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 3oa0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRFALTGLA GYIAPRHLKA IKEVGGVLVA SLDPATNVGL VDSFFPEAEF DATA SEQUENCE FTEPEAFEAY LEDLRDRGEG VDYLSIASPN HLHYPQIRMA LRLGANALSE DATA SEQUENCE KPLVLWPEEI ARLKELEART GRRVYTVLQL RVHPSLLALK ERLGQEKGAK DATA SEQUENCE DVVLTYVTGR GKWYGKSWKV DEAKSGGLAT NIGIHFFDLL AWLFGRALHV DATA SEQUENCE EVHARTPTVN AGYLELEGAR VRWFLSIDPS FVPEPLRRQG KRTYRSIAVD DATA SEQUENCE GEEVEFSEGF TDLHTEVYRK TLAGEGFGLD EAAEAIRVAA LLRTLPLSQP DATA SEQUENCE SPENRHPFLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 T N 2.946 117.543 114.554 0.072 0.000 2.934 2 T HA 0.211 4.563 4.350 0.002 0.000 0.306 2 T C 0.108 174.805 174.700 -0.005 0.000 1.042 2 T CA 0.276 62.371 62.100 -0.009 0.000 1.145 2 T CB 0.238 69.064 68.868 -0.071 0.000 0.982 2 T HN 0.465 nan 8.240 nan 0.000 0.544 3 R N 1.776 122.212 120.500 -0.107 0.000 2.295 3 R HA 0.495 4.836 4.340 0.002 0.000 0.324 3 R C -0.990 175.233 176.300 -0.128 0.000 0.968 3 R CA -0.406 55.674 56.100 -0.033 0.000 0.837 3 R CB 0.904 31.191 30.300 -0.022 0.000 1.133 3 R HN 0.468 nan 8.270 nan 0.000 0.450 4 F N 1.006 120.977 119.950 0.036 0.000 2.522 4 F HA 0.670 5.198 4.527 0.002 0.000 0.324 4 F C 0.445 176.273 175.800 0.045 0.000 1.077 4 F CA -0.709 57.332 58.000 0.068 0.000 0.944 4 F CB 1.957 40.982 39.000 0.041 0.000 1.175 4 F HN 0.480 nan 8.300 nan 0.000 0.468 5 A N 2.144 125.139 122.820 0.291 0.000 2.346 5 A HA 0.922 5.243 4.320 0.002 0.000 0.313 5 A C -1.963 175.803 177.584 0.304 0.000 1.140 5 A CA -0.718 51.486 52.037 0.279 0.000 0.826 5 A CB 1.735 20.867 19.000 0.221 0.000 1.332 5 A HN 0.730 nan 8.150 nan 0.000 0.457 6 L N 0.321 121.713 121.223 0.281 0.000 2.455 6 L HA 0.716 5.057 4.340 0.002 0.000 0.264 6 L C 0.014 176.895 176.870 0.019 0.000 0.968 6 L CA 0.198 55.119 54.840 0.134 0.000 0.827 6 L CB 2.273 44.366 42.059 0.056 0.000 1.317 6 L HN 0.980 nan 8.230 nan 0.000 0.407 7 T N 0.372 114.888 114.554 -0.064 0.000 2.925 7 T HA 0.659 5.010 4.350 0.002 0.000 0.285 7 T C 0.703 175.324 174.700 -0.131 0.000 1.021 7 T CA -0.040 61.956 62.100 -0.173 0.000 1.042 7 T CB 1.450 70.204 68.868 -0.190 0.000 1.037 7 T HN 1.907 nan 8.240 nan 0.000 0.481 8 G N 0.971 109.704 108.800 -0.112 0.000 2.160 8 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 8 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 8 G C 0.534 175.423 174.900 -0.018 0.000 1.022 8 G CA 0.305 45.371 45.100 -0.055 0.000 0.741 8 G HN 1.138 nan 8.290 nan 0.000 0.508 9 L N 0.181 121.410 121.223 0.009 0.000 2.089 9 L HA 0.124 4.465 4.340 0.002 0.000 0.213 9 L C 2.681 179.571 176.870 0.034 0.000 1.079 9 L CA 3.394 58.258 54.840 0.040 0.000 0.758 9 L CB -0.416 41.726 42.059 0.138 0.000 0.891 9 L HN 0.887 nan 8.230 nan 0.000 0.433 10 A N -1.113 121.743 122.820 0.060 0.000 2.238 10 A HA 0.421 4.742 4.320 0.002 0.000 0.208 10 A C 1.301 178.919 177.584 0.056 0.000 1.177 10 A CA 0.393 52.458 52.037 0.046 0.000 0.804 10 A CB -1.153 17.884 19.000 0.062 0.000 0.823 10 A HN 0.485 nan 8.150 nan 0.000 0.482 11 G N -2.628 106.212 108.800 0.067 0.000 2.557 11 G HA2 0.310 4.271 3.960 0.002 0.000 0.292 11 G HA3 0.310 4.271 3.960 0.002 0.000 0.292 11 G C 0.515 175.487 174.900 0.120 0.000 1.237 11 G CA -0.074 45.101 45.100 0.126 0.000 0.978 11 G HN 0.319 nan 8.290 nan 0.000 0.498 12 Y N -0.111 120.235 120.300 0.077 0.000 2.181 12 Y HA -0.101 4.450 4.550 0.002 0.000 0.288 12 Y C 2.302 178.233 175.900 0.051 0.000 1.146 12 Y CA 1.820 59.951 58.100 0.051 0.000 1.164 12 Y CB 0.113 38.618 38.460 0.075 0.000 0.982 12 Y HN 0.269 nan 8.280 nan 0.000 0.515 13 I N 0.333 120.824 120.570 -0.132 0.000 3.228 13 I HA 0.117 4.288 4.170 0.002 0.000 0.279 13 I C 2.299 178.340 176.117 -0.126 0.000 1.221 13 I CA 1.015 62.170 61.300 -0.243 0.000 1.458 13 I CB -0.594 37.435 38.000 0.049 0.000 1.105 13 I HN 0.263 nan 8.210 nan 0.000 0.445 14 A N 1.563 124.346 122.820 -0.062 0.000 1.986 14 A HA -0.134 4.187 4.320 0.002 0.000 0.220 14 A C -0.068 177.448 177.584 -0.114 0.000 1.171 14 A CA 1.934 53.938 52.037 -0.055 0.000 0.640 14 A CB -2.060 16.898 19.000 -0.070 0.000 0.811 14 A HN 0.349 nan 8.150 nan 0.000 0.451 15 P HA -0.136 nan 4.420 nan 0.000 0.218 15 P C 1.395 178.527 177.300 -0.279 0.000 1.149 15 P CA 1.029 63.985 63.100 -0.240 0.000 0.817 15 P CB -0.092 31.504 31.700 -0.173 0.000 0.785 16 R N -1.478 118.844 120.500 -0.298 0.000 2.148 16 R HA -0.107 4.234 4.340 0.002 0.000 0.227 16 R C 2.205 178.266 176.300 -0.397 0.000 1.103 16 R CA 0.997 56.867 56.100 -0.384 0.000 0.983 16 R CB -0.801 29.093 30.300 -0.676 0.000 0.874 16 R HN 0.488 nan 8.270 nan 0.000 0.451 17 H N 0.629 119.492 119.070 -0.346 0.000 2.395 17 H HA 0.009 4.566 4.556 0.002 0.000 0.299 17 H C 2.321 177.373 175.328 -0.462 0.000 1.070 17 H CA 0.981 56.823 56.048 -0.342 0.000 1.356 17 H CB 0.089 29.770 29.762 -0.135 0.000 1.401 17 H HN 0.124 nan 8.280 nan 0.000 0.524 18 L N 0.852 121.874 121.223 -0.335 0.000 2.012 18 L HA -0.224 4.117 4.340 0.002 0.000 0.210 18 L C 