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 1apa_1_A DATA FIRST_RESID 6 DATA SEQUENCE INTITFDVGN ATINKYATFM KSIHNQAKDP TLKcYGIPML PNTNLTPKYL DATA SEQUENCE LVTLQDSSLK TITLMLKRNN LYVMGYADTY NGKcRYHIFK DISNTTERND DATA SEQUENCE VMTTLcPNPS SRVGKNINYD SSYPALEKKV GRPRSQVQLG IQILNSGIGK DATA SEQUENCE IYGVDSFTEK TEAEFLLVAI QMVSEAARFK YIENQVKTNF NRAFYPNAKV DATA SEQUENCE LNLEESWGKI STAIHNAKNG ALTSPLELKN ANGSKWIVLR VDDIEPDVGL DATA SEQUENCE LKYVNGTcQA T 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.153 176.117 0.061 0.000 1.063 6 I CA 0.000 61.336 61.300 0.060 0.000 1.566 6 I CB 0.000 38.035 38.000 0.057 0.000 1.214 7 N N 2.456 121.193 118.700 0.061 0.000 2.558 7 N HA 0.488 5.217 4.740 -0.019 0.000 0.242 7 N C -0.151 175.402 175.510 0.071 0.000 0.979 7 N CA -0.401 52.684 53.050 0.058 0.000 0.931 7 N CB 1.631 40.148 38.487 0.050 0.000 1.122 7 N HN 0.394 nan 8.380 nan 0.000 0.508 8 T N -1.676 112.926 114.554 0.080 0.000 2.907 8 T HA 0.637 4.976 4.350 -0.019 0.000 0.290 8 T C -0.134 174.636 174.700 0.117 0.000 1.066 8 T CA -0.918 61.242 62.100 0.100 0.000 1.012 8 T CB 0.890 69.824 68.868 0.110 0.000 1.184 8 T HN 0.267 nan 8.240 nan 0.000 0.522 9 I N 2.384 123.045 120.570 0.152 0.000 2.322 9 I HA 0.268 4.427 4.170 -0.019 0.000 0.292 9 I C 0.276 176.538 176.117 0.242 0.000 1.060 9 I CA -0.358 61.065 61.300 0.206 0.000 1.309 9 I CB 0.902 39.048 38.000 0.244 0.000 1.415 9 I HN 0.650 nan 8.210 nan 0.000 0.492 10 T N 6.640 121.306 114.554 0.188 0.000 2.829 10 T HA 0.411 4.749 4.350 -0.019 0.000 0.282 10 T C -0.694 174.058 174.700 0.088 0.000 0.990 10 T CA -0.271 61.899 62.100 0.116 0.000 1.028 10 T CB 1.200 70.109 68.868 0.070 0.000 0.951 10 T HN 0.210 nan 8.240 nan 0.000 0.460 11 F N 3.363 123.128 119.950 -0.309 0.000 2.477 11 F HA 0.395 4.906 4.527 -0.025 0.000 0.335 11 F C -0.494 175.159 175.800 -0.244 0.000 1.130 11 F CA -2.133 55.576 58.000 -0.486 0.000 0.948 11 F CB 1.258 39.514 39.000 -1.241 0.000 1.154 11 F HN 0.384 nan 8.300 nan 0.000 0.439 12 D N 5.694 125.800 120.400 -0.489 0.000 2.453 12 D HA 0.183 4.812 4.640 -0.019 0.000 0.223 12 D C 0.986 176.787 176.300 -0.832 0.000 1.183 12 D CA 0.042 53.760 54.000 -0.470 0.000 0.933 12 D CB 0.830 41.492 40.800 -0.230 0.000 1.038 12 D HN 0.360 nan 8.370 nan 0.000 0.513 13 V N 3.536 122.942 119.914 -0.846 0.000 2.490 13 V HA -0.103 4.005 4.120 -0.019 0.000 0.250 13 V C 2.565 178.427 176.094 -0.388 0.000 1.061 13 V CA 1.809 63.668 62.300 -0.734 0.000 1.064 13 V CB -0.766 30.822 31.823 -0.393 0.000 0.670 13 V HN 0.632 nan 8.190 nan 0.000 0.461 14 G N 0.445 109.073 108.800 -0.287 0.000 2.462 14 G HA2 -0.241 3.708 3.960 -0.019 0.000 0.220 14 G HA3 -0.241 3.708 3.960 -0.019 0.000 0.220 14 G C 0.834 175.653 174.900 -0.135 0.000 1.121 14 G CA 1.091 46.084 45.100 -0.180 0.000 0.758 14 G HN 0.659 nan 8.290 nan 0.000 0.559 15 N N -0.352 118.261 118.700 -0.146 0.000 2.588 15 N HA 0.480 5.209 4.740 -0.019 0.000 0.298 15 N C -0.039 175.457 175.510 -0.023 0.000 1.718 15 N CA -0.382 52.629 53.050 -0.064 0.000 0.888 15 N CB 1.381 39.838 38.487 -0.050 0.000 1.389 15 N HN 0.295 nan 8.380 nan 0.000 0.491 16 A N 0.948 123.756 122.820 -0.020 0.000 2.445 16 A HA 0.556 4.864 4.320 -0.019 0.000 0.242 16 A C 0.713 178.511 177.584 0.357 0.000 1.075 16 A CA 0.253 52.401 52.037 0.184 0.000 0.777 16 A CB 0.192 19.347 19.000 0.258 0.000 1.013 16 A HN 0.270 nan 8.150 nan 0.000 0.493 17 T N -1.047 113.704 114.554 0.328 0.000 2.883 17 T HA 0.552 4.891 4.350 -0.019 0.000 0.296 17 T C 1.011 175.570 174.700 -0.234 0.000 1.117 17 T CA -0.584 61.552 62.100 0.060 0.000 1.006 17 T CB 0.747 69.630 68.868 0.026 0.000 1.191 17 T HN 0.344 nan 8.240 nan 0.000 0.508 18 I N 1.369 121.552 120.570 -0.646 0.000 2.127 18 I HA -0.226 3.933 4.170 -0.019 0.000 0.241 18 I C 2.259 178.273 176.117 -0.171 0.000 1.075 18 I CA 1.563 62.480 61.300 -0.639 0.000 1.334 18 I CB -0.484 37.234 38.000 -0.470 0.000 1.040 18 I HN 0.701 nan 8.210 nan 0.000 0.405 19 N N 1.163 119.802 118.700 -0.101 0.000 2.272 19 N HA -0.234 4.494 4.740 -0.019 0.000 0.185 19 N C 1.603 177.141 175.510 0.048 0.000 1.014 19 N CA 1.233 54.269 53.050 -0.023 0.000 0.870 19 N CB -0.516 37.961 38.487 -0.017 0.000 0.975 19 N HN 0.440 nan 8.380 nan 0.000 0.433 20 K N -0.137 120.333 120.400 0.117 0.000 2.031 20 K HA -0.102 4.207 4.320 -0.019 0.000 0.205 20 K C 1.960 178.751 176.600 0.319 0.000 1.049 20 K CA 0.618 57.056 56.287 0.251 0.000 0.939 20 K CB -0.221 32.492 32.500 0.356 0.000 0.717 20 K HN 0.123 nan 8.250 nan 0.000 0.438 21 Y N 1.243 121.645 120.300 0.170 0.000 2.181 21 Y HA -0.187 4.347 4.550 -0.026 0.000 0.288 21 Y C 1.945 177.832 175.900 -0.023 0.000 1.146 21 Y CA 1.391 59.470 58.100 -0.035 0.000 1.164 21 Y CB -0.517 38.046 38.460 0.172 0.000 0.982 21 Y HN 0.114 nan 8.280 nan 0.000 0.515 22 A N -1.049 121.753 122.820 -0.030 0.000 1.972 22 A HA -0.180 4.128 4.320 -0.019 0.000 0.219 22 A C 2.211 179.716 177.584 -0.133 0.000 1.169 22 A CA 2.234 54.186 52.037 -0.142 0.000 0.635 22 A CB -1.191 17.769 19.000 -0.067 0.000 0.810 22 A HN 0.501 nan 8.150 nan 0.000 0.446 23 T N -1.034 113.499 114.554 -0.036 0.000 2.942 23 T HA -0.037 4.302 4.350 -0.019 0.000 0.265 23 T C 1.538 176.248 174.700 0.016 0.000 1.062 23 T CA 1.202 63.302 62.100 -0.000 0.000 1.139 23 T CB -0.309 68.596 68.868 0.061 0.000 0.883 23 T HN 0.517 nan 8.240 nan 0.000 0.468 24 F N 1.895 121.751 119.950 -0.156 0.000 2.186 24 F HA 0.031 4.544 4.527 -0.024 0.000 0.299 24 F C 1.925 177.578 175.800 -0.244 0.000 1.090 24 F CA 0.965 58.850 58.000 -0.191 0.000 1.307 24 F CB -0.403 38.376 39.000 -0.369 0.000 1.019 24 F HN -0.003 nan 8.300 nan 0.000 0.489 25 M N 0.079 119.343 119.600 -0.560 0.000 2.236 25 M HA -0.084 4.384 4.480 -0.019 0.000 0.266 25 M C 1.970 178.082 176.300 -0.312 0.000 1.070 25 M CA 1.080 56.029 55.300 -0.586 0.000 1.137 25 M CB -0.914 31.353 32.600 -0.555 0.000 1.378 25 M HN 0.019 nan 8.290 nan 0.000 0.426 26 K N 0.148 120.419 120.400 -0.214 0.000 2.147 26 K HA 0.000 4.309 4.320 -0.019 0.000 0.205 26 K C 2.122 178.688 176.600 -0.057 0.000 1.049 26 K CA 0.964 57.179 56.287 -0.121 0.000 0.936 26 K CB -0.564 31.874 32.500 -0.102 0.000 0.722 26 K HN 0.246 nan 8.250 nan 0.000 0.446 27 S N 1.411 117.064 115.700 -0.079 0.000 2.348 27 S HA -0.057 4.401 4.470 -0.019 0.000 0.221 27 S C 2.137 176.706 174.600 -0.052 0.000 1.033 27 S CA 1.023 59.204 58.200 -0.031 0.000 1.010 27 S CB -0.233 62.979 63.200 0.019 0.000 0.891 27 S HN 0.194 nan 8.310 nan 0.000 0.442 28 I N 0.777 121.255 120.570 -0.154 0.000 2.226 28 I HA -0.216 3.943 4.170 -0.019 0.000 0.245 28 I C 2.417 178.486 176.117 -0.079 0.000 1.100 28 I CA 1.610 62.821 61.300 -0.147 0.000 1.374 28 I CB -0.442 37.387 38.000 -0.284 0.000 1.057 28 I HN 0.357 nan 8.210 nan 0.000 0.413 29 H N 1.103 120.079 119.070 -0.156 0.000 2.352 29 H HA -0.154 4.393 4.556 -0.016 0.000 0.299 29 H C 1.900 177.190 175.328 -0.062 0.000 1.097 29 H CA 2.151 58.137 56.048 -0.105 0.000 1.311 29 H CB -0.078 29.618 29.762 -0.109 0.000 1.377 29 H HN 0.347 nan 8.280 nan 0.000 0.504 30 N N -0.731 118.033 118.700 0.107 0.000 2.457 30 N HA -0.082 4.647 4.740 -0.019 0.000 0.180 30 N C 1.418 176.932 175.510 0.007 0.000 1.050 30 N CA 0.586 53.679 53.050 0.072 0.000 0.906 30 N CB 0.203 38.730 38.487 0.067 0.000 0.968 30 N HN 0.564 nan 8.380 nan 0.000 0.445 31 Q N -0.234 119.557 119.800 -0.014 0.000 2.390 31 Q HA 0.194 4.523 4.340 -0.019 0.000 0.216 31 Q C 1.898 177.877 176.000 -0.035 0.000 0.916 31 Q CA 0.330 56.124 55.803 -0.013 0.000 0.911 31 Q CB 0.299 29.038 28.738 0.002 0.000 1.035 31 Q HN 0.286 nan 8.270 nan 0.000 0.541 32 A N 2.324 125.106 122.820 -0.064 0.000 1.930 32 A HA -0.079 4.230 4.320 -0.019 0.000 0.215 32 A C 1.295 178.822 177.584 -0.095 0.000 1.176 32 A CA 0.486 52.478 52.037 -0.073 0.000 0.632 32 A CB -0.340 18.607 19.000 -0.087 0.000 0.819 32 A HN 0.188 nan 8.150 nan 0.000 0.445 33 K N 1.504 121.808 120.400 -0.160 0.000 2.436 33 K HA 0.015 4.324 4.320 -0.019 0.000 0.275 33 K C -0.925 175.635 176.600 -0.067 0.000 0.999 33 K CA 0.022 56.220 56.287 -0.148 0.000 0.980 33 K CB 0.309 32.651 32.500 -0.262 0.000 0.919 33 K HN 0.218 nan 8.250 nan 0.000 0.484 34 D N 2.982 123.362 120.400 -0.033 0.000 2.423 34 D HA 0.025 4.654 4.640 -0.019 0.000 0.238 34 D C -1.702 174.593 176.300 -0.008 0.000 1.142 34 D CA -1.346 52.647 54.000 -0.012 0.000 0.884 34 D CB 1.048 41.862 40.800 0.023 0.000 1.199 34 D HN 0.338 nan 8.370 nan 0.000 0.438 35 P HA -0.042 nan 4.420 nan 0.000 0.223 35 P C 0.474 177.779 177.300 0.008 0.000 1.151 35 P CA 1.248 64.349 63.100 0.001 0.000 0.787 35 P CB 0.304 32.003 31.700 -0.001 0.000 0.788 36 T N -5.447 109.114 114.554 0.012 0.000 2.989 36 T HA 0.196 4.534 4.350 -0.019 0.000 0.250 36 T C 0.464 175.177 174.700 0.021 0.000 0.981 36 T CA -0.169 61.939 62.100 0.014 0.000 0.980 36 T CB -0.457 68.418 68.868 0.012 0.000 1.133 36 T HN -0.212 nan 8.240 nan 0.000 0.489 37 L N 2.860 124.104 121.223 0.035 0.000 2.410 37 L HA 0.504 4.833 4.340 -0.019 0.000 0.273 37 L C 0.135 177.030 176.870 0.041 0.000 1.152 37 L CA 0.483 55.352 54.840 0.048 0.000 0.855 37 L CB 0.113 42.229 42.059 0.094 0.000 1.129 37 L HN 