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 1vsv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 2.914 125.724 122.820 -0.017 0.000 2.371 3 A HA 0.738 5.058 4.320 0.000 0.000 0.257 3 A C 0.764 178.337 177.584 -0.018 0.000 1.089 3 A CA -0.316 51.707 52.037 -0.023 0.000 0.794 3 A CB 0.119 19.099 19.000 -0.034 0.000 1.029 3 A HN 0.900 nan 8.150 nan 0.000 0.488 4 T N 0.000 114.542 114.554 -0.020 0.000 2.855 4 T HA 0.625 4.975 4.350 0.000 0.000 0.281 4 T C -0.631 174.045 174.700 -0.040 0.000 1.007 4 T CA -0.619 61.474 62.100 -0.013 0.000 1.009 4 T CB 1.168 70.040 68.868 0.006 0.000 0.983 4 T HN 0.636 nan 8.240 nan 0.000 0.455 5 L N 1.831 123.033 121.223 -0.036 0.000 2.362 5 L HA 0.837 5.177 4.340 0.000 0.000 0.271 5 L C 0.007 176.827 176.870 -0.083 0.000 1.002 5 L CA -0.204 54.588 54.840 -0.081 0.000 0.818 5 L CB 1.908 43.933 42.059 -0.057 0.000 1.298 5 L HN 1.065 nan 8.230 nan 0.000 0.420 6 G N 4.804 113.458 108.800 -0.243 0.000 2.452 6 G HA2 0.672 4.632 3.960 0.000 0.000 0.324 6 G HA3 0.672 4.632 3.960 0.000 0.000 0.324 6 G C -1.277 173.417 174.900 -0.344 0.000 1.214 6 G CA -0.447 44.467 45.100 -0.311 0.000 0.947 6 G HN 0.549 nan 8.290 nan 0.000 0.478 7 I N 1.558 122.131 120.570 0.005 0.000 2.389 7 I HA 0.250 4.420 4.170 0.000 0.000 0.288 7 I C -0.746 175.552 176.117 0.301 0.000 0.999 7 I CA -0.911 60.446 61.300 0.096 0.000 1.129 7 I CB 2.276 40.392 38.000 0.194 0.000 1.288 7 I HN 0.328 nan 8.210 nan 0.000 0.444 8 N N 4.668 123.520 118.700 0.254 0.000 2.476 8 N HA 0.617 5.357 4.740 0.000 0.000 0.257 8 N C -0.321 175.395 175.510 0.343 0.000 0.970 8 N CA 0.012 53.303 53.050 0.402 0.000 0.938 8 N CB 1.399 40.184 38.487 0.497 0.000 1.144 8 N HN 0.857 nan 8.380 nan 0.000 0.500 9 G N 3.011 112.016 108.800 0.342 0.000 2.721 9 G HA2 -0.187 3.773 3.960 0.000 0.000 0.462 9 G HA3 -0.187 3.773 3.960 0.000 0.000 0.462 9 G C -0.758 174.339 174.900 0.329 0.000 1.062 9 G CA -0.801 44.483 45.100 0.307 0.000 1.233 9 G HN 0.483 nan 8.290 nan 0.000 0.545 10 F N 3.420 123.444 119.950 0.124 0.000 2.733 10 F HA 0.517 5.044 4.527 0.000 0.000 0.344 10 F C 1.172 177.006 175.800 0.057 0.000 1.179 10 F CA -0.092 57.956 58.000 0.081 0.000 1.316 10 F CB -0.157 38.880 39.000 0.062 0.000 1.577 10 F HN 0.567 nan 8.300 nan 0.000 0.591 11 G N 1.278 110.103 108.800 0.043 0.000 2.773 11 G HA2 0.151 4.111 3.960 0.000 0.000 0.186 11 G HA3 0.151 4.111 3.960 0.000 0.000 0.186 11 G C 1.089 175.933 174.900 -0.094 0.000 1.411 11 G CA -0.383 44.702 45.100 -0.024 0.000 1.054 11 G HN 0.130 nan 8.290 nan 0.000 0.579 12 R N -0.717 119.763 120.500 -0.034 0.000 2.083 12 R HA -0.041 4.299 4.340 0.000 0.000 0.237 12 R C 2.406 178.701 176.300 -0.008 0.000 1.137 12 R CA 0.837 56.928 56.100 -0.016 0.000 0.951 12 R CB -0.882 29.436 30.300 0.030 0.000 0.851 12 R HN 0.391 nan 8.270 nan 0.000 0.434 13 I N -0.180 120.408 120.570 0.030 0.000 2.233 13 I HA -0.073 4.097 4.170 0.000 0.000 0.243 13 I C 2.427 178.573 176.117 0.049 0.000 1.093 13 I CA 1.420 62.765 61.300 0.076 0.000 1.380 13 I CB -1.808 36.276 38.000 0.141 0.000 1.067 13 I HN 0.194 nan 8.210 nan 0.000 0.413 14 G N 1.194 110.021 108.800 0.046 0.000 2.469 14 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 14 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 14 G C 1.866 176.745 174.900 -0.034 0.000 1.150 14 G CA 0.460 45.611 45.100 0.085 0.000 0.763 14 G HN 0.331 nan 8.290 nan 0.000 0.561 15 R N -0.294 120.003 120.500 -0.338 0.000 2.090 15 R HA 0.153 4.493 4.340 0.000 0.000 0.228 15 R C 2.561 178.758 176.300 -0.171 0.000 1.110 15 R CA 0.605 56.390 56.100 -0.526 0.000 0.973 15 R CB -0.380 29.495 30.300 -0.707 0.000 0.869 15 R HN 0.345 nan 8.270 nan 0.000 0.440 16 L N 0.212 121.372 121.223 -0.105 0.000 2.240 16 L HA -0.070 4.270 4.340 0.000 0.000 0.211 16 L C 2.303 179.161 176.870 -0.020 0.000 1.106 16 L CA 0.456 55.252 54.840 -0.073 0.000 0.793 16 L CB -0.198 41.796 42.059 -0.108 0.000 0.927 16 L HN -0.004 nan 8.230 nan 0.000 0.446 17 V N 0.382 120.303 119.914 0.012 0.000 2.358 17 V HA -0.297 3.823 4.120 0.000 0.000 0.246 17 V C 2.358 178.484 176.094 0.052 0.000 1.047 17 V CA 1.738 64.056 62.300 0.031 0.000 1.035 17 V CB -0.134 31.719 31.823 0.049 0.000 0.658 17 V HN 0.377 nan 8.190 nan 0.000 0.452 18 L N -0.315 120.964 121.223 0.093 0.000 2.046 18 L HA -0.197 4.143 4.340 0.000 0.000 0.208 18 L C 2.793 179.747 176.870 0.141 0.000 1.077 18 L CA 1.730 56.652 54.840 0.137 0.000 0.747 18 L CB -0.318 41.881 42.059 0.234 0.000 0.896 18 L HN 0.211 nan 8.230 nan 0.000 0.432 19 R N -0.239 120.341 120.500 0.133 0.000 2.081 19 R HA -0.160 4.180 4.340 0.000 0.000 0.235 19 R C 2.333 178.681 176.300 0.081 0.000 1.131 19 R CA 1.358 57.564 56.100 0.177 0.000 0.960 19 R CB -0.590 29.784 30.300 0.124 0.000 0.856 19 R HN 0.540 nan 8.270 nan 0.000 0.436 20 A N 0.553 123.392 122.820 0.031 0.000 1.933 20 A HA -0.188 4.132 4.320 0.000 0.000 0.218 20 A C 2.412 180.003 177.584 0.012 0.000 1.175 20 A CA 1.461 53.499 52.037 0.001 0.000 0.628 20 A CB -0.764 18.226 19.000 -0.017 0.000 0.814 20 A HN 0.447 nan 8.150 nan 0.000 0.444 21 C N -1.008 118.313 119.300 0.034 0.000 2.446 21 C HA -0.095 4.365 4.460 0.000 0.000 0.277 21 C C 2.802 177.818 174.990 0.044 0.000 1.275 21 C CA 1.205 60.243 59.018 0.034 0.000 1.727 21 C CB -0.972 26.794 27.740 0.044 0.000 2.010 21 C HN 0.582 nan 8.230 nan 0.000 0.486 22 M N 0.780 120.429 119.600 0.082 0.000 2.337 22 M HA -0.131 4.349 4.480 0.000 0.000 0.261 22 M C 1.707 178.021 176.300 0.024 0.000 1.067 22 M CA 1.506 56.858 55.300 0.087 0.000 1.074 22 M CB -1.245 31.464 32.600 0.181 0.000 1.395 22 M HN 0.554 nan 8.290 nan 0.000 0.431 23 E N -0.429 119.774 120.200 0.004 0.000 2.489 23 E HA 0.057 4.407 4.350 0.000 0.000 0.193 23 E C 0.244 176.833 176.600 -0.018 0.000 1.057 23 E CA 0.073 56.459 56.400 -0.023 0.000 0.866 23 E CB 0.373 30.051 29.700 -0.036 0.000 0.916 23 E HN 0.463 nan 8.360 nan 0.000 0.500 24 R N 0.369 120.865 120.500 -0.007 0.000 2.778 24 R HA 0.277 4.617 4.340 0.000 0.000 0.277 24 R C 0.240 176.538 176.300 -0.003 0.000 0.977 24 R CA -0.494 55.601 56.100 -0.009 0.000 0.950 24 R CB 0.868 31.162 30.300 -0.011 0.000 1.165 24 R HN -0.133 nan 8.270 nan 0.000 0.474 25 N N 0.415 119.111 118.700 -0.006 0.000 2.236 25 N HA -0.055 4.685 4.740 0.000 0.000 0.196 25 N C -0.166 175.342 175.510 -0.003 0.000 1.114 25 N CA 0.292 53.340 53.050 -0.003 0.000 0.859 25 N CB 0.468 38.952 38.487 -0.005 0.000 0.982 25 N HN 0.569 nan 8.380 nan 0.000 0.493 26 D N -0.839 119.558 120.400 -0.005 0.000 2.369 26 D HA 0.176 4.816 4.640 0.000 0.000 0.211 26 D C 0.280 176.575 176.300 -0.008 0.000 1.077 26 D CA -0.082 53.914 54.000 -0.007 0.000 0.842 26 D CB 0.599 41.394 40.800 -0.008 0.000 0.947 26 D HN 0.281 nan 8.370 nan 0.000 0.509 27 I N -0.482 120.085 120.570 -0.005 0.000 2.775 27 I HA 0.393 4.563 4.170 0.000 0.000 0.295 27 I C -1.801 174.319 176.117 0.005 0.000 1.287 27 I CA -0.251 61.045 61.300 -0.006 0.000 1.029 27 I CB 2.264 40.256 38.000 -0.013 0.000 1.282 27 I HN -0.230 nan 8.210 nan 0.000 0.426 28 T N 5.750 120.308 114.554 0.007 0.000 2.886 28 T HA 0.431 4.781 4.350 0.000 0.000 0.292 28 T C -0.878 173.836 174.700 0.023 0.000 1.012 28 T CA -0.418 61.694 62.100 0.020 0.000 0.982 28 T CB 2.056 70.936 68.868 0.021 0.000 1.018 28 T HN 0.269 nan 8.240 nan 0.000 0.451 29 V N 3.634 123.570 119.914 0.036 0.000 2.488 29 V HA 0.191 4.311 4.120 0.000 0.000 0.277 29 V C 0.788 176.911 176.094 0.048 0.000 1.046 29 V CA -0.040 62.286 62.300 0.043 0.000 0.986 29 V CB 1.238 33.097 31.823 0.060 0.000 0.989 29 V HN 0.872 nan 8.190 nan 0.000 0.475 30 V N 3.202 123.156 119.914 0.066 0.000 3.612 30 V HA 0.556 4.676 4.120 0.000 0.000 0.268 30 V C 0.568 176.735 176.094 0.122 0.000 1.365 30 V CA 0.790 63.139 62.300 0.081 0.000 1.044 30 V CB 0.413 32.290 31.823 0.090 0.000 0.820 30 V HN 0.908 nan 8.190 nan 0.000 0.444 31 A N 0.285 123.217 122.820 0.188 0.000 2.574 31 A HA 0.860 5.180 4.320 0.000 0.000 0.297 31 A C -1.468 176.310 177.584 0.322 0.000 1.062 31 A CA -0.343 51.868 52.037 0.291 0.000 0.686 31 A CB 1.794 21.145 19.000 0.584 0.000 1.285 31 A HN 0.131 nan 8.150 nan 0.000 0.403 32 I N 1.130 121.814 120.570 0.191 0.000 2.686 32 I HA 0.423 4.593 4.170 0.000 0.000 0.295 32 I C -0.789 175.412 176.117 0.139 0.000 1.114 32 I CA -0.656 60.709 61.300 0.108 0.000 1.038 32 I CB 2.683 40.494 38.000 -0.315 0.000 1.238 32 I HN 0.719 nan 8.210 nan 0.000 0.420 33 N N 3.687 122.529 118.700 0.236 0.000 2.352 33 N HA 0.463 5.203 4.740 0.000 0.000 0.291 33 N C -1.909 173.707 175.510 0.177 0.000 1.040 33 N CA -0.350 52.812 53.050 0.188 0.000 0.864 33 N CB 1.874 40.460 38.487 0.166 0.000 1.440 33 N HN 0.555 nan 8.380 nan 0.000 0.483 34 D N 3.758 124.222 120.400 0.106 0.000 2.419 34 D HA 0.179 4.819 4.640 0.000 0.000 0.219 34 D C -2.328 173.976 176.300 0.006 0.000 1.349 34 D CA -1.043 53.027 54.000 0.118 0.000 0.964 34 D CB 2.185 43.097 40.800 0.188 0.000 1.463 34 D HN 0.380 nan 8.370 nan 0.000 0.573 35 P HA 0.008 nan 4.420 nan 0.000 0.230 35 P C 0.782 177.808 177.300 -0.457 0.000 1.158 35 P CA 0.308 63.194 63.100 -0.357 0.000 0.769 35 P CB -0.031 31.347 31.700 -0.537 0.000 0.807 36 F N -0.762 119.241 119.950 0.088 0.000 2.639 36 F HA 0.407 4.934 4.527 0.000 0.000 0.300 36 F C 1.118 176.976 175.800 0.097 0.000 1.109 36 F CA 0.059 58.111 58.000 0.086 0.000 1.335 36 F CB -0.091 38.950 39.000 0.067 0.000 1.014 36 F HN -0.198 nan 8.300 nan 0.000 0.537 37 M N 0.129 119.839 119.600 0.184 0.000 2.324 37 M HA 0.264 4.744 4.480 0.000 0.000 0.288 37 M C -1.054 175.350 176.300 0.173 0.000 1.097 37 M CA -0.653 54.763 55.300 0.193 0.000 0.928 37 M CB 2.205 34.870 32.600 0.108 0.000 1.648 37 M HN -0.176 nan 8.290 nan 0.000 0.460 38 D N 1.369 121.913 120.400 0.240 0.000 2.377 38 D HA 0.140 4.780 4.640 0.000 0.000 0.245 38 D C 1.112 177.486 176.300 0.123 0.000 1.196 38 D CA -0.225 53.858 54.000 0.138 0.000 0.962 38 D CB 1.417 42.289 40.800 0.120 0.000 1.127 38 D HN 0.300 nan 8.370 nan 0.000 0.471 39 V N 0.955 120.899 119.914 0.050 0.000 2.490 39 V HA -0.237 3.883 4.120 0.000 0.000 0.250 39 V C 1.981 178.120 176.094 0.075 0.000 1.061 39 V CA 1.731 64.041 62.300 0.018 0.000 1.064 39 V CB -0.531 31.273 31.823 -0.032 0.000 0.670 39 V HN 0.420 nan 8.190 nan 0.000 0.461 40 E N -0.778 119.480 120.200 0.096 0.000 2.072 40 E HA -0.170 4.180 4.350 0.000 0.000 0.191 40 E C 2.078 178.822 176.600 0.239 0.000 0.985 40 E CA 1.054 57.526 56.400 0.120 0.000 0.801 40 E CB -0.441 29.298 29.700 0.064 0.000 0.750 40 E HN 0.622 nan 8.360 nan 0.000 0.452 41 Y N 0.603 120.968 120.300 0.109 0.000 2.181 41 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 41 Y C 2.000 178.054 175.900 0.256 0.000 1.146 41 Y CA 1.187 59.392 58.100 0.175 0.000 1.164 41 Y CB -0.417 38.128 38.460 0.142 0.000 0.982 41 Y HN 0.044 nan 8.280 nan 0.000 0.515 42 M N -0.921 118.886 119.600 0.344 0.000 2.108 42 M HA -0.236 4.244 4.480 0.000 0.000 0.261 42 M C 2.440 178.914 176.300 0.290 0.000 1.066 42 M CA 1.841 57.315 55.300 0.290 0.000 1.107 42 M CB -0.511 32.133 32.600 0.074 0.000 1.356 42 M HN 0.270 nan 8.290 nan 0.000 0.406 43 A N -0.439 122.503 122.820 0.203 0.000 1.883 43 A HA -0.241 4.079 4.320 0.000 0.000 0.217 43 A C 1.997 179.689 177.584 0.180 0.000 1.186 43 A CA 1.686 53.803 52.037 0.133 0.000 0.624 43 A CB -1.180 17.881 19.000 0.102 0.000 0.822 43 A HN 0.609 nan 8.150 nan 0.000 0.444 44 Y N 0.547 120.962 120.300 0.191 0.000 2.128 44 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 44 Y C 1.915 177.978 175.900 0.272 0.000 1.154 44 Y CA 2.010 60.272 58.100 0.271 0.000 1.149 44 Y CB -0.360 38.304 38.460 0.341 0.000 0.976 44 Y HN 0.201 nan 8.280 nan 0.000 0.505 45 L N -0.442 120.908 121.223 0.211 0.000 2.275 45 L HA -0.155 4.185 4.340 0.000 0.000 0.215 45 L C 