73 D N -0.347 120.142 120.400 0.148 0.000 2.149 73 D HA -0.180 4.517 4.640 0.095 0.000 0.198 73 D C 1.590 177.958 176.300 0.112 0.000 0.990 73 D CA 1.687 55.758 54.000 0.118 0.000 0.839 73 D CB -0.556 40.313 40.800 0.115 0.000 0.948 73 D HN 0.695 nan 8.370 nan 0.000 0.460 74 H N -0.958 118.143 119.070 0.051 0.000 2.547 74 H HA 0.195 4.808 4.556 0.094 0.000 0.272 74 H C 0.581 175.931 175.328 0.038 0.000 0.989 74 H CA 0.110 56.183 56.048 0.041 0.000 1.214 74 H CB -0.101 29.685 29.762 0.040 0.000 1.389 74 H HN 0.049 nan 8.280 nan 0.000 0.577 75 I N 2.100 122.466 120.570 -0.340 0.000 2.354 75 I HA 0.091 4.318 4.170 0.095 0.000 0.292 75 I C 0.021 176.072 176.117 -0.109 0.000 0.989 75 I CA -1.063 60.088 61.300 -0.249 0.000 1.188 75 I CB 1.662 39.448 38.000 -0.356 0.000 1.342 75 I HN 0.266 nan 8.210 nan 0.000 0.457 76 Q N 5.151 124.873 119.800 -0.130 0.000 2.300 76 Q HA -0.039 4.358 4.340 0.095 0.000 0.280 76 Q C -0.767 175.032 176.000 -0.335 0.000 1.033 76 Q CA 0.491 56.202 55.803 -0.153 0.000 0.903 76 Q CB 0.822 29.504 28.738 -0.094 0.000 1.195 76 Q HN 0.470 nan 8.270 nan 0.000 0.386 77 D N 4.132 124.283 120.400 -0.414 0.000 2.485 77 D HA 0.006 4.703 4.640 0.095 0.000 0.221 77 D C 0.368 176.362 176.300 -0.511 0.000 1.112 77 D CA -0.243 53.299 54.000 -0.764 0.000 0.911 77 D CB -0.006 40.446 40.800 -0.580 0.000 1.019 77 D HN 0.584 nan 8.370 nan 0.000 0.516 78 Y N 3.365 123.212 120.300 -0.755 0.000 2.274 78 Y HA -0.188 4.419 4.550 0.095 0.000 0.290 78 Y C 1.187 176.616 175.900 -0.784 0.000 1.145 78 Y CA 1.645 59.290 58.100 -0.758 0.000 1.203 78 Y CB -0.040 37.838 38.460 -0.970 0.000 0.984 78 Y HN 0.324 nan 8.280 nan 0.000 0.533 79 F N -0.002 119.738 119.950 -0.351 0.000 2.128 79 F HA -0.091 4.495 4.527 0.099 0.000 0.295 79 F C 2.243 177.951 175.800 -0.154 0.000 1.100 79 F CA 1.348 59.095 58.000 -0.420 0.000 1.260 79 F CB -0.536 38.206 39.000 -0.429 0.000 1.009 79 F HN -0.226 nan 8.300 nan 0.000 0.476 80 K N -0.123 120.275 120.400 -0.004 0.000 2.148 80 K HA -0.123 4.254 4.320 0.095 0.000 0.204 80 K C 1.839 178.459 176.600 0.033 0.000 1.050 80 K CA 0.803 57.119 56.287 0.048 0.000 0.942 80 K CB -0.246 32.226 32.500 -0.047 0.000 0.724 80 K HN 0.211 nan 8.250 nan 0.000 0.446 81 Q N 0.306 120.034 119.800 -0.119 0.000 2.472 81 Q HA -0.028 4.369 4.340 0.095 0.000 0.208 81 Q C 1.730 177.702 176.000 -0.047 0.000 0.958 81 Q CA 0.933 56.661 55.803 -0.125 0.000 0.932 81 Q CB 0.273 28.923 28.738 -0.146 0.000 1.007 81 Q HN 0.316 nan 8.270 nan 0.000 0.508 82 S N -1.328 114.269 115.700 -0.172 0.000 2.593 82 S HA 0.132 4.659 4.470 0.095 0.000 0.217 82 S C 0.425 174.877 174.600 -0.247 0.000 0.966 82 S CA -0.360 57.671 58.200 -0.281 0.000 0.914 82 S CB -0.028 62.875 63.200 -0.494 0.000 0.776 82 S HN 0.030 nan 8.310 nan 0.000 0.523 83 F N 2.267 122.284 119.950 0.112 0.000 2.440 83 F HA 0.476 5.059 4.527 0.094 0.000 0.328 83 F C -1.437 174.499 175.800 0.227 0.000 1.070 83 F CA -2.372 55.731 58.000 0.172 0.000 1.011 83 F CB 1.279 40.391 39.000 0.187 0.000 1.226 83 F HN -0.146 nan 8.300 nan 0.000 0.491 84 P HA -0.094 nan 4.420 nan 0.000 0.233 84 P C 1.119 178.592 177.300 0.289 0.000 1.167 84 P CA 1.126 64.456 63.100 0.384 0.000 0.770 84 P CB 0.218 32.056 31.700 0.229 0.000 0.837 85 K N -0.038 120.416 120.400 0.090 0.000 2.097 85 K HA 0.129 4.506 4.320 0.095 0.000 0.205 85 K C 1.007 177.537 176.600 -0.116 0.000 1.050 85 K CA 1.271 57.556 56.287 -0.003 0.000 0.938 85 K CB -0.294 32.183 32.500 -0.038 0.000 0.718 85 K HN 0.221 nan 8.250 nan 0.000 0.442 86 G N -1.291 107.216 108.800 -0.488 0.000 2.434 86 G HA2 -0.077 3.940 3.960 0.095 0.000 0.671 86 G HA3 -0.077 3.940 3.960 0.095 0.000 0.671 86 G C -1.376 173.329 174.900 -0.326 0.000 1.280 86 G CA -0.363 44.276 45.100 -0.767 0.000 0.975 86 G HN 0.357 nan 8.290 nan 0.000 0.510 87 Y N -1.985 118.139 120.300 -0.293 0.000 2.725 87 Y HA 0.876 5.482 4.550 0.093 0.000 0.333 87 Y C -0.144 175.794 175.900 0.064 0.000 1.242 87 Y CA -0.603 57.465 58.100 -0.053 0.000 1.059 87 Y CB 1.070 39.560 38.460 0.050 0.000 1.306 87 Y HN 1.926 nan 8.280 nan 0.000 0.454 88 S N 1.090 116.827 115.700 0.062 0.000 2.569 88 S HA 0.798 5.325 4.470 0.095 0.000 0.280 88 S C -1.538 173.174 174.600 0.186 0.000 1.111 88 S CA -0.704 57.430 58.200 -0.110 0.000 0.887 88 S CB 1.906 65.043 63.200 -0.106 0.000 1.095 88 S HN 1.399 nan 8.310 nan 0.000 0.476 89 W N 0.416 121.732 121.300 0.027 0.000 2.864 89 W HA 0.784 5.507 4.660 0.105 0.000 0.343 89 W C -1.324 175.153 176.519 -0.069 0.000 1.109 89 W CA -0.789 56.561 57.345 0.008 0.000 1.192 89 W CB 0.944 30.410 29.460 0.010 0.000 1.426 89 W HN 0.711 nan 8.180 nan 0.000 0.529 90 E N 1.859 122.248 120.200 0.316 0.000 2.266 90 E HA 0.531 4.938 4.350 0.095 0.000 0.268 90 E C -1.176 175.544 176.600 0.199 0.000 0.879 90 E CA -1.074 55.463 56.400 0.228 0.000 0.762 90 E CB 3.496 33.230 29.700 0.057 0.000 1.199 90 E HN 0.393 nan 8.360 nan 0.000 0.422 91 R N 1.096 121.712 120.500 0.193 0.000 2.651 91 R HA 0.423 4.820 4.340 0.095 0.000 0.278 91 R C -1.484 174.793 176.300 -0.038 0.000 1.010 91 R CA -0.504 55.594 56.100 -0.002 0.000 0.896 91 R CB 1.678 31.917 30.300 -0.102 0.000 1.211 91 R HN 0.637 nan 8.270 nan 0.000 0.456 92 S N 4.281 119.922 115.700 -0.098 0.000 2.482 92 S HA 0.564 5.090 