2.688 179.284 176.870 -0.458 0.000 1.073 18 L CA 1.523 56.054 54.840 -0.515 0.000 0.748 18 L CB -0.352 41.058 42.059 -1.082 0.000 0.891 18 L HN 0.167 nan 8.230 nan 0.000 0.431 19 K N 0.297 120.456 120.400 -0.400 0.000 2.097 19 K HA -0.168 4.153 4.320 0.002 0.000 0.206 19 K C 2.099 178.614 176.600 -0.141 0.000 1.049 19 K CA 1.305 57.556 56.287 -0.060 0.000 0.933 19 K CB -0.072 32.420 32.500 -0.013 0.000 0.717 19 K HN 0.262 nan 8.250 nan 0.000 0.442 20 A N 1.244 123.845 122.820 -0.365 0.000 1.873 20 A HA -0.072 4.249 4.320 0.002 0.000 0.215 20 A C 2.094 179.348 177.584 -0.550 0.000 1.186 20 A CA 1.366 53.087 52.037 -0.527 0.000 0.616 20 A CB -0.569 17.839 19.000 -0.987 0.000 0.823 20 A HN 0.339 nan 8.150 nan 0.000 0.442 21 I N -0.441 119.723 120.570 -0.676 0.000 2.194 21 I HA -0.301 3.870 4.170 0.002 0.000 0.246 21 I C 2.551 178.652 176.117 -0.027 0.000 1.093 21 I CA 1.988 62.968 61.300 -0.532 0.000 1.355 21 I CB -0.282 37.334 38.000 -0.641 0.000 1.046 21 I HN 0.318 nan 8.210 nan 0.000 0.413 22 K N 1.686 122.189 120.400 0.171 0.000 1.973 22 K HA -0.194 4.127 4.320 0.002 0.000 0.212 22 K C 1.898 178.557 176.600 0.098 0.000 1.047 22 K CA 1.784 58.222 56.287 0.252 0.000 0.937 22 K CB -0.327 32.304 32.500 0.218 0.000 0.721 22 K HN 0.238 nan 8.250 nan 0.000 0.440 23 E N -0.112 120.105 120.200 0.028 0.000 2.267 23 E HA -0.119 4.232 4.350 0.002 0.000 0.197 23 E C 1.340 177.948 176.600 0.014 0.000 0.998 23 E CA 1.235 57.640 56.400 0.009 0.000 0.830 23 E CB -0.049 29.643 29.700 -0.012 0.000 0.751 23 E HN 0.368 nan 8.360 nan 0.000 0.491 24 V N -2.491 117.429 119.914 0.010 0.000 3.563 24 V HA 0.340 4.461 4.120 0.002 0.000 0.299 24 V C 1.100 177.247 176.094 0.089 0.000 1.290 24 V CA 0.404 62.734 62.300 0.050 0.000 1.201 24 V CB -0.595 31.272 31.823 0.074 0.000 1.045 24 V HN 0.237 nan 8.190 nan 0.000 0.425 25 G N -0.286 108.573 108.800 0.098 0.000 2.225 25 G HA2 -0.158 3.803 3.960 0.002 0.000 0.267 25 G HA3 -0.158 3.803 3.960 0.002 0.000 0.267 25 G C 0.534 175.542 174.900 0.181 0.000 1.024 25 G CA 0.292 45.468 45.100 0.127 0.000 0.784 25 G HN 1.371 nan 8.290 nan 0.000 0.507 26 G N -1.924 107.013 108.800 0.228 0.000 2.557 26 G HA2 0.693 4.654 3.960 0.002 0.000 0.292 26 G HA3 0.693 4.654 3.960 0.002 0.000 0.292 26 G C -0.275 174.785 174.900 0.267 0.000 1.237 26 G CA 0.066 45.362 45.100 0.327 0.000 0.978 26 G HN 1.326 nan 8.290 nan 0.000 0.498 27 V N 0.236 120.276 119.914 0.210 0.000 2.656 27 V HA 0.603 4.724 4.120 0.002 0.000 0.307 27 V C -1.031 174.935 176.094 -0.214 0.000 1.051 27 V CA -0.999 61.317 62.300 0.027 0.000 0.893 27 V CB 1.691 33.595 31.823 0.135 0.000 0.999 27 V HN 0.696 nan 8.190 nan 0.000 0.426 28 L N 6.728 127.419 121.223 -0.887 0.000 2.260 28 L HA 0.476 4.817 4.340 0.002 0.000 0.289 28 L C 0.488 177.274 176.870 -0.141 0.000 1.057 28 L CA 0.700 55.214 54.840 -0.544 0.000 0.811 28 L CB 1.566 43.063 42.059 -0.937 0.000 1.184 28 L HN 0.555 nan 8.230 nan 0.000 0.429 29 V N 4.591 124.532 119.914 0.046 0.000 2.949 29 V HA 0.506 4.627 4.120 0.002 0.000 0.245 29 V C 0.726 176.970 176.094 0.250 0.000 1.086 29 V CA 0.865 63.254 62.300 0.149 0.000 1.097 29 V CB -0.088 31.818 31.823 0.139 0.000 0.762 29 V HN 0.901 nan 8.190 nan 0.000 0.470 30 A N -1.104 121.881 122.820 0.276 0.000 2.604 30 A HA 0.761 5.082 4.320 0.002 0.000 0.295 30 A C -0.805 177.051 177.584 0.454 0.000 1.067 30 A CA -0.322 51.962 52.037 0.412 0.000 0.683 30 A CB 1.710 21.026 19.000 0.527 0.000 1.281 30 A HN 0.065 nan 8.150 nan 0.000 0.407 31 S N -0.206 115.773 115.700 0.465 0.000 2.568 31 S HA 0.777 5.248 4.470 0.002 0.000 0.293 31 S C -1.239 173.335 174.600 -0.044 0.000 1.089 31 S CA -0.489 57.883 58.200 0.285 0.000 0.945 31 S CB 1.659 65.052 63.200 0.322 0.000 1.077 31 S HN 1.326 nan 8.310 nan 0.000 0.485 32 L N 2.186 123.122 121.223 -0.478 0.000 2.385 32 L HA 0.829 5.170 4.340 0.002 0.000 0.273 32 L C -1.664 174.976 176.870 -0.382 0.000 0.990 32 L CA 0.057 54.444 54.840 -0.754 0.000 0.821 32 L CB 1.684 42.845 42.059 -1.498 0.000 1.279 32 L HN 0.627 nan 8.230 nan 0.000 0.412 33 D N 5.289 125.510 120.400 -0.298 0.000 2.726 33 D HA 0.266 4.907 4.640 0.002 0.000 0.203 33 D C -2.492 173.808 176.300 0.001 0.000 1.297 33 D CA -0.815 53.154 54.000 -0.053 0.000 0.863 33 D CB 2.885 43.773 40.800 0.146 0.000 1.669 33 D HN 0.340 nan 8.370 nan 0.000 0.561 34 P HA 0.037 nan 4.420 nan 0.000 0.228 34 P C 0.131 177.486 177.300 0.092 0.000 1.151 34 P CA 0.363 63.479 63.100 0.026 0.000 0.770 34 P CB 0.373 32.078 31.700 0.008 0.000 0.786 35 A N -0.012 122.880 122.820 0.120 0.000 2.320 35 A HA 0.536 4.857 4.320 0.002 0.000 0.334 35 A C 0.935 178.610 177.584 0.152 0.000 1.147 35 A CA -0.104 52.001 52.037 0.113 0.000 0.820 35 A CB 0.838 19.889 19.000 0.085 0.000 1.218 35 A HN 0.090 nan 8.150 nan 0.000 0.482 36 T N -1.997 112.602 114.554 0.075 0.000 3.043 36 T HA 0.097 4.448 4.350 0.002 0.000 0.272 36 T C 0.328 174.969 174.700 -0.098 0.000 0.990 36 T CA -0.001 62.092 62.100 -0.011 0.000 0.897 36 T CB -0.445 68.423 