0.236 nan 8.230 nan 0.000 0.463 38 K N 2.470 122.887 120.400 0.028 0.000 2.578 38 K HA 0.613 4.922 4.320 -0.019 0.000 0.287 38 K C -1.682 174.925 176.600 0.013 0.000 1.010 38 K CA -0.486 55.819 56.287 0.030 0.000 0.889 38 K CB 1.813 34.326 32.500 0.021 0.000 1.514 38 K HN 0.418 nan 8.250 nan 0.000 0.424 39 c N 0.961 119.586 118.600 0.041 0.000 2.599 39 c HA 0.358 4.917 4.570 -0.019 0.000 0.354 39 c C -0.735 173.462 174.090 0.179 0.000 1.092 39 c CA -0.638 55.726 56.329 0.058 0.000 1.280 39 c CB -1.110 41.472 42.510 0.119 0.000 1.829 39 c HN 0.914 nan 8.230 nan 0.000 0.454 40 Y N 1.615 121.900 120.300 -0.024 0.000 3.825 40 Y HA -0.216 4.322 4.550 -0.020 0.000 0.221 40 Y C 1.531 177.435 175.900 0.008 0.000 1.195 40 Y CA 2.109 60.203 58.100 -0.009 0.000 1.699 40 Y CB -1.497 36.959 38.460 -0.007 0.000 1.531 40 Y HN 1.481 nan 8.280 nan 0.000 0.640 41 G N -0.972 107.855 108.800 0.046 0.000 2.225 41 G HA2 -0.339 3.609 3.960 -0.019 0.000 0.254 41 G HA3 -0.339 3.609 3.960 -0.019 0.000 0.254 41 G C 0.232 175.180 174.900 0.079 0.000 0.988 41 G CA 0.019 45.151 45.100 0.053 0.000 0.625 41 G HN 0.509 nan 8.290 nan 0.000 0.527 42 I N 2.888 123.521 120.570 0.105 0.000 2.371 42 I HA 0.333 4.492 4.170 -0.019 0.000 0.290 42 I C -1.900 174.275 176.117 0.098 0.000 1.028 42 I CA -2.248 59.119 61.300 0.113 0.000 1.345 42 I CB 1.272 39.343 38.000 0.118 0.000 1.407 42 I HN -0.105 nan 8.210 nan 0.000 0.501 43 P HA 0.173 nan 4.420 nan 0.000 0.272 43 P C -0.761 176.564 177.300 0.042 0.000 1.223 43 P CA -0.404 62.733 63.100 0.061 0.000 0.784 43 P CB 0.708 32.428 31.700 0.033 0.000 0.923 44 M N 2.323 121.946 119.600 0.038 0.000 2.602 44 M HA 0.375 4.844 4.480 -0.019 0.000 0.312 44 M C -1.193 175.147 176.300 0.067 0.000 1.181 44 M CA -1.051 54.285 55.300 0.061 0.000 0.910 44 M CB 1.181 33.830 32.600 0.081 0.000 1.723 44 M HN 0.102 nan 8.290 nan 0.000 0.459 45 L N 4.766 126.052 121.223 0.105 0.000 2.439 45 L HA 0.394 4.723 4.340 -0.019 0.000 0.269 45 L C -1.993 174.953 176.870 0.127 0.000 1.179 45 L CA -1.644 53.257 54.840 0.102 0.000 0.828 45 L CB 0.359 42.516 42.059 0.162 0.000 1.106 45 L HN 0.548 nan 8.230 nan 0.000 0.467 46 P HA 0.100 nan 4.420 nan 0.000 0.276 46 P C -1.258 175.752 177.300 -0.484 0.000 1.261 46 P CA -0.682 62.335 63.100 -0.139 0.000 0.800 46 P CB 0.673 32.303 31.700 -0.118 0.000 1.066 47 N N -1.467 116.763 118.700 -0.783 0.000 2.288 47 N HA 0.004 4.732 4.740 -0.019 0.000 0.237 47 N C 1.258 176.526 175.510 -0.404 0.000 1.311 47 N CA -0.013 52.492 53.050 -0.908 0.000 0.909 47 N CB -0.522 37.575 38.487 -0.651 0.000 1.167 47 N HN 0.412 nan 8.380 nan 0.000 0.476 48 T N -2.957 111.423 114.554 -0.291 0.000 2.962 48 T HA -0.070 4.268 4.350 -0.019 0.000 0.270 48 T C 0.722 175.322 174.700 -0.166 0.000 1.088 48 T CA 0.895 62.883 62.100 -0.187 0.000 1.127 48 T CB -0.574 68.218 68.868 -0.126 0.000 0.883 48 T HN 0.525 nan 8.240 nan 0.000 0.493 49 N N 0.772 119.380 118.700 -0.154 0.000 2.461 49 N HA 0.201 4.930 4.740 -0.019 0.000 0.188 49 N C -0.070 175.374 175.510 -0.110 0.000 1.134 49 N CA 0.003 52.984 53.050 -0.114 0.000 0.878 49 N CB -0.292 38.143 38.487 -0.088 0.000 0.972 49 N HN 0.372 nan 8.380 nan 0.000 0.456 50 L N 0.950 122.094 121.223 -0.131 0.000 2.283 50 L HA 0.238 4.567 4.340 -0.019 0.000 0.287 50 L C 0.315 177.124 176.870 -0.101 0.000 1.073 50 L CA 0.068 54.846 54.840 -0.103 0.000 0.822 50 L CB 0.639 42.636 42.059 -0.103 0.000 1.186 50 L HN -0.112 nan 8.230 nan 0.000 0.436 51 T N 5.646 120.154 114.554 -0.077 0.000 2.909 51 T HA 0.503 4.842 4.350 -0.019 0.000 0.286 51 T C -2.266 172.408 174.700 -0.044 0.000 1.002 51 T CA -1.394 60.664 62.100 -0.069 0.000 1.074 51 T CB 0.820 69.660 68.868 -0.047 0.000 0.984 51 T HN 0.469 nan 8.240 nan 0.000 0.495 52 P HA 0.174 nan 4.420 nan 0.000 0.262 52 P C 0.424 177.672 177.300 -0.087 0.000 1.182 52 P CA -0.197 62.889 63.100 -0.023 0.000 0.761 52 P CB 0.470 32.177 31.700 0.011 0.000 0.795 53 K N 1.684 121.980 120.400 -0.174 0.000 2.314 53 K HA 0.049 4.358 4.320 -0.019 0.000 0.198 53 K C 0.197 176.481 176.600 -0.526 0.000 1.045 53 K CA 1.026 57.046 56.287 -0.445 0.000 0.988 53 K CB 0.035 32.072 32.500 -0.773 0.000 0.783 53 K HN 0.526 nan 8.250 nan 0.000 0.484 54 Y N -0.417 119.897 120.300 0.024 0.000 2.634 54 Y HA 0.507 5.045 4.550 -0.020 0.000 0.340 54 Y C -0.106 175.817 175.900 0.039 0.000 1.058 54 Y CA -1.205 56.918 58.100 0.038 0.000 1.081 54 Y CB 1.439 39.927 38.460 0.047 0.000 1.295 54 Y HN -0.319 nan 8.280 nan 0.000 0.487 55 L N 2.690 124.045 121.223 0.221 0.000 2.362 55 L HA 0.519 4.848 4.340 -0.019 0.000 0.271 55 L C -1.366 175.591 176.870 0.146 0.000 1.002 55 L CA -0.988 53.937 54.840 0.142 0.000 0.818 55 L CB 1.894 44.011 42.059 0.096 0.000 1.298 55 L HN 0.346 nan 8.230 nan 0.000 0.420 56 L N 3.540 124.842 121.223 0.131 0.000 2.313 56 L HA 0.567 4.896 4.340 -0.019 0.000 0.283 56 L C -0.399 176.565 176.870 0.156 0.000 1.013 56 L CA -0.534 54.387 54.840 0.135 0.000 0.816 56 L CB 1.983 44.110 42.059 0.114 0.000 1.236 56 L HN 0.258 nan 8.230 nan 0.000 0.419 57 V N 2.590 122.613 119.914 0.183 0.000 2.444 57 V HA 0.437 4.546 4.120 -0.019 0.000 0.294 57 V C 0.131 176.348 176.094 0.204 0.000 1.022 57 V CA -0.422 62.024 62.300 0.244 0.000 0.850 57 V CB 2.213 34.219 31.823 0.305 0.000 0.992 57 V HN 0.803 nan 8.190 nan 0.000 0.426 58 T N 6.981 121.637 114.554 0.171 0.000 2.767 58 T HA 0.613 4.951 4.350 -0.019 0.000 0.284 58 T C -0.319 174.419 174.700 0.065 0.000 0.973 58 T CA -0.228 61.941 62.100 0.115 0.000 0.996 58 T CB 0.672 69.594 68.868 0.089 0.000 0.927 58 T HN 0.337 nan 8.240 nan 0.000 0.456 59 L N 3.772 125.029 121.223 0.056 0.000 2.287 59 L HA 0.534 4.862 4.340 -0.019 0.000 0.287 59 L C 0.152 176.988 176.870 -0.057 0.000 1.022 59 L CA -0.688 54.152 54.840 -0.001 0.000 0.814 59 L CB 1.520 43.624 42.059 0.075 0.000 1.217 59 L HN 0.542 nan 8.230 nan 0.000 0.420 60 Q N 2.855 122.574 119.800 -0.134 0.000 2.337 60 Q HA 0.301 4.629 4.340 -0.019 0.000 0.266 60 Q C -1.318 174.566 176.000 -0.192 0.000 1.023 60 Q CA -0.841 54.869 55.803 -0.155 0.000 0.829 60 Q CB 2.448 31.105 28.738 -0.136 0.000 1.306 60 Q HN 0.691 nan 8.270 nan 0.000 0.449 61 D N 1.143 121.430 120.400 -0.189 0.000 2.529 61 D HA 0.099 4.728 4.640 -0.019 0.000 0.273 61 D C 0.559 176.766 176.300 -0.156 0.000 1.197 61 D CA -0.115 53.780 54.000 -0.176 0.000 1.070 61 D CB 0.544 41.246 40.800 -0.164 0.000 1.134 61 D HN 0.553 nan 8.370 nan 0.000 0.590 62 S N -1.240 114.381 115.700 -0.131 0.000 2.500 62 S HA -0.077 4.382 4.470 -0.019 0.000 0.239 62 S C 1.059 175.603 174.600 -0.092 0.000 0.989 62 S CA 0.381 58.518 58.200 -0.104 0.000 0.951 62 S CB -0.446 62.703 63.200 -0.085 0.000 0.759 62 S HN 0.383 nan 8.310 nan 0.000 0.523 63 S N 0.868 116.503 115.700 -0.109 0.000 2.588 63 S HA 0.422 4.881 4.470 -0.019 0.000 0.245 63 S C 0.139 174.666 174.600 -0.122 0.000 1.021 63 S CA -0.455 57.687 58.200 -0.096 0.000 1.006 63 S CB 0.008 63.154 63.200 -0.089 0.000 0.830 63 S HN 0.269 nan 8.310 nan 0.000 0.468 64 L N 0.255 121.398 121.223 -0.133 0.000 4.739 64 L HA -0.233 4.095 4.340 -0.019 0.000 0.437 64 L C 0.466 177.201 176.870 -0.225 0.000 1.117 64 L CA 1.128 55.884 54.840 -0.141 0.000 0.970 64 L CB -1.824 40.181 42.059 -0.089 0.000 1.965 64 L HN 0.332 nan 8.230 nan 0.000 0.872 65 K N -0.446 119.748 120.400 -0.343 0.000 2.380 65 K HA 0.404 4.713 4.320 -0.019 0.000 0.267 65 K C 0.591 176.867 176.600 -0.540 0.000 0.990 65 K CA 0.406 56.257 56.287 -0.726 0.000 0.946 65 K CB 0.493 32.495 32.500 -0.829 0.000 0.937 65 K HN 0.035 nan 8.250 nan 0.000 0.491 66 T N 1.951 116.153 114.554 -0.587 0.000 2.909 66 T HA 0.578 4.916 4.350 -0.019 0.000 0.299 66 T C -1.093 173.630 174.700 0.039 0.000 1.073 66 T CA -0.634 61.369 62.100 -0.162 0.000 0.999 66 T CB 0.799 69.638 68.868 -0.047 0.000 1.098 66 T HN 0.358 nan 8.240 nan 0.000 0.477 67 I N 2.410 123.018 120.570 0.063 0.000 2.548 67 I HA 0.296 4.455 4.170 -0.019 0.000 0.287 67 I C -0.436 175.774 176.117 0.155 0.000 1.103 67 I CA -0.541 60.842 61.300 0.138 0.000 1.049 67 I CB 2.386 40.421 38.000 0.059 0.000 1.232 67 I HN 0.503 nan 8.210 nan 0.000 0.429 68 T N 7.075 121.741 114.554 0.187 0.000 2.795 68 T HA 0.598 4.937 4.350 -0.019 0.000 0.282 68 T C -0.193 174.635 174.700 0.213 0.000 0.980 68 T CA -0.393 61.813 62.100 0.177 0.000 1.012 68 T CB 0.883 69.843 68.868 0.152 0.000 0.936 68 T HN 0.250 nan 8.240 nan 0.000 0.457 69 L N 3.288 124.631 121.223 0.201 0.000 2.325 69 L HA 0.661 4.990 4.340 -0.019 0.000 0.278 69 L C -0.083 176.893 176.870 0.176 0.000 1.023 69 L CA -0.898 54.069 54.840 0.211 0.000 0.811 69 L CB 1.572 43.746 42.059 0.192 0.000 1.249 69 L HN 0.484 nan 8.230 nan 0.000 0.431 70 M N 4.392 124.090 119.600 0.164 0.000 2.227 70 M HA 0.592 5.061 4.480 -0.019 0.000 0.335 70 M C -1.605 174.792 176.300 0.161 0.000 1.053 70 M CA -0.386 54.989 55.300 0.124 0.000 0.973 70 M CB 1.267 33.889 32.600 0.036 0.000 1.623 70 M HN 0.482 nan 8.290 nan 0.000 0.434 71 L N 3.360 124.694 121.223 0.186 0.000 2.354 71 L HA 0.602 4.930 4.340 -0.019 0.000 0.269 71 L C -0.648 176.396 176.870 0.289 0.000 1.005 71 L CA -1.168 53.797 54.840 0.209 0.000 0.819 71 L