4.470 0.095 0.000 0.303 92 S C -0.583 173.938 174.600 -0.132 0.000 1.091 92 S CA -0.848 57.289 58.200 -0.104 0.000 1.057 92 S CB 1.343 64.487 63.200 -0.094 0.000 1.031 92 S HN 0.486 nan 8.310 nan 0.000 0.485 93 L N 2.875 124.026 121.223 -0.121 0.000 2.342 93 L HA 0.449 4.846 4.340 0.095 0.000 0.276 93 L C -0.548 176.207 176.870 -0.192 0.000 0.997 93 L CA -0.463 54.268 54.840 -0.181 0.000 0.838 93 L CB 1.932 43.956 42.059 -0.059 0.000 1.224 93 L HN 0.746 nan 8.230 nan 0.000 0.416 94 T N 3.153 117.541 114.554 -0.276 0.000 2.821 94 T HA 0.484 4.891 4.350 0.095 0.000 0.307 94 T C -0.227 174.326 174.700 -0.246 0.000 1.034 94 T CA -0.274 61.722 62.100 -0.173 0.000 0.953 94 T CB 0.176 68.975 68.868 -0.114 0.000 0.968 94 T HN 0.058 nan 8.240 nan 0.000 0.462 95 F N 1.947 121.867 119.950 -0.051 0.000 2.370 95 F HA 0.248 4.827 4.527 0.088 0.000 0.324 95 F C 1.964 177.706 175.800 -0.097 0.000 1.116 95 F CA -0.954 56.981 58.000 -0.108 0.000 1.123 95 F CB 0.885 39.894 39.000 0.014 0.000 1.238 95 F HN 0.619 nan 8.300 nan 0.000 0.536 96 E N -0.310 119.905 120.200 0.025 0.000 2.338 96 E HA -0.174 4.233 4.350 0.095 0.000 0.197 96 E C 0.370 177.060 176.600 0.150 0.000 1.007 96 E CA 1.291 57.731 56.400 0.066 0.000 0.849 96 E CB -0.387 29.343 29.700 0.051 0.000 0.774 96 E HN 0.665 nan 8.360 nan 0.000 0.506 97 D N -0.316 120.240 120.400 0.260 0.000 2.388 97 D HA 0.142 4.838 4.640 0.095 0.000 0.221 97 D C 1.203 177.585 176.300 0.137 0.000 1.133 97 D CA 0.229 54.364 54.000 0.225 0.000 0.831 97 D CB 0.518 41.501 40.800 0.304 0.000 0.962 97 D HN 0.309 nan 8.370 nan 0.000 0.502 98 G N -0.655 108.202 108.800 0.094 0.000 2.176 98 G HA2 -0.162 3.855 3.960 0.095 0.000 0.232 98 G HA3 -0.162 3.855 3.960 0.095 0.000 0.232 98 G C 0.675 175.514 174.900 -0.102 0.000 0.986 98 G CA -0.181 44.923 45.100 0.007 0.000 0.643 98 G HN 0.766 nan 8.290 nan 0.000 0.522 99 G N 0.040 108.723 108.800 -0.195 0.000 2.365 99 G HA2 0.508 4.525 3.960 0.095 0.000 0.249 99 G HA3 0.508 4.525 3.960 0.095 0.000 0.249 99 G C -0.117 174.560 174.900 -0.372 0.000 1.288 99 G CA 0.042 44.650 45.100 -0.820 0.000 0.887 99 G HN 0.744 nan 8.290 nan 0.000 0.524 100 I N 1.379 121.723 120.570 -0.377 0.000 2.499 100 I HA 0.262 4.489 4.170 0.095 0.000 0.288 100 I C -0.425 175.656 176.117 -0.059 0.000 1.048 100 I CA -0.647 60.592 61.300 -0.103 0.000 1.062 100 I CB 2.158 40.103 38.000 -0.090 0.000 1.238 100 I HN 0.343 nan 8.210 nan 0.000 0.426 101 C N 6.221 125.543 119.300 0.036 0.000 2.493 101 C HA 0.775 5.292 4.460 0.095 0.000 0.326 101 C C -0.128 174.753 174.990 -0.182 0.000 1.200 101 C CA -0.615 58.345 59.018 -0.096 0.000 1.739 101 C CB 1.277 28.939 27.740 -0.130 0.000 2.300 101 C HN 0.665 nan 8.230 nan 0.000 0.500 102 I N 0.360 120.782 120.570 -0.247 0.000 2.740 102 I HA 1.005 5.232 4.170 0.095 0.000 0.303 102 I C -0.270 175.703 176.117 -0.241 0.000 1.044 102 I CA -0.538 60.656 61.300 -0.176 0.000 1.064 102 I CB 1.711 39.657 38.000 -0.090 0.000 1.249 102 I HN 0.788 nan 8.210 nan 0.000 0.433 103 A N 4.247 127.028 122.820 -0.066 0.000 2.587 103 A HA 0.958 5.335 4.320 0.095 0.000 0.293 103 A C -0.869 176.804 177.584 0.149 0.000 1.087 103 A CA -0.897 51.183 52.037 0.072 0.000 0.692 103 A CB 1.760 20.922 19.000 0.270 0.000 1.291 103 A HN 0.792 nan 8.150 nan 0.000 0.407 104 R N 0.302 120.752 120.500 -0.084 0.000 2.698 104 R HA 0.568 4.965 4.340 0.095 0.000 0.275 104 R C -1.617 174.179 176.300 -0.840 0.000 1.001 104 R CA -0.779 55.090 56.100 -0.385 0.000 0.896 104 R CB 2.188 32.373 30.300 -0.192 0.000 1.218 104 R HN 0.694 nan 8.270 nan 0.000 0.462 105 N N 1.063 118.971 118.700 -1.319 0.000 2.371 105 N HA 0.113 4.910 4.740 0.095 0.000 0.291 105 N C -1.918 173.177 175.510 -0.691 0.000 1.053 105 N CA -0.573 51.840 53.050 -1.060 0.000 0.870 105 N CB 1.793 39.433 38.487 -1.413 0.000 1.503 105 N HN 0.498 nan 8.380 nan 0.000 0.485 106 D N 3.881 124.061 120.400 -0.367 0.000 2.359 106 D HA 0.315 5.012 4.640 0.095 0.000 0.230 106 D C -0.400 175.810 176.300 -0.149 0.000 1.118 106 D CA -0.207 53.655 54.000 -0.229 0.000 0.844 106 D CB 0.443 41.169 40.800 -0.123 0.000 1.059 106 D HN 0.508 nan 8.370 nan 0.000 0.493 107 I N 3.631 124.091 120.570 -0.183 0.000 2.339 107 I HA 0.246 4.473 4.170 0.095 0.000 0.290 107 I C 0.794 177.041 176.117 0.216 0.000 0.994 107 I CA -0.488 60.816 61.300 0.008 0.000 1.191 107 I CB 1.611 39.557 38.000 -0.089 0.000 1.343 107 I HN 0.295 nan 8.210 nan 0.000 0.458 108 T N 2.996 117.777 114.554 0.379 0.000 2.883 108 T HA 0.738 5.144 4.350 0.095 0.000 0.284 108 T C -0.507 174.595 174.700 0.670 0.000 1.041 108 T CA -0.962 61.412 62.100 0.456 0.000 1.007 108 T CB 2.520 71.544 68.868 0.260 0.000 1.220 108 T HN 0.537 nan 8.240 nan 0.000 0.552 109 M N 0.804 120.726 119.600 0.537 0.000 2.322 109 M HA 0.453 4.990 4.480 0.095 0.000 0.286 109 M C -2.120 174.337 176.300 0.261 0.000 1.111 109 M CA -0.342 55.172 55.300 0.357 0.000 0.941 109 M CB 2.179 34.918 32.600 0.232 0.000 1.671 109 M HN 0.864 nan 8.290 nan 0.000 0.470 110 E N 3.120 123.483 120.200 0.270 0.000 2.265 110 E HA 0.578 4.985 4.350 0.095 0.000 0.262 110 E C 0.248 176.915 176.600 0.113 0.000 0.889 110 E CA -0.095 56.417 56.400 0.187 0.000 0.789 110 E CB 1.933 31.750 29.700 0.194 0.000 1.221 110 E HN 1.001 nan 8.360 nan 