2.225 179.044 176.870 -0.084 0.000 1.119 45 L CA 0.754 55.600 54.840 0.010 0.000 0.790 45 L CB -0.466 41.628 42.059 0.059 0.000 0.919 45 L HN 0.359 nan 8.230 nan 0.000 0.443 46 L N -0.116 121.085 121.223 -0.037 0.000 2.162 46 L HA -0.101 4.239 4.340 0.000 0.000 0.205 46 L C 2.412 179.166 176.870 -0.194 0.000 1.086 46 L CA 1.606 56.361 54.840 -0.142 0.000 0.778 46 L CB -0.525 41.472 42.059 -0.103 0.000 0.928 46 L HN 0.062 nan 8.230 nan 0.000 0.446 47 K N -1.399 118.863 120.400 -0.229 0.000 2.057 47 K HA -0.141 4.179 4.320 0.000 0.000 0.207 47 K C -0.385 175.918 176.600 -0.495 0.000 1.049 47 K CA 1.061 57.128 56.287 -0.367 0.000 0.931 47 K CB -0.059 32.121 32.500 -0.534 0.000 0.714 47 K HN 0.264 nan 8.250 nan 0.000 0.440 48 Y N -0.014 120.191 120.300 -0.158 0.000 2.468 48 Y HA 0.365 4.915 4.550 0.000 0.000 0.342 48 Y C -0.634 175.190 175.900 -0.127 0.000 1.021 48 Y CA -1.321 56.684 58.100 -0.158 0.000 1.079 48 Y CB 1.770 40.050 38.460 -0.299 0.000 1.226 48 Y HN -0.050 nan 8.280 nan 0.000 0.460 49 D N 0.324 120.792 120.400 0.113 0.000 2.890 49 D HA 0.165 4.805 4.640 0.000 0.000 0.233 49 D C -0.312 176.016 176.300 0.046 0.000 1.306 49 D CA -0.130 53.911 54.000 0.068 0.000 0.929 49 D CB 2.047 42.910 40.800 0.105 0.000 1.512 49 D HN 0.557 nan 8.370 nan 0.000 0.568 50 S N 1.442 117.152 115.700 0.015 0.000 2.507 50 S HA -0.041 4.429 4.470 0.000 0.000 0.235 50 S C 1.562 176.126 174.600 -0.061 0.000 0.988 50 S CA 0.450 58.643 58.200 -0.010 0.000 0.944 50 S CB 0.522 63.718 63.200 -0.007 0.000 0.762 50 S HN 0.443 nan 8.310 nan 0.000 0.526 51 V N -0.346 119.493 119.914 -0.124 0.000 3.090 51 V HA 0.115 4.235 4.120 0.000 0.000 0.237 51 V C 1.085 176.950 176.094 -0.382 0.000 1.209 51 V CA 0.393 62.512 62.300 -0.302 0.000 1.209 51 V CB -0.162 31.366 31.823 -0.491 0.000 0.971 51 V HN 0.436 nan 8.190 nan 0.000 0.477 52 H N 0.809 119.888 119.070 0.014 0.000 2.517 52 H HA 0.470 5.026 4.556 0.000 0.000 0.282 52 H C 1.238 176.576 175.328 0.017 0.000 1.023 52 H CA 0.857 56.913 56.048 0.014 0.000 1.169 52 H CB 0.187 29.960 29.762 0.017 0.000 1.454 52 H HN 0.475 nan 8.280 nan 0.000 0.556 53 G N 1.681 110.531 108.800 0.084 0.000 2.855 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.352 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.352 53 G C -0.316 174.638 174.900 0.091 0.000 1.415 53 G CA -0.696 44.449 45.100 0.076 0.000 0.871 53 G HN 0.344 nan 8.290 nan 0.000 0.543 54 N N -0.514 118.233 118.700 0.077 0.000 2.395 54 N HA 0.301 5.041 4.740 0.000 0.000 0.246 54 N C 0.371 175.915 175.510 0.056 0.000 1.246 54 N CA -0.048 53.031 53.050 0.049 0.000 0.879 54 N CB 0.234 38.738 38.487 0.028 0.000 1.098 54 N HN 0.586 nan 8.380 nan 0.000 0.444 55 F N 1.574 121.464 119.950 -0.101 0.000 2.578 55 F HA -0.013 4.515 4.527 0.000 0.000 0.376 55 F C 0.884 176.652 175.800 -0.053 0.000 1.085 55 F CA -0.475 57.482 58.000 -0.072 0.000 1.260 55 F CB 0.144 39.090 39.000 -0.089 0.000 1.095 55 F HN 0.390 nan 8.300 nan 0.000 0.573 56 N N 4.352 122.585 118.700 -0.778 0.000 2.605 56 N HA 0.494 5.234 4.740 0.000 0.000 0.258 56 N C -0.143 174.835 175.510 -0.886 0.000 1.156 56 N CA 0.846 53.523 53.050 -0.621 0.000 1.008 56 N CB -0.091 38.153 38.487 -0.405 0.000 1.354 56 N HN 0.993 nan 8.380 nan 0.000 0.509 57 G N 0.383 108.858 108.800 -0.542 0.000 2.332 57 G HA2 0.149 4.109 3.960 0.000 0.000 0.265 57 G HA3 0.149 4.109 3.960 0.000 0.000 0.265 57 G C -1.237 173.730 174.900 0.112 0.000 1.329 57 G CA -0.271 44.684 45.100 -0.241 0.000 0.949 57 G HN 0.552 nan 8.290 nan 0.000 0.476 58 T N -2.343 112.361 114.554 0.250 0.000 2.885 58 T HA 0.760 5.110 4.350 0.000 0.000 0.285 58 T C -0.868 173.961 174.700 0.215 0.000 1.019 58 T CA -0.727 61.497 62.100 0.206 0.000 1.010 58 T CB 2.029 70.958 68.868 0.102 0.000 1.022 58 T HN 1.387 nan 8.240 nan 0.000 0.466 59 V N 2.563 122.538 119.914 0.101 0.000 2.569 59 V HA 0.619 4.739 4.120 0.000 0.000 0.301 59 V C -0.957 175.142 176.094 0.007 0.000 1.044 59 V CA -0.711 61.587 62.300 -0.004 0.000 0.874 59 V CB 1.638 33.385 31.823 -0.128 0.000 1.002 59 V HN 0.969 nan 8.190 nan 0.000 0.424 60 E N 2.617 122.820 120.200 0.004 0.000 2.367 60 E HA 0.529 4.879 4.350 0.000 0.000 0.273 60 E C -1.250 175.349 176.600 -0.001 0.000 0.903 60 E CA -0.736 55.670 56.400 0.011 0.000 0.764 60 E CB 3.014 32.725 29.700 0.017 0.000 1.252 60 E HN 0.338 nan 8.360 nan 0.000 0.446 61 V N 1.493 121.410 119.914 0.006 0.000 2.488 61 V HA 0.219 4.339 4.120 0.000 0.000 0.277 61 V C 0.345 176.432 176.094 -0.012 0.000 1.046 61 V CA -0.041 62.256 62.300 -0.006 0.000 0.986 61 V CB 1.283 33.109 31.823 0.006 0.000 0.989 61 V HN 0.551 nan 8.190 nan 0.000 0.475 62 S N 4.063 119.747 115.700 -0.026 0.000 2.622 62 S HA 0.617 5.087 4.470 0.000 0.000 0.283 62 S C 0.630 175.208 174.600 -0.036 0.000 1.197 62 S CA 0.401 58.585 58.200 -0.026 0.000 1.146 62 S CB 0.216 63.400 63.200 -0.027 0.000 1.007 62 S HN 1.557 nan 8.310 nan 0.000 0.478 63 G N 5.526 114.310 108.800 -0.028 0.000 2.601 63 G HA2 -0.350 3.610 3.960 0.000 0.000 0.306 63 G HA3 -0.350 3.610 3.960 0.000 0.000 0.306 63 G C 0.560 175.434 174.900 -0.043 0.000 1.172 63 G CA 0.827 45.908 45.100 -0.033 0.000 0.966 63 G HN 0.994 nan 8.290 nan 0.000 0.542 64 K N 0.533 120.894 120.400 -0.065 0.000 2.413 64 K HA 0.401 4.721 4.320 0.000 0.000 0.204 64 K C -0.285 176.238 176.600 -0.129 0.000 1.041 64 K CA 0.294 56.530 56.287 -0.085 0.000 1.082 64 K CB 0.639 33.086 32.500 -0.088 0.000 0.871 64 K HN 0.454 nan 8.250 nan 0.000 0.535 65 D N 0.964 121.292 120.400 -0.121 0.000 2.621 65 D HA 0.415 5.055 4.640 0.000 0.000 0.255 65 D C -0.401 175.835 176.300 -0.108 0.000 1.122 65 D CA -0.605 53.304 54.000 -0.151 0.000 1.096 65 D CB 1.499 42.208 40.800 -0.153 0.000 1.282 65 D HN -0.038 nan 8.370 nan 0.000 0.619 66 L N 0.207 121.362 121.223 -0.113 0.000 2.330 66 L HA 0.449 4.789 4.340 0.000 0.000 0.271 66 L C -0.449 176.386 176.870 -0.058 0.000 1.013 66 L CA -0.803 53.986 54.840 -0.084 0.000 0.816 66 L CB 2.216 44.208 42.059 -0.111 0.000 1.287 66 L HN 0.325 nan 8.230 nan 0.000 0.435 67 C N 4.482 123.761 119.300 -0.036 0.000 2.335 67 C HA 0.564 5.024 4.460 0.000 0.000 0.318 67 C C -0.156 174.835 174.990 0.001 0.000 1.150 67 C CA -0.506 58.505 59.018 -0.013 0.000 1.466 67 C CB -1.000 26.738 27.740 -0.003 0.000 2.024 67 C HN 0.578 nan 8.230 nan 0.000 0.429 68 I N 6.495 127.071 120.570 0.010 0.000 2.330 68 I HA 0.328 4.498 4.170 0.000 0.000 0.289 68 I C 0.130 176.309 176.117 0.104 0.000 1.001 68 I CA -0.176 61.153 61.300 0.049 0.000 1.193 68 I CB 0.808 38.816 38.000 0.014 0.000 1.345 68 I HN 0.623 nan 8.210 nan 0.000 0.461 69 N N 5.516 124.302 118.700 0.144 0.000 2.714 69 N HA -0.219 4.521 4.740 0.000 0.000 0.252 69 N C 0.986 176.535 175.510 0.064 0.000 1.014 69 N CA 1.256 54.373 53.050 0.111 0.000 0.735 69 N CB -0.853 37.708 38.487 0.123 0.000 0.924 69 N HN 1.180 nan 8.380 nan 0.000 0.540 70 G N -1.251 107.579 108.800 0.050 0.000 2.458 70 G HA2 -0.398 3.562 3.960 0.000 0.000 0.237 70 G HA3 -0.398 3.562 3.960 0.000 0.000 0.237 70 G C 0.155 175.070 174.900 0.026 0.000 1.113 70 G CA 0.806 45.925 45.100 0.032 0.000 0.655 70 G HN 0.531 nan 8.290 nan 0.000 0.513 71 K N 0.959 121.378 120.400 0.032 0.000 2.401 71 K HA 0.476 4.796 4.320 0.000 0.000 0.278 71 K C 0.388 176.996 176.600 0.013 0.000 1.018 71 K CA -0.277 56.025 56.287 0.025 0.000 0.981 71 K CB 1.817 34.337 32.500 0.034 0.000 0.933 71 K HN 0.125 nan 8.250 nan 0.000 0.477 72 V N 3.546 123.463 119.914 0.005 0.000 2.546 72 V HA 0.169 4.289 4.120 0.000 0.000 0.284 72 V C -0.071 176.013 176.094 -0.016 0.000 1.050 72 V CA -0.577 61.716 62.300 -0.011 0.000 0.981 72 V CB 1.470 33.285 31.823 -0.013 0.000 0.990 72 V HN 0.425 nan 8.190 nan 0.000 0.474 73 V N 5.188 125.076 119.914 -0.044 0.000 2.525 73 V HA 0.394 4.514 4.120 0.000 0.000 0.299 73 V C -0.071 175.952 176.094 -0.118 0.000 1.034 73 V CA -1.197 61.070 62.300 -0.055 0.000 0.863 73 V CB 1.870 33.654 31.823 -0.066 0.000 0.999 73 V HN 0.739 nan 8.190 nan 0.000 0.423 74 K N 3.235 123.561 120.400 -0.123 0.000 2.350 74 K HA 0.440 4.760 4.320 0.000 0.000 0.279 74 K C -0.475 175.824 176.600 -0.502 0.000 1.027 74 K CA -0.105 55.994 56.287 -0.312 0.000 0.969 74 K CB 1.670 34.022 32.500 -0.246 0.000 0.954 74 K HN 0.416 nan 8.250 nan 0.000 0.474 75 V N 4.865 124.367 119.914 -0.686 0.000 2.495 75 V HA 0.456 4.576 4.120 0.000 0.000 0.298 75 V C -0.599 174.993 176.094 -0.837 0.000 1.031 75 V CA -0.715 61.232 62.300 -0.589 0.000 0.871 75 V CB 0.745 32.368 31.823 -0.334 0.000 0.988 75 V HN 0.488 nan 8.190 nan 0.000 0.432 76 F N 2.364 122.237 119.950 -0.129 0.000 2.598 76 F HA 0.629 5.156 4.527 0.000 0.000 0.327 76 F C 0.458 176.190 175.800 -0.114 0.000 1.057 76 F CA -0.816 57.098 58.000 -0.143 0.000 0.957 76 F CB 2.134 40.996 39.000 -0.229 0.000 1.278 76 F HN 0.264 nan 8.300 nan 0.000 0.484 77 Q N 1.027 120.883 119.800 0.093 0.000 2.129 77 Q HA 0.465 4.805 4.340 0.000 0.000 0.274 77 Q C -0.516 175.464 176.000 -0.034 0.000 0.854 77 Q CA -0.297 55.507 55.803 0.001 0.000 1.123 77 Q CB 1.289 30.014 28.738 -0.021 0.000 1.226 77 Q HN 0.604 nan 8.270 nan 0.000 0.454 78 A N 0.414 123.221 122.820 -0.022 0.000 2.409 78 A HA 0.214 4.534 4.320 0.000 0.000 0.262 78 A C 0.921 178.477 177.584 -0.046 0.000 1.113 78 A CA -0.090 51.909 52.037 -0.064 0.000 0.790 78 A CB 0.548 19.471 19.000 -0.129 0.000 1.046 78 A HN 0.306 nan 8.150 nan 0.000 0.496 79 K N 1.030 121.401 120.400 -0.048 0.000 2.211 79 K HA -0.048 4.272 4.320 0.000 0.000 0.201 79 K C -0.142 176.509 176.600 0.086 0.000 1.052 79 K CA 0.834 57.121 56.287 0.001 0.000 0.973 79 K CB 0.165 32.649 32.500 -0.026 0.000 0.766 79 K HN 0.814 nan 8.250 nan 0.000 0.466 80 D N 0.426 120.826 120.400 0.000 0.000 2.317 80 D HA 0.129 4.769 4.640 0.000 0.000 0.234 80 D C -2.005 174.197 176.300 -0.163 0.000 1.112 80 D CA -2.550 51.418 54.000 -0.053 0.000 0.840 80 D CB 1.790 42.558 40.800 -0.053 0.000 1.078 80 D HN -0.143 nan 8.370 nan 0.000 0.486 81 P HA -0.191 nan 4.420 nan 0.000 0.216 81 P C 0.994 178.121 177.300 -0.288 0.000 1.154 81 P CA 1.827 64.670 63.100 -0.428 0.000 0.865 81 P CB 0.134 31.282 31.700 -0.919 0.000 0.789 82 A N -0.245 122.427 122.820 -0.247 0.000 2.070 82 A HA -0.184 4.136 4.320 0.000 0.000 0.220 82 A C 1.851 179.334 177.584 -0.168 0.000 1.159 82 A CA 1.393 53.331 52.037 -0.166 0.000 0.656 82 A CB -0.842 18.082 19.000 -0.127 0.000 0.800 82 A HN 0.122 nan 8.150 nan 0.000 0.453 83 E N -0.394 119.690 120.200 -0.194 0.000 2.476 83 E HA 0.143 4.493 4.350 0.000 0.000 0.191 83 E C -0.198 176.187 176.600 -0.358 0.000 1.064 83 E CA 0.083 56.353 56.400 -0.217 0.000 0.866 83 E CB -0.058 29.544 29.700 -0.163 0.000 0.952 83 E HN 0.662 nan 8.360 nan 0.000 0.492 84 I N 3.663 123.944 120.570 -0.481 0.000 2.325 84 I HA 0.108 4.278 4.170 0.000 0.000 0.291 84 I C -1.915 173.623 176.117 -0.964 0.000 1.019 84 I CA -1.990 58.757 61.300 -0.921 0.000 1.302 84 I CB 1.236 38.504 38.000 -1.220 0.000 1.401 84 I HN -0.289 nan 8.210 nan 0.000 0.485 85 P HA 0.018 nan 4.420 nan 0.000 0.230 85 P C 0.386 177.450 177.300 -0.394 0.000 1.791 85 P CA -0.089 62.663 63.100 -0.581 0.000 1.020 85 P CB -0.224 31.198 31.700 -0.463 0.000 1.977 86 W N 1.797 122.996 121.300 -0.170 0.000 2.333 86 W HA -0.119 4.541 4.660 0.000 0.000 0.316 86 W C 2.595 179.099 176.519 -0.025 0.000 1.215 86 W CA 1.038 58.343 57.345 -0.066 0.000 1.278 86 W CB -1.307 28.130 29.460 -0.038 0.000 1.154 86 W HN 0.196 nan 8.180 nan 0.000 0.486 87 G N 0.454 109.380 108.800 0.209 0.000 2.469 87 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 87 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 87 G C 1.603 176.556 174.900 0.089 0.000 1.150 87 G CA 1.569 46.742 45.100 0.122 0.000 0.763 87 G HN 0.342 nan 8.290 nan 0.000 0.561 88 A N 0.338 123.194 122.820 