CB 1.853 43.998 42.059 0.143 0.000 1.311 71 L HN 0.685 nan 8.230 nan 0.000 0.423 72 K N 1.342 121.922 120.400 0.300 0.000 2.298 72 K HA 0.131 4.440 4.320 -0.019 0.000 0.280 72 K C 0.997 177.685 176.600 0.147 0.000 1.032 72 K CA -0.165 56.294 56.287 0.286 0.000 0.958 72 K CB 1.159 33.811 32.500 0.253 0.000 0.978 72 K HN 0.575 nan 8.250 nan 0.000 0.472 73 R N 3.500 124.027 120.500 0.045 0.000 2.090 73 R HA -0.153 4.175 4.340 -0.019 0.000 0.228 73 R C 1.591 177.908 176.300 0.028 0.000 1.110 73 R CA 1.533 57.645 56.100 0.019 0.000 0.973 73 R CB -0.234 30.045 30.300 -0.034 0.000 0.869 73 R HN 0.846 nan 8.270 nan 0.000 0.440 74 N N 1.025 119.730 118.700 0.008 0.000 2.334 74 N HA -0.193 4.536 4.740 -0.019 0.000 0.187 74 N C 0.135 175.741 175.510 0.160 0.000 1.016 74 N CA 1.744 54.811 53.050 0.028 0.000 0.879 74 N CB 0.020 38.486 38.487 -0.033 0.000 0.965 74 N HN 0.481 nan 8.380 nan 0.000 0.438 75 N N -1.371 117.464 118.700 0.224 0.000 1.952 75 N HA 0.028 4.757 4.740 -0.019 0.000 0.228 75 N C 0.229 175.841 175.510 0.170 0.000 1.398 75 N CA -0.193 53.087 53.050 0.383 0.000 0.817 75 N CB 0.273 39.107 38.487 0.578 0.000 1.101 75 N HN -0.049 nan 8.380 nan 0.000 0.498 76 L N -0.614 120.661 121.223 0.087 0.000 4.950 76 L HA -0.204 4.124 4.340 -0.019 0.000 0.413 76 L C -1.018 175.807 176.870 -0.076 0.000 1.020 76 L CA 0.542 55.348 54.840 -0.057 0.000 1.239 76 L CB -2.623 39.301 42.059 -0.225 0.000 2.004 76 L HN 0.359 nan 8.230 nan 0.000 0.658 77 Y N -0.685 119.635 120.300 0.034 0.000 2.377 77 Y HA 0.373 4.913 4.550 -0.018 0.000 0.330 77 Y C 1.106 177.048 175.900 0.070 0.000 1.108 77 Y CA -0.316 57.795 58.100 0.019 0.000 1.308 77 Y CB 0.702 39.174 38.460 0.021 0.000 1.216 77 Y HN -0.153 nan 8.280 nan 0.000 0.518 78 V N 5.563 125.611 119.914 0.222 0.000 2.572 78 V HA -0.071 4.038 4.120 -0.019 0.000 0.291 78 V C 0.966 177.279 176.094 0.365 0.000 1.039 78 V CA 0.169 62.634 62.300 0.274 0.000 1.055 78 V CB 0.814 32.820 31.823 0.304 0.000 0.969 78 V HN 0.907 nan 8.190 nan 0.000 0.482 79 M N 3.084 122.876 119.600 0.321 0.000 2.486 79 M HA 0.341 4.809 4.480 -0.019 0.000 0.264 79 M C 0.864 177.347 176.300 0.304 0.000 1.125 79 M CA 0.884 56.365 55.300 0.302 0.000 1.144 79 M CB 0.334 33.020 32.600 0.143 0.000 1.353 79 M HN 0.814 nan 8.290 nan 0.000 0.466 80 G N 0.290 109.223 108.800 0.221 0.000 2.313 80 G HA2 0.402 4.350 3.960 -0.019 0.000 0.296 80 G HA3 0.402 4.350 3.960 -0.019 0.000 0.296 80 G C -2.145 172.843 174.900 0.147 0.000 1.356 80 G CA -0.839 44.283 45.100 0.038 0.000 0.833 80 G HN 0.295 nan 8.290 nan 0.000 0.552 81 Y N -2.288 117.992 120.300 -0.035 0.000 2.705 81 Y HA 0.933 5.472 4.550 -0.018 0.000 0.332 81 Y C -0.134 175.796 175.900 0.050 0.000 1.157 81 Y CA -1.336 56.761 58.100 -0.005 0.000 1.091 81 Y CB 1.354 39.785 38.460 -0.048 0.000 1.301 81 Y HN 1.570 nan 8.280 nan 0.000 0.488 82 A N 1.047 123.981 122.820 0.191 0.000 2.515 82 A HA 0.748 5.057 4.320 -0.019 0.000 0.298 82 A C -1.610 176.117 177.584 0.238 0.000 1.059 82 A CA -0.138 52.002 52.037 0.172 0.000 0.698 82 A CB 1.535 20.638 19.000 0.173 0.000 1.289 82 A HN 0.981 nan 8.150 nan 0.000 0.404 83 D N -0.245 120.300 120.400 0.241 0.000 2.958 83 D HA 0.618 5.247 4.640 -0.019 0.000 0.306 83 D C -0.915 175.452 176.300 0.112 0.000 1.226 83 D CA -0.318 53.821 54.000 0.232 0.000 1.032 83 D CB 0.967 41.901 40.800 0.224 0.000 1.400 83 D HN 0.256 nan 8.370 nan 0.000 0.587 84 T N 0.111 114.600 114.554 -0.109 0.000 2.786 84 T HA 0.334 4.672 4.350 -0.019 0.000 0.283 84 T C -1.484 173.103 174.700 -0.188 0.000 0.992 84 T CA -0.351 61.670 62.100 -0.130 0.000 0.954 84 T CB 0.258 69.074 68.868 -0.087 0.000 0.934 84 T HN 0.326 nan 8.240 nan 0.000 0.440 85 Y N 4.388 124.581 120.300 -0.179 0.000 2.345 85 Y HA 0.407 4.946 4.550 -0.019 0.000 0.331 85 Y C 0.731 176.564 175.900 -0.110 0.000 0.959 85 Y CA -0.953 57.053 58.100 -0.157 0.000 1.204 85 Y CB -0.164 38.223 38.460 -0.122 0.000 1.135 85 Y HN 0.981 nan 8.280 nan 0.000 0.477 86 N N 2.472 120.879 118.700 -0.488 0.000 2.805 86 N HA -0.246 4.483 4.740 -0.019 0.000 0.199 86 N C 0.488 175.871 175.510 -0.211 0.000 0.547 86 N CA 1.906 54.692 53.050 -0.440 0.000 1.738 86 N CB -1.515 36.619 38.487 -0.588 0.000 1.508 86 N HN 0.795 nan 8.380 nan 0.000 0.380 87 G N 1.013 109.716 108.800 -0.163 0.000 4.379 87 G HA2 0.414 4.363 3.960 -0.019 0.000 0.290 87 G HA3 0.414 4.363 3.960 -0.019 0.000 0.290 87 G C -0.874 173.997 174.900 -0.049 0.000 1.065 87 G CA -0.045 45.007 45.100 -0.080 0.000 0.833 87 G HN 0.561 nan 8.290 nan 0.000 0.512 88 K N -1.421 118.951 120.400 -0.047 0.000 2.477 88 K HA 0.523 4.831 4.320 -0.019 0.000 0.255 88 K C -1.108 175.512 176.600 0.034 0.000 0.952 88 K CA -0.909 55.377 56.287 -0.000 0.000 0.826 88 K CB 1.466 33.965 32.500 -0.002 0.000 1.331 88 K HN -0.080 nan 8.250 nan 0.000 0.437 89 c N 2.323 120.958 118.600 0.058 0.000 2.624 89 c HA 0.191 4.749 4.570 -0.019 0.000 0.397 89 c C 0.404 174.550 174.090 0.095 0.000 1.331 89 c CA -0.080 56.303 56.329 0.089 0.000 1.716 89 c CB -1.110 41.462 42.510 0.103 0.000 2.452 89 c HN 0.847 nan 8.230 nan 0.000 0.586 90 R N 5.423 125.962 120.500 0.065 0.000 2.246 90 R HA 0.430 4.758 4.340 -0.019 0.000 0.332 90 R C -0.994 175.279 176.300 -0.045 0.000 0.974 90 R CA -0.471 55.578 56.100 -0.085 0.000 0.837 90 R CB 0.467 30.680 30.300 -0.144 0.000 1.145 90 R HN 0.841 nan 8.270 nan 0.000 0.467 91 Y N 1.381 121.616 120.300 -0.108 0.000 2.310 91 Y HA 0.414 4.952 4.550 -0.019 0.000 0.326 91 Y C -0.712 175.065 175.900 -0.205 0.000 1.151 91 Y CA -0.796 57.263 58.100 -0.068 0.000 1.195 91 Y CB 0.928 39.344 38.460 -0.074 0.000 1.210 91 Y HN 0.424 nan 8.280 nan 0.000 0.483 92 H N 5.316 124.161 119.070 -0.376 0.000 2.800 92 H HA 0.506 5.051 4.556 -0.018 0.000 0.322 92 H C -0.826 174.279 175.328 -0.372 0.000 0.979 92 H CA -0.745 55.005 56.048 -0.497 0.000 1.277 92 H CB 1.603 30.821 29.762 -0.905 0.000 1.484 92 H HN 0.622 nan 8.280 nan 0.000 0.512 93 I N 2.270 122.785 120.570 -0.093 0.000 2.607 93 I HA 0.212 4.370 4.170 -0.019 0.000 0.305 93 I C -0.133 175.904 176.117 -0.134 0.000 0.995 93 I CA -0.867 60.388 61.300 -0.074 0.000 1.148 93 I CB 1.277 39.305 38.000 0.046 0.000 1.323 93 I HN 0.281 nan 8.210 nan 0.000 0.461 94 F N 2.682 122.631 119.950 -0.003 0.000 2.389 94 F HA 0.163 4.678 4.527 -0.020 0.000 0.337 94 F C 1.645 177.421 175.800 -0.040 0.000 1.112 94 F CA -0.182 57.788 58.000 -0.050 0.000 1.192 94 F CB 0.673 39.670 39.000 -0.006 0.000 1.185 94 F HN 0.468 nan 8.300 nan 0.000 0.552 95 K N 1.281 121.788 120.400 0.178 0.000 2.211 95 K HA -0.185 4.124 4.320 -0.019 0.000 0.204 95 K C 1.147 177.808 176.600 0.101 0.000 1.047 95 K CA 1.893 58.244 56.287 0.108 0.000 0.935 95 K CB -0.197 32.363 32.500 0.101 0.000 0.728 95 K HN 0.783 nan 8.250 nan 0.000 0.452 96 D N 0.376 120.843 120.400 0.111 0.000 2.349 96 D HA -0.079 4.550 4.640 -0.019 0.000 0.224 96 D C 0.350 176.680 176.300 0.050 0.000 1.029 96 D CA -0.007 54.025 54.000 0.053 0.000 0.879 96 D CB 0.030 40.831 40.800 0.002 0.000 0.906 96 D HN 0.067 nan 8.370 nan 0.000 0.528 97 I N 1.764 122.389 120.570 0.092 0.000 2.311 97 I HA 0.040 4.199 4.170 -0.019 0.000 0.297 97 I C 0.875 177.027 176.117 0.058 0.000 1.131 97 I CA 0.003 61.352 61.300 0.083 0.000 1.289 97 I CB 0.431 38.501 38.000 0.117 0.000 1.446 97 I HN -0.101 nan 8.210 nan 0.000 0.524 98 S N 4.341 120.065 115.700 0.040 0.000 2.559 98 S HA 0.088 4.547 4.470 -0.019 0.000 0.226 98 S C 0.876 175.492 174.600 0.027 0.000 1.030 98 S CA -0.372 57.848 58.200 0.032 0.000 0.956 98 S CB 0.075 63.291 63.200 0.028 0.000 0.900 98 S HN 0.768 nan 8.310 nan 0.000 0.510 99 N N 1.247 119.965 118.700 0.029 0.000 2.353 99 N HA -0.065 4.664 4.740 -0.019 0.000 0.248 99 N C 0.705 176.230 175.510 0.025 0.000 1.240 99 N CA 0.654 53.720 53.050 0.026 0.000 0.862 99 N CB 0.693 39.201 38.487 0.034 0.000 1.086 99 N HN -0.019 nan 8.380 nan 0.000 0.453 100 T N 1.923 116.489 114.554 0.019 0.000 3.055 100 T HA -0.031 4.308 4.350 -0.019 0.000 0.265 100 T C 1.353 176.060 174.700 0.012 0.000 1.111 100 T CA 1.052 63.160 62.100 0.013 0.000 1.118 100 T CB -0.015 68.859 68.868 0.009 0.000 0.909 100 T HN 0.613 nan 8.240 nan 0.000 0.501 101 T N 1.362 115.929 114.554 0.021 0.000 3.088 101 T HA 0.095 4.433 4.350 -0.019 0.000 0.259 101 T C 1.677 176.403 174.700 0.043 0.000 1.122 101 T CA 0.534 62.650 62.100 0.027 0.000 1.095 101 T CB 0.104 68.991 68.868 0.032 0.000 0.930 101 T HN 0.503 nan 8.240 nan 0.000 0.508 102 E N 1.449 121.678 120.200 0.048 0.000 2.075 102 E HA -0.025 4.314 4.350 -0.019 0.000 0.190 102 E C 2.441 179.041 176.600 -0.001 0.000 0.969 102 E CA 0.397 56.835 56.400 0.063 0.000 0.815 102 E CB -0.027 29.727 29.700 0.090 0.000 0.776 102 E HN 0.493 nan 8.360 nan 0.000 0.457 103 R N 0.969 121.468 120.500 -0.002 0.000 2.189 103 R HA -0.019 4.310 4.340 -0.019 0.000 0.223 103 R C 1.381 177.634 176.300 -0.078 0.000 1.092 103 R CA 1.351 57.434 56.100 -0.029 0.000 0.989 103 R CB -0.266 30.036 30.300 0.002 0.000 0.876 103 R HN 0.005 nan 8.270 nan 0.000 0.457 104 N N 0.721 119.381 118.700 -0.067 0.000 2.290 104 N HA -0.077 4.652 4.740 -0.019 0.000 0.179 104 N C 0.956 176.396 175.510 -0.117 0.000 1.016 104 N CA 1.162 54.154 53.050 -0.098 0.000 0.871 104 N CB -0.048 38.404 38.487 -0.059 0.000 0.987 104 N HN 0.167 nan 8.380 nan 0.000 0.431 105 D N -0.268 120.083 120.400 -0.082 0.000 2.123 105 D HA -0.096 4.533 4.640 -0.019 0.000 0.196 105 D C 1.858 178.031 176.300 -0.212 0.000 0.992 105 D CA 0.699 54.642 54.000 -0.096 0.000 0.833 105 D CB -0.241 40.544 40.800 -0.024 0.000 0.954 105 D HN 0.013 nan 8.370 nan 0.000 0.455 106 V N 0.938 120.706 119.914 -0.243 0.000 2.343 106 V HA -0.225 3.884 4.120 -0.019 0.000 0.247 106 V C 2.419 178.375 176.094 -0.229 0.000 1.051 106 V CA 1.540 63.686 62.300 -0.257 0.000 1.036 106 V CB -0.442 31.282 31.823 -0.166 0.000 0.654 106 V HN 0.250 nan 8.190 nan 0.000 0.451 107 M N 0.973 120.395 119.600 -0.296 0.000 2.156 107 M HA -0.152 4.316 4.480 -0.019 0.000 0.264 107 M C 2.280 178.331 176.300 -0.414 0.000 1.067 107 M CA 2.416 57.379 55.300 -0.561 0.000 1.131 107 M CB -0.273 31.897 32.600 -0.716 0.000 1.368 107 M HN 0.580 nan 8.290 nan 0.000 0.416 108 T N -3.322 111.079 114.554 -0.255 0.000 3.043 108 T HA 0.020 4.358 4.350 -0.019 0.000 0.263 108 T C 1.498 176.137 174.700 -0.102 0.000 1.094 108 T CA 1.343 63.348 62.100 -0.158 0.000 1.127 108 T CB -0.554 68.247 68.868 -0.111 0.000 0.905 108 T HN 0.333 nan 8.240 nan 0.000 0.490 109 T N 2.029 116.518 114.554 -0.109 0.000 2.851 109 T HA 0.262 4.601 4.350 -0.019 0.000 0.262 109 T C 1.847 176.523 174.700 -0.041 0.000 1.043 109 T CA 0.645 62.706 62.100 -0.065 0.000 1.140 109 T CB -0.332 68.478 68.868 -0.098 0.000 0.872 109 T HN 0.236 nan 8.240 nan 0.000 0.446 110 L N 0.240 121.427 121.223 -0.060 0.000 2.027 110 L HA 0.001 4.329 4.340 -0.019 0.000 0.206 110 L C 0.517 177.402 176.870 0.025 0.000 1.074 110 L CA 0.782 55.622 54.840 -0.001 0.000 0.745 110 L CB -0.073 41.995 42.059 0.015 0.000 0.898 110 L HN 0.291 nan 8.230 nan 0.000 0.433 111 c N 0.377 118.971 118.600 -0.011 0.000 2.814 111 c HA 0.267 4.825 4.570 -0.019 0.000 0.269 111 c C -1.207 172.870 174.090 -0.022 0.000 1.090 111 c CA -0.965 55.377 56.329 0.021 0.000 1.492 111 c CB 0.710 43.270 42.510 0.082 0.000 1.825 111 c HN 0.237 nan 8.230 nan 0.000 0.442 112 P HA -0.072 nan 4.420 nan 0.000 0.247 112 P C -0.110 177.185 177.300 -0.008 0.000 1.225 112 P CA 0.953 64.043 63.100 -0.016 0.000 0.768 112 P CB 0.113 31.811 31.700 -0.003 0.000 1.020 113 N N 0.648 119.350 118.700 0.003 0.000 2.483 113 N HA 0.312 5.041 4.740 -0.019 0.000 0.267 113 N C -2.720 172.796 175.510 0.010 0.000 0.998 113 N CA -2.169 50.885 53.050 0.007 0.000 0.918 113 N CB 1.727 40.222 38.487 0.014 0.000 1.215 113 N HN -0.194 nan 8.380 nan 0.000 0.500 114 P HA -0.002 nan 4.420 nan 0.000 0.272 114 P C -0.256 177.054 177.300 0.017 0.000 1.248 114 P CA -0.007 63.098 63.100 0.009 0.000 0.799 114 P CB 0.401 32.101 31.700 0.001 0.000 0.997 115 S N -0.500 115.213 115.700 0.022 0.000 3.243 115 S HA -0.131 4.328 4.470 -0.019 0.000 0.333 115 S C 0.429 175.039 174.600 0.017 0.000 0.913 115 S CA 1.409 59.620 58.200 0.018 0.000 1.310 115 S CB -1.725 61.481 63.200 0.010 0.000 0.894 115 S HN 0.648 nan 8.310 nan 0.000 0.498 116 S N 0.305 116.021 115.700 0.027 0.000 3.750 116 S HA 0.256 4.715 4.470 -0.019 0.000 0.117 116 S C -0.593 174.036 174.600 0.047 0.000 0.847 116 S CA -0.161 58.054 58.200 0.026 0.000 0.850 116 S CB -0.122 63.090 63.200 0.021 0.000 1.149 116 S HN 0.925 nan 8.310 nan 0.000 0.694 117 R N -0.277 120.263 120.500 0.066 0.000 2.634 117 R HA 0.750 5.079 4.340 -0.019 0.000 0.263 117 R C -1.691 174.665 176.300 0.095 0.000 1.060 117 R CA -1.007 55.161 56.100 0.114 0.000 0.898 117 R CB 1.042 31.454 30.300 0.187 0.000 1.253 117 R HN 0.123 nan 8.270 nan 0.000 0.461 118 V N -0.175 119.745 119.914 0.009 0.000 2.823 118 V HA 0.840 4.949 4.120 -0.019 0.000 0.312 118 V C 0.295 176.072 176.094 -0.529 0.000 1.072 118 V CA -0.690 61.535 62.300 -0.126 0.000 0.937 118 V CB 1.936 33.701 31.823 -0.097 0.000 1.013 118 V HN 0.948 nan 8.190 nan 0.000 0.430 119 G N 1.090 109.457 108.800 -0.721 0.000 2.348 119 G HA2 0.620 4.569 3.960 -0.019 0.000 0.312 119 G HA3 0.620 4.569 3.960 -0.019 0.000 0.312 119 G C -0.589 173.851 174.900 -0.767 0.000 1.126 119 G CA -0.611 43.650 45.100 -1.398 0.000 0.865 119 G HN 0.799 nan 8.290 nan 0.000 0.474 120 K N 2.269 122.191 120.400 -0.798 0.000 2.827 120 K HA 0.138 4.447 4.320 -0.019 0.000 0.186 120 K C -0.186 176.164 176.600 -0.418 0.000 1.093 120 K CA -0.696 55.251 56.287 -0.567 0.000 0.993 120 K CB -0.049 32.038 32.500 -0.687 0.000 1.199 120 K HN 0.491 nan 8.250 nan 0.000 0.598 121 N N 1.966 120.498 118.700 -0.279 0.000 2.283 121 N HA -0.083 4.645 4.740 -0.019 0.000 0.236 121 N C -0.090 175.334 175.510 -0.144 0.000 1.252 121 N CA 0.619 53.571 53.050 -0.164 0.000 0.856 121 N CB 0.467 38.898 38.487 -0.095 0.000 1.099 121 N HN 0.455 nan 8.380 nan 0.000 0.444 122 I N 1.717 122.184 120.570 -0.172 0.000 2.307 122 I HA 0.102 4.261 4.170 -0.019 0.000 0.289 122 I C 0.887 176.863 176.117 -0.236 0.000 1.021 122 I CA -0.376 60.762 61.300 -0.271 0.000 1.224 122 I CB 0.524 38.193 38.000 -0.552 0.000 1.376 122 I HN 0.257 nan 8.210 nan 0.000 0.470 123 N N 6.599 125.243 118.700 -0.092 0.000 2.523 123 N HA -0.018 4.711 4.740 -0.019 0.000 0.208 123 N C -0.833 174.792 175.510 0.191 0.000 1.313 123 N CA 0.436 53.518 53.050 0.053 0.000 0.853 123 N CB -0.172 38.374 38.487 0.098 0.000 1.090 123 N HN 0.547 nan 8.380 nan 0.000 0.463 124 Y N -2.591 117.818 120.300 0.182 0.000 2.644 124 Y HA 0.458 4.996 4.550 -0.019 0.000 0.338 124 Y C -0.494 175.550 175.900 0.239 0.000 1.119 124 Y CA -1.630 56.580 58.100 0.183 0.000 1.060 124 Y CB 0.446 39.011 38.460 0.174 0.000 1.294 124 Y HN -0.276 nan 8.280 nan 0.000 0.472 125 D N 0.845 121.459 120.400 0.357 0.000 2.362 125 D HA 0.168 4.796 4.640 -0.019 0.000 0.242 125 D C 0.043 176.375 176.300 0.054 0.000 1.132 125 D CA 0.174 54.269 54.000 0.158 0.000 0.907 125 D CB 1.231 42.079 40.800 0.080 0.000 1.195 125 D HN 0.636 nan 8.370 nan 0.000 0.429 126 S N -0.605 114.854 115.700 -0.402 0.000 3.513 126 S HA 0.342 4.801 4.470 -0.019 0.000 0.209 126 S C -0.010 174.310 174.600 -0.468 0.000 1.446 126 S CA -0.773 56.801 58.200 -1.043 0.000 1.150 126 S CB -0.724 61.552 63.200 -1.539 0.000 1.266 126 S HN 0.363 nan 8.310 nan 0.000 0.502 127 S N 0.079 115.645 115.700 -0.222 0.000 2.536 127 S HA 0.527 4.986 4.470 -0.019 0.000 0.271 127 S C 0.228 174.782 174.600 -0.076 0.000 1.134 127 S CA -0.804 57.279 58.200 -0.195 0.000 0.897 127 S CB 0.424 63.564 63.200 -0.100 0.000 1.094 127 S HN 0.123 nan 8.310 nan 0.000 0.473 128 Y N 1.615 121.938 120.300 0.039 0.000 2.073 128 Y HA -0.106 4.433 4.550 -0.019 0.000 0.270 128 Y C -0.829 175.087 175.900 0.027 0.000 1.226 128 Y CA 2.230 60.351 58.100 0.035 0.000 1.117 128 Y CB -2.538 35.946 38.460 0.040 0.000 0.939 128 Y HN 0.547 nan 8.280 nan 0.000 0.504 129 P HA -0.180 nan 4.420 nan 0.000 0.215 129 P C 1.623 178.966 177.300 0.072 0.000 1.157 129 P CA 2.497 65.660 63.100 0.104 0.000 0.868 129 P CB -0.228 31.521 31.700 0.082 0.000 0.788 130 A N -0.722 122.139 122.820 0.069 0.000 1.917 130 A HA -0.198 4.111 4.320 -0.019 0.000 0.219 130 A C 2.170 179.748 177.584 -0.011 0.000 1.182 130 A CA 1.750 53.821 52.037 0.056 0.000 0.633 130 A CB -1.721 17.352 19.000 0.121 0.000 0.819 130 A HN 0.128 nan 8.150 nan 0.000 0.448 131 L N -0.946 120.298 121.223 0.034 0.000 2.131 131 L HA -0.111 4.218 4.340 -0.019 0.000 0.206 131 L C 2.528 179.402 176.870 0.007 0.000 1.087 131 L CA 1.217 56.058 54.840 0.003 0.000 0.767 131 L CB -0.582 41.558 42.059 0.136 0.000 0.917 131 L HN 0.428 nan 8.230 nan 0.000 0.441 132 E N 0.081 120.314 120.200 0.054 0.000 2.077 132 E HA -0.220 4.119 4.350 -0.019 0.000 0.193 132 E C 2.011 178.615 176.600 0.005 0.000 0.989 132 E CA 0.683 57.104 56.400 0.036 0.000 0.800 132 E CB -0.064 29.664 29.700 0.048 0.000 0.746 132 E HN 0.188 nan 8.360 nan 0.000 0.452 133 K N 1.761 122.159 120.400 -0.002 0.000 2.020 133 K HA -0.190 4.118 4.320 -0.019 0.000 0.212 133 K C 2.001 178.578 176.600 -0.039 0.000 1.050 133 K CA 1.494 57.772 56.287 -0.014 0.000 0.929 133 K CB -0.188 32.306 32.500 -0.011 0.000 0.714 133 K HN -0.125 nan 8.250 nan 0.000 0.443 134 K N 0.332 120.675 120.400 -0.094 0.000 2.032 134 K HA -0.099 4.209 4.320 -0.019 0.000 0.209 134 K C 1.916 178.481 176.600 -0.059 0.000 1.048 134 K CA 1.261 57.470 56.287 -0.130 0.000 0.927 134 K CB -0.603 31.700 32.500 -0.329 0.000 0.712 134 K HN 0.139 nan 8.250 nan 0.000 0.441 135 V N -0.528 119.364 119.914 -0.036 0.000 3.217 135 V HA 0.170 4.279 4.120 -0.019 0.000 0.264 135 V C 0.470 176.565 176.094 0.003 0.000 1.135 135 V CA 0.962 63.261 62.300 -0.001 0.000 1.142 135 V CB -0.954 30.878 31.823 0.016 0.000 0.754 135 V HN 0.474 nan 8.190 nan 0.000 0.484 136 G N 1.360 110.158 108.800 -0.003 0.000 2.387 136 G HA2 -0.241 3.707 3.960 -0.019 0.000 0.270 136 G HA3 -0.241 3.707 3.960 -0.019 0.000 0.270 136 G C -0.106 174.797 174.900 0.006 0.000 0.957 136 G CA 0.685 45.786 45.100 0.002 0.000 1.352 136 G HN 0.908 nan 8.290 nan 0.000 0.457 137 R N 0.613 121.117 120.500 0.006 0.000 5.084 137 R HA 0.096 4.425 4.340 -0.019 0.000 0.244 137 R C -3.140 173.162 176.300 0.004 0.000 