68.868 0.001 0.000 1.111 36 T HN 0.494 nan 8.240 nan 0.000 0.529 37 N N 2.821 121.493 118.700 -0.047 0.000 2.744 37 N HA 0.125 4.866 4.740 0.002 0.000 0.290 37 N C 0.694 176.158 175.510 -0.077 0.000 1.206 37 N CA 0.031 53.046 53.050 -0.059 0.000 1.119 37 N CB 0.084 38.556 38.487 -0.025 0.000 1.449 37 N HN 0.475 nan 8.380 nan 0.000 0.514 38 V N -0.312 119.511 119.914 -0.153 0.000 3.166 38 V HA 0.507 4.628 4.120 0.002 0.000 0.332 38 V C 1.403 177.414 176.094 -0.139 0.000 1.434 38 V CA 0.141 62.347 62.300 -0.157 0.000 1.121 38 V CB 0.361 32.010 31.823 -0.290 0.000 1.062 38 V HN 0.280 nan 8.190 nan 0.000 0.489 39 G N 0.820 109.555 108.800 -0.108 0.000 2.650 39 G HA2 -0.084 3.877 3.960 0.002 0.000 0.214 39 G HA3 -0.084 3.877 3.960 0.002 0.000 0.214 39 G C 1.149 176.038 174.900 -0.018 0.000 1.136 39 G CA 0.831 45.882 45.100 -0.083 0.000 0.789 39 G HN 0.514 nan 8.290 nan 0.000 0.536 40 L N 0.871 122.098 121.223 0.008 0.000 2.187 40 L HA -0.006 4.336 4.340 0.002 0.000 0.213 40 L C 2.596 179.567 176.870 0.167 0.000 1.100 40 L CA 1.291 56.179 54.840 0.080 0.000 0.765 40 L CB -0.390 41.716 42.059 0.079 0.000 0.904 40 L HN 0.052 nan 8.230 nan 0.000 0.437 41 V N -0.152 119.826 119.914 0.106 0.000 2.568 41 V HA -0.300 3.821 4.120 0.002 0.000 0.253 41 V C 2.002 178.214 176.094 0.196 0.000 1.072 41 V CA 2.241 64.646 62.300 0.176 0.000 1.084 41 V CB -0.597 31.296 31.823 0.116 0.000 0.676 41 V HN 0.569 nan 8.190 nan 0.000 0.469 42 D N -0.164 120.293 120.400 0.095 0.000 2.178 42 D HA -0.108 4.533 4.640 0.002 0.000 0.201 42 D C 2.340 178.644 176.300 0.007 0.000 0.980 42 D CA 1.630 55.658 54.000 0.048 0.000 0.842 42 D CB -0.201 40.601 40.800 0.003 0.000 0.948 42 D HN 0.483 nan 8.370 nan 0.000 0.472 43 S N -0.748 114.950 115.700 -0.004 0.000 2.507 43 S HA -0.007 4.464 4.470 0.002 0.000 0.235 43 S C 1.248 175.598 174.600 -0.415 0.000 0.988 43 S CA 0.476 58.556 58.200 -0.200 0.000 0.944 43 S CB 0.023 63.049 63.200 -0.289 0.000 0.762 43 S HN 0.253 nan 8.310 nan 0.000 0.526 44 F N -1.276 118.509 119.950 -0.275 0.000 2.549 44 F HA 0.407 4.935 4.527 0.002 0.000 0.275 44 F C -0.103 175.064 175.800 -1.054 0.000 0.990 44 F CA -0.192 57.405 58.000 -0.672 0.000 1.274 44 F CB 0.630 39.302 39.000 -0.546 0.000 1.064 44 F HN -0.000 nan 8.300 nan 0.000 0.715 45 F N 0.903 120.976 119.950 0.206 0.000 2.872 45 F HA 0.378 4.906 4.527 0.002 0.000 0.365 45 F C -2.134 173.722 175.800 0.095 0.000 1.296 45 F CA -2.357 55.723 58.000 0.133 0.000 1.199 45 F CB 0.373 39.454 39.000 0.135 0.000 1.687 45 F HN -0.240 nan 8.300 nan 0.000 0.604 46 P HA -0.121 nan 4.420 nan 0.000 0.228 46 P C 1.017 178.382 177.300 0.108 0.000 1.151 46 P CA 1.187 64.343 63.100 0.092 0.000 0.770 46 P CB 0.458 32.180 31.700 0.037 0.000 0.786 47 E N -0.903 119.389 120.200 0.153 0.000 2.481 47 E HA 0.269 4.621 4.350 0.002 0.000 0.198 47 E C 0.493 177.181 176.600 0.145 0.000 1.027 47 E CA -0.283 56.196 56.400 0.132 0.000 0.900 47 E CB -0.132 29.648 29.700 0.132 0.000 0.993 47 E HN 0.084 nan 8.360 nan 0.000 0.482 48 A N 1.236 124.167 122.820 0.185 0.000 2.462 48 A HA 0.093 4.414 4.320 0.002 0.000 0.243 48 A C 0.316 177.991 177.584 0.151 0.000 1.076 48 A CA -0.220 51.929 52.037 0.188 0.000 0.773 48 A CB 0.293 19.427 19.000 0.222 0.000 1.010 48 A HN 0.052 nan 8.150 nan 0.000 0.493 49 E N -0.263 120.023 120.200 0.145 0.000 2.391 49 E HA 0.458 4.809 4.350 0.002 0.000 0.255 49 E C -1.178 175.505 176.600 0.137 0.000 1.187 49 E CA 0.225 56.639 56.400 0.024 0.000 0.941 49 E CB 0.912 30.535 29.700 -0.128 0.000 1.010 49 E HN 0.512 nan 8.360 nan 0.000 0.458 50 F N 0.632 120.392 119.950 -0.317 0.000 2.615 50 F HA 0.439 4.967 4.527 0.002 0.000 0.312 50 F C -1.920 173.563 175.800 -0.527 0.000 1.119 50 F CA -0.726 57.167 58.000 -0.178 0.000 0.979 50 F CB 0.974 39.908 39.000 -0.110 0.000 1.266 50 F HN 0.290 nan 8.300 nan 0.000 0.444 51 F N 2.959 122.257 119.950 -1.085 0.000 2.603 51 F HA 0.498 5.026 4.527 0.002 0.000 0.317 51 F C 0.700 175.921 175.800 -0.965 0.000 1.066 51 F CA -0.676 56.901 58.000 -0.706 0.000 0.941 51 F CB 2.419 41.260 39.000 -0.265 0.000 1.291 51 F HN 0.427 nan 8.300 nan 0.000 0.472 52 T N -0.959 113.424 114.554 -0.286 0.000 2.955 52 T HA 0.125 4.476 4.350 0.002 0.000 0.251 52 T C -0.237 174.412 174.700 -0.085 0.000 1.002 52 T CA 0.260 62.252 62.100 -0.180 0.000 0.970 52 T CB 0.062 68.913 68.868 -0.029 0.000 1.091 52 T HN 0.368 nan 8.240 nan 0.000 0.495 53 E N 2.096 122.288 120.200 -0.012 0.000 2.133 53 E HA 0.252 4.603 4.350 0.002 0.000 0.274 53 E C -2.184 174.418 176.600 0.003 0.000 0.930 53 E CA -2.077 54.328 56.400 0.008 0.000 0.770 53 E CB 1.892 31.619 29.700 0.044 0.000 1.104 53 E HN 0.046 nan 8.360 nan 0.000 0.403 54 P HA -0.197 nan 4.420 nan 0.000 0.216 54 P C 0.760 178.082 177.300 0.037 0.000 1.153 54 P CA 1.415 64.503 63.100 -0.020 0.000 0.858 54 P CB 0.417 32.095 31.700 -0.036 0.000 0.789 55 E N -0.563 119.646 120.200 0.015 0.000 2.150 55 E HA -0.091 4.260 4.350 0.002 0.000 0.193 55 E C 2.068 178.665 176.600 -0.005 0.000 