0.060 0.000 2.015 88 A HA 0.137 4.457 4.320 0.000 0.000 0.219 88 A C 2.509 180.149 177.584 0.094 0.000 1.163 88 A CA 1.942 54.012 52.037 0.055 0.000 0.646 88 A CB -0.250 18.766 19.000 0.027 0.000 0.806 88 A HN 0.286 nan 8.150 nan 0.000 0.448 89 S N -1.347 114.438 115.700 0.142 0.000 2.603 89 S HA 0.334 4.804 4.470 0.000 0.000 0.220 89 S C 1.381 176.075 174.600 0.157 0.000 0.967 89 S CA 0.699 59.013 58.200 0.190 0.000 0.920 89 S CB -0.075 63.317 63.200 0.321 0.000 0.773 89 S HN 1.564 nan 8.310 nan 0.000 0.529 90 G N 1.436 110.314 108.800 0.129 0.000 2.160 90 G HA2 -0.216 3.745 3.960 0.000 0.000 0.251 90 G HA3 -0.216 3.745 3.960 0.000 0.000 0.251 90 G C 0.062 175.019 174.900 0.095 0.000 1.008 90 G CA 0.026 45.183 45.100 0.095 0.000 0.724 90 G HN 0.832 nan 8.290 nan 0.000 0.514 91 A N -0.349 122.557 122.820 0.144 0.000 2.279 91 A HA 0.702 5.022 4.320 0.000 0.000 0.306 91 A C 1.111 178.699 177.584 0.005 0.000 1.300 91 A CA 0.568 52.657 52.037 0.087 0.000 0.925 91 A CB 0.412 19.517 19.000 0.176 0.000 1.152 91 A HN 0.520 nan 8.150 nan 0.000 0.544 92 Q N 2.039 121.818 119.800 -0.034 0.000 2.033 92 Q HA 0.128 4.468 4.340 0.000 0.000 0.196 92 Q C -0.103 175.829 176.000 -0.113 0.000 0.970 92 Q CA 0.994 56.767 55.803 -0.050 0.000 0.828 92 Q CB 0.071 28.789 28.738 -0.034 0.000 0.895 92 Q HN 0.807 nan 8.270 nan 0.000 0.440 93 I N 1.089 121.567 120.570 -0.152 0.000 2.404 93 I HA 0.258 4.428 4.170 0.000 0.000 0.293 93 I C -0.892 175.024 176.117 -0.335 0.000 0.992 93 I CA -0.898 60.283 61.300 -0.198 0.000 1.149 93 I CB 2.042 39.957 38.000 -0.141 0.000 1.315 93 I HN -0.144 nan 8.210 nan 0.000 0.446 94 V N 5.331 124.983 119.914 -0.436 0.000 2.417 94 V HA 0.186 4.306 4.120 0.000 0.000 0.291 94 V C -0.217 175.636 176.094 -0.403 0.000 1.024 94 V CA -0.667 61.238 62.300 -0.657 0.000 0.861 94 V CB 1.769 32.921 31.823 -1.119 0.000 0.985 94 V HN 0.885 nan 8.190 nan 0.000 0.436 95 C N 5.370 124.486 119.300 -0.307 0.000 2.322 95 C HA 0.473 4.933 4.460 0.000 0.000 0.343 95 C C 0.506 175.451 174.990 -0.076 0.000 1.190 95 C CA -0.569 58.373 59.018 -0.127 0.000 1.704 95 C CB -0.492 27.220 27.740 -0.047 0.000 2.293 95 C HN 0.937 nan 8.230 nan 0.000 0.523 96 E N 3.600 123.792 120.200 -0.012 0.000 1.936 96 E HA 0.231 4.582 4.350 0.000 0.000 0.267 96 E C 0.492 177.201 176.600 0.182 0.000 1.076 96 E CA 0.055 56.532 56.400 0.128 0.000 0.870 96 E CB 0.102 29.923 29.700 0.202 0.000 1.093 96 E HN 0.757 nan 8.360 nan 0.000 0.411 97 S N 1.426 117.243 115.700 0.195 0.000 2.661 97 S HA 0.054 4.524 4.470 0.000 0.000 0.245 97 S C 1.009 175.717 174.600 0.180 0.000 1.117 97 S CA -0.008 58.298 58.200 0.178 0.000 1.091 97 S CB -0.047 63.250 63.200 0.161 0.000 0.887 97 S HN 0.419 nan 8.310 nan 0.000 0.491 98 T N -2.534 112.148 114.554 0.214 0.000 3.035 98 T HA 0.399 4.749 4.350 0.000 0.000 0.259 98 T C 1.832 176.561 174.700 0.049 0.000 1.078 98 T CA 0.962 63.161 62.100 0.165 0.000 1.132 98 T CB -0.551 68.442 68.868 0.208 0.000 0.900 98 T HN 1.321 nan 8.240 nan 0.000 0.480 99 G N 0.279 109.104 108.800 0.043 0.000 2.179 99 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 99 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 99 G C 0.761 175.611 174.900 -0.083 0.000 0.977 99 G CA 0.305 45.401 45.100 -0.007 0.000 0.641 99 G HN 0.732 nan 8.290 nan 0.000 0.533 100 V N -0.584 119.195 119.914 -0.225 0.000 3.528 100 V HA 0.420 4.540 4.120 0.000 0.000 0.294 100 V C 0.445 176.240 176.094 -0.498 0.000 1.404 100 V CA 0.528 62.578 62.300 -0.417 0.000 1.065 100 V CB -0.067 31.390 31.823 -0.609 0.000 0.904 100 V HN 0.254 nan 8.190 nan 0.000 0.435 101 F N 0.780 120.783 119.950 0.088 0.000 2.627 101 F HA 0.276 4.803 4.527 0.000 0.000 0.329 101 F C 1.406 177.254 175.800 0.079 0.000 1.378 101 F CA -0.657 57.391 58.000 0.080 0.000 1.134 101 F CB 0.068 39.127 39.000 0.098 0.000 1.229 101 F HN 0.007 nan 8.300 nan 0.000 0.537 102 T N -2.464 112.189 114.554 0.166 0.000 3.393 102 T HA 0.209 4.559 4.350 0.000 0.000 0.248 102 T C 0.470 175.231 174.700 0.103 0.000 0.992 102 T CA -0.004 62.168 62.100 0.120 0.000 0.929 102 T CB -0.869 68.038 68.868 0.065 0.000 1.065 102 T HN 0.305 nan 8.240 nan 0.000 0.597 103 T N -2.811 111.819 114.554 0.127 0.000 2.906 103 T HA 0.450 4.800 4.350 0.000 0.000 0.295 103 T C 0.738 175.497 174.700 0.099 0.000 1.061 103 T CA -0.876 61.281 62.100 0.095 0.000 1.000 103 T CB 2.407 71.326 68.868 0.086 0.000 1.103 103 T HN 0.129 nan 8.240 nan 0.000 0.486 104 E N 0.724 120.973 120.200 0.082 0.000 2.118 104 E HA -0.277 4.073 4.350 0.000 0.000 0.195 104 E C 1.652 178.296 176.600 0.074 0.000 0.992 104 E CA 1.808 58.260 56.400 0.086 0.000 0.804 104 E CB -0.020 29.732 29.700 0.088 0.000 0.741 104 E HN 0.845 nan 8.360 nan 0.000 0.458 105 E N 0.356 120.595 120.200 0.065 0.000 2.031 105 E HA -0.226 4.124 4.350 0.000 0.000 0.193 105 E C 1.994 178.614 176.600 0.033 0.000 0.994 105 E CA 1.514 57.943 56.400 0.048 0.000 0.800 105 E CB 0.111 29.840 29.700 0.049 0.000 0.752 105 E HN 0.183 nan 8.360 nan 0.000 0.447 106 K N -0.155 120.283 120.400 0.063 0.000 2.062 106 K HA -0.016 4.304 4.320 0.000 0.000 0.205 106 K C 2.184 178.743 176.600 -0.067 0.000 1.051 106 K CA 0.881 57.192 56.287 0.040 0.000 0.941 106 K CB -0.064 32.586 32.500 0.249 0.000 0.719 106 K HN 0.111 nan 8.250 nan 0.000 0.440 107 A N 1.693 124.547 122.820 0.057 0.000 1.930 107 A HA -0.145 4.175 4.320 0.000 0.000 0.217 107 A C 2.155 179.782 177.584 0.073 0.000 1.175 107 A CA 1.915 54.012 52.037 0.100 0.000 0.627 107 A CB -0.610 18.500 19.000 0.183 0.000 0.815 107 A HN 0.378 nan 8.150 nan 0.000 0.443 108 S N 0.104 115.834 115.700 0.050 0.000 2.474 108 S HA -0.024 4.446 4.470 0.000 0.000 0.235 108 S C 1.596 176.200 174.600 0.007 0.000 0.997 108 S CA 1.072 59.306 58.200 0.056 0.000 0.949 108 S CB -0.736 62.498 63.200 0.057 0.000 0.766 108 S HN 0.469 nan 8.310 nan 0.000 0.517 109 L N 0.726 121.890 121.223 -0.100 0.000 2.450 109 L HA -0.083 4.257 4.340 0.000 0.000 0.224 109 L C 2.595 179.389 176.870 -0.128 0.000 1.149 109 L CA 0.940 55.686 54.840 -0.157 0.000 0.816 109 L CB -0.729 41.162 42.059 -0.279 0.000 0.932 109 L HN 0.428 nan 8.230 nan 0.000 0.449 110 H N -0.100 118.996 119.070 0.043 0.000 2.428 110 H HA -0.021 4.535 4.556 0.000 0.000 0.296 110 H C 2.325 177.748 175.328 0.158 0.000 1.062 110 H CA 1.037 57.185 56.048 0.167 0.000 1.350 110 H CB 0.092 29.910 29.762 0.092 0.000 1.403 110 H HN 0.354 nan 8.280 nan 0.000 0.533 111 L N 0.590 121.923 121.223 0.182 0.000 2.131 111 L HA -0.186 4.154 4.340 0.000 0.000 0.210 111 L C 2.267 179.196 176.870 0.099 0.000 1.092 111 L CA 1.219 56.131 54.840 0.120 0.000 0.759 111 L CB -0.365 41.742 42.059 0.080 0.000 0.903 111 L HN 0.156 nan 8.230 nan 0.000 0.435 112 K N 0.250 120.692 120.400 0.069 0.000 2.280 112 K HA -0.079 4.241 4.320 0.000 0.000 0.202 112 K C 1.936 178.557 176.600 0.035 0.000 1.047 112 K CA 1.084 57.390 56.287 0.032 0.000 0.942 112 K CB -0.304 32.192 32.500 -0.006 0.000 0.739 112 K HN 0.403 nan 8.250 nan 0.000 0.457 113 G N -0.316 108.538 108.800 0.091 0.000 2.985 113 G HA2 0.156 4.116 3.960 0.000 0.000 0.209 113 G HA3 0.156 4.116 3.960 0.000 0.000 0.209 113 G C 0.871 175.841 174.900 0.116 0.000 1.165 113 G CA 0.435 45.571 45.100 0.061 0.000 0.776 113 G HN 0.401 nan 8.290 nan 0.000 0.541 114 G N -1.169 107.716 108.800 0.143 0.000 2.284 114 G HA2 0.159 4.119 3.960 0.000 0.000 0.201 114 G HA3 0.159 4.119 3.960 0.000 0.000 0.201 114 G C 0.642 175.623 174.900 0.135 0.000 0.998 114 G CA 0.152 45.325 45.100 0.122 0.000 0.651 114 G HN 1.227 nan 8.290 nan 0.000 0.489 115 A N 0.299 123.229 122.820 0.183 0.000 2.466 115 A HA 0.626 4.946 4.320 0.000 0.000 0.238 115 A C 1.221 178.820 177.584 0.025 0.000 1.074 115 A CA 1.354 53.415 52.037 0.041 0.000 0.774 115 A CB 0.309 19.233 19.000 -0.128 0.000 1.015 115 A HN 0.381 nan 8.150 nan 0.000 0.498 116 K N -0.007 120.386 120.400 -0.012 0.000 2.313 116 K HA 0.119 4.439 4.320 0.000 0.000 0.197 116 K C -0.133 176.474 176.600 0.013 0.000 1.061 116 K CA 0.623 56.915 56.287 0.009 0.000 0.980 116 K CB 0.196 32.700 32.500 0.006 0.000 0.888 116 K HN 0.502 nan 8.250 nan 0.000 0.502 117 K N 1.087 121.473 120.400 -0.024 0.000 2.469 117 K HA 0.430 4.750 4.320 0.000 0.000 0.254 117 K C -1.116 175.446 176.600 -0.064 0.000 0.939 117 K CA -0.696 55.586 56.287 -0.008 0.000 0.812 117 K CB 2.805 35.299 32.500 -0.009 0.000 1.301 117 K HN -0.248 nan 8.250 nan 0.000 0.433 118 V N 2.981 122.884 119.914 -0.018 0.000 2.638 118 V HA 0.544 4.664 4.120 0.000 0.000 0.306 118 V C -0.381 175.706 176.094 -0.012 0.000 1.052 118 V CA -0.848 61.425 62.300 -0.044 0.000 0.885 118 V CB 2.014 33.860 31.823 0.039 0.000 0.999 118 V HN 0.600 nan 8.190 nan 0.000 0.424 119 I N 5.215 125.760 120.570 -0.042 0.000 2.411 119 I HA 0.460 4.630 4.170 0.000 0.000 0.284 119 I C -0.438 175.699 176.117 0.033 0.000 1.012 119 I CA -0.397 60.898 61.300 -0.008 0.000 1.119 119 I CB 1.748 39.721 38.000 -0.046 0.000 1.261 119 I HN 0.450 nan 8.210 nan 0.000 0.448 120 I N 5.102 125.716 120.570 0.074 0.000 2.471 120 I HA 0.030 4.200 4.170 0.000 0.000 0.286 120 I C 1.228 177.429 176.117 0.138 0.000 1.079 120 I CA 0.050 61.418 61.300 0.113 0.000 1.398 120 I CB 1.178 39.246 38.000 0.113 0.000 1.403 120 I HN 0.652 nan 8.210 nan 0.000 0.530 121 S N 5.100 120.904 115.700 0.174 0.000 2.930 121 S HA 0.581 5.051 4.470 0.000 0.000 0.257 121 S C 0.129 174.874 174.600 0.240 0.000 1.208 121 S CA -0.237 58.139 58.200 0.293 0.000 1.233 121 S CB -0.389 62.988 63.200 0.295 0.000 0.900 121 S HN 0.789 nan 8.310 nan 0.000 0.472 122 A N 1.092 124.017 122.820 0.176 0.000 2.544 122 A HA 0.708 5.028 4.320 0.000 0.000 0.291 122 A C -3.242 174.380 177.584 0.064 0.000 1.055 122 A CA -1.465 50.617 52.037 0.075 0.000 0.651 122 A CB 0.282 19.296 19.000 0.024 0.000 1.296 122 A HN 0.259 nan 8.150 nan 0.000 0.431 123 P HA 0.338 nan 4.420 nan 0.000 0.271 123 P C -2.678 174.628 177.300 0.010 0.000 1.218 123 P CA -0.671 62.434 63.100 0.009 0.000 0.780 123 P CB 0.177 31.871 31.700 -0.009 0.000 0.901 124 P HA 0.270 nan 4.420 nan 0.000 0.279 124 P C 0.212 177.516 177.300 0.007 0.000 1.252 124 P CA -0.450 62.658 63.100 0.014 0.000 0.811 124 P CB 1.444 33.147 31.700 0.006 0.000 1.035 125 K N 0.095 120.506 120.400 0.018 0.000 2.426 125 K HA 0.040 4.360 4.320 0.000 0.000 0.193 125 K C 0.868 177.474 176.600 0.011 0.000 1.028 125 K CA 0.573 56.867 56.287 0.012 0.000 1.047 125 K CB 0.101 32.612 32.500 0.018 0.000 0.821 125 K HN 0.604 nan 8.250 nan 0.000 0.513 126 D N -1.104 119.305 120.400 0.014 0.000 2.720 126 D HA 0.043 4.683 4.640 0.000 0.000 0.232 126 D C 0.244 176.545 176.300 0.002 0.000 1.173 126 D CA -0.585 53.424 54.000 0.015 0.000 1.082 126 D CB -0.080 40.737 40.800 0.029 0.000 1.235 126 D HN -0.306 nan 8.370 nan 0.000 0.636 127 N N -0.606 118.099 118.700 0.009 0.000 2.362 127 N HA 0.105 4.845 4.740 0.000 0.000 0.204 127 N C -0.174 175.316 175.510 -0.033 0.000 1.166 127 N CA -0.030 53.017 53.050 -0.005 0.000 0.831 127 N CB 0.345 38.844 38.487 0.021 0.000 1.008 127 N HN 0.171 nan 8.380 nan 0.000 0.472 128 V N 4.206 124.099 119.914 -0.035 0.000 2.557 128 V HA 0.017 4.137 4.120 0.000 0.000 0.301 128 V C -1.650 174.323 176.094 -0.201 0.000 1.026 128 V CA -0.845 61.406 62.300 -0.082 0.000 1.137 128 V CB 0.398 32.204 31.823 -0.028 0.000 0.917 128 V HN 0.145 nan 8.190 nan 0.000 0.484 129 P HA 0.140 nan 4.420 nan 0.000 0.268 129 P C -0.716 176.226 177.300 -0.597 0.000 1.205 129 P CA -0.067 62.692 63.100 -0.569 0.000 0.771 129 P CB 0.692 31.850 31.700 -0.903 0.000 0.858 130 M N 2.974 122.214 119.600 -0.600 0.000 2.336 130 M HA 0.390 4.871 4.480 0.000 0.000 0.342 130 M C -0.790 175.125 176.300 -0.642 0.000 1.128 130 M CA -0.541 54.490 55.300 -0.448 0.000 1.016 130 M CB 1.348 33.819 32.600 -0.214 0.000 1.665 