0.947 137 R CA -1.189 54.914 56.100 0.005 0.000 1.334 137 R CB 1.027 31.335 30.300 0.013 0.000 1.209 137 R HN 0.256 nan 8.270 nan 0.000 0.675 138 P HA 0.070 nan 4.420 nan 0.000 0.272 138 P C 0.095 177.383 177.300 -0.020 0.000 1.223 138 P CA -0.417 62.675 63.100 -0.013 0.000 0.784 138 P CB 0.548 32.234 31.700 -0.023 0.000 0.923 139 R N 0.895 121.369 120.500 -0.044 0.000 2.293 139 R HA -0.103 4.225 4.340 -0.019 0.000 0.219 139 R C 1.129 177.403 176.300 -0.043 0.000 1.091 139 R CA 1.921 57.983 56.100 -0.064 0.000 1.004 139 R CB -0.983 29.221 30.300 -0.162 0.000 0.865 139 R HN 0.419 nan 8.270 nan 0.000 0.469 140 S N 0.585 116.260 115.700 -0.042 0.000 2.447 140 S HA -0.116 4.343 4.470 -0.019 0.000 0.233 140 S C 1.550 176.148 174.600 -0.004 0.000 1.006 140 S CA 0.795 58.978 58.200 -0.027 0.000 0.957 140 S CB 0.010 63.174 63.200 -0.060 0.000 0.773 140 S HN 0.529 nan 8.310 nan 0.000 0.507 141 Q N 0.283 120.087 119.800 0.006 0.000 2.319 141 Q HA 0.356 4.685 4.340 -0.019 0.000 0.202 141 Q C -0.124 176.028 176.000 0.253 0.000 0.896 141 Q CA -0.046 55.783 55.803 0.043 0.000 0.942 141 Q CB 0.870 29.596 28.738 -0.020 0.000 1.083 141 Q HN 0.421 nan 8.270 nan 0.000 0.510 142 V N 1.764 121.771 119.914 0.155 0.000 2.333 142 V HA 0.175 4.284 4.120 -0.019 0.000 0.274 142 V C -0.405 175.670 176.094 -0.032 0.000 1.028 142 V CA -0.468 61.870 62.300 0.064 0.000 0.851 142 V CB 1.181 33.010 31.823 0.009 0.000 1.000 142 V HN 0.192 nan 8.190 nan 0.000 0.456 143 Q N 4.839 124.524 119.800 -0.192 0.000 2.474 143 Q HA 0.389 4.718 4.340 -0.019 0.000 0.256 143 Q C -0.762 174.989 176.000 -0.415 0.000 1.048 143 Q CA 0.181 55.693 55.803 -0.486 0.000 0.922 143 Q CB 1.012 29.405 28.738 -0.574 0.000 1.288 143 Q HN 0.709 nan 8.270 nan 0.000 0.484 144 L N -0.469 120.373 121.223 -0.636 0.000 2.301 144 L HA 0.898 5.226 4.340 -0.019 0.000 0.264 144 L C 0.054 176.620 176.870 -0.507 0.000 1.016 144 L CA -0.844 53.628 54.840 -0.614 0.000 0.821 144 L CB 2.261 43.785 42.059 -0.890 0.000 1.346 144 L HN 0.816 nan 8.230 nan 0.000 0.429 145 G N 0.038 108.668 108.800 -0.284 0.000 2.376 145 G HA2 0.265 4.214 3.960 -0.019 0.000 0.302 145 G HA3 0.265 4.214 3.960 -0.019 0.000 0.302 145 G C -0.453 174.331 174.900 -0.194 0.000 1.586 145 G CA -0.710 44.290 45.100 -0.165 0.000 0.907 145 G HN 0.302 nan 8.290 nan 0.000 0.655 146 I N 0.290 120.690 120.570 -0.285 0.000 2.394 146 I HA -0.041 4.118 4.170 -0.019 0.000 0.251 146 I C 2.669 178.661 176.117 -0.209 0.000 1.136 146 I CA 1.628 62.728 61.300 -0.334 0.000 1.425 146 I CB -0.173 37.429 38.000 -0.663 0.000 1.079 146 I HN 0.608 nan 8.210 nan 0.000 0.425 147 Q N -0.723 118.975 119.800 -0.171 0.000 2.331 147 Q HA 0.061 4.390 4.340 -0.019 0.000 0.203 147 Q C 2.084 178.027 176.000 -0.095 0.000 0.944 147 Q CA 0.747 56.479 55.803 -0.119 0.000 0.892 147 Q CB 0.016 28.695 28.738 -0.097 0.000 0.983 147 Q HN 0.339 nan 8.270 nan 0.000 0.482 148 I N 0.146 120.653 120.570 -0.105 0.000 2.193 148 I HA -0.174 3.984 4.170 -0.019 0.000 0.240 148 I C 2.026 178.117 176.117 -0.043 0.000 1.084 148 I CA 0.882 62.132 61.300 -0.084 0.000 1.365 148 I CB -0.804 37.122 38.000 -0.123 0.000 1.064 148 I HN 0.287 nan 8.210 nan 0.000 0.410 149 L N 1.500 122.690 121.223 -0.054 0.000 2.046 149 L HA -0.213 4.115 4.340 -0.019 0.000 0.208 149 L C 2.248 179.146 176.870 0.047 0.000 1.077 149 L CA 1.854 56.697 54.840 0.006 0.000 0.747 149 L CB -1.074 40.969 42.059 -0.027 0.000 0.896 149 L HN 0.290 nan 8.230 nan 0.000 0.432 150 N N -1.133 117.547 118.700 -0.035 0.000 2.043 150 N HA -0.211 4.518 4.740 -0.019 0.000 0.193 150 N C 1.800 177.281 175.510 -0.047 0.000 1.037 150 N CA 1.783 54.796 53.050 -0.062 0.000 0.851 150 N CB 0.018 38.443 38.487 -0.103 0.000 1.027 150 N HN 0.426 nan 8.380 nan 0.000 0.422 151 S N -0.138 115.538 115.700 -0.040 0.000 2.368 151 S HA -0.076 4.383 4.470 -0.019 0.000 0.225 151 S C 1.920 176.498 174.600 -0.036 0.000 1.030 151 S CA 1.169 59.346 58.200 -0.039 0.000 0.999 151 S CB -0.794 62.388 63.200 -0.031 0.000 0.844 151 S HN 0.625 nan 8.310 nan 0.000 0.459 152 G N 1.954 110.772 108.800 0.030 0.000 2.513 152 G HA2 -0.241 3.707 3.960 -0.019 0.000 0.219 152 G HA3 -0.241 3.707 3.960 -0.019 0.000 0.219 152 G C 1.314 176.054 174.900 -0.266 0.000 1.160 152 G CA 1.053 46.187 45.100 0.057 0.000 0.767 152 G HN 0.515 nan 8.290 nan 0.000 0.571 153 I N 1.265 121.696 120.570 -0.233 0.000 2.248 153 I HA -0.176 3.983 4.170 -0.019 0.000 0.248 153 I C 2.970 178.926 176.117 -0.269 0.000 1.107 153 I CA 1.154 62.227 61.300 -0.379 0.000 1.373 153 I CB -0.388 37.507 38.000 -0.175 0.000 1.055 153 I HN 0.277 nan 8.210 nan 0.000 0.418 154 G N 0.340 109.043 108.800 -0.162 0.000 2.534 154 G HA2 -0.138 3.811 3.960 -0.019 0.000 0.217 154 G HA3 -0.138 3.811 3.960 -0.019 0.000 0.217 154 G C 1.618 176.473 174.900 -0.075 0.000 1.128 154 G CA 0.118 45.165 45.100 -0.088 0.000 0.784 154 G HN 0.304 nan 8.290 nan 0.000 0.542 155 K N -0.226 120.093 120.400 -0.134 0.000 2.418 155 K HA 0.232 4.541 4.320 -0.019 0.000 0.195 155 K C 1.685 178.191 176.600 -0.158 0.000 1.035 155 K CA 0.263 56.492 56.287 -0.098 0.000 1.003 155 K CB 0.209 32.656 32.500 -0.087 0.000 0.793 155 K HN 0.400 nan 8.250 nan 0.000 0.494 156 I N -1.051 119.345 120.570 -0.290 0.000 3.366 156 I HA -0.042 4.117 4.170 -0.019 0.000 0.267 156 I C 0.697 176.736 176.117 -0.130 0.000 1.149 156 I CA -0.352 60.683 61.300 -0.441 0.000 1.436 156 I CB -0.018 37.511 38.000 -0.785 0.000 1.379 156 I HN -0.056 nan 8.210 nan 0.000 0.460 157 Y N 3.422 123.613 120.300 -0.182 0.000 2.729 157 Y HA 0.188 4.727 4.550 -0.017 0.000 0.331 157 Y C 1.231 177.161 175.900 0.050 0.000 1.208 157 Y CA 0.643 58.716 58.100 -0.044 0.000 1.521 157 Y CB 0.103 38.523 38.460 -0.067 0.000 1.233 157 Y HN 0.396 nan 8.280 nan 0.000 0.539 158 G N 3.910 112.574 108.800 -0.226 0.000 2.168 158 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.257 158 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.257 158 G C -0.447 174.558 174.900 0.175 0.000 0.997 158 G CA 0.319 45.397 45.100 -0.038 0.000 0.708 158 G HN 1.443 nan 8.290 nan 0.000 0.520 159 V N -2.056 117.954 119.914 0.161 0.000 2.459 159 V HA 0.738 4.847 4.120 -0.019 0.000 0.295 159 V C 1.048 177.187 176.094 0.074 0.000 1.029 159 V CA -0.077 62.326 62.300 0.171 0.000 0.874 159 V CB 1.895 33.836 31.823 0.196 0.000 0.985 159 V HN 0.222 nan 8.190 nan 0.000 0.438 160 D N 2.361 122.733 120.400 -0.047 0.000 2.277 160 D HA -0.020 4.608 4.640 -0.019 0.000 0.208 160 D C 0.821 176.922 176.300 -0.331 0.000 0.962 160 D CA 0.838 54.658 54.000 -0.300 0.000 0.865 160 D CB 0.738 41.389 40.800 -0.249 0.000 0.939 160 D HN 0.595 nan 8.370 nan 0.000 0.510 161 S N -0.890 114.676 115.700 -0.224 0.000 2.707 161 S HA 0.442 4.901 4.470 -0.019 0.000 0.303 161 S C -0.342 174.134 174.600 -0.208 0.000 1.132 161 S CA -0.887 57.110 58.200 -0.338 0.000 1.046 161 S CB 0.361 63.451 63.200 -0.182 0.000 1.004 161 S HN 0.147 nan 8.310 nan 0.000 0.483 162 F N 1.842 121.788 119.950 -0.007 0.000 2.619 162 F HA 0.585 5.102 4.527 -0.018 0.000 0.281 162 F C 0.470 176.285 175.800 0.024 0.000 1.065 162 F CA -0.259 57.747 58.000 0.009 0.000 1.304 162 F CB -0.248 38.759 39.000 0.011 0.000 1.059 162 F HN 0.490 nan 8.300 nan 0.000 0.648 163 T N 0.918 115.562 114.554 0.151 0.000 2.321 163 T HA -0.096 4.242 4.350 -0.019 0.000 0.581 163 T C 0.044 174.897 174.700 0.255 0.000 1.261 163 T CA -0.436 61.751 62.100 0.144 0.000 2.419 163 T CB -0.196 68.753 68.868 0.135 0.000 1.938 163 T HN 0.447 nan 8.240 nan 0.000 0.438 164 E N 0.793 121.105 120.200 0.187 0.000 2.418 164 E HA -0.075 4.263 4.350 -0.019 0.000 0.197 164 E C 1.993 178.693 176.600 0.167 0.000 1.026 164 E CA 0.861 57.413 56.400 0.254 0.000 0.862 164 E CB 0.144 29.963 29.700 0.198 0.000 0.799 164 E HN 0.546 nan 8.360 nan 0.000 0.518 165 K N 0.596 121.070 120.400 0.123 0.000 2.211 165 K HA 0.001 4.309 4.320 -0.019 0.000 0.201 165 K C 1.828 178.495 176.600 0.111 0.000 1.052 165 K CA 1.024 57.359 56.287 0.080 0.000 0.973 165 K CB 0.216 32.747 32.500 0.052 0.000 0.766 165 K HN -0.132 nan 8.250 nan 0.000 0.466 166 T N 1.130 115.774 114.554 0.149 0.000 2.857 166 T HA -0.106 4.233 4.350 -0.019 0.000 0.266 166 T C 1.531 176.314 174.700 0.138 0.000 1.048 166 T CA 1.271 63.450 62.100 0.131 0.000 1.139 166 T CB 0.010 68.959 68.868 0.136 0.000 0.874 166 T HN 0.400 nan 8.240 nan 0.000 0.455 167 E N 0.790 121.116 120.200 0.210 0.000 2.051 167 E HA -0.023 4.316 4.350 -0.019 0.000 0.189 167 E C 2.466 179.250 176.600 0.306 0.000 0.979 167 E CA 0.794 57.322 56.400 0.213 0.000 0.803 167 E CB -0.153 29.759 29.700 0.354 0.000 0.761 167 E HN 0.413 nan 8.360 nan 0.000 0.451 168 A N 1.328 124.327 122.820 0.298 0.000 1.940 168 A HA -0.260 4.049 4.320 -0.019 0.000 0.219 168 A C 2.025 179.710 177.584 0.168 0.000 1.176 168 A CA 1.865 54.046 52.037 0.240 0.000 0.631 168 A CB -0.636 18.361 19.000 -0.005 0.000 0.814 168 A HN 0.444 nan 8.150 nan 0.000 0.446 169 E N -1.181 119.097 120.200 0.130 0.000 2.058 169 E HA -0.219 4.120 4.350 -0.019 0.000 0.194 169 E C 1.748 178.401 176.600 0.088 0.000 0.997 169 E CA 1.564 58.018 56.400 0.091 0.000 0.801 169 E CB -0.306 29.439 29.700 