0.985 55 E CA 1.325 57.727 56.400 0.004 0.000 0.814 55 E CB -1.003 28.700 29.700 0.004 0.000 0.752 55 E HN 0.173 nan 8.360 nan 0.000 0.466 56 A N 0.433 123.267 122.820 0.023 0.000 1.929 56 A HA -0.115 4.206 4.320 0.002 0.000 0.216 56 A C 2.010 179.455 177.584 -0.230 0.000 1.176 56 A CA 0.967 53.028 52.037 0.040 0.000 0.628 56 A CB -0.667 18.461 19.000 0.214 0.000 0.816 56 A HN 0.334 nan 8.150 nan 0.000 0.444 57 F N 0.830 120.437 119.950 -0.571 0.000 2.146 57 F HA -0.111 4.417 4.527 0.002 0.000 0.298 57 F C 2.125 177.625 175.800 -0.500 0.000 1.096 57 F CA 2.060 59.451 58.000 -1.015 0.000 1.275 57 F CB -0.293 38.391 39.000 -0.526 0.000 1.008 57 F HN 0.408 nan 8.300 nan 0.000 0.480 58 E N 0.088 120.160 120.200 -0.213 0.000 2.072 58 E HA -0.172 4.179 4.350 0.002 0.000 0.191 58 E C 2.285 178.745 176.600 -0.234 0.000 0.985 58 E CA 1.056 57.308 56.400 -0.246 0.000 0.801 58 E CB -0.343 29.298 29.700 -0.098 0.000 0.750 58 E HN 0.443 nan 8.360 nan 0.000 0.452 59 A N 0.191 122.920 122.820 -0.152 0.000 1.933 59 A HA -0.207 4.115 4.320 0.002 0.000 0.218 59 A C 2.044 179.570 177.584 -0.096 0.000 1.175 59 A CA 1.506 53.487 52.037 -0.093 0.000 0.628 59 A CB -0.886 18.099 19.000 -0.026 0.000 0.814 59 A HN 0.587 nan 8.150 nan 0.000 0.444 60 Y N 0.668 120.811 120.300 -0.262 0.000 2.163 60 Y HA -0.129 4.422 4.550 0.002 0.000 0.288 60 Y C 1.887 177.641 175.900 -0.243 0.000 1.136 60 Y CA 1.898 59.867 58.100 -0.217 0.000 1.147 60 Y CB -0.300 38.002 38.460 -0.263 0.000 0.987 60 Y HN 0.210 nan 8.280 nan 0.000 0.509 61 L N 0.081 121.015 121.223 -0.481 0.000 2.141 61 L HA -0.156 4.186 4.340 0.002 0.000 0.209 61 L C 2.462 179.108 176.870 -0.373 0.000 1.094 61 L CA 1.679 56.216 54.840 -0.505 0.000 0.763 61 L CB -0.626 41.134 42.059 -0.498 0.000 0.908 61 L HN 0.272 nan 8.230 nan 0.000 0.437 62 E N 0.377 120.401 120.200 -0.293 0.000 2.153 62 E HA -0.225 4.126 4.350 0.002 0.000 0.194 62 E C 1.449 177.929 176.600 -0.199 0.000 0.988 62 E CA 1.182 57.456 56.400 -0.211 0.000 0.811 62 E CB 0.189 29.794 29.700 -0.159 0.000 0.746 62 E HN 0.459 nan 8.360 nan 0.000 0.466 63 D N 0.417 120.678 120.400 -0.231 0.000 2.123 63 D HA -0.112 4.529 4.640 0.002 0.000 0.200 63 D C 2.147 178.310 176.300 -0.228 0.000 0.976 63 D CA 0.561 54.446 54.000 -0.192 0.000 0.831 63 D CB -0.164 40.538 40.800 -0.164 0.000 0.974 63 D HN 0.253 nan 8.370 nan 0.000 0.469 64 L N 0.661 121.670 121.223 -0.356 0.000 1.990 64 L HA -0.198 4.143 4.340 0.002 0.000 0.213 64 L C 2.730 179.479 176.870 -0.201 0.000 1.072 64 L CA 1.279 55.937 54.840 -0.303 0.000 0.755 64 L CB -0.516 41.303 42.059 -0.399 0.000 0.889 64 L HN 0.016 nan 8.230 nan 0.000 0.432 65 R N 0.307 120.686 120.500 -0.201 0.000 2.096 65 R HA -0.219 4.122 4.340 0.002 0.000 0.240 65 R C 1.833 178.061 176.300 -0.120 0.000 1.139 65 R CA 2.253 58.263 56.100 -0.151 0.000 0.952 65 R CB -0.258 29.953 30.300 -0.149 0.000 0.854 65 R HN 0.342 nan 8.270 nan 0.000 0.436 66 D N -0.167 120.162 120.400 -0.118 0.000 2.264 66 D HA -0.138 4.503 4.640 0.002 0.000 0.208 66 D C 1.110 177.364 176.300 -0.077 0.000 0.966 66 D CA 1.097 55.043 54.000 -0.090 0.000 0.864 66 D CB 0.006 40.756 40.800 -0.084 0.000 0.933 66 D HN 0.462 nan 8.370 nan 0.000 0.499 67 R N -0.919 119.530 120.500 -0.085 0.000 2.700 67 R HA 0.371 4.712 4.340 0.002 0.000 0.377 67 R C 0.870 177.133 176.300 -0.062 0.000 1.130 67 R CA 0.296 56.357 56.100 -0.065 0.000 1.055 67 R CB -0.179 30.085 30.300 -0.060 0.000 1.387 67 R HN -0.070 nan 8.270 nan 0.000 0.580 68 G N 1.097 109.856 108.800 -0.069 0.000 2.153 68 G HA2 -0.306 3.656 3.960 0.002 0.000 0.252 68 G HA3 -0.306 3.656 3.960 0.002 0.000 0.252 68 G C -0.035 174.827 174.900 -0.063 0.000 0.994 68 G CA 0.528 45.591 45.100 -0.061 0.000 0.698 68 G HN 0.576 nan 8.290 nan 0.000 0.521 69 E N -0.006 120.146 120.200 -0.081 0.000 3.157 69 E HA 0.421 4.773 4.350 0.002 0.000 0.203 69 E C 1.262 177.800 176.600 -0.103 0.000 0.982 69 E CA -0.075 56.279 56.400 -0.075 0.000 1.217 69 E CB 0.549 30.210 29.700 -0.064 0.000 1.123 69 E HN 0.493 nan 8.360 nan 0.000 0.457 70 G N 0.899 109.630 108.800 -0.115 0.000 2.636 70 G HA2 0.245 4.206 3.960 0.002 0.000 0.246 70 G HA3 0.245 4.206 3.960 0.002 0.000 0.246 70 G C 0.546 175.374 174.900 -0.120 0.000 1.216 70 G CA -0.505 44.510 45.100 -0.141 0.000 0.854 70 G HN 0.133 nan 8.290 nan 0.000 0.572 71 V N -0.564 119.271 119.914 -0.131 0.000 2.775 71 V HA 0.246 4.367 4.120 0.002 0.000 0.299 71 V C 0.628 176.638 176.094 -0.140 0.000 1.062 71 V CA -0.395 61.841 62.300 -0.107 0.000 1.063 71 V CB 1.425 33.206 31.823 -0.070 0.000 0.994 71 V HN 0.630 nan 8.190 nan 0.000 0.483 72 D N 0.969 121.280 120.400 -0.148 0.000 2.162 72 D HA 0.040 4.681 4.640 0.002 0.000 0.203 72 D C -0.149 175.935 176.300 -0.361 0.000 0.967 72 D CA 1.952 55.836 54.000 -0.193 0.000 0.840 72 D CB 0.065 40.811 40.800 -0.091 0.000 0.972 72 D HN 0.724 nan 8.370 nan 0.000 0.482 73 Y N -0.358 119.756 120.300 -0.310 0.000 2.421 73 Y HA 0.310 4.861 4.550 0.002 0.000 0.339 73 Y C -0.705 175.186 