130 M HN 0.285 nan 8.290 nan 0.000 0.445 131 Y N 1.035 121.304 120.300 -0.052 0.000 2.425 131 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 131 Y C -0.490 175.372 175.900 -0.064 0.000 0.969 131 Y CA -1.033 57.034 58.100 -0.055 0.000 1.052 131 Y CB 1.787 40.211 38.460 -0.061 0.000 1.215 131 Y HN 0.297 nan 8.280 nan 0.000 0.451 132 V N 4.995 124.961 119.914 0.086 0.000 2.407 132 V HA 0.262 4.382 4.120 0.000 0.000 0.291 132 V C -0.170 175.913 176.094 -0.018 0.000 1.018 132 V CA -1.067 61.243 62.300 0.017 0.000 0.842 132 V CB 1.165 32.990 31.823 0.003 0.000 0.996 132 V HN 0.708 nan 8.190 nan 0.000 0.426 133 M N 3.359 122.924 119.600 -0.059 0.000 2.261 133 M HA 0.165 4.645 4.480 0.000 0.000 0.350 133 M C 1.488 177.743 176.300 -0.075 0.000 1.343 133 M CA 1.498 56.734 55.300 -0.106 0.000 1.003 133 M CB -0.660 31.875 32.600 -0.109 0.000 1.848 133 M HN 1.082 nan 8.290 nan 0.000 0.456 134 G N 2.632 111.375 108.800 -0.095 0.000 2.199 134 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 134 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 134 G C 0.536 175.410 174.900 -0.043 0.000 0.982 134 G CA 0.330 45.395 45.100 -0.058 0.000 0.632 134 G HN 0.556 nan 8.290 nan 0.000 0.529 135 V N 0.289 120.180 119.914 -0.039 0.000 2.948 135 V HA 0.244 4.364 4.120 0.000 0.000 0.234 135 V C 1.462 177.554 176.094 -0.003 0.000 1.205 135 V CA 1.728 64.016 62.300 -0.020 0.000 1.234 135 V CB 0.440 32.254 31.823 -0.014 0.000 1.020 135 V HN 0.715 nan 8.190 nan 0.000 0.491 136 N N 0.104 118.817 118.700 0.021 0.000 2.073 136 N HA -0.043 4.697 4.740 0.000 0.000 0.227 136 N C 0.847 176.441 175.510 0.141 0.000 1.367 136 N CA 0.493 53.590 53.050 0.079 0.000 0.775 136 N CB -1.028 37.522 38.487 0.104 0.000 1.234 136 N HN 0.494 nan 8.380 nan 0.000 0.512 137 N N 1.235 119.937 118.700 0.003 0.000 2.289 137 N HA -0.176 4.564 4.740 0.000 0.000 0.184 137 N C 1.108 176.491 175.510 -0.212 0.000 1.016 137 N CA 1.997 54.952 53.050 -0.158 0.000 0.872 137 N CB -0.839 37.406 38.487 -0.404 0.000 0.973 137 N HN 0.339 nan 8.380 nan 0.000 0.433 138 T N -2.183 112.291 114.554 -0.134 0.000 3.113 138 T HA 0.033 4.383 4.350 0.000 0.000 0.263 138 T C 1.312 176.091 174.700 0.131 0.000 1.143 138 T CA 0.591 62.721 62.100 0.049 0.000 1.090 138 T CB -0.200 68.693 68.868 0.041 0.000 0.922 138 T HN 0.297 nan 8.240 nan 0.000 0.521 139 E N -0.030 120.251 120.200 0.136 0.000 2.502 139 E HA 0.095 4.445 4.350 0.000 0.000 0.194 139 E C -0.117 176.623 176.600 0.233 0.000 1.062 139 E CA -0.370 56.149 56.400 0.198 0.000 0.867 139 E CB -0.020 29.837 29.700 0.262 0.000 0.888 139 E HN 0.707 nan 8.360 nan 0.000 0.510 140 Y N 1.849 122.099 120.300 -0.084 0.000 2.497 140 Y HA 0.006 4.556 4.550 0.000 0.000 0.334 140 Y C -0.219 175.714 175.900 0.054 0.000 1.199 140 Y CA -0.272 57.698 58.100 -0.217 0.000 1.425 140 Y CB 0.619 38.804 38.460 -0.459 0.000 1.291 140 Y HN -0.207 nan 8.280 nan 0.000 0.562 141 D N 8.408 128.432 120.400 -0.627 0.000 2.476 141 D HA 0.207 4.847 4.640 0.000 0.000 0.251 141 D C -2.192 173.614 176.300 -0.822 0.000 1.291 141 D CA -1.917 51.730 54.000 -0.587 0.000 0.939 141 D CB 2.182 42.855 40.800 -0.211 0.000 1.221 141 D HN 0.374 nan 8.370 nan 0.000 0.567 142 P HA -0.165 nan 4.420 nan 0.000 0.218 142 P C 1.207 178.389 177.300 -0.195 0.000 1.148 142 P CA 0.921 63.778 63.100 -0.406 0.000 0.822 142 P CB 0.221 31.808 31.700 -0.187 0.000 0.784 143 S N -1.059 114.510 115.700 -0.218 0.000 2.522 143 S HA 0.017 4.487 4.470 0.000 0.000 0.227 143 S C 1.777 176.245 174.600 -0.220 0.000 0.986 143 S CA 0.444 58.544 58.200 -0.165 0.000 0.929 143 S CB -0.586 62.529 63.200 -0.143 0.000 0.769 143 S HN 0.214 nan 8.310 nan 0.000 0.529 144 K N -0.381 119.810 120.400 -0.347 0.000 2.214 144 K HA 0.297 4.618 4.320 0.000 0.000 0.201 144 K C -0.610 175.528 176.600 -0.769 0.000 1.049 144 K CA 0.440 56.340 56.287 -0.645 0.000 0.978 144 K CB 0.170 32.093 32.500 -0.961 0.000 0.842 144 K HN 0.373 nan 8.250 nan 0.000 0.474 145 F N 0.360 120.342 119.950 0.052 0.000 2.551 145 F HA 0.362 4.889 4.527 0.000 0.000 0.316 145 F C 0.697 176.604 175.800 0.178 0.000 1.089 145 F CA -1.107 56.981 58.000 0.146 0.000 0.915 145 F CB 1.283 40.438 39.000 0.258 0.000 1.186 145 F HN -0.190 nan 8.300 nan 0.000 0.456 146 N N 0.412 119.307 118.700 0.325 0.000 2.210 146 N HA 0.179 4.919 4.740 0.000 0.000 0.203 146 N C -0.903 174.726 175.510 0.198 0.000 1.175 146 N CA 0.492 53.673 53.050 0.218 0.000 0.894 146 N CB 1.692 40.260 38.487 0.135 0.000 1.041 146 N HN 0.207 nan 8.380 nan 0.000 0.506 147 V N 3.141 123.200 119.914 0.242 0.000 2.525 147 V HA 0.521 4.641 4.120 0.000 0.000 0.299 147 V C -0.032 176.158 176.094 0.160 0.000 1.034 147 V CA -0.863 61.539 62.300 0.170 0.000 0.863 147 V CB 2.006 33.917 31.823 0.147 0.000 0.999 147 V HN 0.047 nan 8.190 nan 0.000 0.423 148 I N 1.248 121.887 120.570 0.115 0.000 3.322 148 I HA 0.924 5.094 4.170 0.000 0.000 0.313 148 I C -0.511 175.638 176.117 0.053 0.000 1.129 148 I CA -0.712 60.643 61.300 0.091 0.000 0.963 148 I CB 2.502 40.634 38.000 0.220 0.000 1.273 148 I HN 0.518 nan 8.210 nan 0.000 0.473 149 S N 0.872 116.587 115.700 0.024 0.000 2.526 149 S HA 0.393 4.863 4.470 0.000 0.000 0.293 149 S C -0.305 174.321 174.600 0.043 0.000 1.092 149 S CA -0.599 57.616 58.200 0.024 0.000 0.980 149 S CB 1.391 64.581 63.200 -0.016 0.000 1.048 149 S HN 0.769 nan 8.310 nan 0.000 0.483 150 N N 2.914 121.658 118.700 0.074 0.000 2.276 150 N HA 0.448 5.188 4.740 0.000 0.000 0.212 150 N C 0.591 176.191 175.510 0.151 0.000 1.127 150 N CA 0.769 53.849 53.050 0.051 0.000 0.834 150 N CB -0.099 38.336 38.487 -0.087 0.000 1.014 150 N HN 0.998 nan 8.380 nan 0.000 0.491 151 A N -0.643 122.254 122.820 0.129 0.000 5.949 151 A HA -0.197 4.123 4.320 0.000 0.000 0.275 151 A C 0.380 178.093 177.584 0.214 0.000 2.055 151 A CA 0.783 52.892 52.037 0.120 0.000 0.713 151 A CB -2.097 16.945 19.000 0.070 0.000 1.146 151 A HN 0.818 nan 8.150 nan 0.000 0.370 152 S N -1.639 114.136 115.700 0.124 0.000 2.747 152 S HA 0.529 4.999 4.470 0.000 0.000 0.300 152 S C 1.396 176.023 174.600 0.045 0.000 1.121 152 S CA 0.259 58.453 58.200 -0.010 0.000 0.995 152 S CB 0.991 64.165 63.200 -0.043 0.000 1.113 152 S HN 2.376 nan 8.310 nan 0.000 0.547 153 C N -0.205 119.019 119.300 -0.127 0.000 2.446 153 C HA 0.018 4.478 4.460 0.000 0.000 0.277 153 C C 2.524 177.548 174.990 0.057 0.000 1.275 153 C CA 1.216 60.310 59.018 0.127 0.000 1.727 153 C CB -2.253 25.613 27.740 0.209 0.000 2.010 153 C HN 0.894 nan 8.230 nan 0.000 0.486 154 T N 1.364 115.950 114.554 0.053 0.000 2.746 154 T HA -0.121 4.229 4.350 0.000 0.000 0.267 154 T C 1.864 176.451 174.700 -0.188 0.000 1.039 154 T CA 2.359 64.378 62.100 -0.134 0.000 1.142 154 T CB -0.667 68.237 68.868 0.060 0.000 0.866 154 T HN 0.695 nan 8.240 nan 0.000 0.444 155 T N 2.323 116.836 114.554 -0.069 0.000 2.867 155 T HA -0.055 4.295 4.350 0.000 0.000 0.268 155 T C 1.931 176.597 174.700 -0.057 0.000 1.057 155 T CA 0.712 62.780 62.100 -0.053 0.000 1.136 155 T CB -0.274 68.587 68.868 -0.012 0.000 0.874 155 T HN 0.384 nan 8.240 nan 0.000 0.466 156 N N 0.369 119.057 118.700 -0.020 0.000 2.381 156 N HA -0.064 4.676 4.740 0.000 0.000 0.182 156 N C 2.042 177.501 175.510 -0.085 0.000 1.025 156 N CA 0.652 53.700 53.050 -0.004 0.000 0.888 156 N CB -0.178 38.370 38.487 0.102 0.000 0.965 156 N HN 0.409 nan 8.380 nan 0.000 0.438 157 C N 0.026 119.177 119.300 -0.249 0.000 2.538 157 C HA 0.137 4.597 4.460 0.000 0.000 0.281 157 C C 2.571 177.444 174.990 -0.196 0.000 1.320 157 C CA -0.036 58.791 59.018 -0.319 0.000 1.714 157 C CB -0.989 26.232 27.740 -0.865 0.000 2.095 157 C HN 0.297 nan 8.230 nan 0.000 0.497 158 L N 2.298 123.406 121.223 -0.192 0.000 2.044 158 L HA 0.216 4.556 4.340 0.000 0.000 0.205 158 L C 2.686 179.510 176.870 -0.077 0.000 1.075 158 L CA 2.475 57.246 54.840 -0.114 0.000 0.747 158 L CB -1.217 40.784 42.059 -0.098 0.000 0.903 158 L HN 0.380 nan 8.230 nan 0.000 0.435 159 A N 0.295 123.075 122.820 -0.067 0.000 1.884 159 A HA -0.182 4.138 4.320 0.000 0.000 0.219 159 A C 0.154 177.711 177.584 -0.045 0.000 1.197 159 A CA 2.344 54.352 52.037 -0.047 0.000 0.637 159 A CB -2.176 16.802 19.000 -0.036 0.000 0.827 159 A HN 0.436 nan 8.150 nan 0.000 0.450 160 P HA -0.148 nan 4.420 nan 0.000 0.215 160 P C 1.740 179.005 177.300 -0.058 0.000 1.157 160 P CA 1.105 64.182 63.100 -0.038 0.000 0.868 160 P CB -0.104 31.585 31.700 -0.018 0.000 0.788 161 L N -0.334 120.846 121.223 -0.071 0.000 2.017 161 L HA -0.125 4.215 4.340 0.000 0.000 0.208 161 L C 2.235 179.052 176.870 -0.088 0.000 1.073 161 L CA 2.196 56.972 54.840 -0.107 0.000 0.745 161 L CB -1.543 40.452 42.059 -0.107 0.000 0.894 161 L HN -0.120 nan 8.230 nan 0.000 0.432 162 A N -0.513 122.270 122.820 -0.061 0.000 1.902 162 A HA -0.284 4.037 4.320 0.000 0.000 0.217 162 A C 2.458 180.019 177.584 -0.039 0.000 1.181 162 A CA 2.062 54.074 52.037 -0.041 0.000 0.623 162 A CB -0.685 18.295 19.000 -0.034 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.443 163 K N -0.206 120.166 120.400 -0.046 0.000 2.026 163 K HA -0.122 4.198 4.320 0.000 0.000 0.208 163 K C 1.846 178.408 176.600 -0.063 0.000 1.048 163 K CA 1.752 58.011 56.287 -0.046 0.000 0.929 163 K CB -0.348 32.126 32.500 -0.043 0.000 0.713 163 K HN 0.498 nan 8.250 nan 0.000 0.439 164 I N 1.252 121.776 120.570 -0.077 0.000 2.179 164 I HA -0.291 3.879 4.170 0.000 0.000 0.242 164 I C 2.181 178.238 176.117 -0.101 0.000 1.088 164 I CA 0.824 62.062 61.300 -0.102 0.000 1.357 164 I CB -0.255 37.673 38.000 -0.120 0.000 1.051 164 I HN 0.217 nan 8.210 nan 0.000 0.409 165 I N 0.701 121.244 120.570 -0.045 0.000 2.252 165 I HA -0.249 3.921 4.170 0.000 0.000 0.245 165 I C 2.280 178.423 176.117 0.044 0.000 1.102 165 I CA 1.571 62.910 61.300 0.066 0.000 1.385 165 I CB -1.660 36.387 38.000 0.078 0.000 1.064 165 I HN 0.328 nan 8.210 nan 0.000 0.414 166 N N 1.321 120.019 118.700 -0.003 0.000 2.142 166 N HA -0.184 4.556 4.740 0.000 0.000 0.186 166 N C 1.408 176.887 175.510 -0.052 0.000 1.023 166 N CA 1.476 54.522 53.050 -0.007 0.000 0.852 166 N CB -0.007 38.473 38.487 -0.011 0.000 0.998 166 N HN 0.167 nan 8.380 nan 0.000 0.424 167 D N -0.105 120.241 120.400 -0.090 0.000 2.144 167 D HA -0.102 4.538 4.640 0.000 0.000 0.199 167 D C 1.711 177.889 176.300 -0.204 0.000 0.984 167 D CA 0.944 54.872 54.000 -0.120 0.000 0.834 167 D CB 0.041 40.772 40.800 -0.115 0.000 0.955 167 D HN 0.236 nan 8.370 nan 0.000 0.465 168 K N -0.554 119.635 120.400 -0.352 0.000 2.067 168 K HA 0.049 4.369 4.320 0.000 0.000 0.203 168 K C 1.683 177.817 176.600 -0.777 0.000 1.048 168 K CA 0.688 56.555 56.287 -0.700 0.000 0.954 168 K CB -0.086 31.709 32.500 -1.176 0.000 0.737 168 K HN 0.239 nan 8.250 nan 0.000 0.444 169 F N -0.403 119.534 119.950 -0.021 0.000 2.740 169 F HA 0.322 4.849 4.527 0.000 0.000 0.304 169 F C 0.730 176.527 175.800 -0.005 0.000 1.098 169 F CA 0.005 58.000 58.000 -0.009 0.000 1.258 169 F CB 0.255 39.252 39.000 -0.005 0.000 1.061 169 F HN 0.066 nan 8.300 nan 0.000 0.598 170 G N 2.086 110.955 108.800 0.115 0.000 3.153 170 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 170 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 170 G C -0.823 174.132 174.900 0.093 0.000 0.995 170 G CA -0.918 44.226 45.100 0.074 0.000 0.783 170 G HN 0.181 nan 8.290 nan 0.000 0.551 171 I N 3.328 123.935 120.570 0.061 0.000 2.307 171 I HA 0.167 4.337 4.170 0.000 0.000 0.289 171 I C 1.734 177.880 176.117 0.047 0.000 1.021 171 I CA -0.904 60.431 61.300 0.058 0.000 1.224 171 I CB 1.353 39.378 38.000 0.041 0.000 1.376 171 I HN 0.374 nan 8.210 nan 0.000 0.470 172 V N 5.577 125.524 119.914 0.055 0.000 2.270 172 V HA -0.116 4.004 4.120 0.000 0.000 0.245 172 V C 0.750 176.869 176.094 0.041 0.000 1.043 172 V CA 1.486 63.813 62.300 0.045 0.000 