0.076 0.000 0.746 169 E HN 0.639 nan 8.360 nan 0.000 0.450 170 F N 0.739 120.678 119.950 -0.019 0.000 2.102 170 F HA -0.200 4.315 4.527 -0.020 0.000 0.298 170 F C 1.753 177.533 175.800 -0.035 0.000 1.105 170 F CA 0.968 58.929 58.000 -0.064 0.000 1.239 170 F CB -0.229 38.685 39.000 -0.143 0.000 0.991 170 F HN 0.071 nan 8.300 nan 0.000 0.474 171 L N 0.514 121.677 121.223 -0.100 0.000 2.046 171 L HA -0.200 4.128 4.340 -0.019 0.000 0.208 171 L C 2.503 179.333 176.870 -0.067 0.000 1.077 171 L CA 1.531 56.295 54.840 -0.128 0.000 0.747 171 L CB -1.613 40.585 42.059 0.231 0.000 0.896 171 L HN 0.301 nan 8.230 nan 0.000 0.432 172 L N -1.636 119.604 121.223 0.029 0.000 2.079 172 L HA -0.231 4.098 4.340 -0.019 0.000 0.210 172 L C 2.469 179.336 176.870 -0.004 0.000 1.081 172 L CA 0.698 55.589 54.840 0.085 0.000 0.752 172 L CB -0.368 41.742 42.059 0.087 0.000 0.896 172 L HN 0.075 nan 8.230 nan 0.000 0.433 173 V N -0.348 119.501 119.914 -0.108 0.000 2.283 173 V HA -0.243 3.866 4.120 -0.019 0.000 0.243 173 V C 2.664 178.654 176.094 -0.173 0.000 1.039 173 V CA 1.776 63.984 62.300 -0.154 0.000 1.016 173 V CB -0.708 31.007 31.823 -0.179 0.000 0.650 173 V HN 0.474 nan 8.190 nan 0.000 0.449 174 A N -0.167 122.456 122.820 -0.329 0.000 1.933 174 A HA -0.158 4.151 4.320 -0.019 0.000 0.218 174 A C 2.139 179.666 177.584 -0.094 0.000 1.175 174 A CA 1.815 53.684 52.037 -0.280 0.000 0.628 174 A CB -0.568 18.086 19.000 -0.577 0.000 0.814 174 A HN 0.538 nan 8.150 nan 0.000 0.444 175 I N -0.633 119.903 120.570 -0.057 0.000 2.315 175 I HA -0.297 3.862 4.170 -0.019 0.000 0.248 175 I C 2.693 178.841 176.117 0.053 0.000 1.117 175 I CA 1.455 62.768 61.300 0.020 0.000 1.404 175 I CB -0.430 37.602 38.000 0.054 0.000 1.071 175 I HN 0.442 nan 8.210 nan 0.000 0.419 176 Q N 0.223 120.063 119.800 0.067 0.000 2.137 176 Q HA -0.037 4.291 4.340 -0.019 0.000 0.198 176 Q C 2.093 178.143 176.000 0.083 0.000 0.960 176 Q CA 1.127 56.974 55.803 0.074 0.000 0.847 176 Q CB -0.048 28.712 28.738 0.037 0.000 0.915 176 Q HN 0.511 nan 8.270 nan 0.000 0.448 177 M N -0.143 119.503 119.600 0.077 0.000 2.659 177 M HA -0.020 4.448 4.480 -0.019 0.000 0.243 177 M C 0.976 177.413 176.300 0.229 0.000 1.111 177 M CA 0.507 55.904 55.300 0.162 0.000 1.070 177 M CB 0.530 33.196 32.600 0.111 0.000 1.525 177 M HN 0.048 nan 8.290 nan 0.000 0.517 178 V N -2.670 117.323 119.914 0.131 0.000 3.278 178 V HA 0.055 4.164 4.120 -0.019 0.000 0.215 178 V C 1.853 177.932 176.094 -0.025 0.000 1.287 178 V CA 0.614 62.971 62.300 0.095 0.000 1.302 178 V CB 0.260 32.180 31.823 0.163 0.000 1.228 178 V HN 0.173 nan 8.190 nan 0.000 0.523 179 S N 0.264 115.940 115.700 -0.040 0.000 2.357 179 S HA -0.108 4.350 4.470 -0.019 0.000 0.221 179 S C 1.857 176.357 174.600 -0.168 0.000 1.031 179 S CA 1.314 59.434 58.200 -0.134 0.000 0.982 179 S CB -0.180 62.919 63.200 -0.168 0.000 0.853 179 S HN 0.550 nan 8.310 nan 0.000 0.458 180 E N 1.902 122.065 120.200 -0.062 0.000 2.072 180 E HA 0.002 4.341 4.350 -0.019 0.000 0.191 180 E C 2.305 178.960 176.600 0.093 0.000 0.985 180 E CA 1.033 57.447 56.400 0.023 0.000 0.801 180 E CB -0.545 29.220 29.700 0.109 0.000 0.750 180 E HN 0.480 nan 8.360 nan 0.000 0.452 181 A N 1.532 124.396 122.820 0.075 0.000 1.933 181 A HA -0.035 4.273 4.320 -0.019 0.000 0.218 181 A C 2.378 179.957 177.584 -0.007 0.000 1.175 181 A CA 1.881 53.971 52.037 0.088 0.000 0.628 181 A CB -0.407 18.671 19.000 0.131 0.000 0.814 181 A HN 0.259 nan 8.150 nan 0.000 0.444 182 A N -0.492 122.270 122.820 -0.096 0.000 1.970 182 A HA -0.023 4.285 4.320 -0.019 0.000 0.216 182 A C 2.204 179.703 177.584 -0.141 0.000 1.170 182 A CA 1.026 52.981 52.037 -0.137 0.000 0.645 182 A CB -0.315 18.573 19.000 -0.187 0.000 0.816 182 A HN 0.513 nan 8.150 nan 0.000 0.447 183 R N -2.004 118.341 120.500 -0.257 0.000 2.119 183 R HA 0.083 4.412 4.340 -0.019 0.000 0.222 183 R C -0.710 175.268 176.300 -0.536 0.000 1.088 183 R CA 0.565 56.366 56.100 -0.498 0.000 0.984 183 R CB -0.035 29.658 30.300 -1.012 0.000 0.884 183 R HN 0.466 nan 8.270 nan 0.000 0.447 184 F N 0.321 120.259 119.950 -0.021 0.000 2.499 184 F HA 0.303 4.818 4.527 -0.021 0.000 0.333 184 F C 1.023 176.879 175.800 0.093 0.000 1.138 184 F CA -0.951 57.099 58.000 0.082 0.000 0.945 184 F CB 1.684 40.757 39.000 0.122 0.000 1.181 184 F HN -0.412 nan 8.300 nan 0.000 0.435 185 K N 1.952 122.501 120.400 0.248 0.000 2.152 185 K HA -0.226 4.082 4.320 -0.019 0.000 0.206 185 K C 1.827 178.547 176.600 0.200 0.000 1.048 185 K CA 1.368 57.754 56.287 0.165 0.000 0.933 185 K CB -0.228 32.352 32.500 0.133 0.000 0.721 185 K HN 0.758 nan 8.250 nan 0.000 0.447 186 Y N 1.109 121.518 120.300 0.182 0.000 2.181 186 Y HA -0.192 4.348 4.550 -0.016 0.000 0.288 186 Y C 1.994 177.960 175.900 0.110 0.000 1.146 186 Y CA 1.446 59.622 58.100 0.127 0.000 1.164 186 Y CB -0.187 38.346 38.460 0.121 0.000 0.982 186 Y HN -0.064 nan 8.280 nan 0.000 0.515 187 I N 0.268 120.938 120.570 0.168 0.000 2.286 187 I HA -0.240 3.918 4.170 -0.019 0.000 0.245 187 I C 2.552 178.716 176.117 0.078 0.000 1.104 187 I CA 1.693 63.046 61.300 0.088 0.000 1.397 187 I CB -0.507 37.612 38.000 0.197 0.000 1.072 187 I HN 0.286 nan 8.210 nan 0.000 0.417 188 E N 1.236 121.508 120.200 0.119 0.000 2.058 188 E HA -0.280 4.058 4.350 -0.019 0.000 0.194 188 E C 1.833 178.511 176.600 0.130 0.000 0.997 188 E CA 1.832 58.329 56.400 0.163 0.000 0.801 188 E CB -0.165 29.570 29.700 0.057 0.000 0.746 188 E HN 0.574 nan 8.360 nan 0.000 0.450 189 N N -0.479 118.224 118.700 0.004 0.000 2.309 189 N HA -0.145 4.584 4.740 -0.019 0.000 0.182 189 N C 1.973 177.386 175.510 -0.161 0.000 1.018 189 N CA 0.550 53.562 53.050 -0.064 0.000 0.876 189 N CB 0.069 38.504 38.487 -0.087 0.000 0.972 189 N HN 0.186 nan 8.380 nan 0.000 0.434 190 Q N 0.615 120.258 119.800 -0.262 0.000 2.079 190 Q HA -0.059 4.270 4.340 -0.019 0.000 0.200 190 Q C 2.356 178.130 176.000 -0.376 0.000 0.974 190 Q CA 0.869 56.444 55.803 -0.379 0.000 0.840 190 Q CB -0.405 28.115 28.738 -0.364 0.000 0.898 190 Q HN 0.255 nan 8.270 nan 0.000 0.430 191 V N 1.632 121.502 119.914 -0.074 0.000 2.255 191 V HA -0.278 3.831 4.120 -0.019 0.000 0.247 191 V C 2.320 178.446 176.094 0.053 0.000 1.051 191 V CA 1.893 64.211 62.300 0.030 0.000 1.018 191 V CB -0.489 31.422 31.823 0.146 0.000 0.641 191 V HN 0.347 nan 8.190 nan 0.000 0.445 192 K N -0.515 119.980 120.400 0.159 0.000 2.103 192 K HA -0.189 4.120 4.320 -0.019 0.000 0.207 192 K C 2.229 178.859 176.600 0.049 0.000 1.048 192 K CA 1.898 58.290 56.287 0.175 0.000 0.930 192 K CB -0.460 32.105 32.500 0.107 0.000 0.716 192 K HN 0.440 nan 8.250 nan 0.000 0.444 193 T N 1.265 115.778 114.554 -0.068 0.000 2.821 193 T HA -0.049 4.290 4.350 -0.019 0.000 0.267 193 T C 1.047 175.667 174.700 -0.133 0.000 1.046 193 T CA 1.010 63.039 62.100 -0.118 0.000 1.139 193 T CB -0.026 68.730 68.868 -0.187 0.000 0.871 193 T HN 0.193 nan 8.240 nan 0.000 0.454 194 N N 0.455 119.015 118.700 -0.232 0.000 2.453 194 N HA 0.200 4.928 4.740 -0.019 0.000 0.270 194 N C 0.438 175.926 175.510 -0.037 0.000 1.195 194 N CA -0.153 52.767 53.050 -0.217 0.000 0.902 194 N CB 0.137 38.285 38.487 -0.566 0.000 1.186 194 N HN 0.238 nan 8.380 nan 0.000 0.510 195 F N 2.004 121.889 119.950 -0.109 0.000 2.126 195 F HA -0.120 4.412 4.527 0.008 0.000 0.299 195 F C 1.188 176.969 175.800 -0.031 0.000 1.096 195 F CA 1.489 59.450 58.000 -0.065 0.000 1.255 195 F CB 0.043 39.012 39.000 -0.053 0.000 0.997 195 F HN 0.099 nan 8.300 nan 0.000 0.479 196 N N -0.116 118.667 118.700 0.139 0.000 2.362 196 N HA 0.087 4.815 4.740 -0.019 0.000 0.211 196 N C -0.669 174.847 175.510 0.009 0.000 1.170 196 N CA -0.122 52.967 53.050 0.065 0.000 0.828 196 N CB 0.107 38.642 38.487 0.080 0.000 1.034 196 N HN 0.291 nan 8.380 nan 0.000 0.475 197 R N -1.677 118.822 120.500 -0.003 0.000 2.692 197 R HA 0.693 5.022 4.340 -0.019 0.000 0.269 197 R C -1.634 174.695 176.300 0.049 0.000 1.030 197 R CA -1.098 55.007 56.100 0.008 0.000 0.882 197 R CB 0.828 31.139 30.300 0.018 0.000 1.250 197 R HN -0.134 nan 8.270 nan 0.000 0.465 198 A N 1.797 124.618 122.820 0.001 0.000 2.354 198 A HA 0.676 4.984 4.320 -0.019 0.000 0.269 198 A C -0.587 177.001 177.584 0.006 0.000 1.109 198 A CA -0.379 51.622 52.037 -0.061 0.000 0.800 198 A CB -0.008 18.899 19.000 -0.154 0.000 1.045 198 A HN 0.627 nan 8.150 nan 0.000 0.489 199 F N -0.457 119.348 119.950 -0.243 0.000 2.685 199 F HA 0.745 5.262 4.527 -0.016 0.000 0.315 199 F C -1.669 173.970 175.800 -0.269 0.000 1.126 199 F CA -1.672 56.197 58.000 -0.217 0.000 0.950 199 F CB 0.849 39.795 39.000 -0.090 0.000 1.360 199 F HN 0.425 nan 8.300 nan 0.000 0.469 200 Y N 1.759 122.090 120.300 0.052 0.000 2.361 200 Y HA 0.553 5.092 4.550 -0.018 0.000 0.332 200 Y C -2.264 173.668 175.900 0.054 0.000 1.101 200 Y CA -2.557 55.508 58.100 -0.059 0.000 1.137 200 Y CB 1.085 39.545 38.460 -0.001 0.000 1.207 200 Y HN 0.349 nan 8.280 nan 0.000 0.463 201 P HA 0.007 nan 4.420 nan 0.000 0.267 201 P C -0.779 176.621 177.300 0.168 0.000 1.205 201 P CA -0.178 63.014 63.100 0.153 0.000 0.765 201 P CB 0.730 32.448 31.700 0.030 0.000 0.828 202 N N 2.181 120.998 118.700 0.195 0.000 2.379 202 N