0.000 0.414 111 G N 4.198 113.023 108.800 0.042 0.000 2.596 111 G HA2 -0.384 3.633 3.960 0.095 0.000 0.304 111 G HA3 -0.384 3.633 3.960 0.095 0.000 0.304 111 G C 0.471 175.330 174.900 -0.069 0.000 1.189 111 G CA 0.599 45.701 45.100 0.002 0.000 0.986 111 G HN 0.749 nan 8.290 nan 0.000 0.548 112 D N 0.800 121.155 120.400 -0.075 0.000 2.358 112 D HA 0.309 5.006 4.640 0.095 0.000 0.224 112 D C 0.576 176.745 176.300 -0.219 0.000 1.123 112 D CA 0.914 54.829 54.000 -0.141 0.000 0.833 112 D CB -0.046 40.711 40.800 -0.072 0.000 0.946 112 D HN 0.426 nan 8.370 nan 0.000 0.505 113 T N 0.724 115.139 114.554 -0.231 0.000 2.812 113 T HA 0.366 4.773 4.350 0.095 0.000 0.282 113 T C -0.561 173.903 174.700 -0.392 0.000 0.990 113 T CA -0.567 61.350 62.100 -0.306 0.000 0.960 113 T CB 0.823 69.512 68.868 -0.298 0.000 0.948 113 T HN -0.132 nan 8.240 nan 0.000 0.438 114 F N 2.534 122.381 119.950 -0.171 0.000 2.412 114 F HA 0.455 5.040 4.527 0.098 0.000 0.348 114 F C 0.038 175.682 175.800 -0.261 0.000 1.102 114 F CA -0.690 57.264 58.000 -0.076 0.000 1.196 114 F CB 0.457 39.482 39.000 0.041 0.000 1.144 114 F HN 0.485 nan 8.300 nan 0.000 0.541 115 Y N 1.779 122.272 120.300 0.322 0.000 2.377 115 Y HA 0.396 5.003 4.550 0.096 0.000 0.339 115 Y C 0.017 176.022 175.900 0.175 0.000 1.011 115 Y CA -0.939 57.284 58.100 0.206 0.000 1.093 115 Y CB 1.296 39.842 38.460 0.143 0.000 1.201 115 Y HN 0.456 nan 8.280 nan 0.000 0.455 116 N N 3.222 122.074 118.700 0.253 0.000 2.504 116 N HA 0.153 4.950 4.740 0.095 0.000 0.280 116 N C -1.329 174.246 175.510 0.108 0.000 1.052 116 N CA -0.767 52.369 53.050 0.143 0.000 0.887 116 N CB 2.209 40.782 38.487 0.143 0.000 1.323 116 N HN 0.520 nan 8.380 nan 0.000 0.509 117 K N 2.988 123.410 120.400 0.037 0.000 2.266 117 K HA 0.309 4.686 4.320 0.095 0.000 0.274 117 K C -0.958 175.601 176.600 -0.069 0.000 1.090 117 K CA -0.377 55.916 56.287 0.009 0.000 0.925 117 K CB 0.527 33.028 32.500 0.002 0.000 1.225 117 K HN 0.221 nan 8.250 nan 0.000 0.458 118 V N 4.776 124.672 119.914 -0.030 0.000 2.483 118 V HA 0.514 4.691 4.120 0.095 0.000 0.295 118 V C -0.110 175.970 176.094 -0.025 0.000 1.035 118 V CA -0.990 61.264 62.300 -0.076 0.000 0.896 118 V CB 1.524 33.334 31.823 -0.021 0.000 0.986 118 V HN 0.658 nan 8.190 nan 0.000 0.447 119 R N 2.979 123.461 120.500 -0.030 0.000 2.599 119 R HA 0.617 5.014 4.340 0.095 0.000 0.295 119 R C -1.587 174.774 176.300 0.102 0.000 0.963 119 R CA -0.651 55.465 56.100 0.027 0.000 0.883 119 R CB 2.221 32.565 30.300 0.073 0.000 1.171 119 R HN 0.679 nan 8.270 nan 0.000 0.450 120 F N 2.919 122.761 119.950 -0.179 0.000 2.617 120 F HA 0.391 4.972 4.527 0.090 0.000 0.325 120 F C -0.922 174.679 175.800 -0.333 0.000 1.179 120 F CA -0.391 57.550 58.000 -0.098 0.000 0.965 120 F CB 1.144 40.157 39.000 0.022 0.000 1.232 120 F HN 0.424 nan 8.300 nan 0.000 0.461 121 H N 3.515 122.496 119.070 -0.148 0.000 2.679 121 H HA 0.722 5.335 4.556 0.095 0.000 0.360 121 H C -0.369 174.894 175.328 -0.108 0.000 1.105 121 H CA -1.040 54.983 56.048 -0.042 0.000 1.196 121 H CB 2.140 31.867 29.762 -0.059 0.000 1.636 121 H HN 0.836 nan 8.280 nan 0.000 0.531 122 G N 0.920 109.811 108.800 0.153 0.000 2.659 122 G HA2 0.562 4.579 3.960 0.095 0.000 0.296 122 G HA3 0.562 4.579 3.960 0.095 0.000 0.296 122 G C -0.885 174.093 174.900 0.130 0.000 1.369 122 G CA -0.598 44.596 45.100 0.156 0.000 0.937 122 G HN 0.530 nan 8.290 nan 0.000 0.485 123 V N -1.432 118.479 119.914 -0.006 0.000 3.188 123 V HA 0.765 4.942 4.120 0.095 0.000 0.305 123 V C 0.139 176.125 176.094 -0.179 0.000 1.232 123 V CA -1.078 61.205 62.300 -0.029 0.000 1.043 123 V CB 1.793 33.600 31.823 -0.027 0.000 1.068 123 V HN 0.871 nan 8.190 nan 0.000 0.439 124 N N -0.792 117.857 118.700 -0.084 0.000 2.782 124 N HA -0.173 4.624 4.740 0.095 0.000 0.251 124 N C -0.710 174.717 175.510 -0.138 0.000 1.101 124 N CA 1.097 54.087 53.050 -0.100 0.000 0.764 124 N CB -1.624 36.793 38.487 -0.116 0.000 1.122 124 N HN 0.755 nan 8.380 nan 0.000 0.561 125 F N 1.523 121.489 119.950 0.027 0.000 2.506 125 F HA 0.257 4.838 4.527 0.091 0.000 0.371 125 F C -1.364 174.447 175.800 0.019 0.000 1.078 125 F CA -1.753 56.255 58.000 0.013 0.000 1.195 125 F CB 0.265 39.249 39.000 -0.027 0.000 1.099 125 F HN -0.131 nan 8.300 nan 0.000 0.548 126 P HA 0.056 nan 4.420 nan 0.000 0.268 126 P C 0.184 177.542 177.300 0.098 0.000 1.204 126 P CA 0.073 63.241 63.100 0.113 0.000 0.768 126 P CB 0.940 32.693 31.700 0.089 0.000 0.842 127 A N 3.874 126.740 122.820 0.077 0.000 1.978 127 A HA -0.198 4.179 4.320 0.095 0.000 0.220 127 A C 1.581 179.182 177.584 0.028 0.000 1.170 127 A CA 1.546 53.620 52.037 0.063 0.000 0.636 127 A CB -0.776 18.259 19.000 0.058 0.000 0.810 127 A HN 0.547 nan 8.150 nan 0.000 0.448 128 N N -0.089 118.622 118.700 0.018 0.000 2.270 128 N HA 0.090 4.887 4.740 0.095 0.000 0.198 128 N C 0.774 176.265 175.510 -0.031 0.000 1.117 128 N CA 0.614 53.660 53.050 -0.007 0.000 0.845 128 N CB 0.341 38.827 38.487 -0.001 0.000 0.980 128 N HN 0.429 nan 8.380 nan 0.000 0.486 129 G N 1.590 110.372 108.800 -0.030 0.000 2.616 129 G HA2 0.161 4.178 3.960 0.095 0.000 0.268 129 G HA3 0.161 4.178 3.960 0.095 0.000 0.268 129 G C -1.256 173.532 174.900 -0.186 0.000 1.213 129 G CA -0.793 44.255 45.100 -0.087 0.000 