175.900 -0.014 0.000 0.996 73 Y CA -1.150 56.836 58.100 -0.191 0.000 1.046 73 Y CB 2.057 40.322 38.460 -0.325 0.000 1.226 73 Y HN -0.257 nan 8.280 nan 0.000 0.445 74 L N 3.545 124.852 121.223 0.141 0.000 2.268 74 L HA 0.482 4.823 4.340 0.002 0.000 0.289 74 L C -0.357 176.657 176.870 0.241 0.000 1.064 74 L CA 0.068 55.019 54.840 0.185 0.000 0.824 74 L CB 0.271 42.384 42.059 0.090 0.000 1.202 74 L HN 0.518 nan 8.230 nan 0.000 0.433 75 S N 6.277 122.165 115.700 0.315 0.000 2.523 75 S HA 0.547 5.018 4.470 0.002 0.000 0.275 75 S C -0.039 174.585 174.600 0.039 0.000 1.281 75 S CA -0.193 58.150 58.200 0.238 0.000 1.050 75 S CB 0.423 63.836 63.200 0.356 0.000 0.937 75 S HN 0.498 nan 8.310 nan 0.000 0.492 76 I N 2.567 123.100 120.570 -0.062 0.000 2.411 76 I HA 0.438 4.609 4.170 0.002 0.000 0.284 76 I C 0.189 176.153 176.117 -0.255 0.000 1.012 76 I CA -0.380 60.827 61.300 -0.156 0.000 1.119 76 I CB 1.528 39.420 38.000 -0.180 0.000 1.261 76 I HN 0.736 nan 8.210 nan 0.000 0.448 77 A N 4.407 127.097 122.820 -0.218 0.000 2.674 77 A HA 0.438 4.759 4.320 0.002 0.000 0.286 77 A C 0.416 177.982 177.584 -0.030 0.000 0.980 77 A CA -0.343 51.609 52.037 -0.141 0.000 1.028 77 A CB 0.002 18.847 19.000 -0.258 0.000 1.199 77 A HN 0.622 nan 8.150 nan 0.000 0.499 78 S N -0.324 115.357 115.700 -0.031 0.000 2.686 78 S HA 0.681 5.152 4.470 0.002 0.000 0.270 78 S C -2.777 171.734 174.600 -0.148 0.000 1.194 78 S CA -1.333 56.817 58.200 -0.083 0.000 0.990 78 S CB 0.170 63.300 63.200 -0.118 0.000 1.029 78 S HN 0.123 nan 8.310 nan 0.000 0.560 79 P HA 0.211 nan 4.420 nan 0.000 0.269 79 P C 0.391 177.243 177.300 -0.747 0.000 1.217 79 P CA -0.232 62.133 63.100 -1.224 0.000 0.783 79 P CB 0.310 31.180 31.700 -1.383 0.000 0.898 80 N N 1.268 119.527 118.700 -0.735 0.000 2.069 80 N HA -0.191 4.550 4.740 0.002 0.000 0.191 80 N C 1.580 176.838 175.510 -0.420 0.000 1.031 80 N CA 1.467 54.102 53.050 -0.691 0.000 0.852 80 N CB -1.079 37.305 38.487 -0.172 0.000 1.018 80 N HN 0.637 nan 8.380 nan 0.000 0.423 81 H N 0.019 118.932 119.070 -0.260 0.000 2.543 81 H HA 0.021 4.578 4.556 0.002 0.000 0.286 81 H C 1.592 176.900 175.328 -0.034 0.000 1.037 81 H CA 0.625 56.621 56.048 -0.088 0.000 1.250 81 H CB -0.661 29.093 29.762 -0.013 0.000 1.373 81 H HN 0.230 nan 8.280 nan 0.000 0.580 82 L N 0.148 121.048 121.223 -0.539 0.000 2.592 82 L HA 0.072 4.413 4.340 0.002 0.000 0.227 82 L C 2.187 179.050 176.870 -0.013 0.000 1.127 82 L CA 0.003 54.633 54.840 -0.350 0.000 0.884 82 L CB -0.278 41.525 42.059 -0.427 0.000 1.065 82 L HN 0.306 nan 8.230 nan 0.000 0.457 83 H N -1.281 117.737 119.070 -0.087 0.000 2.293 83 H HA -0.259 4.298 4.556 0.002 0.000 0.300 83 H C 2.044 177.398 175.328 0.043 0.000 1.082 83 H CA 1.949 57.990 56.048 -0.011 0.000 1.308 83 H CB -0.009 29.770 29.762 0.028 0.000 1.375 83 H HN 0.265 nan 8.280 nan 0.000 0.495 84 Y N 2.381 122.745 120.300 0.107 0.000 2.097 84 Y HA -0.128 4.423 4.550 0.002 0.000 0.282 84 Y C -0.699 175.218 175.900 0.028 0.000 1.152 84 Y CA 1.180 59.319 58.100 0.066 0.000 1.136 84 Y CB -1.119 37.391 38.460 0.082 0.000 0.975 84 Y HN 0.117 nan 8.280 nan 0.000 0.498 85 P HA -0.157 nan 4.420 nan 0.000 0.221 85 P C 0.869 178.063 177.300 -0.177 0.000 1.150 85 P CA 1.801 64.754 63.100 -0.245 0.000 0.800 85 P CB -0.121 31.524 31.700 -0.092 0.000 0.787 86 Q N -0.797 118.942 119.800 -0.101 0.000 2.311 86 Q HA 0.029 4.370 4.340 0.002 0.000 0.203 86 Q C 2.292 178.248 176.000 -0.073 0.000 0.954 86 Q CA 0.683 56.445 55.803 -0.069 0.000 0.885 86 Q CB -0.310 28.401 28.738 -0.045 0.000 0.963 86 Q HN 0.308 nan 8.270 nan 0.000 0.471 87 I N 0.312 120.826 120.570 -0.093 0.000 2.286 87 I HA -0.235 3.937 4.170 0.002 0.000 0.245 87 I C 2.297 178.323 176.117 -0.152 0.000 1.104 87 I CA 0.726 61.969 61.300 -0.096 0.000 1.397 87 I CB -0.076 37.893 38.000 -0.052 0.000 1.072 87 I HN 0.104 nan 8.210 nan 0.000 0.417 88 R N 0.203 120.551 120.500 -0.253 0.000 2.105 88 R HA -0.216 4.125 4.340 0.002 0.000 0.239 88 R C 2.190 178.391 176.300 -0.166 0.000 1.135 88 R CA 1.633 57.579 56.100 -0.257 0.000 0.967 88 R CB -0.805 29.258 30.300 -0.396 0.000 0.861 88 R HN 0.434 nan 8.270 nan 0.000 0.442 89 M N 0.191 119.709 119.600 -0.138 0.000 2.086 89 M HA -0.130 4.351 4.480 0.002 0.000 0.261 89 M C 2.191 178.431 176.300 -0.100 0.000 1.067 89 M CA 1.988 57.229 55.300 -0.099 0.000 1.116 89 M CB -0.188 32.380 32.600 -0.053 0.000 1.348 89 M HN 0.152 nan 8.290 nan 0.000 0.407 90 A N 0.661 123.428 122.820 -0.089 0.000 1.948 90 A HA -0.183 4.138 4.320 0.002 0.000 0.220 90 A C 1.982 179.490 177.584 -0.127 0.000 1.177 90 A CA 1.816 53.794 52.037 -0.099 0.000 0.636 90 A CB -1.037 17.914 19.000 -0.082 0.000 0.815 90 A HN 0.631 nan 8.150 nan 0.000 0.449 91 L N -0.851 120.296 121.223 -0.127 0.000 2.095 91 L HA -0.111 4.230 4.340 0.002 0.000 0.204 91 L C 2.717 179.516 176.870 -0.118 0.000 1.080 91 L CA 1.365 56.129 54.840 -0.128 0.000 0.759 91 L CB -0.550 41.437 42.059 -0.119 0.000 0.914 91 L HN 0.576 nan 8.230 nan 0.000 0.439 92 R N 0.929 