HA 0.161 4.890 4.740 -0.019 0.000 0.260 202 N C 1.296 176.864 175.510 0.097 0.000 1.254 202 N CA -0.218 52.916 53.050 0.140 0.000 0.958 202 N CB -0.333 38.243 38.487 0.147 0.000 1.208 202 N HN 0.312 nan 8.380 nan 0.000 0.532 203 A N -0.142 122.714 122.820 0.060 0.000 2.042 203 A HA -0.252 4.057 4.320 -0.019 0.000 0.222 203 A C 2.009 179.611 177.584 0.029 0.000 1.167 203 A CA 1.859 53.915 52.037 0.032 0.000 0.649 203 A CB -0.806 18.206 19.000 0.020 0.000 0.809 203 A HN 0.830 nan 8.150 nan 0.000 0.457 204 K N -0.217 120.210 120.400 0.045 0.000 2.211 204 K HA 0.001 4.310 4.320 -0.019 0.000 0.201 204 K C 1.906 178.514 176.600 0.012 0.000 1.052 204 K CA 1.096 57.373 56.287 -0.017 0.000 0.973 204 K CB -0.173 32.222 32.500 -0.174 0.000 0.766 204 K HN 0.383 nan 8.250 nan 0.000 0.466 205 V N 0.562 120.578 119.914 0.169 0.000 2.407 205 V HA -0.192 3.917 4.120 -0.019 0.000 0.248 205 V C 1.879 177.965 176.094 -0.014 0.000 1.055 205 V CA 1.426 63.810 62.300 0.140 0.000 1.049 205 V CB -0.436 31.505 31.823 0.196 0.000 0.662 205 V HN 0.240 nan 8.190 nan 0.000 0.455 206 L N 0.745 121.959 121.223 -0.014 0.000 2.056 206 L HA -0.096 4.232 4.340 -0.019 0.000 0.207 206 L C 2.702 179.539 176.870 -0.056 0.000 1.078 206 L CA 2.321 57.126 54.840 -0.058 0.000 0.749 206 L CB -0.970 41.061 42.059 -0.047 0.000 0.901 206 L HN 0.464 nan 8.230 nan 0.000 0.433 207 N N -0.084 118.591 118.700 -0.042 0.000 2.188 207 N HA -0.157 4.572 4.740 -0.019 0.000 0.184 207 N C 1.695 177.160 175.510 -0.075 0.000 1.018 207 N CA 0.991 54.021 53.050 -0.033 0.000 0.858 207 N CB 0.052 38.535 38.487 -0.006 0.000 0.989 207 N HN 0.014 nan 8.380 nan 0.000 0.426 208 L N 1.425 122.530 121.223 -0.197 0.000 2.005 208 L HA -0.040 4.289 4.340 -0.019 0.000 0.207 208 L C 2.039 178.692 176.870 -0.362 0.000 1.072 208 L CA 1.567 56.121 54.840 -0.477 0.000 0.744 208 L CB -1.389 40.084 42.059 -0.977 0.000 0.895 208 L HN 0.316 nan 8.230 nan 0.000 0.433 209 E N -0.526 119.535 120.200 -0.232 0.000 2.097 209 E HA -0.289 4.050 4.350 -0.019 0.000 0.196 209 E C 1.993 178.707 176.600 0.190 0.000 1.000 209 E CA 1.562 57.995 56.400 0.055 0.000 0.804 209 E CB -0.100 29.623 29.700 0.038 0.000 0.740 209 E HN 0.478 nan 8.360 nan 0.000 0.454 210 E N -0.046 120.220 120.200 0.111 0.000 2.285 210 E HA -0.006 4.332 4.350 -0.019 0.000 0.194 210 E C 1.032 177.735 176.600 0.172 0.000 0.997 210 E CA 0.497 56.987 56.400 0.151 0.000 0.845 210 E CB 0.358 30.109 29.700 0.085 0.000 0.782 210 E HN -0.014 nan 8.360 nan 0.000 0.491 211 S N -0.412 115.389 115.700 0.169 0.000 2.572 211 S HA 0.012 4.471 4.470 -0.019 0.000 0.228 211 S C 0.590 175.382 174.600 0.320 0.000 0.963 211 S CA -0.599 57.708 58.200 0.178 0.000 0.939 211 S CB -0.063 63.190 63.200 0.089 0.000 0.804 211 S HN 0.423 nan 8.310 nan 0.000 0.480 212 W N 3.176 124.630 121.300 0.256 0.000 2.321 212 W HA -0.112 4.537 4.660 -0.018 0.000 0.306 212 W C 2.066 178.672 176.519 0.144 0.000 1.217 212 W CA 1.543 59.071 57.345 0.305 0.000 1.257 212 W CB -0.843 28.794 29.460 0.294 0.000 1.145 212 W HN 0.324 nan 8.180 nan 0.000 0.509 213 G N 0.367 109.227 108.800 0.100 0.000 2.394 213 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.215 213 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.215 213 G C 1.537 176.370 174.900 -0.112 0.000 1.165 213 G CA 1.227 46.247 45.100 -0.134 0.000 0.784 213 G HN 0.420 nan 8.290 nan 0.000 0.535 214 K N 0.167 120.557 120.400 -0.017 0.000 2.097 214 K HA 0.111 4.419 4.320 -0.019 0.000 0.205 214 K C 2.292 178.866 176.600 -0.043 0.000 1.050 214 K CA 0.991 57.259 56.287 -0.031 0.000 0.938 214 K CB -0.403 32.093 32.500 -0.008 0.000 0.718 214 K HN 0.322 nan 8.250 nan 0.000 0.442 215 I N 2.229 122.798 120.570 -0.002 0.000 2.286 215 I HA -0.235 3.924 4.170 -0.019 0.000 0.248 215 I C 2.061 178.150 176.117 -0.047 0.000 1.115 215 I CA 1.248 62.553 61.300 0.008 0.000 1.392 215 I CB -0.164 37.923 38.000 0.146 0.000 1.065 215 I HN 0.218 nan 8.210 nan 0.000 0.418 216 S N -0.080 115.538 115.700 -0.136 0.000 2.383 216 S HA -0.137 4.322 4.470 -0.019 0.000 0.227 216 S C 1.998 176.518 174.600 -0.133 0.000 1.026 216 S CA 1.743 59.822 58.200 -0.201 0.000 0.981 216 S CB -0.344 62.581 63.200 -0.458 0.000 0.818 216 S HN 0.467 nan 8.310 nan 0.000 0.472 217 T N 2.593 117.066 114.554 -0.135 0.000 2.770 217 T HA 0.042 4.381 4.350 -0.019 0.000 0.263 217 T C 2.265 176.948 174.700 -0.028 0.000 1.039 217 T CA 1.099 63.139 62.100 -0.099 0.000 1.142 217 T CB -0.624 68.178 68.868 -0.109 0.000 0.868 217 T HN 0.443 nan 8.240 nan 0.000 0.435 218 A N 1.600 124.390 122.820 -0.050 0.000 1.884 218 A HA -0.130 4.178 4.320 -0.019 0.000 0.219 218 A C 2.294 179.844 177.584 -0.057 0.000 1.197 218 A CA 1.675 53.679 52.037 -0.056 0.000 0.637 218 A CB -1.019 17.934 19.000 -0.078 0.000 0.827 218 A HN 0.531 nan 8.150 nan 0.000 0.450 219 I N -1.688 118.849 120.570 -0.055 0.000 2.493 219 I HA -0.226 3.933 4.170 -0.019 0.000 0.254 219 I C 2.399 178.527 176.117 0.018 0.000 1.160 219 I CA 1.699 62.957 61.300 -0.071 0.000 1.445 219 I CB -0.378 37.599 38.000 -0.039 0.000 1.086 219 I HN 0.604 nan 8.210 nan 0.000 0.433 220 H N 1.235 120.280 119.070 -0.042 0.000 2.403 220 H HA -0.030 4.515 4.556 -0.019 0.000 0.298 220 H C 1.855 177.186 175.328 0.005 0.000 1.059 220 H CA 1.439 57.477 56.048 -0.016 0.000 1.363 220 H CB 0.243 29.954 29.762 -0.086 0.000 1.410 220 H HN 0.188 nan 8.280 nan 0.000 0.528 221 N N 0.821 119.577 118.700 0.095 0.000 2.422 221 N HA 0.067 4.795 4.740 -0.019 0.000 0.181 221 N C 0.245 175.758 175.510 0.004 0.000 1.080 221 N CA 0.691 53.770 53.050 0.048 0.000 0.893 221 N CB -0.056 38.457 38.487 0.042 0.000 0.973 221 N HN 0.338 nan 8.380 nan 0.000 0.456 222 A N 1.708 124.511 122.820 -0.028 0.000 2.584 222 A HA -0.019 4.289 4.320 -0.019 0.000 0.239 222 A C 0.366 177.970 177.584 0.032 0.000 1.043 222 A CA 0.463 52.459 52.037 -0.070 0.000 0.756 222 A CB 0.198 19.023 19.000 -0.292 0.000 0.963 222 A HN -0.066 nan 8.150 nan 0.000 0.511 223 K N 2.059 122.470 120.400 0.017 0.000 2.185 223 K HA 0.228 4.536 4.320 -0.019 0.000 0.269 223 K C 0.343 176.987 176.600 0.073 0.000 0.987 223 K CA -0.432 55.885 56.287 0.049 0.000 0.865 223 K CB 0.822 33.333 32.500 0.017 0.000 1.090 223 K HN 0.795 nan 8.250 nan 0.000 0.450 224 N N 1.445 120.214 118.700 0.116 0.000 2.696 224 N HA -0.306 4.423 4.740 -0.019 0.000 0.249 224 N C 0.602 176.194 175.510 0.137 0.000 1.090 224 N CA 0.678 53.796 53.050 0.112 0.000 0.716 224 N CB -0.700 37.818 38.487 0.052 0.000 1.020 224 N HN 1.012 nan 8.380 nan 0.000 0.548 225 G N -2.146 106.767 108.800 0.187 0.000 2.195 225 G HA2 -0.179 3.770 3.960 -0.019 0.000 0.246 225 G HA3 -0.179 3.770 3.960 -0.019 0.000 0.246 225 G C 0.101 174.922 174.900 -0.132 0.000 0.984 225 G CA 0.281 45.378 45.100 -0.006 0.000 0.633 225 G HN 0.955 nan 8.290 nan 0.000 0.525 226 A N 0.424 123.200 122.820 -0.073 0.000 2.288 226 A HA 0.799 5.107 4.320 -0.019 0.000 0.320 226 A C 0.192 177.721 177.584 -0.092 0.000 1.217 226 A CA -0.553 51.439 52.037 -0.075 0.000 0.840 226 A CB 0.948 19.927 19.000 -0.035 0.000 1.179 226 A HN 0.813 nan 8.150 nan 0.000 0.504 227 L N 2.135 123.294 121.223 -0.107 0.000 2.514 227 L HA 0.090 4.418 4.340 -0.019 0.000 0.280 227 L C 2.101 178.931 176.870 -0.067 0.000 1.223 227 L CA 1.448 56.227 54.840 -0.101 0.000 0.864 227 L CB 0.575 42.568 42.059 -0.109 0.000 1.118 227 L HN 0.922 nan 8.230 nan 0.000 0.494 228 T N -2.076 112.445 114.554 -0.055 0.000 3.072 228 T HA 0.013 4.352 4.350 -0.019 0.000 0.266 228 T C 0.723 175.399 174.700 -0.040 0.000 1.127 228 T CA 0.684 62.761 62.100 -0.038 0.000 1.107 228 T CB -0.093 68.758 68.868 -0.028 0.000 0.910 228 T HN 0.425 nan 8.240 nan 0.000 0.513 229 S N 1.377 117.047 115.700 -0.051 0.000 2.652 229 S HA 0.496 4.955 4.470 -0.019 0.000 0.273 229 S C -3.061 171.499 174.600 -0.068 0.000 1.172 229 S CA -1.277 56.892 58.200 -0.051 0.000 1.009 229 S CB 1.099 64.272 63.200 -0.045 0.000 1.094 229 S HN -0.030 nan 8.310 nan 0.000 0.471 230 P HA 0.113 nan 4.420 nan 0.000 0.269 230 P C -1.185 176.052 177.300 -0.105 0.000 1.200 230 P CA -0.078 62.969 63.100 -0.088 0.000 0.779 230 P CB 0.331 31.991 31.700 -0.068 0.000 0.841 231 L N 2.158 123.290 121.223 -0.152 0.000 2.385 231 L HA 0.307 4.636 4.340 -0.019 0.000 0.273 231 L C -0.364 176.387 176.870 -0.199 0.000 0.990 231 L CA -0.216 54.525 54.840 -0.166 0.000 0.821 231 L CB 1.571 43.510 42.059 -0.201 0.000 1.279 231 L HN 0.303 nan 8.230 nan 0.000 0.412 232 E N 5.607 125.725 120.200 -0.137 0.000 2.109 232 E HA 0.472 4.810 4.350 -0.019 0.000 0.278 232 E C -1.191 175.345 176.600 -0.107 0.000 0.954 232 E CA -0.744 55.588 56.400 -0.113 0.000 0.779 232 E CB 2.184 31.852 29.700 -0.053 0.000 1.093 232 E HN 0.210 nan 8.360 nan 0.000 0.401 233 L N 2.025 123.172 121.223 -0.127 0.000 2.256 233 L HA 0.495 4.824 4.340 -0.019 0.000 0.261 233 L C -0.229 176.706 176.870 0.108 0.000 1.022 233 L CA -1.157 53.647 54.840 -0.059 0.000 0.828 233 L CB 1.195 43.118 42.059 -0.226 0.000 1.374 233 L HN 0.313 nan 8.230 nan 0.000 0.436 234 K N 0.218 120.708 120.400 0.149 0.000 2.156 234 K HA 0.514 4.823 4.320 -0.019 0.000 0.250 234 K C -0.578 176.137 176.600 0.193 