0.926 129 G HN -0.049 nan 8.290 nan 0.000 0.523 130 P HA -0.097 nan 4.420 nan 0.000 0.218 130 P C 1.918 178.992 177.300 -0.377 0.000 1.149 130 P CA 0.649 63.516 63.100 -0.387 0.000 0.817 130 P CB 0.120 31.464 31.700 -0.594 0.000 0.785 131 V N 0.113 119.770 119.914 -0.429 0.000 2.270 131 V HA -0.197 3.980 4.120 0.095 0.000 0.245 131 V C 2.652 178.569 176.094 -0.295 0.000 1.043 131 V CA 1.791 63.822 62.300 -0.449 0.000 1.014 131 V CB -1.149 30.175 31.823 -0.832 0.000 0.645 131 V HN 0.017 nan 8.190 nan 0.000 0.447 132 M N -0.479 119.001 119.600 -0.201 0.000 2.394 132 M HA -0.052 4.485 4.480 0.095 0.000 0.264 132 M C 1.929 178.173 176.300 -0.095 0.000 1.073 132 M CA 1.245 56.492 55.300 -0.088 0.000 1.111 132 M CB -1.027 31.575 32.600 0.003 0.000 1.401 132 M HN 0.350 nan 8.290 nan 0.000 0.448 133 Q N 0.725 120.452 119.800 -0.122 0.000 2.403 133 Q HA 0.086 4.483 4.340 0.095 0.000 0.203 133 Q C -0.019 175.900 176.000 -0.136 0.000 0.932 133 Q CA 0.060 55.797 55.803 -0.111 0.000 0.945 133 Q CB 0.132 28.811 28.738 -0.100 0.000 1.045 133 Q HN 0.475 nan 8.270 nan 0.000 0.511 134 K N 1.094 121.386 120.400 -0.180 0.000 3.257 134 K HA -0.158 4.219 4.320 0.095 0.000 0.270 134 K C 0.043 176.534 176.600 -0.182 0.000 0.984 134 K CA 0.325 56.487 56.287 -0.209 0.000 0.739 134 K CB -0.645 31.731 32.500 -0.207 0.000 1.351 134 K HN 0.043 nan 8.250 nan 0.000 0.463 135 K N 0.198 120.481 120.400 -0.194 0.000 2.440 135 K HA 0.028 4.404 4.320 0.095 0.000 0.206 135 K C 0.755 177.247 176.600 -0.180 0.000 1.025 135 K CA 0.342 56.529 56.287 -0.166 0.000 1.135 135 K CB 0.763 33.168 32.500 -0.159 0.000 0.856 135 K HN 0.549 nan 8.250 nan 0.000 0.502 136 T N -2.122 112.306 114.554 -0.211 0.000 2.909 136 T HA 0.433 4.840 4.350 0.095 0.000 0.289 136 T C 1.317 175.921 174.700 -0.160 0.000 1.005 136 T CA -0.593 61.382 62.100 -0.208 0.000 1.084 136 T CB 1.296 70.005 68.868 -0.265 0.000 0.975 136 T HN -0.037 nan 8.240 nan 0.000 0.509 137 L N 0.910 122.054 121.223 -0.132 0.000 2.433 137 L HA 0.426 4.823 4.340 0.095 0.000 0.200 137 L C 0.857 177.697 176.870 -0.050 0.000 1.059 137 L CA 0.107 54.904 54.840 -0.072 0.000 0.835 137 L CB -0.012 42.015 42.059 -0.053 0.000 1.076 137 L HN 0.865 nan 8.230 nan 0.000 0.481 138 K N -1.726 118.631 120.400 -0.072 0.000 2.660 138 K HA 0.172 4.549 4.320 0.095 0.000 0.285 138 K C -2.103 174.487 176.600 -0.017 0.000 0.997 138 K CA -0.788 55.492 56.287 -0.012 0.000 0.861 138 K CB 0.330 32.880 32.500 0.083 0.000 1.469 138 K HN -0.188 nan 8.250 nan 0.000 0.395 139 W N 2.370 123.745 121.300 0.126 0.000 2.266 139 W HA 0.180 4.844 4.660 0.007 0.000 0.317 139 W C 0.389 176.961 176.519 0.088 0.000 1.310 139 W CA -0.209 57.209 57.345 0.122 0.000 1.207 139 W CB 0.769 30.299 29.460 0.116 0.000 1.199 139 W HN 0.303 nan 8.180 nan 0.000 0.544 140 E N 4.750 125.165 120.200 0.359 0.000 2.390 140 E HA 0.106 4.513 4.350 0.095 0.000 0.261 140 E C -1.881 174.783 176.600 0.107 0.000 1.076 140 E CA -1.533 54.996 56.400 0.215 0.000 0.905 140 E CB -0.056 29.764 29.700 0.199 0.000 0.984 140 E HN 0.098 nan 8.360 nan 0.000 0.427 141 P HA 0.019 nan 4.420 nan 0.000 0.268 141 P C -0.412 176.821 177.300 -0.110 0.000 1.205 141 P CA 0.151 63.198 63.100 -0.088 0.000 0.771 141 P CB 0.974 32.653 31.700 -0.036 0.000 0.858 142 S N 0.325 115.884 115.700 -0.236 0.000 2.705 142 S HA 0.630 5.157 4.470 0.095 0.000 0.280 142 S C -1.248 173.332 174.600 -0.033 0.000 1.174 142 S CA -0.430 57.702 58.200 -0.113 0.000 0.823 142 S CB 1.389 64.546 63.200 -0.072 0.000 1.162 142 S HN 0.420 nan 8.310 nan 0.000 0.487 143 T N 1.770 116.346 114.554 0.038 0.000 2.840 143 T HA 0.402 4.809 4.350 0.095 0.000 0.287 143 T C -1.050 173.670 174.700 0.033 0.000 0.991 143 T CA -0.491 61.650 62.100 0.068 0.000 0.964 143 T CB 1.392 70.301 68.868 0.069 0.000 0.954 143 T HN 0.558 nan 8.240 nan 0.000 0.438 144 E N 2.457 122.658 120.200 0.003 0.000 2.249 144 E HA 0.329 4.736 4.350 0.095 0.000 0.280 144 E C -0.802 175.708 176.600 -0.150 0.000 1.016 144 E CA -0.845 55.508 56.400 -0.080 0.000 0.830 144 E CB 0.569 30.185 29.700 -0.141 0.000 1.081 144 E HN 0.173 nan 8.360 nan 0.000 0.395 145 K N 3.889 124.213 120.400 -0.128 0.000 2.227 145 K HA 0.318 4.695 4.320 0.095 0.000 0.280 145 K C -0.411 176.049 176.600 -0.234 0.000 1.041 145 K CA -0.083 56.083 56.287 -0.203 0.000 0.905 145 K CB 0.999 33.509 32.500 0.017 0.000 1.068 145 K HN 0.460 nan 8.250 nan 0.000 0.470 146 M N 4.799 124.099 119.600 -0.500 0.000 2.167 146 M HA 0.365 4.902 4.480 0.095 0.000 0.333 146 M C -1.045 175.078 176.300 -0.296 0.000 1.030 146 M CA -0.761 54.251 55.300 -0.479 0.000 0.963 146 M CB 0.731 32.808 32.600 -0.872 0.000 1.589 146 M HN 0.685 nan 8.290 nan 0.000 0.431 147 Y N -0.004 120.176 120.300 -0.199 0.000 2.689 147 Y HA 0.693 5.298 4.550 0.091 0.000 0.333 147 Y C -1.295 174.582 175.900 -0.038 0.000 1.208 147 Y CA -1.471 56.595 58.100 -0.058 0.000 1.055 147 Y CB 0.563 39.081 38.460 0.097 0.000 1.304 147 Y HN 0.187 nan 8.280 nan 0.000 0.455 148 V N 3.150 123.134 119.914 0.116 0.000 2.455 148 V HA 0.462 4.639 4.120 0.095 0.000 0.273 148 V C -0.105 176.038 176.094 0.080 0.000 1.045 148 V CA -0.245 62.060 62.300 0.009 0.000 0.976 148 V CB 0.754 32.591 31.823 0.024 0.000 0.993 148 V HN 0.769 nan 8.190 nan 0.000 0.475 