1.014 172 V CB -0.565 31.286 31.823 0.047 0.000 0.645 172 V HN 0.918 nan 8.190 nan 0.000 0.447 173 E N -1.238 118.995 120.200 0.056 0.000 2.388 173 E HA 0.577 4.927 4.350 0.000 0.000 0.280 173 E C -0.728 175.913 176.600 0.068 0.000 1.019 173 E CA -0.420 56.011 56.400 0.052 0.000 0.806 173 E CB 1.927 31.656 29.700 0.048 0.000 1.246 173 E HN 0.206 nan 8.360 nan 0.000 0.443 174 G N 1.218 110.048 108.800 0.050 0.000 2.718 174 G HA2 0.566 4.526 3.960 0.000 0.000 0.295 174 G HA3 0.566 4.526 3.960 0.000 0.000 0.295 174 G C -1.646 173.271 174.900 0.029 0.000 1.421 174 G CA -0.818 44.308 45.100 0.043 0.000 0.902 174 G HN 0.364 nan 8.290 nan 0.000 0.501 175 L N 1.831 123.067 121.223 0.023 0.000 2.362 175 L HA 0.681 5.021 4.340 0.000 0.000 0.275 175 L C -0.069 176.797 176.870 -0.007 0.000 0.998 175 L CA -0.774 54.074 54.840 0.013 0.000 0.820 175 L CB 2.300 44.375 42.059 0.027 0.000 1.270 175 L HN 0.488 nan 8.230 nan 0.000 0.415 176 M N 2.232 121.827 119.600 -0.008 0.000 2.528 176 M HA 0.568 5.048 4.480 0.000 0.000 0.321 176 M C -1.428 174.866 176.300 -0.010 0.000 1.153 176 M CA -0.114 55.176 55.300 -0.015 0.000 0.951 176 M CB 2.300 34.890 32.600 -0.016 0.000 1.705 176 M HN 0.510 nan 8.290 nan 0.000 0.451 177 T N 1.981 116.527 114.554 -0.013 0.000 2.881 177 T HA 0.400 4.750 4.350 0.000 0.000 0.290 177 T C -1.036 173.668 174.700 0.006 0.000 1.000 177 T CA -0.383 61.714 62.100 -0.004 0.000 0.978 177 T CB 1.687 70.547 68.868 -0.014 0.000 0.997 177 T HN 0.705 nan 8.240 nan 0.000 0.443 178 T N 2.602 117.179 114.554 0.039 0.000 2.786 178 T HA 0.521 4.871 4.350 0.000 0.000 0.283 178 T C -0.542 174.207 174.700 0.080 0.000 0.992 178 T CA -0.466 61.685 62.100 0.086 0.000 0.954 178 T CB 0.484 69.467 68.868 0.191 0.000 0.934 178 T HN 0.331 nan 8.240 nan 0.000 0.440 179 V N 7.481 127.411 119.914 0.027 0.000 2.389 179 V HA 0.319 4.439 4.120 0.000 0.000 0.264 179 V C 0.299 176.408 176.094 0.026 0.000 1.049 179 V CA -0.586 61.724 62.300 0.017 0.000 0.932 179 V CB 0.261 32.062 31.823 -0.037 0.000 1.011 179 V HN 0.796 nan 8.190 nan 0.000 0.475 180 H N 3.535 122.592 119.070 -0.022 0.000 2.469 180 H HA 0.446 5.002 4.556 0.000 0.000 0.342 180 H C 0.245 175.555 175.328 -0.030 0.000 1.115 180 H CA -0.339 55.686 56.048 -0.038 0.000 1.204 180 H CB 2.155 31.915 29.762 -0.004 0.000 1.492 180 H HN 0.710 nan 8.280 nan 0.000 0.499 181 S N 3.801 119.450 115.700 -0.085 0.000 2.589 181 S HA 0.195 4.665 4.470 0.000 0.000 0.265 181 S C 0.448 175.157 174.600 0.181 0.000 1.342 181 S CA -0.879 57.333 58.200 0.019 0.000 1.005 181 S CB 0.467 63.626 63.200 -0.068 0.000 0.909 181 S HN 0.477 nan 8.310 nan 0.000 0.555 182 L N 0.026 121.309 121.223 0.099 0.000 2.476 182 L HA 0.680 5.020 4.340 0.000 0.000 0.264 182 L C 0.605 177.529 176.870 0.091 0.000 1.224 182 L CA -0.337 54.557 54.840 0.090 0.000 0.821 182 L CB -0.751 41.336 42.059 0.046 0.000 1.101 182 L HN 0.955 nan 8.230 nan 0.000 0.488 183 T N -3.203 111.384 114.554 0.055 0.000 2.864 183 T HA 0.729 5.079 4.350 0.000 0.000 0.289 183 T C 0.841 175.550 174.700 0.015 0.000 1.082 183 T CA -0.385 61.738 62.100 0.038 0.000 1.009 183 T CB 1.275 70.150 68.868 0.012 0.000 1.234 183 T HN 0.818 nan 8.240 nan 0.000 0.526 184 A N 0.633 123.458 122.820 0.008 0.000 2.070 184 A HA -0.067 4.253 4.320 0.000 0.000 0.220 184 A C 2.025 179.602 177.584 -0.011 0.000 1.159 184 A CA 1.167 53.203 52.037 -0.001 0.000 0.656 184 A CB -1.060 17.937 19.000 -0.005 0.000 0.800 184 A HN 0.807 nan 8.150 nan 0.000 0.453 185 N N 0.088 118.780 118.700 -0.014 0.000 2.331 185 N HA -0.073 4.667 4.740 0.000 0.000 0.180 185 N C 0.656 176.160 175.510 -0.010 0.000 1.019 185 N CA 0.527 53.566 53.050 -0.018 0.000 0.881 185 N CB -0.063 38.409 38.487 -0.025 0.000 0.972 185 N HN 0.687 nan 8.380 nan 0.000 0.435 186 Q N 0.382 120.180 119.800 -0.004 0.000 2.382 186 Q HA 0.404 4.744 4.340 0.000 0.000 0.229 186 Q C -0.198 175.802 176.000 0.001 0.000 1.006 186 Q CA -0.064 55.741 55.803 0.003 0.000 0.916 186 Q CB 1.312 30.055 28.738 0.009 0.000 1.235 186 Q HN 0.112 nan 8.270 nan 0.000 0.512 187 L N -0.018 121.206 121.223 0.003 0.000 2.330 187 L HA 0.311 4.651 4.340 0.000 0.000 0.271 187 L C 1.346 178.217 176.870 0.001 0.000 1.013 187 L CA -0.525 54.314 54.840 -0.001 0.000 0.816 187 L CB 1.669 43.725 42.059 -0.005 0.000 1.287 187 L HN 0.841 nan 8.230 nan 0.000 0.435 188 T N -1.742 112.812 114.554 0.000 0.000 2.951 188 T HA 0.039 4.389 4.350 0.000 0.000 0.268 188 T C 0.449 175.148 174.700 -0.001 0.000 1.073 188 T CA 0.632 62.733 62.100 0.002 0.000 1.134 188 T CB -0.171 68.698 68.868 0.003 0.000 0.884 188 T HN 0.426 nan 8.240 nan 0.000 0.479 189 V N -2.082 117.829 119.914 -0.005 0.000 3.078 189 V HA 0.552 4.672 4.120 0.000 0.000 0.311 189 V C -1.588 174.497 176.094 -0.014 0.000 1.138 189 V CA -1.622 60.673 62.300 -0.009 0.000 1.007 189 V CB 1.801 33.617 31.823 -0.010 0.000 1.045 189 V HN -0.044 nan 8.190 nan 0.000 0.432 190 D N 2.025 122.415 120.400 -0.017 0.000 2.520 190 D HA 0.494 5.134 4.640 0.000 0.000 0.243 190 D C 0.414 176.691 176.300 -0.038 0.000 1.160 190 D CA 1.817 55.801 54.000 -0.027 0.000 0.877 190 D CB 0.925 41.706 40.800 -0.032 0.000 1.150 190 D HN 1.219 nan 8.370 nan 0.000 0.494 191 G N 1.907 110.681 108.800 -0.044 0.000 2.663 191 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 191 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 191 G C -3.034 171.827 174.900 -0.066 0.000 1.372 191 G CA -0.981 44.087 45.100 -0.053 0.000 0.781 191 G HN 0.243 nan 8.290 nan 0.000 0.491 192 P HA 0.336 nan 4.420 nan 0.000 0.281 192 P C -0.073 177.216 177.300 -0.018 0.000 1.252 192 P CA -0.004 63.055 63.100 -0.068 0.000 0.778 192 P CB 1.488 33.148 31.700 -0.066 0.000 0.895 193 S N 2.575 118.287 115.700 0.020 0.000 2.576 193 S HA 0.079 4.549 4.470 0.000 0.000 0.276 193 S C 0.460 175.083 174.600 0.038 0.000 1.339 193 S CA -0.497 57.730 58.200 0.044 0.000 1.039 193 S CB 0.316 63.573 63.200 0.096 0.000 0.902 193 S HN 0.422 nan 8.310 nan 0.000 0.516 194 K N 1.134 121.544 120.400 0.017 0.000 2.430 194 K HA 0.216 4.536 4.320 0.000 0.000 0.280 194 K C 1.179 177.792 176.600 0.022 0.000 1.063 194 K CA 0.872 57.164 56.287 0.007 0.000 1.071 194 K CB -0.549 31.943 32.500 -0.013 0.000 0.899 194 K HN 0.889 nan 8.250 nan 0.000 0.473 195 G N 2.823 111.640 108.800 0.028 0.000 2.234 195 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 195 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 195 G C 0.696 175.638 174.900 0.070 0.000 0.997 195 G CA 0.038 45.161 45.100 0.037 0.000 0.623 195 G HN 1.508 nan 8.290 nan 0.000 0.514 196 G N -0.249 108.614 108.800 0.105 0.000 2.160 196 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 196 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 196 G C 0.870 175.928 174.900 0.263 0.000 1.008 196 G CA 1.879 47.097 45.100 0.198 0.000 0.724 196 G HN 0.901 nan 8.290 nan 0.000 0.514 197 K N -0.587 119.909 120.400 0.161 0.000 2.312 197 K HA 0.089 4.409 4.320 0.000 0.000 0.223 197 K C 0.636 177.255 176.600 0.033 0.000 1.043 197 K CA -0.028 56.288 56.287 0.049 0.000 0.981 197 K CB -0.036 32.466 32.500 0.004 0.000 1.142 197 K HN 0.099 nan 8.250 nan 0.000 0.463 198 D N 1.060 121.491 120.400 0.053 0.000 2.479 198 D HA -0.095 4.545 4.640 0.000 0.000 0.253 198 D C 0.416 176.838 176.300 0.202 0.000 1.278 198 D CA 0.074 54.109 54.000 0.057 0.000 1.145 198 D CB -0.082 40.737 40.800 0.031 0.000 1.118 198 D HN 0.204 nan 8.370 nan 0.000 0.513 199 W N 2.713 124.005 121.300 -0.013 0.000 2.338 199 W HA -0.126 4.534 4.660 0.000 0.000 0.304 199 W C 2.128 178.640 176.519 -0.011 0.000 1.212 199 W CA 0.330 57.668 57.345 -0.011 0.000 1.264 199 W CB -0.636 28.818 29.460 -0.009 0.000 1.142 199 W HN 0.437 nan 8.180 nan 0.000 0.512 200 R N -0.012 120.620 120.500 0.220 0.000 2.096 200 R HA -0.066 4.274 4.340 0.000 0.000 0.235 200 R C 2.290 178.638 176.300 0.080 0.000 1.127 200 R CA 1.541 57.713 56.100 0.121 0.000 0.968 200 R CB -0.919 29.427 30.300 0.077 0.000 0.861 200 R HN 0.061 nan 8.270 nan 0.000 0.440 201 A N 0.640 123.505 122.820 0.075 0.000 2.121 201 A HA -0.034 4.286 4.320 0.000 0.000 0.218 201 A C 2.032 179.640 177.584 0.040 0.000 1.154 201 A CA 1.425 53.489 52.037 0.044 0.000 0.679 201 A CB -0.441 18.578 19.000 0.032 0.000 0.795 201 A HN 0.450 nan 8.150 nan 0.000 0.458 202 G N -1.129 107.704 108.800 0.054 0.000 3.042 202 G HA2 0.158 4.118 3.960 0.000 0.000 0.212 202 G HA3 0.158 4.118 3.960 0.000 0.000 0.212 202 G C 0.642 175.548 174.900 0.009 0.000 1.166 202 G CA -0.463 44.652 45.100 0.025 0.000 0.767 202 G HN 0.231 nan 8.290 nan 0.000 0.546 203 R N -0.034 120.478 120.500 0.020 0.000 2.459 203 R HA 0.175 4.515 4.340 0.000 0.000 0.281 203 R C 0.094 176.399 176.300 0.008 0.000 1.050 203 R CA -0.897 55.210 56.100 0.011 0.000 1.055 203 R CB 0.662 30.975 30.300 0.022 0.000 1.045 203 R HN 0.053 nan 8.270 nan 0.000 0.495 204 C N 2.788 122.090 119.300 0.003 0.000 2.067 204 C HA -0.074 4.386 4.460 0.000 0.000 0.408 204 C C 1.958 176.953 174.990 0.008 0.000 1.539 204 C CA 0.335 59.355 59.018 0.003 0.000 1.434 204 C CB -1.506 26.235 27.740 0.001 0.000 2.621 204 C HN 0.818 nan 8.230 nan 0.000 0.610 205 A N 5.031 127.857 122.820 0.010 0.000 1.969 205 A HA 0.111 4.431 4.320 0.000 0.000 0.218 205 A C 2.269 179.861 177.584 0.014 0.000 1.169 205 A CA 1.695 53.740 52.037 0.014 0.000 0.635 205 A CB -0.829 18.180 19.000 0.014 0.000 0.810 205 A HN 1.273 nan 8.150 nan 0.000 0.445 206 G N 0.424 109.230 108.800 0.010 0.000 2.509 206 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 206 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 206 G C 0.881 175.786 174.900 0.009 0.000 1.124 206 G CA 1.159 46.264 45.100 0.009 0.000 0.776 206 G HN 0.742 nan 8.290 nan 0.000 0.547 207 N N -0.962 117.744 118.700 0.009 0.000 2.184 207 N HA 0.090 4.830 4.740 0.000 0.000 0.234 207 N C -0.490 175.027 175.510 0.011 0.000 1.282 207 N CA -0.514 52.541 53.050 0.009 0.000 0.877 207 N CB -0.018 38.473 38.487 0.006 0.000 1.184 207 N HN 0.004 nan 8.380 nan 0.000 0.510 208 N N 0.602 119.310 118.700 0.013 0.000 2.292 208 N HA 0.433 5.173 4.740 0.000 0.000 0.303 208 N C -0.928 174.593 175.510 0.018 0.000 1.140 208 N CA -0.439 52.620 53.050 0.016 0.000 0.788 208 N CB 2.343 40.840 38.487 0.017 0.000 1.361 208 N HN 0.031 nan 8.380 nan 0.000 0.489 209 I N 2.350 122.932 120.570 0.019 0.000 2.321 209 I HA 0.367 4.537 4.170 0.000 0.000 0.291 209 I C -0.195 175.934 176.117 0.021 0.000 0.998 209 I CA -0.388 60.924 61.300 0.020 0.000 1.227 209 I CB 0.835 38.845 38.000 0.017 0.000 1.368 209 I HN 0.248 nan 8.210 nan 0.000 0.466 210 I N 8.678 129.262 120.570 0.023 0.000 2.411 210 I HA 0.336 4.506 4.170 0.000 0.000 0.284 210 I C -2.420 173.709 176.117 0.020 0.000 1.012 210 I CA -2.050 59.264 61.300 0.024 0.000 1.119 210 I CB 1.667 39.682 38.000 0.025 0.000 1.261 210 I HN 0.212 nan 8.210 nan 0.000 0.448 211 P HA 0.289 nan 4.420 nan 0.000 0.271 211 P C -0.760 176.543 177.300 0.006 0.000 1.218 211 P CA -0.067 63.039 63.100 0.011 0.000 0.780 211 P CB 0.998 32.704 31.700 0.010 0.000 0.901 212 A N 1.650 124.468 122.820 -0.003 0.000 2.609 212 A HA 0.663 4.983 4.320 0.000 0.000 0.291 212 A C -0.677 176.894 177.584 -0.022 0.000 1.096 212 A CA -0.426 51.602 52.037 -0.015 0.000 0.684 212 A CB 0.940 19.925 19.000 -0.025 0.000 1.282 212 A HN 0.347 nan 8.150 nan 0.000 0.412 213 S N -0.124 115.558 115.700 -0.031 0.000 2.646 213 S HA 0.859 5.329 4.470 0.000 0.000 0.276 213 S C -0.393 174.184 174.600 -0.038 0.000 1.222 213 S CA -0.228 57.953 58.200 -0.032 0.000 1.014 213 S CB 1.299 64.476 63.200 -0.037 0.000 0.991 213 S HN 0.840 nan 8.310 nan 0.000 0.533 214 T N 0.551 115.086 114.554 -0.033 0.000 3.159 214 T HA 0.402 4.752 4.350 0.000 0.000 0.343 214 T C 0.662 175.345 174.700 -0.028 0.000 1.364 214 T CA -0.696 61.383 62.100 -0.035 0.000 1.102 214 T CB 1.492 70.342 68.868 -0.029 0.000 1.263 214 T HN 0.667 nan 8.240 nan 0.000 0.477 215 G N 0.452 109.234 108.800 -0.030 0.000 3.042 215 G HA2 0.357 4.317 3.960 0.000 0.000 0.212 215 G HA3 0.357 4.317 3.960 0.000 0.000 0.212 215 G C 1.514 176.399 174.900 -0.025 0.000 1.166 215 G CA 0.516 45.601 45.100 -0.026 0.000 0.767 215 G HN 0.886 nan 8.290 nan 0.000 0.546 216 A N 1.592 124.398 122.820 -0.024 0.000 1.903 216 A HA 0.029 4.349 4.320 0.000 0.000 0.219 216 A C 2.801 180.369 177.584 -0.027 0.000 1.191 216 A CA 2.537 54.559 52.037 -0.025 0.000 0.638 216 A CB -0.887 18.100 19.000 -0.021 0.000 0.823 216 A HN 0.797 nan 8.150 nan 0.000 0.451 217 A N -0.830 121.976 122.820 -0.023 0.000 1.883 217 A HA -0.202 4.118 4.320 0.000 0.000 0.217 217 A C 2.168 179.740 177.584 -0.021 0.000 1.186 217 A CA 1.999 54.023 52.037 -0.022 0.000 0.624 217 A CB -0.490 18.500 19.000 -0.016 0.000 0.822 217 A HN 0.540 nan 8.150 nan 0.000 0.444 218 K N -0.658 119.730 120.400 -0.020 0.000 2.097 218 K HA -0.054 4.266 4.320 0.000 0.000 0.206 218 K C 2.240 178.825 176.600 -0.025 0.000 1.049 218 K CA 0.952 57.228 56.287 -0.020 0.000 0.933 218 K CB -0.282 32.206 32.500 -0.019 0.000 0.717 218 K HN 0.453 nan 8.250 nan 0.000 0.442 219 A N 0.806 123.609 122.820 -0.028 0.000 1.978 219 A HA -0.125 4.195 4.320 0.000 0.000 0.220 219 A C 2.188 179.750 177.584 -0.036 0.000 1.170 219 A CA 1.311 53.327 52.037 -0.034 0.000 0.636 219 A CB -0.534 18.446 19.000 -0.033 0.000 0.810 219 A HN 0.101 nan 8.150 nan 0.000 0.448 220 V N -0.122 119.773 119.914 -0.032 0.000 2.568 220 V HA -0.204 3.916 4.120 0.000 0.000 0.253 220 V C 2.649 178.726 176.094 -0.029 0.000 1.072 220 V CA 1.822 64.103 62.300 -0.032 0.000 1.084 220 V CB -1.232 30.572 31.823 -0.031 0.000 0.676 220 V HN 0.636 nan 8.190 nan 0.000 0.469 221 G N -0.887 107.898 108.800 -0.025 0.000 2.534 221 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 221 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 221 G C 1.647 176.532 174.900 -0.025 0.000 1.128 221 G CA 0.366 45.453 45.100 -0.021 0.000 0.784 221 G HN 0.475 nan 8.290 nan 0.000 0.542 222 K N -0.349 120.029 120.400 -0.036 0.000 2.202 222 K HA 0.144 4.464 4.320 0.000 0.000 0.201 222 K C 2.392 178.958 176.600 -0.056 0.000 1.051 222 K CA 0.233 56.491 56.287 -0.047 0.000 0.977 222 K CB 0.184 32.647 32.500 -0.062 0.000 0.792 222 K HN 0.165 nan 8.250 nan 0.000 0.469 223 V N 1.607 121.488 119.914 -0.056 0.000 2.667 223 V HA -0.057 4.063 4.120 0.000 0.000 0.252 223 V C 1.111 177.190 176.094 -0.025 0.000 1.065 223 V CA 1.148 63.417 62.300 -0.051 0.000 1.083 223 V CB -0.160 31.636 31.823 -0.045 0.000 0.692 223 V HN 0.207 nan 8.190 nan 0.000 0.468 224 I N 0.231 120.787 120.570 -0.023 0.000 2.668 224 I HA 0.230 4.400 4.170 0.000 0.000 0.276 224 I C -1.868 174.241 176.117 -0.012 0.000 1.139 224 I CA -1.551 59.740 61.300 -0.014 0.000 1.133 224 I CB 1.707 39.697 38.000 -0.017 0.000 1.327 224 I HN 0.076 nan 8.210 nan 0.000 0.520 225 P HA -0.299 nan 4.420 nan 0.000 0.218 225 P C 1.685 178.982 177.300 -0.004 0.000 1.154 225 P CA 1.644 64.740 63.100 -0.006 0.000 0.872 225 P CB 0.327 32.027 31.700 0.000 0.000 0.790 226 A N -1.216 121.602 122.820 -0.004 0.000 2.076 226 A HA -0.150 4.170 4.320 0.000 0.000 0.220 226 A C 1.937 179.519 177.584 -0.003 0.000 1.160 226 A CA 1.361 53.396 52.037 -0.003 0.000 0.653 226 A CB -1.425 17.573 19.000 -0.005 0.000 0.801 226 A HN 0.205 nan 8.150 nan 0.000 0.455 227 L N -0.566 120.654 121.223 -0.005 0.000 2.628 227 L HA 0.093 4.433 4.340 0.000 0.000 0.229 227 L C 0.633 177.500 176.870 -0.005 0.000 1.137 227 L CA -0.428 54.409 54.840 -0.004 0.000 0.909 227 L CB -0.582 41.473 42.059 -0.007 0.000 1.137 227 L HN 0.418 nan 8.230 nan 0.000 0.470 228 N N 0.688 119.385 118.700 -0.006 0.000 2.412 228 N HA 0.100 4.840 4.740 0.000 0.000 0.258 228 N C 1.314 176.822 175.510 -0.004 0.000 1.236 228 N CA 1.230 54.276 53.050 -0.007 0.000 0.882 228 N CB 0.542 39.025 38.487 -0.006 0.000 1.066 228 N HN 0.268 nan 8.380 nan 0.000 0.465 229 G N 2.742 111.540 108.800 -0.004 0.000 2.189 229 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 229 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 229 G C 0.749 175.651 174.900 0.002 0.000 0.975 229 G CA 0.734 45.833 45.100 -0.002 0.000 0.644 229 G HN 0.668 nan 8.290 nan 0.000 0.537 230 K N -0.769 119.633 120.400 0.003 0.000 2.353 230 K HA 0.479 4.799 4.320 0.000 0.000 0.195 230 K C 0.617 177.223 176.600 0.010 0.000 1.031 230 K CA 0.277 56.569 56.287 0.009 0.000 1.079 230 K CB 0.525 33.031 32.500 0.011 0.000 0.857 230 K HN 0.398 nan 8.250 nan 0.000 0.535 231 L N -0.383 120.842 121.223 0.003 0.000 2.409 231 L HA 0.455 4.795 4.340 0.000 0.000 0.262 231 L C -0.430 176.438 176.870 -0.002 0.000 0.992 231 L CA -0.734 54.107 54.840 0.002 0.000 0.817 231 L CB 2.401 44.457 42.059 -0.005 0.000 1.350 231 L HN -0.207 nan 8.230 nan 0.000 0.411 232 T N 0.117 114.670 114.554 -0.001 0.000 2.739 232 T HA 0.862 5.212 4.350 0.000 0.000 0.303 232 T C -1.041 173.656 174.700 -0.004 0.000 1.389 232 T CA 0.142 62.239 62.100 -0.005 0.000 1.001 232 T CB 2.149 71.015 68.868 -0.003 0.000 1.436 232 T HN 1.013 nan 8.240 nan 0.000 0.500 233 G N 0.617 109.413 108.800 -0.006 0.000 2.340 233 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 233 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 233 G C -1.677 173.219 174.900 -0.006 0.000 1.291 233 G CA -0.239 44.858 45.100 -0.005 0.000 0.841 233 G HN 0.976 nan 8.290 nan 0.000 0.500 234 M N -1.326 118.272 119.600 -0.003 0.000 2.843 234 M HA 0.930 5.410 4.480 0.000 0.000 0.273 234 M C -0.428 175.875 176.300 0.006 0.000 1.286 234 M CA -0.984 54.314 55.300 -0.003 0.000 0.807 234 M CB 1.668 34.265 32.600 -0.005 0.000 1.684 234 M HN 1.596 nan 8.290 nan 0.000 0.458 235 A N 0.587 123.410 122.820 0.005 0.000 2.423 235 A HA 0.966 5.286 4.320 0.000 0.000 0.304 235 A C -1.309 176.287 177.584 0.019 0.000 1.104 235 A CA -0.802 51.247 52.037 0.020 0.000 0.757 235 A CB 1.434 20.437 19.000 0.005 0.000 1.313 235 A HN 0.826 nan 8.150 nan 0.000 0.423 236 I N 1.658 122.251 120.570 0.037 0.000 2.476 236 I HA 0.291 4.461 4.170 0.000 0.000 0.281 236 I C -0.204 175.944 176.117 0.052 0.000 1.040 236 I CA -0.348 60.971 61.300 0.032 0.000 1.094 236 I CB 1.622 39.635 38.000 0.022 0.000 1.219 236 I HN 0.659 nan 8.210 nan 0.000 0.450 237 R N 5.219 125.746 120.500 0.045 0.000 2.357 237 R HA 0.628 4.968 4.340 0.000 0.000 0.296 237 R C -0.513 175.816 176.300 0.049 0.000 1.052 237 R CA -0.523 55.613 56.100 0.061 0.000 0.988 237 R CB 1.831 32.155 30.300 0.039 0.000 1.025 237 R HN 0.473 nan 8.270 nan 0.000 0.469 238 V N -0.077 119.869 119.914 0.054 0.000 3.040 238 V HA 0.374 4.494 4.120 0.000 0.000 0.312 238 V C -2.344 173.771 176.094 0.035 0.000 1.115 238 V CA -2.394 59.928 62.300 0.038 0.000 0.998 238 V CB 2.244 34.087 31.823 0.033 0.000 1.042 238 V HN 0.463 nan 8.190 nan 0.000 0.433 239 P HA -0.072 nan 4.420 nan 0.000 0.224 239 P C 0.761 178.070 177.300 0.016 0.000 1.142 239 P CA 1.577 64.689 63.100 0.020 0.000 0.778 239 P CB -0.465 31.245 31.700 0.016 0.000 0.764 240 T N -3.036 111.528 114.554 0.016 0.000 2.930 240 T HA 0.087 4.437 4.350 0.000 0.000 0.306 240 T C -1.405 173.294 174.700 -0.001 0.000 1.045 240 T CA -1.521 60.583 62.100 0.006 0.000 1.134 240 T CB 0.514 69.387 68.868 0.009 0.000 0.961 240 T HN 0.057 nan 8.240 nan 0.000 0.545 241 P HA 0.074 nan 4.420 nan 0.000 0.221 241 P C 0.051 177.334 177.300 -0.029 0.000 1.150 241 P CA 1.047 64.135 63.100 -0.021 0.000 0.800 241 P CB 0.154 31.831 31.700 -0.039 0.000 0.787 242 D N -2.310 118.063 120.400 -0.045 0.000 2.648 242 D HA 0.378 5.018 4.640 0.000 0.000 0.244 242 D C -1.616 174.645 176.300 -0.065 0.000 1.244 242 D CA -0.408 53.560 54.000 -0.053 0.000 0.772 242 D CB 1.465 42.233 40.800 -0.052 0.000 1.379 242 D HN -0.228 nan 8.370 nan 0.000 0.428 243 V N 0.530 120.375 119.914 -0.114 0.000 3.313 243 V HA 0.079 4.199 4.120 0.000 0.000 0.477 243 V C -0.487 175.447 176.094 -0.266 0.000 0.682 243 V CA 0.123 62.344 62.300 -0.133 0.000 2.019 243 V CB -0.936 30.902 31.823 0.025 0.000 2.473 243 V HN 0.667 nan 8.190 nan 0.000 0.500 244 S N 2.082 117.454 115.700 -0.546 0.000 2.704 244 S HA 0.939 5.410 4.470 0.000 0.000 0.296 244 S C -0.611 173.713 174.600 -0.462 0.000 1.138 244 S CA -0.297 57.506 58.200 -0.663 0.000 0.875 244 S CB 2.551 65.009 63.200 -1.236 0.000 1.151 244 S HN 1.729 nan 8.310 nan 0.000 0.500 245 V N 1.302 121.056 119.914 -0.266 0.000 2.851 245 V HA 0.627 4.747 4.120 0.000 0.000 0.307 245 V C -1.418 174.647 176.094 -0.048 0.000 1.129 245 V CA -0.462 61.680 62.300 -0.263 0.000 0.932 245 V CB 1.892 33.208 31.823 -0.846 0.000 1.024 245 V HN 0.683 nan 8.190 nan 0.000 0.426 246 V N 4.950 124.866 119.914 0.002 0.000 2.481 246 V HA 0.507 4.627 4.120 0.000 0.000 0.286 246 V C -0.536 175.499 176.094 -0.097 0.000 1.042 246 V CA -0.252 62.045 62.300 -0.005 0.000 0.928 246 V CB 1.831 33.645 31.823 -0.015 0.000 0.986 246 V HN 0.974 nan 8.190 nan 0.000 0.462 247 D N 4.441 124.797 120.400 -0.075 0.000 2.454 247 D HA 0.337 4.977 4.640 0.000 0.000 0.247 247 D C -1.035 175.229 176.300 -0.060 0.000 1.129 247 D CA -0.394 53.554 54.000 -0.087 0.000 0.877 247 D CB 1.354 42.099 40.800 -0.092 0.000 1.082 247 D HN 0.312 nan 8.370 nan 0.000 0.537 248 L N 3.639 124.832 121.223 -0.051 0.000 2.265 248 L HA 0.540 4.880 4.340 0.000 0.000 0.289 248 L C -0.688 176.136 176.870 -0.076 0.000 1.033 248 L CA -0.058 54.754 54.840 -0.046 0.000 0.814 248 L CB 1.514 43.557 42.059 -0.026 0.000 1.203 248 L HN 0.263 nan 8.230 nan 0.000 0.423 249 T N 5.239 119.736 114.554 -0.095 0.000 2.756 249 T HA 0.566 4.916 4.350 0.000 0.000 0.290 249 T C -0.466 174.162 174.700 -0.121 0.000 0.985 249 T CA -0.349 61.640 62.100 -0.185 0.000 0.955 249 T CB 0.121 68.871 68.868 -0.196 0.000 0.930 249 T HN 0.818 nan 8.240 nan 0.000 0.451 250 C N 2.200 121.419 119.300 -0.136 0.000 3.090 250 C HA 0.898 5.358 4.460 0.000 0.000 0.305 250 C C -0.814 174.247 174.990 0.117 0.000 1.292 250 C CA -1.431 57.595 59.018 0.014 0.000 1.482 250 C CB 1.279 29.029 27.740 0.017 0.000 1.897 250 C HN 0.690 nan 8.230 nan 0.000 0.469 251 K N 1.495 122.024 120.400 0.213 0.000 2.213 251 K HA 0.752 5.072 4.320 0.000 0.000 0.270 251 K C -0.946 175.731 176.600 0.129 0.000 1.002 251 K CA -0.464 55.972 56.287 0.248 0.000 0.868 251 K CB 0.352 32.966 32.500 0.189 0.000 1.093 251 K HN 0.795 nan 8.250 nan 0.000 0.454 252 L N 3.757 125.045 121.223 0.107 0.000 2.343 252 L HA 0.450 4.790 4.340 0.000 0.000 0.275 252 L C 1.116 178.034 176.870 0.080 0.000 1.056 252 L CA -0.667 54.225 54.840 0.087 0.000 0.804 252 L CB 1.725 43.816 42.059 0.053 0.000 1.203 252 L HN 0.864 nan 8.230 nan 0.000 0.440 253 A N 2.719 125.592 122.820 0.088 0.000 1.929 253 A HA 0.016 4.336 4.320 0.000 0.000 0.216 253 A C 0.781 178.410 177.584 0.075 0.000 1.176 253 A CA 1.022 53.100 52.037 0.070 0.000 0.628 253 A CB -0.034 19.004 19.000 0.062 0.000 0.816 253 A HN 0.700 nan 8.150 nan 0.000 0.444 254 K N 0.751 121.220 120.400 0.114 0.000 2.221 254 K HA 0.405 4.725 4.320 0.000 0.000 0.258 254 K C -2.905 173.749 176.600 0.090 0.000 0.944 254 K CA -2.411 53.950 56.287 0.122 0.000 0.823 254 K CB 1.713 34.327 32.500 0.190 0.000 1.113 254 K HN 0.089 nan 8.250 nan 0.000 0.431 255 P HA 0.051 nan 4.420 nan 0.000 0.267 255 P C -1.165 176.072 177.300 -0.106 0.000 1.200 255 P CA -0.159 62.929 63.100 -0.019 0.000 0.772 255 P CB 0.915 32.615 31.700 0.000 0.000 0.855 256 A N 1.528 124.211 122.820 -0.228 0.000 2.577 256 A HA 0.537 4.857 4.320 0.000 0.000 0.297 256 A C -0.150 177.267 177.584 -0.278 0.000 1.060 256 A CA -0.512 51.270 52.037 -0.424 0.000 0.697 256 A CB 0.770 19.005 19.000 -1.275 0.000 1.281 256 A HN 0.572 nan 8.150 nan 0.000 