121.361 120.500 -0.113 0.000 2.241 92 R HA -0.115 4.226 4.340 0.002 0.000 0.224 92 R C 1.589 177.821 176.300 -0.112 0.000 1.101 92 R CA 1.202 57.239 56.100 -0.104 0.000 0.995 92 R CB -0.379 29.863 30.300 -0.096 0.000 0.870 92 R HN 0.358 nan 8.270 nan 0.000 0.463 93 L N 0.793 121.939 121.223 -0.128 0.000 2.611 93 L HA 0.286 4.628 4.340 0.002 0.000 0.229 93 L C 0.613 177.396 176.870 -0.145 0.000 1.137 93 L CA 0.341 55.094 54.840 -0.146 0.000 0.901 93 L CB 0.368 42.322 42.059 -0.174 0.000 1.098 93 L HN 0.618 nan 8.230 nan 0.000 0.456 94 G N 0.886 109.606 108.800 -0.133 0.000 2.246 94 G HA2 -0.196 3.766 3.960 0.002 0.000 0.273 94 G HA3 -0.196 3.766 3.960 0.002 0.000 0.273 94 G C 0.093 174.897 174.900 -0.160 0.000 1.055 94 G CA 0.311 45.330 45.100 -0.134 0.000 0.851 94 G HN 0.519 nan 8.290 nan 0.000 0.500 95 A N -0.598 122.116 122.820 -0.177 0.000 2.430 95 A HA 0.845 5.166 4.320 0.002 0.000 0.300 95 A C 0.042 177.463 177.584 -0.272 0.000 1.124 95 A CA -0.777 51.125 52.037 -0.225 0.000 0.766 95 A CB 1.068 19.950 19.000 -0.196 0.000 1.328 95 A HN 0.249 nan 8.150 nan 0.000 0.424 96 N N 0.021 118.458 118.700 -0.438 0.000 2.493 96 N HA 0.606 5.347 4.740 0.002 0.000 0.275 96 N C -0.294 175.037 175.510 -0.297 0.000 1.186 96 N CA 0.156 52.933 53.050 -0.455 0.000 0.978 96 N CB 1.563 39.602 38.487 -0.747 0.000 1.184 96 N HN 0.848 nan 8.380 nan 0.000 0.487 97 A N 0.669 123.415 122.820 -0.123 0.000 2.337 97 A HA 0.604 4.925 4.320 0.002 0.000 0.329 97 A C -1.031 176.663 177.584 0.184 0.000 1.146 97 A CA -0.481 51.570 52.037 0.024 0.000 0.800 97 A CB 0.645 19.625 19.000 -0.034 0.000 1.220 97 A HN 0.480 nan 8.150 nan 0.000 0.472 98 L N 2.479 123.841 121.223 0.231 0.000 2.417 98 L HA 0.536 4.877 4.340 0.002 0.000 0.259 98 L C -0.146 176.784 176.870 0.101 0.000 1.023 98 L CA 0.079 55.033 54.840 0.190 0.000 0.901 98 L CB 0.970 43.096 42.059 0.111 0.000 1.227 98 L HN 0.591 nan 8.230 nan 0.000 0.454 99 S N 2.898 118.625 115.700 0.045 0.000 2.489 99 S HA 0.510 4.981 4.470 0.002 0.000 0.291 99 S C 0.037 174.609 174.600 -0.048 0.000 1.151 99 S CA -0.584 57.565 58.200 -0.086 0.000 1.082 99 S CB 0.795 63.908 63.200 -0.145 0.000 1.019 99 S HN 0.602 nan 8.310 nan 0.000 0.492 100 E N 2.211 122.342 120.200 -0.116 0.000 2.438 100 E HA 0.056 4.407 4.350 0.002 0.000 0.261 100 E C 0.031 176.719 176.600 0.146 0.000 1.103 100 E CA 0.112 56.567 56.400 0.092 0.000 0.959 100 E CB 0.373 30.191 29.700 0.197 0.000 0.958 100 E HN 0.667 nan 8.360 nan 0.000 0.447 101 K N 1.414 121.931 120.400 0.194 0.000 2.168 101 K HA 0.307 4.628 4.320 0.002 0.000 0.258 101 K C -2.342 174.434 176.600 0.292 0.000 1.010 101 K CA -1.385 55.021 56.287 0.198 0.000 0.929 101 K CB -0.351 32.209 32.500 0.101 0.000 0.998 101 K HN 0.119 nan 8.250 nan 0.000 0.479 102 P HA -0.044 nan 4.420 nan 0.000 0.275 102 P C 0.379 177.824 177.300 0.241 0.000 1.227 102 P CA -0.517 62.668 63.100 0.141 0.000 0.781 102 P CB 0.845 32.574 31.700 0.047 0.000 0.906 103 L N 4.248 125.572 121.223 0.168 0.000 2.021 103 L HA -0.179 4.162 4.340 0.002 0.000 0.215 103 L C 0.937 177.941 176.870 0.223 0.000 1.074 103 L CA 2.225 57.171 54.840 0.176 0.000 0.760 103 L CB -0.603 41.517 42.059 0.101 0.000 0.889 103 L HN 0.456 nan 8.230 nan 0.000 0.433 104 V N -6.456 113.542 119.914 0.140 0.000 3.181 104 V HA 0.278 4.399 4.120 0.002 0.000 0.307 104 V C 0.644 176.718 176.094 -0.033 0.000 1.310 104 V CA -0.751 61.616 62.300 0.112 0.000 1.067 104 V CB 1.533 33.430 31.823 0.125 0.000 1.081 104 V HN 0.017 nan 8.190 nan 0.000 0.453 105 L N -1.374 119.776 121.223 -0.122 0.000 2.354 105 L HA 0.367 4.708 4.340 0.002 0.000 0.212 105 L C 0.068 176.514 176.870 -0.707 0.000 1.091 105 L CA 0.914 55.488 54.840 -0.444 0.000 0.828 105 L CB 0.239 41.950 42.059 -0.580 0.000 0.973 105 L HN 0.616 nan 8.230 nan 0.000 0.461 106 W N -0.950 120.309 121.300 -0.068 0.000 2.702 106 W HA 0.345 5.006 4.660 0.002 0.000 0.331 106 W C -1.734 174.732 176.519 -0.089 0.000 1.049 106 W CA -1.606 55.688 57.345 -0.085 0.000 1.230 106 W CB 0.640 30.031 29.460 -0.115 0.000 1.408 106 W HN -0.338 nan 8.180 nan 0.000 0.492 107 P HA -0.299 nan 4.420 nan 0.000 0.216 107 P C 1.361 178.700 177.300 0.064 0.000 1.154 107 P CA 1.832 64.989 63.100 0.094 0.000 0.865 107 P CB 0.274 32.028 31.700 0.091 0.000 0.789 108 E N -0.213 120.028 120.200 0.068 0.000 2.160 108 E HA -0.233 4.118 4.350 0.002 0.000 0.195 108 E C 1.692 178.254 176.600 -0.063 0.000 0.991 108 E CA 1.097 57.492 56.400 -0.008 0.000 0.810 108 E CB -0.099 29.569 29.700 -0.053 0.000 0.742 108 E HN 0.368 nan 8.360 nan 0.000 0.466 109 E N 0.099 120.231 120.200 -0.113 0.000 2.107 109 E HA -0.131 4.220 4.350 0.002 0.000 0.191 109 E C 2.141 178.718 176.600 -0.039 0.000 0.982 109 E CA 0.467 56.681 56.400 -0.310 0.000 0.809 109 E CB 0.077 29.413 29.700 -0.607 0.000 0.756 109 E HN 0.255 nan 8.360 nan 0.000 0.459 110 I N 1.432 122.008 120.570 0.010 0.000 2.163 110 I HA -0.286 3.885 4.170 0.002 0.000 0.243 110 I C 2.470 178.613 176.117 0.042 0.000 1.085 110 I CA 