149 R N 4.016 124.489 120.500 -0.044 0.000 2.532 149 R HA 0.336 4.733 4.340 0.095 0.000 0.297 149 R C -0.669 175.621 176.300 -0.016 0.000 0.984 149 R CA -0.492 55.615 56.100 0.012 0.000 0.884 149 R CB 1.174 31.457 30.300 -0.028 0.000 1.182 149 R HN 0.785 nan 8.270 nan 0.000 0.442 150 D N 3.466 123.872 120.400 0.010 0.000 2.751 150 D HA -0.193 4.504 4.640 0.095 0.000 0.233 150 D C 0.669 176.963 176.300 -0.009 0.000 1.149 150 D CA 1.884 55.883 54.000 -0.001 0.000 0.682 150 D CB -1.040 39.755 40.800 -0.009 0.000 1.068 150 D HN 1.105 nan 8.370 nan 0.000 0.429 151 G N -2.124 106.671 108.800 -0.008 0.000 2.162 151 G HA2 -0.268 3.749 3.960 0.095 0.000 0.260 151 G HA3 -0.268 3.749 3.960 0.095 0.000 0.260 151 G C 0.235 175.116 174.900 -0.033 0.000 0.976 151 G CA 0.339 45.432 45.100 -0.013 0.000 0.655 151 G HN 0.633 nan 8.290 nan 0.000 0.533 152 V N 0.909 120.789 119.914 -0.057 0.000 2.588 152 V HA 0.618 4.795 4.120 0.095 0.000 0.304 152 V C 0.364 176.367 176.094 -0.152 0.000 1.042 152 V CA -0.990 61.259 62.300 -0.085 0.000 0.877 152 V CB 1.805 33.597 31.823 -0.052 0.000 0.996 152 V HN 0.468 nan 8.190 nan 0.000 0.425 153 L N 5.244 126.318 121.223 -0.248 0.000 2.584 153 L HA 0.309 4.706 4.340 0.095 0.000 0.272 153 L C 0.258 177.067 176.870 -0.101 0.000 1.195 153 L CA 1.462 56.133 54.840 -0.282 0.000 0.920 153 L CB 0.314 42.002 42.059 -0.619 0.000 1.173 153 L HN 0.816 nan 8.230 nan 0.000 0.489 154 T N 4.289 118.713 114.554 -0.216 0.000 2.861 154 T HA 0.681 5.088 4.350 0.095 0.000 0.287 154 T C 0.004 174.542 174.700 -0.271 0.000 1.003 154 T CA -0.281 61.652 62.100 -0.278 0.000 0.977 154 T CB 1.535 70.120 68.868 -0.472 0.000 0.996 154 T HN 0.819 nan 8.240 nan 0.000 0.448 155 G N 2.264 110.997 108.800 -0.112 0.000 2.422 155 G HA2 0.570 4.587 3.960 0.095 0.000 0.317 155 G HA3 0.570 4.587 3.960 0.095 0.000 0.317 155 G C -1.033 173.773 174.900 -0.155 0.000 1.210 155 G CA -0.619 44.432 45.100 -0.082 0.000 0.930 155 G HN 0.750 nan 8.290 nan 0.000 0.468 156 D N 2.042 122.377 120.400 -0.109 0.000 2.375 156 D HA 0.564 5.260 4.640 0.095 0.000 0.247 156 D C -1.077 175.196 176.300 -0.045 0.000 1.061 156 D CA -0.589 53.376 54.000 -0.059 0.000 0.834 156 D CB 2.386 43.206 40.800 0.034 0.000 1.247 156 D HN 0.332 nan 8.370 nan 0.000 0.489 157 I N 1.616 122.142 120.570 -0.073 0.000 2.692 157 I HA 0.257 4.484 4.170 0.095 0.000 0.293 157 I C -1.174 174.902 176.117 -0.069 0.000 1.200 157 I CA -0.369 60.893 61.300 -0.063 0.000 1.036 157 I CB 2.279 40.229 38.000 -0.082 0.000 1.258 157 I HN 0.465 nan 8.210 nan 0.000 0.421 158 T N 5.282 119.813 114.554 -0.039 0.000 2.753 158 T HA 0.591 4.998 4.350 0.095 0.000 0.297 158 T C -0.279 174.415 174.700 -0.010 0.000 0.981 158 T CA -0.691 61.386 62.100 -0.037 0.000 0.956 158 T CB 0.804 69.658 68.868 -0.022 0.000 0.936 158 T HN 0.469 nan 8.240 nan 0.000 0.463 159 M N 2.347 121.945 119.600 -0.003 0.000 2.573 159 M HA 0.749 5.286 4.480 0.095 0.000 0.309 159 M C -0.160 176.282 176.300 0.237 0.000 1.202 159 M CA -1.032 54.319 55.300 0.085 0.000 0.975 159 M CB 2.099 34.677 32.600 -0.036 0.000 1.600 159 M HN 0.798 nan 8.290 nan 0.000 0.479 160 A N 1.989 125.024 122.820 0.359 0.000 2.398 160 A HA 0.754 5.131 4.320 0.095 0.000 0.301 160 A C -1.287 176.573 177.584 0.459 0.000 1.041 160 A CA -0.671 51.587 52.037 0.369 0.000 0.711 160 A CB 1.026 20.158 19.000 0.220 0.000 1.240 160 A HN 0.822 nan 8.150 nan 0.000 0.420 161 L N 2.396 123.788 121.223 0.281 0.000 2.276 161 L HA 0.348 4.745 4.340 0.095 0.000 0.286 161 L C -0.125 176.816 176.870 0.118 0.000 1.061 161 L CA -0.708 54.146 54.840 0.023 0.000 0.807 161 L CB 1.337 43.280 42.059 -0.194 0.000 1.177 161 L HN 0.747 nan 8.230 nan 0.000 0.429 162 L N 5.094 126.335 121.223 0.030 0.000 2.410 162 L HA 0.306 4.703 4.340 0.095 0.000 0.273 162 L C -0.451 176.316 176.870 -0.172 0.000 1.152 162 L CA 0.556 55.279 54.840 -0.195 0.000 0.855 162 L CB 0.344 42.327 42.059 -0.127 0.000 1.129 162 L HN 0.398 nan 8.230 nan 0.000 0.463 163 L N 3.760 124.857 121.223 -0.210 0.000 2.358 163 L HA 0.469 4.866 4.340 0.095 0.000 0.268 163 L C 0.293 177.083 176.870 -0.134 0.000 1.032 163 L CA -1.018 53.731 54.840 -0.151 0.000 0.805 163 L CB 1.146 43.129 42.059 -0.127 0.000 1.253 163 L HN 0.577 nan 8.230 nan 0.000 0.452 164 E N 0.573 120.708 120.200 -0.109 0.000 2.414 164 E HA 0.185 4.592 4.350 0.095 0.000 0.263 164 E C 0.714 177.271 176.600 -0.072 0.000 1.000 164 E CA 0.827 57.179 56.400 -0.080 0.000 0.914 164 E CB 0.481 30.138 29.700 -0.071 0.000 0.948 164 E HN 0.866 nan 8.360 nan 0.000 0.444 165 G N 3.443 112.210 108.800 -0.055 0.000 2.176 165 G HA2 -0.410 3.607 3.960 0.095 0.000 0.253 165 G HA3 -0.410 3.607 3.960 0.095 0.000 0.253 165 G C 0.488 175.361 174.900 -0.045 0.000 0.979 165 G CA 0.265 45.340 45.100 -0.042 0.000 0.641 165 G HN 0.889 nan 8.290 nan 0.000 0.530 166 N N -1.672 116.982 118.700 -0.076 0.000 2.965 166 N HA -0.184 4.613 4.740 0.095 0.000 0.232 166 N C 0.947 176.379 175.510 -0.130 0.000 0.913 166 N CA 0.801 53.790 53.050 -0.101 0.000 0.981 166 N CB -1.190 37.276 38.487 -0.036 0.000 1.077 166 N HN 1.833 nan 8.380 nan 0.000 0.589 167 A N 0.264 123.031 122.820 -0.088 0.000 2.406 167 A HA 0.439 4.816 4.320 0.095 0.000 0.243 167 A C 0.067 177.568 177.584 -0.139 0.000 1.082 