0.402 257 S N 1.597 117.187 115.700 -0.183 0.000 2.693 257 S HA 0.583 5.053 4.470 0.000 0.000 0.276 257 S C 1.027 175.586 174.600 -0.068 0.000 1.192 257 S CA -0.672 57.473 58.200 -0.091 0.000 0.994 257 S CB 0.449 63.628 63.200 -0.036 0.000 1.012 257 S HN 0.574 nan 8.310 nan 0.000 0.550 258 I N 0.784 121.344 120.570 -0.016 0.000 2.226 258 I HA -0.113 4.057 4.170 0.000 0.000 0.245 258 I C 2.667 178.854 176.117 0.116 0.000 1.100 258 I CA 1.702 63.030 61.300 0.046 0.000 1.374 258 I CB -1.536 36.470 38.000 0.009 0.000 1.057 258 I HN 0.858 nan 8.210 nan 0.000 0.413 259 E N 1.493 121.739 120.200 0.077 0.000 2.077 259 E HA -0.226 4.124 4.350 0.000 0.000 0.193 259 E C 2.043 178.759 176.600 0.192 0.000 0.989 259 E CA 1.605 58.085 56.400 0.134 0.000 0.800 259 E CB -0.097 29.648 29.700 0.076 0.000 0.746 259 E HN 0.496 nan 8.360 nan 0.000 0.452 260 E N -0.233 120.038 120.200 0.117 0.000 2.106 260 E HA -0.127 4.223 4.350 0.000 0.000 0.192 260 E C 2.261 179.002 176.600 0.235 0.000 0.984 260 E CA 1.137 57.630 56.400 0.154 0.000 0.806 260 E CB -0.152 29.610 29.700 0.103 0.000 0.750 260 E HN 0.373 nan 8.360 nan 0.000 0.458 261 I N 0.414 121.075 120.570 0.152 0.000 2.252 261 I HA -0.272 3.898 4.170 0.000 0.000 0.245 261 I C 2.433 178.679 176.117 0.214 0.000 1.102 261 I CA 0.981 62.401 61.300 0.201 0.000 1.385 261 I CB -0.258 37.810 38.000 0.114 0.000 1.064 261 I HN 0.131 nan 8.210 nan 0.000 0.414 262 Y N 1.943 122.371 120.300 0.214 0.000 2.128 262 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 262 Y C 2.686 178.603 175.900 0.029 0.000 1.154 262 Y CA 1.654 59.896 58.100 0.237 0.000 1.149 262 Y CB -0.314 38.262 38.460 0.192 0.000 0.976 262 Y HN 0.138 nan 8.280 nan 0.000 0.505 263 Q N 0.254 120.038 119.800 -0.027 0.000 2.084 263 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 263 Q C 2.574 178.468 176.000 -0.177 0.000 0.978 263 Q CA 1.541 57.244 55.803 -0.166 0.000 0.844 263 Q CB -1.002 27.737 28.738 0.001 0.000 0.898 263 Q HN 0.636 nan 8.270 nan 0.000 0.426 264 A N 0.200 122.984 122.820 -0.060 0.000 1.902 264 A HA -0.121 4.199 4.320 0.000 0.000 0.217 264 A C 2.430 179.914 177.584 -0.167 0.000 1.181 264 A CA 1.562 53.545 52.037 -0.089 0.000 0.623 264 A CB -0.616 18.374 19.000 -0.017 0.000 0.818 264 A HN 0.219 nan 8.150 nan 0.000 0.443 265 V N -0.009 119.773 119.914 -0.219 0.000 2.515 265 V HA -0.218 3.902 4.120 0.000 0.000 0.250 265 V C 2.486 178.401 176.094 -0.297 0.000 1.058 265 V CA 2.241 64.390 62.300 -0.253 0.000 1.064 265 V CB -0.571 31.059 31.823 -0.321 0.000 0.675 265 V HN 0.658 nan 8.190 nan 0.000 0.461 266 K N -0.109 119.970 120.400 -0.535 0.000 2.026 266 K HA -0.195 4.125 4.320 0.000 0.000 0.208 266 K C 2.206 178.621 176.600 -0.308 0.000 1.048 266 K CA 1.465 57.312 56.287 -0.732 0.000 0.929 266 K CB -0.024 31.898 32.500 -0.964 0.000 0.713 266 K HN 0.390 nan 8.250 nan 0.000 0.439 267 E N 0.522 120.588 120.200 -0.224 0.000 2.051 267 E HA -0.191 4.159 4.350 0.000 0.000 0.192 267 E C 2.001 178.555 176.600 -0.077 0.000 0.991 267 E CA 1.369 57.696 56.400 -0.122 0.000 0.799 267 E CB -0.531 29.105 29.700 -0.107 0.000 0.748 267 E HN 0.420 nan 8.360 nan 0.000 0.449 268 A N 1.183 123.951 122.820 -0.086 0.000 1.883 268 A HA -0.211 4.109 4.320 0.000 0.000 0.217 268 A C 2.456 180.041 177.584 0.001 0.000 1.186 268 A CA 2.296 54.303 52.037 -0.049 0.000 0.624 268 A CB -0.833 18.127 19.000 -0.066 0.000 0.822 268 A HN 0.284 nan 8.150 nan 0.000 0.444 269 S N -0.001 115.714 115.700 0.025 0.000 2.383 269 S HA -0.185 4.285 4.470 0.000 0.000 0.229 269 S C 1.442 176.127 174.600 0.142 0.000 1.030 269 S CA 1.757 60.033 58.200 0.125 0.000 1.002 269 S CB -0.634 62.720 63.200 0.257 0.000 0.829 269 S HN 0.744 nan 8.310 nan 0.000 0.467 270 N N -0.166 118.594 118.700 0.101 0.000 2.322 270 N HA 0.265 5.005 4.740 0.000 0.000 0.194 270 N C 0.723 176.263 175.510 0.049 0.000 1.126 270 N CA 0.124 53.229 53.050 0.091 0.000 0.845 270 N CB 0.625 39.160 38.487 0.080 0.000 0.976 270 N HN 0.431 nan 8.380 nan 0.000 0.475 271 G N 1.157 109.977 108.800 0.034 0.000 2.890 271 G HA2 0.103 4.063 3.960 0.000 0.000 0.199 271 G HA3 0.103 4.063 3.960 0.000 0.000 0.199 271 G C -1.481 173.428 174.900 0.015 0.000 1.729 271 G CA -0.072 45.038 45.100 0.016 0.000 0.767 271 G HN -0.065 nan 8.290 nan 0.000 0.804 272 P HA 0.012 nan 4.420 nan 0.000 0.222 272 P C 0.987 178.289 177.300 0.003 0.000 1.147 272 P CA 1.159 64.257 63.100 -0.003 0.000 0.790 272 P CB 0.171 31.862 31.700 -0.016 0.000 0.780 273 M N -0.923 118.688 119.600 0.018 0.000 2.685 273 M HA 0.171 4.651 4.480 0.000 0.000 0.355 273 M C 0.511 176.860 176.300 0.083 0.000 1.197 273 M CA -0.452 54.870 55.300 0.036 0.000 0.947 273 M CB 0.473 33.091 32.600 0.030 0.000 1.346 273 M HN -0.208 nan 8.290 nan 0.000 0.516 274 K N 0.643 121.090 120.400 0.077 0.000 2.489 274 K HA 0.127 4.447 4.320 0.000 0.000 0.278 274 K C 1.195 177.859 176.600 0.105 0.000 1.000 274 K CA 1.460 57.815 56.287 0.113 0.000 1.012 274 K CB 0.311 32.856 32.500 0.074 0.000 0.903 274 K HN 0.498 nan 8.250 nan 0.000 0.485 275 G N 3.498 112.400 108.800 0.169 0.000 2.234 275 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 275 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 275 G C 0.739 175.654 174.900 0.025 0.000 0.987 275 G CA 0.567 45.649 45.100 -0.030 0.000 0.625 275 G HN 0.631 nan 8.290 nan 0.000 0.532 276 I N -0.856 119.833 120.570 0.198 0.000 2.900 276 I HA 0.399 4.569 4.170 0.000 0.000 0.251 276 I C 1.187 177.496 176.117 0.320 0.000 1.102 276 I CA 0.414 61.832 61.300 0.196 0.000 1.457 276 I CB 0.028 38.077 38.000 0.083 0.000 1.285 276 I HN 0.268 nan 8.210 nan 0.000 0.459 277 M N 1.066 120.811 119.600 0.241 0.000 2.264 277 M HA 0.542 5.022 4.480 0.000 0.000 0.352 277 M C -0.215 176.109 176.300 0.039 0.000 1.173 277 M CA -0.190 55.194 55.300 0.139 0.000 1.075 277 M CB 1.280 33.919 32.600 0.065 0.000 1.621 277 M HN 0.078 nan 8.290 nan 0.000 0.457 278 G N 3.106 111.798 108.800 -0.180 0.000 2.818 278 G HA2 0.786 4.746 3.960 0.000 0.000 0.286 278 G HA3 0.786 4.746 3.960 0.000 0.000 0.286 278 G C -2.079 172.812 174.900 -0.016 0.000 1.364 278 G CA -0.604 44.174 45.100 -0.538 0.000 0.938 278 G HN 0.856 nan 8.290 nan 0.000 0.490 279 Y N -2.889 117.362 120.300 -0.081 0.000 2.656 279 Y HA 0.829 5.379 4.550 0.000 0.000 0.334 279 Y C -0.587 175.423 175.900 0.183 0.000 1.179 279 Y CA -1.333 56.865 58.100 0.164 0.000 1.050 279 Y CB 1.339 39.925 38.460 0.211 0.000 1.308 279 Y HN 0.657 nan 8.280 nan 0.000 0.456 280 T N 0.536 115.323 114.554 0.388 0.000 2.853 280 T HA 0.457 4.807 4.350 0.000 0.000 0.311 280 T C -0.555 174.288 174.700 0.238 0.000 1.307 280 T CA -0.838 61.408 62.100 0.244 0.000 1.019 280 T CB 1.641 70.613 68.868 0.174 0.000 1.264 280 T HN 0.654 nan 8.240 nan 0.000 0.497 281 S N 0.565 116.350 115.700 0.141 0.000 2.819 281 S HA 0.270 4.740 4.470 0.000 0.000 0.249 281 S C -0.340 174.267 174.600 0.011 0.000 1.030 281 S CA -0.402 57.813 58.200 0.025 0.000 1.052 281 S CB 0.271 63.457 63.200 -0.023 0.000 1.017 281 S HN 0.571 nan 8.310 nan 0.000 0.576 282 D N 2.037 122.453 120.400 0.027 0.000 2.340 282 D HA 0.264 4.904 4.640 0.000 0.000 0.251 282 D C -0.418 175.886 176.300 0.006 0.000 1.080 282 D CA -0.441 53.559 54.000 -0.001 0.000 0.971 282 D CB 0.525 41.307 40.800 -0.030 0.000 1.137 282 D HN -0.073 nan 8.370 nan 0.000 0.475 283 D N 1.007 121.401 120.400 -0.010 0.000 2.608 283 D HA 0.089 4.729 4.640 0.000 0.000 0.224 283 D C 0.151 176.439 176.300 -0.020 0.000 1.123 283 D CA -0.073 53.929 54.000 0.003 0.000 1.030 283 D CB -0.196 40.601 40.800 -0.005 0.000 1.093 283 D HN 0.099 nan 8.370 nan 0.000 0.497 284 V N -0.823 119.081 119.914 -0.016 0.000 3.083 284 V HA 0.629 4.749 4.120 0.000 0.000 0.306 284 V C 0.588 176.623 176.094 -0.098 0.000 1.077 284 V CA -0.700 61.521 62.300 -0.131 0.000 1.073 284 V CB 1.472 33.155 31.823 -0.234 0.000 1.081 284 V HN 0.114 nan 8.190 nan 0.000 0.474 285 V N -0.177 119.588 119.914 -0.248 0.000 3.141 285 V HA 0.639 4.759 4.120 0.000 0.000 0.312 285 V C 1.352 177.171 176.094 -0.458 0.000 1.157 285 V CA 0.050 62.226 62.300 -0.206 0.000 1.041 285 V CB 0.886 32.669 31.823 -0.067 0.000 1.071 285 V HN 1.296 nan 8.190 nan 0.000 0.441 286 S N 0.433 115.935 115.700 -0.329 0.000 2.365 286 S HA -0.266 4.204 4.470 0.000 0.000 0.225 286 S C 1.824 176.365 174.600 -0.098 0.000 1.039 286 S CA 2.457 60.533 58.200 -0.206 0.000 1.033 286 S CB -1.530 61.749 63.200 0.132 0.000 0.887 286 S HN 1.696 nan 8.310 nan 0.000 0.447 287 T N -0.235 114.256 114.554 -0.106 0.000 2.897 287 T HA -0.110 4.240 4.350 0.000 0.000 0.271 287 T C 1.218 175.815 174.700 -0.171 0.000 1.084 287 T CA 1.392 63.431 62.100 -0.102 0.000 1.123 287 T CB -0.732 68.083 68.868 -0.089 0.000 0.865 287 T HN 0.359 nan 8.240 nan 0.000 0.496 288 D N 0.549 120.761 120.400 -0.313 0.000 2.350 288 D HA 0.026 4.666 4.640 0.000 0.000 0.216 288 D C 0.780 176.691 176.300 -0.649 0.000 0.968 288 D CA 0.661 54.362 54.000 -0.499 0.000 0.894 288 D CB -0.251 40.144 40.800 -0.676 0.000 0.909 288 D HN 0.518 nan 8.370 nan 0.000 0.520 289 F N 0.305 120.129 119.950 -0.210 0.000 2.695 289 F HA 0.266 4.793 4.527 0.000 0.000 0.303 289 F C 1.070 176.854 175.800 -0.027 0.000 1.091 289 F CA -0.469 57.463 58.000 -0.114 0.000 1.300 289 F CB 0.147 39.067 39.000 -0.133 0.000 1.071 289 F HN -0.238 nan 8.300 nan 0.000 0.578 290 I N 1.067 121.679 120.570 0.069 0.000 2.664 290 I HA 0.113 4.283 4.170 0.000 0.000 0.284 290 I C 1.401 177.592 176.117 0.125 0.000 1.154 290 I CA 0.942 62.295 61.300 0.090 0.000 1.402 290 I CB -0.263 37.739 38.000 0.002 0.000 1.395 290 I HN 0.490 nan 8.210 nan 0.000 0.545 291 G N 4.132 113.055 108.800 0.205 0.000 2.194 291 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 291 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 291 G C 0.453 175.413 174.900 0.101 0.000 0.987 291 G CA -0.096 45.093 45.100 0.148 0.000 0.635 291 G HN 0.676 nan 8.290 nan 0.000 0.520 292 C N 1.748 121.139 119.300 0.151 0.000 2.634 292 C HA 0.518 4.978 4.460 0.000 0.000 0.418 292 C C 1.929 177.008 174.990 0.149 0.000 1.373 292 C CA 0.763 59.893 59.018 0.186 0.000 1.756 292 C CB -0.020 27.932 27.740 0.354 0.000 2.589 292 C HN 0.494 nan 8.230 nan 0.000 0.602 293 K N 3.493 123.923 120.400 0.050 0.000 2.393 293 K HA 0.054 4.374 4.320 0.000 0.000 0.193 293 K C -0.200 176.383 176.600 -0.028 0.000 1.026 293 K CA 0.288 56.559 56.287 -0.027 0.000 1.064 293 K CB 0.101 32.526 32.500 -0.125 0.000 0.833 293 K HN 0.690 nan 8.250 nan 0.000 0.521 294 Y N 0.805 121.167 120.300 0.102 0.000 2.457 294 Y HA -0.074 4.476 4.550 0.000 0.000 0.341 294 Y C 1.778 177.746 175.900 0.114 0.000 1.240 294 Y CA 0.288 58.449 58.100 0.101 0.000 1.437 294 Y CB 0.959 39.494 38.460 0.125 0.000 1.328 294 Y HN -0.105 nan 8.280 nan 0.000 0.588 295 S N -0.216 115.647 115.700 0.273 0.000 2.446 295 S HA 0.000 4.470 4.470 0.000 0.000 0.225 295 S C 0.259 174.952 174.600 0.155 0.000 1.016 295 S CA 0.656 58.962 58.200 0.175 0.000 0.943 295 S CB 0.094 63.353 63.200 0.098 0.000 0.786 295 S HN 0.488 nan 8.310 nan 0.000 0.508 296 S N 0.294 116.099 115.700 0.175 0.000 2.603 296 S HA 0.587 5.058 4.470 0.000 0.000 0.274 296 S C -1.889 172.789 174.600 0.130 0.000 1.168 296 S CA -0.685 57.587 58.200 0.119 0.000 0.963 296 S CB 0.458 63.682 63.200 0.039 0.000 1.078 296 S HN 0.077 nan 8.310 nan 0.000 0.477 297 I N 5.138 125.795 120.570 0.144 0.000 2.420 297 I HA 0.425 4.595 4.170 0.000 0.000 0.282 297 I C -0.464 175.834 176.117 0.302 0.000 1.019 297 I CA -0.392 61.002 61.300 0.157 0.000 1.130 297 I CB 1.061 39.146 38.000 0.141 0.000 1.262 297 I HN 0.596 nan 8.210 nan 0.000 0.454 298 F N 5.786 125.825 119.950 0.148 0.000 2.543 298 F HA 0.123 4.650 4.527 0.000 0.000 0.375 298 F C 0.799 176.760 175.800 0.267 0.000 1.075 298 F CA -0.177 