1.346 62.673 61.300 0.044 0.000 1.347 110 I CB -1.231 36.790 38.000 0.034 0.000 1.044 110 I HN 0.068 nan 8.210 nan 0.000 0.408 111 A N 0.460 123.297 122.820 0.028 0.000 1.877 111 A HA -0.237 4.084 4.320 0.002 0.000 0.216 111 A C 2.401 180.007 177.584 0.038 0.000 1.186 111 A CA 1.661 53.713 52.037 0.025 0.000 0.620 111 A CB -0.537 18.472 19.000 0.014 0.000 0.822 111 A HN 0.227 nan 8.150 nan 0.000 0.443 112 R N 0.151 120.683 120.500 0.054 0.000 2.091 112 R HA -0.029 4.312 4.340 0.002 0.000 0.238 112 R C 1.851 178.218 176.300 0.112 0.000 1.136 112 R CA 1.599 57.755 56.100 0.095 0.000 0.959 112 R CB -1.068 29.322 30.300 0.150 0.000 0.856 112 R HN 0.566 nan 8.270 nan 0.000 0.437 113 L N -0.048 121.258 121.223 0.138 0.000 2.217 113 L HA -0.075 4.267 4.340 0.002 0.000 0.211 113 L C 2.311 179.196 176.870 0.025 0.000 1.107 113 L CA 1.079 55.975 54.840 0.094 0.000 0.783 113 L CB -0.291 41.840 42.059 0.119 0.000 0.919 113 L HN 0.160 nan 8.230 nan 0.000 0.442 114 K N 0.322 120.736 120.400 0.023 0.000 2.009 114 K HA -0.219 4.102 4.320 0.002 0.000 0.210 114 K C 1.976 178.574 176.600 -0.004 0.000 1.049 114 K CA 1.699 57.986 56.287 0.001 0.000 0.929 114 K CB -0.082 32.422 32.500 0.007 0.000 0.714 114 K HN 0.319 nan 8.250 nan 0.000 0.440 115 E N 0.574 120.778 120.200 0.006 0.000 2.070 115 E HA -0.221 4.130 4.350 0.002 0.000 0.197 115 E C 2.027 178.621 176.600 -0.010 0.000 1.004 115 E CA 1.278 57.678 56.400 0.000 0.000 0.805 115 E CB -0.126 29.580 29.700 0.009 0.000 0.744 115 E HN 0.265 nan 8.360 nan 0.000 0.451 116 L N 0.661 121.878 121.223 -0.009 0.000 2.179 116 L HA -0.109 4.232 4.340 0.002 0.000 0.208 116 L C 2.304 179.145 176.870 -0.048 0.000 1.096 116 L CA 0.704 55.527 54.840 -0.028 0.000 0.779 116 L CB -0.300 41.740 42.059 -0.031 0.000 0.922 116 L HN 0.106 nan 8.230 nan 0.000 0.443 117 E N 0.570 120.738 120.200 -0.053 0.000 2.097 117 E HA -0.270 4.081 4.350 0.002 0.000 0.196 117 E C 2.279 178.844 176.600 -0.058 0.000 1.000 117 E CA 1.347 57.704 56.400 -0.072 0.000 0.804 117 E CB -0.133 29.519 29.700 -0.079 0.000 0.740 117 E HN 0.521 nan 8.360 nan 0.000 0.454 118 A N 2.084 124.879 122.820 -0.042 0.000 1.834 118 A HA -0.235 4.087 4.320 0.002 0.000 0.216 118 A C 2.119 179.681 177.584 -0.037 0.000 1.203 118 A CA 1.963 53.979 52.037 -0.034 0.000 0.621 118 A CB -0.724 18.262 19.000 -0.024 0.000 0.841 118 A HN 0.273 nan 8.150 nan 0.000 0.446 119 R N -1.282 119.197 120.500 -0.035 0.000 2.357 119 R HA -0.011 4.330 4.340 0.002 0.000 0.202 119 R C 1.023 177.296 176.300 -0.045 0.000 1.047 119 R CA 1.730 57.809 56.100 -0.036 0.000 1.034 119 R CB -0.404 29.878 30.300 -0.031 0.000 0.875 119 R HN 0.375 nan 8.270 nan 0.000 0.473 120 T N -1.195 113.326 114.554 -0.055 0.000 2.958 120 T HA 0.208 4.559 4.350 0.002 0.000 0.256 120 T C 0.810 175.466 174.700 -0.072 0.000 0.983 120 T CA 0.563 62.623 62.100 -0.067 0.000 0.924 120 T CB 0.459 69.280 68.868 -0.078 0.000 1.136 120 T HN 0.541 nan 8.240 nan 0.000 0.506 121 G N 2.120 110.880 108.800 -0.066 0.000 2.203 121 G HA2 -0.245 3.716 3.960 0.002 0.000 0.263 121 G HA3 -0.245 3.716 3.960 0.002 0.000 0.263 121 G C 0.112 174.962 174.900 -0.085 0.000 1.012 121 G CA 0.625 45.685 45.100 -0.067 0.000 0.749 121 G HN 0.481 nan 8.290 nan 0.000 0.512 122 R N -1.049 119.389 120.500 -0.104 0.000 2.919 122 R HA 0.856 5.197 4.340 0.002 0.000 0.260 122 R C 0.095 176.299 176.300 -0.161 0.000 1.067 122 R CA -0.820 55.197 56.100 -0.138 0.000 1.003 122 R CB 0.817 31.024 30.300 -0.156 0.000 1.192 122 R HN 0.135 nan 8.270 nan 0.000 0.488 123 R N 0.198 120.567 120.500 -0.219 0.000 2.803 123 R HA 0.566 4.908 4.340 0.002 0.000 0.276 123 R C -1.133 174.878 176.300 -0.481 0.000 0.978 123 R CA -0.988 54.901 56.100 -0.351 0.000 0.939 123 R CB 1.938 32.006 30.300 -0.386 0.000 1.179 123 R HN 0.333 nan 8.270 nan 0.000 0.472 124 V N 3.481 123.061 119.914 -0.556 0.000 2.384 124 V HA 0.445 4.566 4.120 0.002 0.000 0.287 124 V C -0.951 174.805 176.094 -0.564 0.000 1.020 124 V CA -0.661 61.398 62.300 -0.402 0.000 0.850 124 V CB 0.969 32.678 31.823 -0.189 0.000 0.987 124 V HN 0.535 nan 8.190 nan 0.000 0.436 125 Y N 1.844 122.160 120.300 0.027 0.000 2.621 125 Y HA 0.789 5.340 4.550 0.002 0.000 0.334 125 Y C 0.509 176.433 175.900 0.041 0.000 1.074 125 Y CA -0.859 57.260 58.100 0.033 0.000 1.149 125 Y CB 2.293 40.762 38.460 0.016 0.000 1.302 125 Y HN 0.555 nan 8.280 nan 0.000 0.501 126 T N 0.040 114.749 114.554 0.259 0.000 2.900 126 T HA 0.562 4.913 4.350 0.002 0.000 0.303 126 T C -1.868 172.933 174.700 0.169 0.000 1.142 126 T CA -0.634 61.563 62.100 0.162 0.000 1.007 126 T CB 0.919 69.859 68.868 0.120 0.000 1.156 126 T HN 0.344 nan 8.240 nan 0.000 0.490 127 V N 5.298 125.258 119.914 0.077 0.000 2.353 127 V HA 0.431 4.552 4.120 0.002 0.000 0.264 127 V C -0.144 175.902 176.094 -0.081 0.000 1.049 127 V CA -0.254 62.036 62.300 -0.016 0.000 0.896 127 V CB 0.302 32.066 31.823 -0.098 0.000 1.025 127 V HN 0.660 nan 8.190 nan 0.000 0.475 128 L N 6.141 127.276 121.223 -0.147 0.000 2.457 128 