167 A CA 0.493 52.513 52.037 -0.028 0.000 0.786 167 A CB 0.209 19.219 19.000 0.016 0.000 1.029 167 A HN 0.361 nan 8.150 nan 0.000 0.495 168 H N -1.683 117.441 119.070 0.091 0.000 2.616 168 H HA 0.557 5.156 4.556 0.073 0.000 0.353 168 H C -1.505 173.950 175.328 0.212 0.000 1.170 168 H CA 0.075 56.200 56.048 0.128 0.000 1.212 168 H CB 1.486 31.313 29.762 0.109 0.000 1.653 168 H HN 0.614 nan 8.280 nan 0.000 0.537 169 Y N 1.639 122.058 120.300 0.197 0.000 2.327 169 Y HA 0.362 4.964 4.550 0.088 0.000 0.325 169 Y C -0.753 175.295 175.900 0.247 0.000 0.999 169 Y CA -0.935 57.271 58.100 0.177 0.000 1.195 169 Y CB 0.600 39.126 38.460 0.111 0.000 1.132 169 Y HN 0.545 nan 8.280 nan 0.000 0.455 170 R N 4.096 124.579 120.500 -0.027 0.000 2.490 170 R HA 0.488 4.885 4.340 0.095 0.000 0.280 170 R C -1.073 175.121 176.300 -0.177 0.000 1.077 170 R CA -0.331 55.745 56.100 -0.040 0.000 1.065 170 R CB 0.992 31.286 30.300 -0.011 0.000 1.003 170 R HN 0.715 nan 8.270 nan 0.000 0.470 171 C N 2.968 122.193 119.300 -0.125 0.000 2.432 171 C HA 0.297 4.814 4.460 0.095 0.000 0.334 171 C C -1.260 173.587 174.990 -0.240 0.000 1.155 171 C CA -0.803 57.997 59.018 -0.364 0.000 1.335 171 C CB 0.560 27.995 27.740 -0.508 0.000 1.964 171 C HN 0.794 nan 8.230 nan 0.000 0.444 172 D N 3.468 123.724 120.400 -0.240 0.000 2.280 172 D HA 0.451 5.148 4.640 0.095 0.000 0.243 172 D C -0.365 175.815 176.300 -0.200 0.000 1.129 172 D CA 0.497 54.396 54.000 -0.167 0.000 0.848 172 D CB 1.476 42.209 40.800 -0.113 0.000 1.107 172 D HN 0.514 nan 8.370 nan 0.000 0.471 173 S N 2.651 118.240 115.700 -0.186 0.000 2.502 173 S HA 0.545 5.072 4.470 0.095 0.000 0.304 173 S C -0.813 173.681 174.600 -0.177 0.000 1.097 173 S CA -0.980 57.097 58.200 -0.204 0.000 1.045 173 S CB 0.808 63.858 63.200 -0.250 0.000 1.019 173 S HN 0.471 nan 8.310 nan 0.000 0.481 174 R N 2.958 123.353 120.500 -0.174 0.000 2.480 174 R HA 0.585 4.982 4.340 0.095 0.000 0.306 174 R C -1.311 174.854 176.300 -0.226 0.000 0.958 174 R CA -0.326 55.669 56.100 -0.175 0.000 0.861 174 R CB 1.407 31.628 30.300 -0.131 0.000 1.171 174 R HN 0.629 nan 8.270 nan 0.000 0.445 175 T N 2.976 117.348 114.554 -0.304 0.000 2.829 175 T HA 0.333 4.740 4.350 0.095 0.000 0.280 175 T C -0.448 173.957 174.700 -0.491 0.000 0.999 175 T CA -0.691 61.131 62.100 -0.464 0.000 0.983 175 T CB 1.631 70.049 68.868 -0.750 0.000 0.968 175 T HN 0.679 nan 8.240 nan 0.000 0.446 176 T N 0.611 114.934 114.554 -0.385 0.000 2.824 176 T HA 0.683 5.090 4.350 0.095 0.000 0.280 176 T C -1.190 173.375 174.700 -0.225 0.000 0.995 176 T CA -0.746 61.196 62.100 -0.262 0.000 1.009 176 T CB 0.561 69.365 68.868 -0.107 0.000 0.955 176 T HN 0.459 nan 8.240 nan 0.000 0.452 177 Y N 0.917 121.292 120.300 0.125 0.000 2.376 177 Y HA 0.596 5.200 4.550 0.090 0.000 0.340 177 Y C 0.357 176.398 175.900 0.234 0.000 0.965 177 Y CA -1.057 57.226 58.100 0.305 0.000 1.078 177 Y CB 2.265 40.919 38.460 0.324 0.000 1.193 177 Y HN 0.566 nan 8.280 nan 0.000 0.452 178 K N 2.308 123.014 120.400 0.511 0.000 2.545 178 K HA 0.715 5.092 4.320 0.095 0.000 0.252 178 K C -0.824 175.998 176.600 0.371 0.000 0.948 178 K CA -0.762 55.743 56.287 0.363 0.000 0.827 178 K CB 1.947 34.567 32.500 0.200 0.000 1.128 178 K HN 0.769 nan 8.250 nan 0.000 0.429 179 A N 2.654 125.660 122.820 0.311 0.000 2.462 179 A HA 0.091 4.468 4.320 0.095 0.000 0.243 179 A C 0.723 178.328 177.584 0.036 0.000 1.076 179 A CA 0.093 52.161 52.037 0.052 0.000 0.773 179 A CB 0.352 19.195 19.000 -0.261 0.000 1.010 179 A HN 0.849 nan 8.150 nan 0.000 0.493 180 K N 0.303 120.695 120.400 -0.012 0.000 2.155 180 K HA -0.062 4.315 4.320 0.095 0.000 0.203 180 K C 0.633 177.212 176.600 -0.035 0.000 1.052 180 K CA 1.227 57.502 56.287 -0.020 0.000 0.948 180 K CB 0.088 32.566 32.500 -0.038 0.000 0.728 180 K HN 0.806 nan 8.250 nan 0.000 0.448 181 E N 1.526 121.688 120.200 -0.064 0.000 2.283 181 E HA 0.065 4.472 4.350 0.095 0.000 0.271 181 E C -0.866 175.696 176.600 -0.063 0.000 1.031 181 E CA -0.765 55.596 56.400 -0.066 0.000 0.868 181 E CB 0.771 30.417 29.700 -0.091 0.000 1.094 181 E HN -0.020 nan 8.360 nan 0.000 0.401 182 K N 1.471 121.841 120.400 -0.051 0.000 2.180 182 K HA 0.483 4.860 4.320 0.095 0.000 0.251 182 K C 0.692 177.246 176.600 -0.078 0.000 1.014 182 K CA 0.195 56.453 56.287 -0.049 0.000 0.913 182 K CB 0.484 32.963 32.500 -0.034 0.000 1.008 182 K HN 0.642 nan 8.250 nan 0.000 0.490 183 G N -0.400 108.341 108.800 -0.097 0.000 2.147 183 G HA2 -0.205 3.812 3.960 0.095 0.000 0.244 183 G HA3 -0.205 3.812 3.960 0.095 0.000 0.244 183 G C -0.416 174.298 174.900 -0.310 0.000 1.005 183 G CA 0.027 45.012 45.100 -0.191 0.000 0.713 183 G HN 0.500 nan 8.290 nan 0.000 0.515 184 V N 1.164 120.963 119.914 -0.192 0.000 2.368 184 V HA 0.315 4.492 4.120 0.095 0.000 0.266 184 V C 1.046 177.082 176.094 -0.096 0.000 1.045 184 V CA -0.454 61.719 62.300 -0.212 0.000 0.899 184 V CB 1.413 33.008 31.823 -0.380 0.000 1.006 184 V HN 0.466 nan 8.190 nan 0.000 0.470 185 K N 5.134 125.469 120.400 -0.108 0.000 2.484 185 K HA 0.191 4.568 4.320 0.095 0.000 0.280 185 K C -0.476 176.174 176.600 0.083 0.000 1.013 185 K CA -0.291 55.977 56.287 -0.032 0.000 1.029 185 K CB 0.314 32.783 32.500 -0.051 0.000 0.902 185 K HN 0.578 nan 8.250 nan 0.000 0.481 186 L N 