0.000 0.955 234 K CA -0.599 55.776 56.287 0.146 0.000 0.855 234 K CB 1.136 33.676 32.500 0.067 0.000 1.101 234 K HN 0.659 nan 8.250 nan 0.000 0.434 235 N N -0.144 118.615 118.700 0.099 0.000 2.671 235 N HA 0.488 5.217 4.740 -0.019 0.000 0.303 235 N C 0.694 176.167 175.510 -0.061 0.000 1.277 235 N CA -0.276 52.742 53.050 -0.054 0.000 0.933 235 N CB 0.140 38.479 38.487 -0.248 0.000 1.190 235 N HN 0.331 nan 8.380 nan 0.000 0.600 236 A N 0.642 123.399 122.820 -0.104 0.000 1.863 236 A HA -0.352 3.957 4.320 -0.019 0.000 0.218 236 A C 1.461 179.046 177.584 0.001 0.000 1.233 236 A CA 2.772 54.800 52.037 -0.014 0.000 0.655 236 A CB -1.892 17.107 19.000 -0.002 0.000 0.839 236 A HN 0.939 nan 8.150 nan 0.000 0.454 237 N N -0.640 118.050 118.700 -0.016 0.000 2.567 237 N HA 0.299 5.028 4.740 -0.019 0.000 0.195 237 N C 0.939 176.447 175.510 -0.003 0.000 1.242 237 N CA 1.534 54.579 53.050 -0.007 0.000 0.884 237 N CB -0.218 38.259 38.487 -0.016 0.000 1.007 237 N HN 1.129 nan 8.380 nan 0.000 0.450 238 G N -1.469 107.332 108.800 0.002 0.000 2.258 238 G HA2 -0.297 3.652 3.960 -0.019 0.000 0.233 238 G HA3 -0.297 3.652 3.960 -0.019 0.000 0.233 238 G C 0.137 175.048 174.900 0.018 0.000 1.006 238 G CA 0.186 45.291 45.100 0.009 0.000 0.620 238 G HN 0.496 nan 8.290 nan 0.000 0.511 239 S N 1.408 117.118 115.700 0.017 0.000 2.593 239 S HA 0.490 4.949 4.470 -0.019 0.000 0.269 239 S C 0.609 175.248 174.600 0.066 0.000 1.334 239 S CA 0.201 58.420 58.200 0.031 0.000 1.015 239 S CB 1.089 64.300 63.200 0.019 0.000 0.912 239 S HN 0.925 nan 8.310 nan 0.000 0.541 240 K N 0.088 120.531 120.400 0.071 0.000 2.397 240 K HA 0.205 4.514 4.320 -0.019 0.000 0.265 240 K C -0.820 175.894 176.600 0.191 0.000 0.982 240 K CA -0.266 56.080 56.287 0.099 0.000 0.931 240 K CB 0.348 32.885 32.500 0.063 0.000 0.943 240 K HN 0.622 nan 8.250 nan 0.000 0.501 241 W N 3.267 124.549 121.300 -0.030 0.000 2.934 241 W HA 0.377 5.026 4.660 -0.018 0.000 0.333 241 W C -2.311 174.190 176.519 -0.030 0.000 1.035 241 W CA -1.595 55.729 57.345 -0.034 0.000 1.256 241 W CB 0.459 29.889 29.460 -0.050 0.000 1.306 241 W HN 0.502 nan 8.180 nan 0.000 0.430 242 I N 6.925 127.513 120.570 0.029 0.000 2.321 242 I HA 0.335 4.494 4.170 -0.019 0.000 0.291 242 I C 0.144 176.108 176.117 -0.255 0.000 0.998 242 I CA -0.875 60.333 61.300 -0.154 0.000 1.227 242 I CB 1.383 39.359 38.000 -0.039 0.000 1.368 242 I HN 0.239 nan 8.210 nan 0.000 0.466 243 V N 7.562 127.217 119.914 -0.430 0.000 2.398 243 V HA 0.472 4.581 4.120 -0.019 0.000 0.286 243 V C 0.105 176.085 176.094 -0.191 0.000 1.026 243 V CA -0.116 61.981 62.300 -0.339 0.000 0.868 243 V CB 1.383 32.883 31.823 -0.538 0.000 0.982 243 V HN 0.770 nan 8.190 nan 0.000 0.443 244 L N 4.990 126.149 121.223 -0.106 0.000 2.701 244 L HA 0.535 4.863 4.340 -0.019 0.000 0.238 244 L C 1.146 177.967 176.870 -0.081 0.000 1.106 244 L CA 0.070 54.862 54.840 -0.081 0.000 0.898 244 L CB 0.120 42.153 42.059 -0.044 0.000 1.188 244 L HN 0.593 nan 8.230 nan 0.000 0.508 245 R N -1.049 119.402 120.500 -0.082 0.000 2.771 245 R HA 0.280 4.609 4.340 -0.019 0.000 0.274 245 R C 0.915 177.145 176.300 -0.116 0.000 0.987 245 R CA -0.264 55.781 56.100 -0.092 0.000 0.908 245 R CB 2.403 32.675 30.300 -0.047 0.000 1.213 245 R HN -0.135 nan 8.270 nan 0.000 0.468 246 V N -1.083 118.717 119.914 -0.189 0.000 2.515 246 V HA -0.175 3.934 4.120 -0.019 0.000 0.250 246 V C 1.218 177.264 176.094 -0.081 0.000 1.058 246 V CA 2.219 64.392 62.300 -0.211 0.000 1.064 246 V CB -0.559 30.976 31.823 -0.479 0.000 0.675 246 V HN 0.954 nan 8.190 nan 0.000 0.461 247 D N -0.377 120.000 120.400 -0.039 0.000 2.371 247 D HA -0.149 4.479 4.640 -0.019 0.000 0.221 247 D C 1.438 177.777 176.300 0.064 0.000 0.986 247 D CA 1.116 55.133 54.000 0.029 0.000 0.899 247 D CB -0.506 40.319 40.800 0.042 0.000 0.902 247 D HN 0.450 nan 8.370 nan 0.000 0.530 248 D N -0.236 120.201 120.400 0.063 0.000 2.194 248 D HA -0.020 4.609 4.640 -0.019 0.000 0.204 248 D C 1.616 178.061 176.300 0.241 0.000 0.964 248 D CA 0.424 54.514 54.000 0.150 0.000 0.846 248 D CB 0.172 41.052 40.800 0.132 0.000 0.962 248 D HN 0.293 nan 8.370 nan 0.000 0.490 249 I N 0.469 121.121 120.570 0.136 0.000 3.526 249 I HA -0.037 4.122 4.170 -0.019 0.000 0.294 249 I C 1.837 178.057 176.117 0.172 0.000 1.229 249 I CA 0.381 61.784 61.300 0.172 0.000 1.408 249 I CB 0.074 38.079 38.000 0.009 0.000 1.127 249 I HN -0.227 nan 8.210 nan 0.000 0.439 250 E N 2.130 122.398 120.200 0.114 0.000 2.136 250 E HA -0.236 4.102 4.350 -0.019 0.000 0.208 250 E C -0.753 175.930 176.600 0.138 0.000 1.035 250 E CA 2.281 58.749 56.400 0.113 0.000 0.838 250 E CB -1.311 28.441 29.700 0.088 0.000 0.748 250 E HN 0.350 nan 8.360 nan 0.000 0.459 251 P HA -0.079 nan 4.420 nan 0.000 0.228 251 P C 0.504 177.914 177.300 0.182 0.000 1.151 251 P CA 1.044 64.227 63.100 0.139 0.000 0.770 251 P CB -0.012 31.759 31.700 0.118 0.000 0.786 252 D N -0.715 119.829 120.400 0.240 0.000 2.327 252 D HA 0.045 4.674 4.640 -0.019 0.000 0.205 252 D C 0.609 177.146 176.300 0.395 0.000 0.989 252 D CA 0.410 54.608 54.000 0.331 0.000 0.873 252 D CB 0.513 41.515 40.800 0.337 0.000 0.955 252 D HN 0.047 nan 8.370 nan 0.000 0.515 253 V N 0.579 120.670 119.914 0.296 0.000 2.439 253 V HA 0.491 4.599 4.120 -0.019 0.000 0.282 253 V C 1.348 177.514 176.094 0.120 0.000 1.039 253 V CA -0.233 62.190 62.300 0.205 0.000 0.913 253 V CB 1.794 33.717 31.823 0.167 0.000 0.983 253 V HN 0.114 nan 8.190 nan 0.000 0.460 254 G N 4.295 113.124 108.800 0.048 0.000 2.724 254 G HA2 0.335 4.283 3.960 -0.019 0.000 0.205 254 G HA3 0.335 4.283 3.960 -0.019 0.000 0.205 254 G C 0.054 175.042 174.900 0.146 0.000 1.112 254 G CA 0.129 45.291 45.100 0.104 0.000 0.793 254 G HN 0.458 nan 8.290 nan 0.000 0.526 255 L N 0.966 122.221 121.223 0.052 0.000 2.543 255 L HA 0.431 4.760 4.340 -0.019 0.000 0.265 255 L C -0.980 176.025 176.870 0.226 0.000 0.945 255 L CA -0.611 54.278 54.840 0.082 0.000 0.869 255 L CB 2.726 44.790 42.059 0.010 0.000 1.294 255 L HN -0.085 nan 8.230 nan 0.000 0.405 256 L N 2.858 124.168 121.223 0.145 0.000 2.350 256 L HA 0.398 4.727 4.340 -0.019 0.000 0.275 256 L C 0.525 177.358 176.870 -0.063 0.000 1.099 256 L CA -0.442 54.418 54.840 0.034 0.000 0.808 256 L CB 1.353 43.408 42.059 -0.008 0.000 1.149 256 L HN 0.577 nan 8.230 nan 0.000 0.442 257 K N 1.338 121.365 120.400 -0.622 0.000 2.286 257 K HA -0.030 4.279 4.320 -0.019 0.000 0.256 257 K C -0.752 175.667 176.600 -0.302 0.000 0.999 257 K CA -0.162 55.611 56.287 -0.857 0.000 0.908 257 K CB 0.427 32.091 32.500 -1.392 0.000 0.981 257 K HN 0.389 nan 8.250 nan 0.000 0.500 258 Y N 2.643 122.799 120.300 -0.240 0.000 2.365 258 Y HA 0.317 4.855 4.550 -0.020 0.000 0.340 258 Y C -0.797 174.985 175.900 -0.197 0.000 1.016 258 Y CA -0.412 57.598 58.100 -0.151 0.000 1.196 258 Y CB 0.892 39.306 38.460 -0.075 0.000 1.167 258 Y HN 0.189 nan 8.280 nan 0.000 0.509 259 V N 7.704 127.070 119.914 -0.914 0.000 2.525 259 V HA 0.381 4.490 4.120 -0.019 0.000 0.299 259 V C -1.008 174.412 176.094 -1.124 0.000 1.034 259 V CA -0.852 60.916 62.300 -0.886 0.000 0.863 259 V CB 1.310 32.672 31.823 -0.768 0.000 0.999 259 V HN 0.961 nan 8.190 nan 0.000 0.423 260 N N 4.465 122.650 118.700 -0.859 0.000 2.530 260 N HA 0.608 5.337 4.740 -0.019 0.000 0.273 260 N C 0.029 175.388 175.510 -0.251 0.000 1.173 260 N CA 0.934 53.699 53.050 -0.475 0.000 0.967 260 N CB 1.310 39.720 38.487 -0.127 0.000 1.109 260 N HN 1.515 nan 8.380 nan 0.000 0.453 261 G N 0.993 109.774 108.800 -0.033 0.000 2.340 261 G HA2 -0.085 3.863 3.960 -0.019 0.000 0.527 261 G HA3 -0.085 3.863 3.960 -0.019 0.000 0.527 261 G C -1.140 173.880 174.900 0.200 0.000 1.381 261 G CA -0.875 44.298 45.100 0.121 0.000 1.001 261 G HN 0.529 nan 8.290 nan 0.000 0.626 262 T N 0.209 114.811 114.554 0.081 0.000 2.909 262 T HA 0.649 4.987 4.350 -0.019 0.000 0.286 262 T C 0.609 175.163 174.700 -0.244 0.000 1.002 262 T CA 0.601 62.672 62.100 -0.047 0.000 1.074 262 T CB 0.247 69.093 68.868 -0.036 0.000 0.984 262 T HN 1.635 nan 8.240 nan 0.000 0.495 263 c N 2.262 120.678 118.600 -0.307 0.000 3.213 263 c HA 0.702 5.261 4.570 -0.019 0.000 0.319 263 c C -0.477 173.474 174.090 -0.232 0.000 1.386 263 c CA -1.274 54.831 56.329 -0.373 0.000 1.494 263 c CB 0.864 43.043 42.510 -0.552 0.000 1.905 263 c HN 0.636 nan 8.230 nan 0.000 0.456 264 Q N 0.652 120.304 119.800 -0.247 0.000 2.300 264 Q HA 0.476 4.804 4.340 -0.019 0.000 0.262 264 Q C 1.133 176.841 176.000 -0.488 0.000 1.109 264 Q CA 0.640 56.202 55.803 -0.402 0.000 0.905 264 Q CB 1.120 29.493 28.738 -0.609 0.000 1.280 264 Q HN 0.911 nan 8.270 nan 0.000 0.426 265 A N 3.036 125.683 122.820 -0.288 0.000 2.032 265 A HA -0.124 4.185 4.320 -0.019 0.000 0.221 265 A C 0.907 178.348 177.584 -0.238 0.000 1.165 265 A CA 1.978 53.889 52.037 -0.210 0.000 0.645 265 A CB -0.317 18.606 19.000 -0.128 0.000 0.807 265 A HN 0.746 nan 8.150 nan 0.000 0.453 266 T N 0.000 114.351 114.554 -0.338 0.000 3.816 266 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 266 T CA 0.000 61.951 62.100 -0.248 0.000 1.349 266 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 266 T HN 0.000 nan 8.240 nan 0.000 0.658