57.931 58.000 0.179 0.000 1.225 298 F CB 0.296 39.414 39.000 0.197 0.000 1.099 298 F HN 0.450 nan 8.300 nan 0.000 0.561 299 D N 6.499 126.859 120.400 -0.067 0.000 2.485 299 D HA 0.067 4.707 4.640 0.000 0.000 0.221 299 D C 1.087 177.160 176.300 -0.378 0.000 1.112 299 D CA -0.097 53.898 54.000 -0.009 0.000 0.911 299 D CB 0.643 41.553 40.800 0.183 0.000 1.019 299 D HN 0.735 nan 8.370 nan 0.000 0.516 300 K N 3.092 123.282 120.400 -0.350 0.000 2.020 300 K HA -0.187 4.133 4.320 0.000 0.000 0.212 300 K C 1.123 177.550 176.600 -0.289 0.000 1.050 300 K CA 1.223 57.251 56.287 -0.430 0.000 0.929 300 K CB 0.207 32.477 32.500 -0.384 0.000 0.714 300 K HN 0.276 nan 8.250 nan 0.000 0.443 301 N N 0.338 118.937 118.700 -0.168 0.000 2.381 301 N HA -0.120 4.620 4.740 0.000 0.000 0.182 301 N C 1.353 176.809 175.510 -0.089 0.000 1.025 301 N CA 1.135 54.119 53.050 -0.110 0.000 0.888 301 N CB -0.104 38.348 38.487 -0.057 0.000 0.965 301 N HN 0.306 nan 8.380 nan 0.000 0.438 302 A N 0.125 122.887 122.820 -0.096 0.000 2.132 302 A HA 0.095 4.416 4.320 0.000 0.000 0.213 302 A C 1.069 178.580 177.584 -0.122 0.000 1.154 302 A CA -0.134 51.856 52.037 -0.079 0.000 0.753 302 A CB -0.117 18.856 19.000 -0.045 0.000 0.826 302 A HN 0.266 nan 8.150 nan 0.000 0.469 303 C N 0.690 119.883 119.300 -0.179 0.000 2.676 303 C HA 0.522 4.982 4.460 0.000 0.000 0.416 303 C C 0.407 175.339 174.990 -0.097 0.000 1.299 303 C CA -0.192 58.739 59.018 -0.146 0.000 2.048 303 C CB -0.843 26.791 27.740 -0.176 0.000 2.713 303 C HN 0.595 nan 8.230 nan 0.000 0.624 304 I N -0.117 120.404 120.570 -0.080 0.000 2.827 304 I HA 0.846 5.016 4.170 0.000 0.000 0.298 304 I C -0.619 175.454 176.117 -0.074 0.000 1.235 304 I CA -0.681 60.577 61.300 -0.069 0.000 1.021 304 I CB 1.943 39.904 38.000 -0.065 0.000 1.259 304 I HN 0.631 nan 8.210 nan 0.000 0.427 305 A N 3.997 126.785 122.820 -0.054 0.000 2.393 305 A HA 0.684 5.004 4.320 0.000 0.000 0.306 305 A C -0.198 177.380 177.584 -0.010 0.000 1.050 305 A CA -0.588 51.420 52.037 -0.047 0.000 0.724 305 A CB 1.873 20.853 19.000 -0.035 0.000 1.248 305 A HN 0.920 nan 8.150 nan 0.000 0.424 306 L N 1.759 123.001 121.223 0.031 0.000 2.168 306 L HA 0.281 4.621 4.340 0.000 0.000 0.203 306 L C 0.367 177.287 176.870 0.084 0.000 1.078 306 L CA 1.487 56.382 54.840 0.091 0.000 0.780 306 L CB -0.226 41.969 42.059 0.228 0.000 0.939 306 L HN 0.771 nan 8.230 nan 0.000 0.451 307 N N -1.233 117.529 118.700 0.103 0.000 3.229 307 N HA 0.165 4.905 4.740 0.000 0.000 0.315 307 N C -0.196 175.339 175.510 0.042 0.000 1.520 307 N CA 0.287 53.378 53.050 0.068 0.000 0.769 307 N CB 0.336 38.871 38.487 0.080 0.000 1.766 307 N HN 0.041 nan 8.380 nan 0.000 0.618 308 D N -1.379 119.033 120.400 0.021 0.000 2.348 308 D HA -0.058 4.582 4.640 0.000 0.000 0.216 308 D C 0.899 177.191 176.300 -0.012 0.000 0.970 308 D CA 0.770 54.764 54.000 -0.012 0.000 0.889 308 D CB -0.002 40.790 40.800 -0.013 0.000 0.912 308 D HN 0.371 nan 8.370 nan 0.000 0.524 309 S N -1.897 113.828 115.700 0.042 0.000 2.666 309 S HA 0.237 4.707 4.470 0.000 0.000 0.239 309 S C -0.193 174.515 174.600 0.180 0.000 1.031 309 S CA -0.913 57.326 58.200 0.066 0.000 1.015 309 S CB -0.232 63.001 63.200 0.055 0.000 0.981 309 S HN 0.147 nan 8.310 nan 0.000 0.547 310 F N 2.341 122.272 119.950 -0.032 0.000 2.610 310 F HA 0.705 5.232 4.527 0.000 0.000 0.355 310 F C -0.995 174.792 175.800 -0.022 0.000 1.140 310 F CA -1.227 56.760 58.000 -0.022 0.000 1.037 310 F CB 1.560 40.550 39.000 -0.016 0.000 1.287 310 F HN -0.017 nan 8.300 nan 0.000 0.457 311 V N 4.236 124.001 119.914 -0.248 0.000 3.074 311 V HA 0.541 4.661 4.120 0.000 0.000 0.314 311 V C -0.941 174.976 176.094 -0.296 0.000 1.117 311 V CA -1.283 60.878 62.300 -0.232 0.000 1.014 311 V CB 2.423 34.185 31.823 -0.101 0.000 1.057 311 V HN 0.532 nan 8.190 nan 0.000 0.438 312 K N 2.348 122.627 120.400 -0.202 0.000 2.483 312 K HA 0.675 4.995 4.320 0.000 0.000 0.256 312 K C -1.656 174.905 176.600 -0.065 0.000 0.961 312 K CA -0.475 55.715 56.287 -0.163 0.000 0.873 312 K CB 1.014 33.409 32.500 -0.174 0.000 1.107 312 K HN 0.648 nan 8.250 nan 0.000 0.432 313 L N 5.146 126.367 121.223 -0.003 0.000 2.309 313 L HA 0.520 4.860 4.340 0.000 0.000 0.282 313 L C -0.308 176.595 176.870 0.056 0.000 1.036 313 L CA -1.219 53.700 54.840 0.131 0.000 0.806 313 L CB 1.371 43.604 42.059 0.290 0.000 1.220 313 L HN 0.511 nan 8.230 nan 0.000 0.429 314 I N 2.062 122.634 120.570 0.004 0.000 2.378 314 I HA 0.365 4.535 4.170 0.000 0.000 0.291 314 I C -0.072 175.996 176.117 -0.082 0.000 0.992 314 I CA -0.031 61.186 61.300 -0.140 0.000 1.154 314 I CB 1.542 39.390 38.000 -0.253 0.000 1.315 314 I HN 0.519 nan 8.210 nan 0.000 0.448 315 S N 6.052 121.673 115.700 -0.132 0.000 2.614 315 S HA 0.602 5.072 4.470 0.000 0.000 0.288 315 S C -1.287 173.241 174.600 -0.120 0.000 1.137 315 S CA -0.510 57.681 58.200 -0.015 0.000 0.992 315 S CB 0.822 64.094 63.200 0.120 0.000 1.026 315 S HN 0.402 nan 8.310 nan 0.000 0.486 316 W N 3.642 124.869 121.300 -0.122 0.000 2.332 316 W HA 0.656 5.316 4.660 0.000 0.000 0.351 316 W C -0.492 176.010 176.519 -0.029 0.000 1.195 316 W CA -0.261 56.914 57.345 -0.284 0.000 1.334 316 W CB 0.653 29.429 29.460 -1.140 0.000 1.206 316 W HN 0.672 nan 8.180 nan 0.000 0.637 317 Y N -0.975 119.339 120.300 0.024 0.000 2.409 317 Y HA 0.218 4.768 4.550 0.000 0.000 0.321 317 Y C -1.291 174.662 175.900 0.088 0.000 1.209 317 Y CA -2.121 56.014 58.100 0.057 0.000 1.086 317 Y CB 0.278 38.778 38.460 0.066 0.000 1.320 317 Y HN 0.345 nan 8.280 nan 0.000 0.440 318 D N 4.111 124.627 120.400 0.192 0.000 2.374 318 D HA 0.054 4.694 4.640 0.000 0.000 0.240 318 D C 0.765 177.155 176.300 0.150 0.000 1.229 318 D CA 0.163 54.238 54.000 0.125 0.000 0.895 318 D CB 0.596 41.516 40.800 0.199 0.000 1.046 318 D HN 0.817 nan 8.370 nan 0.000 0.498 319 N N 3.495 122.195 118.700 -0.000 0.000 2.272 319 N HA -0.202 4.538 4.740 0.000 0.000 0.185 319 N C 0.791 176.412 175.510 0.185 0.000 1.014 319 N CA 1.035 54.166 53.050 0.133 0.000 0.870 319 N CB 0.108 38.568 38.487 -0.046 0.000 0.975 319 N HN 0.569 nan 8.380 nan 0.000 0.433 320 E N 0.679 120.975 120.200 0.160 0.000 2.045 320 E HA 0.073 4.423 4.350 0.000 0.000 0.190 320 E C 1.967 178.645 176.600 0.129 0.000 0.968 320 E CA 0.688 57.188 56.400 0.166 0.000 0.813 320 E CB 0.033 29.867 29.700 0.224 0.000 0.780 320 E HN 0.255 nan 8.360 nan 0.000 0.455 321 S N 0.759 116.513 115.700 0.089 0.000 2.355 321 S HA -0.090 4.380 4.470 0.000 0.000 0.222 321 S C 2.061 176.709 174.600 0.082 0.000 1.031 321 S CA 1.086 59.297 58.200 0.019 0.000 0.993 321 S CB -0.559 62.649 63.200 0.013 0.000 0.859 321 S HN 0.429 nan 8.310 nan 0.000 0.453 322 G N 0.218 109.111 108.800 0.155 0.000 2.459 322 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 322 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 322 G C 1.293 176.283 174.900 0.149 0.000 1.183 322 G CA 0.981 46.178 45.100 0.161 0.000 0.776 322 G HN 0.516 nan 8.290 nan 0.000 0.552 323 Y N 1.948 122.305 120.300 0.096 0.000 2.145 323 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 323 Y C 3.204 179.129 175.900 0.040 0.000 1.145 323 Y CA 1.941 60.086 58.100 0.075 0.000 1.148 323 Y CB -0.281 38.239 38.460 0.101 0.000 0.981 323 Y HN 0.230 nan 8.280 nan 0.000 0.507 324 S N 0.492 116.272 115.700 0.134 0.000 2.370 324 S HA -0.221 4.249 4.470 0.000 0.000 0.226 324 S C 1.787 176.349 174.600 -0.063 0.000 1.033 324 S CA 1.435 59.652 58.200 0.028 0.000 1.011 324 S CB -0.448 62.780 63.200 0.046 0.000 0.852 324 S HN 0.568 nan 8.310 nan 0.000 0.457 325 N N 0.668 119.339 118.700 -0.048 0.000 2.244 325 N HA -0.006 4.734 4.740 0.000 0.000 0.183 325 N C 1.766 177.217 175.510 -0.098 0.000 1.016 325 N CA 0.641 53.653 53.050 -0.064 0.000 0.866 325 N CB -0.084 38.372 38.487 -0.051 0.000 0.980 325 N HN 0.211 nan 8.380 nan 0.000 0.430 326 R N 1.242 121.660 120.500 -0.137 0.000 2.092 326 R HA 0.001 4.341 4.340 0.000 0.000 0.231 326 R C 2.230 178.396 176.300 -0.223 0.000 1.119 326 R CA 0.310 56.307 56.100 -0.173 0.000 0.970 326 R CB -1.035 29.145 30.300 -0.200 0.000 0.864 326 R HN 0.293 nan 8.270 nan 0.000 0.440 327 L N 0.572 121.610 121.223 -0.309 0.000 2.093 327 L HA -0.129 4.211 4.340 0.000 0.000 0.208 327 L C 2.057 178.843 176.870 -0.140 0.000 1.085 327 L CA 0.999 55.683 54.840 -0.259 0.000 0.755 327 L CB -0.053 41.845 42.059 -0.268 0.000 0.904 327 L HN -0.115 nan 8.230 nan 0.000 0.435 328 V N -0.326 119.523 119.914 -0.108 0.000 2.453 328 V HA -0.248 3.872 4.120 0.000 0.000 0.247 328 V C 2.070 178.127 176.094 -0.061 0.000 1.048 328 V CA 1.804 64.063 62.300 -0.069 0.000 1.049 328 V CB -0.619 31.174 31.823 -0.049 0.000 0.672 328 V HN 0.463 nan 8.190 nan 0.000 0.457 329 D N -0.070 120.288 120.400 -0.070 0.000 2.144 329 D HA -0.147 4.493 4.640 0.000 0.000 0.199 329 D C 1.921 178.202 176.300 -0.031 0.000 0.984 329 D CA 1.078 55.048 54.000 -0.049 0.000 0.834 329 D CB -0.155 40.605 40.800 -0.065 0.000 0.955 329 D HN 0.338 nan 8.370 nan 0.000 0.465 330 L N 0.674 121.856 121.223 -0.068 0.000 2.109 330 L HA 0.034 4.374 4.340 0.000 0.000 0.207 330 L C 2.090 178.929 176.870 -0.052 0.000 1.086 330 L CA 1.391 56.195 54.840 -0.060 0.000 0.760 330 L CB -0.696 41.301 42.059 -0.103 0.000 0.910 330 L HN -0.052 nan 8.230 nan 0.000 0.437 331 A N -1.130 121.647 122.820 -0.071 0.000 1.902 331 A HA -0.142 4.178 4.320 0.000 0.000 0.217 331 A C 2.241 179.789 177.584 -0.059 0.000 1.181 331 A CA 2.002 53.991 52.037 -0.080 0.000 0.623 331 A CB -1.036 17.917 19.000 -0.078 0.000 0.818 331 A HN 0.283 nan 8.150 nan 0.000 0.443 332 V N -1.497 118.400 119.914 -0.029 0.000 2.358 332 V HA -0.256 3.864 4.120 0.000 0.000 0.246 332 V C 2.348 178.437 176.094 -0.007 0.000 1.047 332 V CA 2.011 64.302 62.300 -0.016 0.000 1.035 332 V CB -1.035 30.788 31.823 -0.001 0.000 0.658 332 V HN 0.702 nan 8.190 nan 0.000 0.452 333 Y N 0.759 121.006 120.300 -0.088 0.000 2.165 333 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 333 Y C 2.379 178.229 175.900 -0.084 0.000 1.155 333 Y CA 1.807 59.858 58.100 -0.082 0.000 1.164 333 Y CB -0.383 38.014 38.460 -0.106 0.000 0.978 333 Y HN 0.038 nan 8.280 nan 0.000 0.513 334 V N 0.366 120.171 119.914 -0.181 0.000 2.295 334 V HA -0.350 3.770 4.120 0.000 0.000 0.246 334 V C 2.691 178.698 176.094 -0.146 0.000 1.049 334 V CA 1.902 64.050 62.300 -0.253 0.000 1.024 334 V CB -1.603 30.050 31.823 -0.283 0.000 0.648 334 V HN 0.568 nan 8.190 nan 0.000 0.447 335 A N 0.697 123.447 122.820 -0.117 0.000 1.908 335 A HA -0.234 4.086 4.320 0.000 0.000 0.218 335 A C 2.505 180.030 177.584 -0.098 0.000 1.181 335 A CA 2.362 54.350 52.037 -0.081 0.000 0.627 335 A CB -0.878 18.085 19.000 -0.063 0.000 0.818 335 A HN 0.718 nan 8.150 nan 0.000 0.445 336 S N -1.053 114.561 115.700 -0.144 0.000 2.500 336 S HA -0.083 4.387 4.470 0.000 0.000 0.239 336 S C 1.649 176.137 174.600 -0.186 0.000 0.989 336 S CA 0.913 59.022 58.200 -0.151 0.000 0.951 336 S CB -0.264 62.840 63.200 -0.159 0.000 0.759 336 S HN 0.502 nan 8.310 nan 0.000 0.523 337 R N 1.248 121.622 120.500 -0.210 0.000 2.290 337 R HA 0.330 4.670 4.340 0.000 0.000 0.197 337 R C 1.010 177.266 176.300 -0.073 0.000 0.913 337 R CA 0.684 56.688 56.100 -0.159 0.000 1.040 337 R CB -0.317 29.906 30.300 -0.128 0.000 0.992 337 R HN 0.588 nan 8.270 nan 0.000 0.500 338 G N 1.406 110.176 108.800 -0.050 0.000 3.444 338 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 338 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 338 G C -0.591 174.308 174.900 -0.002 0.000 1.145 338 G CA -0.814 44.268 45.100 -0.030 0.000 0.973 338 G HN 0.024 nan 8.290 nan 0.000 0.525 339 L N 0.000 121.221 121.223 -0.004 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.846 54.840 0.010 0.000 0.813 339 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502