7.489 128.751 121.223 0.065 0.000 2.367 186 L HA 0.278 4.675 4.340 0.095 0.000 0.275 186 L C -1.716 175.155 176.870 0.002 0.000 1.129 186 L CA -1.989 52.865 54.840 0.023 0.000 0.839 186 L CB 0.783 42.822 42.059 -0.033 0.000 1.133 186 L HN 0.682 nan 8.230 nan 0.000 0.453 187 P HA 0.163 nan 4.420 nan 0.000 0.276 187 P C -0.143 177.206 177.300 0.082 0.000 1.244 187 P CA -0.372 62.738 63.100 0.017 0.000 0.801 187 P CB 0.836 32.548 31.700 0.020 0.000 1.006 188 G N 0.264 109.132 108.800 0.113 0.000 2.599 188 G HA2 0.183 4.200 3.960 0.095 0.000 0.264 188 G HA3 0.183 4.200 3.960 0.095 0.000 0.264 188 G C -0.947 174.124 174.900 0.285 0.000 1.200 188 G CA -0.563 44.639 45.100 0.170 0.000 0.896 188 G HN 0.507 nan 8.290 nan 0.000 0.536 189 Y N 2.307 122.695 120.300 0.147 0.000 2.811 189 Y HA 0.207 4.814 4.550 0.095 0.000 0.334 189 Y C 0.929 176.935 175.900 0.176 0.000 1.247 189 Y CA 0.892 59.073 58.100 0.136 0.000 1.526 189 Y CB 0.125 38.618 38.460 0.054 0.000 1.284 189 Y HN 0.754 nan 8.280 nan 0.000 0.586 190 H N 4.737 123.535 119.070 -0.453 0.000 2.948 190 H HA 0.517 5.130 4.556 0.095 0.000 0.315 190 H C -2.052 172.956 175.328 -0.534 0.000 1.360 190 H CA -1.254 54.585 56.048 -0.349 0.000 1.125 190 H CB 0.690 30.358 29.762 -0.156 0.000 1.844 190 H HN 0.687 nan 8.280 nan 0.000 0.529 191 L N 0.988 121.963 121.223 -0.412 0.000 2.333 191 L HA 0.621 5.018 4.340 0.095 0.000 0.269 191 L C -0.575 176.086 176.870 -0.349 0.000 1.010 191 L CA -1.349 53.206 54.840 -0.475 0.000 0.818 191 L CB 2.300 44.018 42.059 -0.568 0.000 1.306 191 L HN 0.343 nan 8.230 nan 0.000 0.430 192 V N 0.711 120.499 119.914 -0.210 0.000 2.447 192 V HA 0.286 4.463 4.120 0.095 0.000 0.292 192 V C -0.955 175.151 176.094 0.021 0.000 1.021 192 V CA -0.786 61.456 62.300 -0.098 0.000 0.850 192 V CB 1.618 33.362 31.823 -0.132 0.000 1.005 192 V HN 0.595 nan 8.190 nan 0.000 0.426 193 D N 3.462 123.920 120.400 0.096 0.000 2.302 193 D HA 0.520 5.217 4.640 0.095 0.000 0.248 193 D C -0.181 176.161 176.300 0.069 0.000 1.094 193 D CA 0.338 54.390 54.000 0.087 0.000 0.897 193 D CB 0.975 41.799 40.800 0.040 0.000 1.200 193 D HN 0.933 nan 8.370 nan 0.000 0.429 194 H N -2.050 116.969 119.070 -0.085 0.000 3.016 194 H HA 0.655 5.302 4.556 0.153 0.000 0.362 194 H C -1.574 173.727 175.328 -0.046 0.000 1.233 194 H CA -1.153 54.835 56.048 -0.100 0.000 1.124 194 H CB 1.147 30.840 29.762 -0.115 0.000 1.850 194 H HN 0.389 nan 8.280 nan 0.000 0.549 195 C N 3.475 122.728 119.300 -0.078 0.000 2.626 195 C HA 0.757 5.274 4.460 0.095 0.000 0.310 195 C C -1.071 173.951 174.990 0.052 0.000 1.191 195 C CA -0.508 58.478 59.018 -0.053 0.000 1.517 195 C CB 0.309 28.081 27.740 0.053 0.000 2.102 195 C HN 0.828 nan 8.230 nan 0.000 0.479 196 I N 4.092 124.725 120.570 0.105 0.000 2.533 196 I HA 0.656 4.883 4.170 0.095 0.000 0.290 196 I C -0.797 175.471 176.117 0.250 0.000 1.056 196 I CA 0.286 61.694 61.300 0.179 0.000 1.057 196 I CB 1.507 39.632 38.000 0.209 0.000 1.240 196 I HN 0.808 nan 8.210 nan 0.000 0.423 197 E N 7.202 127.558 120.200 0.260 0.000 2.278 197 E HA 0.416 4.823 4.350 0.095 0.000 0.272 197 E C -1.399 175.343 176.600 0.237 0.000 0.890 197 E CA -0.674 55.880 56.400 0.257 0.000 0.770 197 E CB 1.692 31.549 29.700 0.262 0.000 1.212 197 E HN 0.626 nan 8.360 nan 0.000 0.415 198 I N 6.599 127.295 120.570 0.211 0.000 2.406 198 I HA 0.011 4.238 4.170 0.095 0.000 0.293 198 I C 1.383 177.577 176.117 0.128 0.000 1.101 198 I CA 0.077 61.478 61.300 0.169 0.000 1.334 198 I CB 0.452 38.560 38.000 0.180 0.000 1.421 198 I HN 0.631 nan 8.210 nan 0.000 0.513 199 L N 4.832 126.109 121.223 0.089 0.000 2.093 199 L HA -0.060 4.337 4.340 0.095 0.000 0.208 199 L C 0.937 177.801 176.870 -0.010 0.000 1.085 199 L CA 0.797 55.657 54.840 0.033 0.000 0.755 199 L CB -0.419 41.641 42.059 0.001 0.000 0.904 199 L HN 0.787 nan 8.230 nan 0.000 0.435 200 S N -1.426 114.259 115.700 -0.026 0.000 2.587 200 S HA 0.561 5.088 4.470 0.095 0.000 0.269 200 S C -1.124 173.398 174.600 -0.131 0.000 1.154 200 S CA -0.956 57.171 58.200 -0.121 0.000 0.824 200 S CB 1.882 64.992 63.200 -0.150 0.000 1.118 200 S HN 0.396 nan 8.310 nan 0.000 0.462 201 H N -1.344 117.541 119.070 -0.308 0.000 3.068 201 H HA 0.691 5.303 4.556 0.094 0.000 0.342 201 H C -1.537 173.535 175.328 -0.426 0.000 1.284 201 H CA -0.742 55.027 56.048 -0.464 0.000 1.181 201 H CB 0.258 29.511 29.762 -0.848 0.000 1.898 201 H HN 0.680 nan 8.280 nan 0.000 0.540 202 D N 0.584 120.809 120.400 -0.292 0.000 2.383 202 D HA 0.102 4.799 4.640 0.095 0.000 0.248 202 D C 1.088 177.282 176.300 -0.177 0.000 1.170 202 D CA -0.822 53.036 54.000 -0.237 0.000 0.977 202 D CB 1.225 41.931 40.800 -0.156 0.000 1.120 202 D HN 0.722 nan 8.370 nan 0.000 0.481 203 K N -0.760 119.565 120.400 -0.125 0.000 2.074 203 K HA -0.177 4.200 4.320 0.095 0.000 0.209 203 K C 0.502 177.105 176.600 0.004 0.000 1.048 203 K CA 1.650 57.904 56.287 -0.055 0.000 0.926 203 K CB 0.028 32.502 32.500 -0.044 0.000 0.713 203 K HN 0.382 nan 8.250 nan 0.000 0.444 204 D N -1.111 119.287 120.400 -0.004 0.000 2.340 204 D HA 0.008 4.705 4.640 0.095 0.000 0.217 204 D C -0.456 175.927 176.300 0.139 0.000 1.081 204 D CA 0.112 54.146 54.000 0.058 0.000 0.842 204 D CB 0.298 41.102 40.800 0.007 0.000 0.934 204 D HN 0.197 nan 8.370 nan 0.000 0.511 205 Y N 0.059 120.285 120.300 -0.123 0.000 4.177 205 Y HA -0.282 4.324 4.550 0.092 0.000 0.227 205 Y C 1.374 177.150 175.900 -0.207 0.000 1.154 205 Y CA 0.056 58.000 58.100 -0.260 0.000 1.887 205 Y CB -2.505 35.728 38.460 -0.378 0.000 1.594 205 Y HN 0.112 nan 8.280 nan 0.000 0.668 206 N N 0.631 119.315 118.700 -0.027 0.000 2.381 206 N HA -0.058 4.739 4.740 0.095 0.000 0.182 206 N C 0.254 175.735 175.510 -0.048 0.000 1.025 206 N CA 1.286 54.328 53.050 -0.014 0.000 0.888 206 N CB 0.115 38.593 38.487 -0.015 0.000 0.965 206 N HN 0.497 nan 8.380 nan 0.000 0.438 207 K N 0.372 120.701 120.400 -0.119 0.000 2.507 207 K HA 0.500 4.877 4.320 0.095 0.000 0.251 207 K C -1.335 175.128 176.600 -0.229 0.000 0.943 207 K CA -0.423 55.779 56.287 -0.142 0.000 0.794 207 K CB 3.098 35.531 32.500 -0.111 0.000 1.188 207 K HN -0.306 nan 8.250 nan 0.000 0.428 208 V N 2.454 122.215 119.914 -0.256 0.000 2.841 208 V HA 0.379 4.556 4.120 0.095 0.000 0.310 208 V C -0.831 175.158 176.094 -0.175 0.000 1.090 208 V CA -0.950 61.169 62.300 -0.302 0.000 0.930 208 V CB 2.154 33.598 31.823 -0.632 0.000 1.014 208 V HN 0.621 nan 8.190 nan 0.000 0.425 209 K N 3.534 123.867 120.400 -0.112 0.000 2.339 209 K HA 0.680 5.057 4.320 0.095 0.000 0.264 209 K C -1.665 174.942 176.600 0.011 0.000 0.986 209 K CA -0.592 55.663 56.287 -0.053 0.000 0.866 209 K CB 1.469 33.940 32.500 -0.049 0.000 1.103 209 K HN 0.511 nan 8.250 nan 0.000 0.441 210 L N 5.146 126.393 121.223 0.040 0.000 2.346 210 L HA 0.486 4.883 4.340 0.095 0.000 0.276 210 L C -1.665 175.306 176.870 0.168 0.000 1.006 210 L CA -0.640 54.272 54.840 0.120 0.000 0.817 210 L CB 1.324 43.462 42.059 0.132 0.000 1.272 210 L HN 0.637 nan 8.230 nan 0.000 0.421 211 Y N 3.312 123.647 120.300 0.060 0.000 2.477 211 Y HA 0.666 5.269 4.550 0.090 0.000 0.347 211 Y C -1.144 174.807 175.900 0.085 0.000 0.981 211 Y CA -0.604 57.523 58.100 0.044 0.000 1.033 211 Y CB 1.613 40.092 38.460 0.033 0.000 1.245 211 Y HN 0.753 nan 8.280 nan 0.000 0.455 212 E N 4.202 123.984 120.200 -0.697 0.000 2.331 212 E HA 0.263 4.670 4.350 0.095 0.000 0.275 212 E C -2.116 174.106 176.600 -0.630 0.000 0.895 212 E CA -0.795 55.299 56.400 -0.510 0.000 0.753 212 E CB 1.545 31.152 29.700 -0.155 0.000 1.216 212 E HN 0.901 nan 8.360 nan 0.000 0.434 213 H N 1.966 120.788 119.070 -0.413 0.000 2.529 213 H HA 0.736 5.349 4.556 0.095 0.000 0.348 213 H C -1.772 173.539 175.328 -0.028 0.000 1.079 213 H CA -0.741 55.200 56.048 -0.179 0.000 1.198 213 H CB 1.662 31.399 29.762 -0.042 0.000 1.521 213 H HN 0.522 nan 8.280 nan 0.000 0.514 214 A N 4.801 127.576 122.820 -0.074 0.000 2.374 214 A HA 0.559 4.936 4.320 0.095 0.000 0.305 214 A C -1.453 176.025 177.584 -0.177 0.000 1.053 214 A CA -0.557 51.410 52.037 -0.116 0.000 0.726 214 A CB 1.542 20.518 19.000 -0.040 0.000 1.229 214 A HN 0.404 nan 8.150 nan 0.000 0.431 215 V N 1.625 121.430 119.914 -0.182 0.000 2.525 215 V HA 0.673 4.850 4.120 0.095 0.000 0.299 215 V C 0.419 176.466 176.094 -0.079 0.000 1.034 215 V CA -0.451 61.769 62.300 -0.134 0.000 0.863 215 V CB 1.355 33.091 31.823 -0.146 0.000 0.999 215 V HN 1.311 nan 8.190 nan 0.000 0.423 216 A N 4.190 126.864 122.820 -0.243 0.000 2.327 216 A HA 0.877 5.254 4.320 0.095 0.000 0.283 216 A C -0.291 177.237 177.584 -0.094 0.000 1.127 216 A CA -0.019 51.818 52.037 -0.332 0.000 0.810 216 A CB 0.253 18.598 19.000 -1.093 0.000 1.066 216 A HN 1.371 nan 8.150 nan 0.000 0.492 217 H N -2.131 116.870 119.070 -0.116 0.000 2.960 217 H HA 0.579 5.189 4.556 0.089 0.000 0.323 217 H C -0.003 175.362 175.328 0.062 0.000 1.326 217 H CA -0.180 55.859 56.048 -0.015 0.000 1.124 217 H CB 0.940 30.711 29.762 0.016 0.000 1.853 217 H HN 0.194 nan 8.280 nan 0.000 0.536 218 S N 0.005 115.810 115.700 0.174 0.000 2.575 218 S HA 0.385 4.911 4.470 0.095 0.000 0.215 218 S C 0.999 175.699 174.600 0.167 0.000 0.966 218 S CA 0.325 58.629 58.200 0.174 0.000 0.911 218 S CB -0.438 62.944 63.200 0.303 0.000 0.780 218 S HN 1.130 nan 8.310 nan 0.000 0.514 219 G N 1.427 110.390 108.800 0.272 0.000 2.782 219 G HA2 -0.225 3.792 3.960 0.095 0.000 0.228 219 G HA3 -0.225 3.792 3.960 0.095 0.000 0.228 219 G C -0.538 174.490 174.900 0.214 0.000 1.372 219 G CA -0.883 44.398 45.100 0.301 0.000 0.862 219 G HN 0.343 nan 8.290 nan 0.000 0.547 220 L N 1.628 122.941 121.223 0.150 0.000 2.453 220 L HA 0.245 4.642 4.340 0.095 0.000 0.272 220 L C -0.032 176.882 176.870 0.074 0.000 1.182 220 L CA -0.709 54.186 54.840 0.092 0.000 0.858 220 L CB 0.706 42.804 42.059 0.065 0.000 1.120 220 L HN 0.653 nan 8.230 nan 0.000 0.474 221 P HA 0.028 nan 4.420 nan 0.000 0.234 221 P C 0.118 177.448 177.300 0.051 0.000 1.175 221 P CA 0.241 63.368 63.100 0.045 0.000 0.801 221 P CB 0.220 31.936 31.700 0.027 0.000 0.891 222 D N 1.783 122.222 120.400 0.065 0.000 2.982 222 D HA 0.062 4.759 4.640 0.095 0.000 0.238 222 D C 0.316 176.682 176.300 0.109 0.000 1.168 222 D CA 0.205 54.240 54.000 0.059 0.000 0.947 222 D CB -0.675 40.149 40.800 0.040 0.000 1.147 222 D HN 0.332 nan 8.370 nan 0.000 0.450 223 N N 0.000 118.755 118.700 0.092 0.000 1.763 223 N HA 0.000 4.797 4.740 0.095 0.000 0.220 223 N CA 0.000 53.100 53.050 0.084 0.000 0.885 223 N CB 0.000 38.574 38.487 0.145 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667