L HA 0.318 4.659 4.340 0.002 0.000 0.252 128 L C 1.429 178.064 176.870 -0.392 0.000 1.132 128 L CA -0.229 54.397 54.840 -0.357 0.000 0.938 128 L CB 1.387 43.021 42.059 -0.710 0.000 1.246 128 L HN 0.709 nan 8.230 nan 0.000 0.476 129 Q N 2.051 121.686 119.800 -0.275 0.000 2.378 129 Q HA -0.058 4.283 4.340 0.002 0.000 0.205 129 Q C 1.447 177.325 176.000 -0.203 0.000 0.954 129 Q CA 1.129 56.801 55.803 -0.218 0.000 0.901 129 Q CB 0.164 28.790 28.738 -0.186 0.000 0.981 129 Q HN 0.661 nan 8.270 nan 0.000 0.483 130 L N 0.566 121.644 121.223 -0.241 0.000 2.191 130 L HA -0.078 4.263 4.340 0.002 0.000 0.212 130 L C 2.639 179.291 176.870 -0.364 0.000 1.103 130 L CA 1.044 55.755 54.840 -0.214 0.000 0.769 130 L CB -0.305 41.605 42.059 -0.249 0.000 0.908 130 L HN 0.195 nan 8.230 nan 0.000 0.438 131 R N -0.257 119.844 120.500 -0.665 0.000 2.237 131 R HA -0.090 4.251 4.340 0.002 0.000 0.219 131 R C 1.766 177.759 176.300 -0.513 0.000 1.080 131 R CA 1.379 56.804 56.100 -1.125 0.000 0.995 131 R CB -0.070 29.289 30.300 -1.568 0.000 0.875 131 R HN 0.416 nan 8.270 nan 0.000 0.462 132 V N -2.624 117.150 119.914 -0.234 0.000 3.578 132 V HA 0.150 4.272 4.120 0.002 0.000 0.290 132 V C 0.557 176.593 176.094 -0.098 0.000 1.376 132 V CA -0.327 61.923 62.300 -0.084 0.000 1.083 132 V CB -0.228 31.576 31.823 -0.031 0.000 0.911 132 V HN 0.097 nan 8.190 nan 0.000 0.433 133 H N 2.995 121.937 119.070 -0.214 0.000 3.026 133 H HA 0.255 4.812 4.556 0.002 0.000 0.289 133 H C -1.914 173.276 175.328 -0.230 0.000 1.022 133 H CA -1.575 54.298 56.048 -0.292 0.000 1.477 133 H CB 1.856 31.513 29.762 -0.174 0.000 1.510 133 H HN 0.195 nan 8.280 nan 0.000 0.535 134 P HA -0.105 nan 4.420 nan 0.000 0.218 134 P C 1.570 178.956 177.300 0.143 0.000 1.149 134 P CA 1.161 64.269 63.100 0.013 0.000 0.817 134 P CB 0.390 32.050 31.700 -0.067 0.000 0.785 135 S N -0.766 115.104 115.700 0.284 0.000 2.382 135 S HA -0.065 4.406 4.470 0.002 0.000 0.228 135 S C 1.737 176.344 174.600 0.012 0.000 1.027 135 S CA 1.039 59.331 58.200 0.152 0.000 0.991 135 S CB -0.921 62.398 63.200 0.197 0.000 0.823 135 S HN 0.139 nan 8.310 nan 0.000 0.469 136 L N 0.535 121.723 121.223 -0.058 0.000 2.270 136 L HA 0.077 4.418 4.340 0.002 0.000 0.210 136 L C 2.037 178.954 176.870 0.078 0.000 1.104 136 L CA 0.536 55.328 54.840 -0.080 0.000 0.804 136 L CB -0.426 41.538 42.059 -0.157 0.000 0.937 136 L HN 0.261 nan 8.230 nan 0.000 0.450 137 L N -0.133 121.185 121.223 0.157 0.000 2.093 137 L HA -0.168 4.173 4.340 0.002 0.000 0.208 137 L C 2.852 179.736 176.870 0.023 0.000 1.085 137 L CA 1.154 56.095 54.840 0.167 0.000 0.755 137 L CB -0.563 41.595 42.059 0.165 0.000 0.904 137 L HN 0.230 nan 8.230 nan 0.000 0.435 138 A N -0.099 122.736 122.820 0.025 0.000 1.855 138 A HA -0.222 4.099 4.320 0.002 0.000 0.215 138 A C 2.189 179.749 177.584 -0.041 0.000 1.191 138 A CA 1.551 53.591 52.037 0.005 0.000 0.613 138 A CB -0.829 18.194 19.000 0.038 0.000 0.829 138 A HN 0.295 nan 8.150 nan 0.000 0.442 139 L N 0.145 121.333 121.223 -0.057 0.000 2.051 139 L HA -0.250 4.091 4.340 0.002 0.000 0.214 139 L C 2.334 179.094 176.870 -0.184 0.000 1.076 139 L CA 2.766 57.544 54.840 -0.102 0.000 0.758 139 L CB -0.418 41.570 42.059 -0.118 0.000 0.890 139 L HN 0.472 nan 8.230 nan 0.000 0.433 140 K N -0.673 119.560 120.400 -0.279 0.000 2.155 140 K HA -0.213 4.108 4.320 0.002 0.000 0.203 140 K C 2.076 178.510 176.600 -0.276 0.000 1.052 140 K CA 1.392 57.423 56.287 -0.425 0.000 0.948 140 K CB -0.176 31.855 32.500 -0.781 0.000 0.728 140 K HN 0.664 nan 8.250 nan 0.000 0.448 141 E N 1.221 121.319 120.200 -0.170 0.000 2.051 141 E HA -0.232 4.119 4.350 0.002 0.000 0.192 141 E C 1.796 178.347 176.600 -0.083 0.000 0.991 141 E CA 0.894 57.230 56.400 -0.105 0.000 0.799 141 E CB -0.114 29.552 29.700 -0.056 0.000 0.748 141 E HN 0.250 nan 8.360 nan 0.000 0.449 142 R N -0.008 120.450 120.500 -0.069 0.000 2.103 142 R HA -0.172 4.169 4.340 0.002 0.000 0.234 142 R C 2.560 178.829 176.300 -0.052 0.000 1.132 142 R CA 1.653 57.725 56.100 -0.046 0.000 0.925 142 R CB -0.748 29.534 30.300 -0.030 0.000 0.842 142 R HN 0.217 nan 8.270 nan 0.000 0.430 143 L N 0.508 121.686 121.223 -0.075 0.000 2.211 143 L HA -0.164 4.177 4.340 0.002 0.000 0.216 143 L C 2.385 179.217 176.870 -0.063 0.000 1.092 143 L CA 2.010 56.815 54.840 -0.059 0.000 0.767 143 L CB -1.479 40.514 42.059 -0.110 0.000 0.894 143 L HN 0.422 nan 8.230 nan 0.000 0.437 144 G N -2.009 106.737 108.800 -0.089 0.000 2.422 144 G HA2 -0.250 3.712 3.960 0.002 0.000 0.218 144 G HA3 -0.250 3.712 3.960 0.002 0.000 0.218 144 G C 1.513 176.388 174.900 -0.041 0.000 1.140 144 G CA 0.198 45.253 45.100 -0.074 0.000 0.775 144 G HN 0.339 nan 8.290 nan 0.000 0.545 145 Q N 0.325 120.105 119.800 -0.032 0.000 2.482 145 Q HA 0.173 4.514 4.340 0.002 0.000 0.209 145 Q C 0.486 176.481 176.000 -0.009 0.000 0.961 145 Q CA 0.349 56.142 55.803 -0.017 0.000 0.945 145 Q CB 0.249 28.979 28.738 -0.014 0.000 1.012 145 Q HN 0.589 nan 8.270 nan 0.000 0.515 146 E N -0.368 119.828 120.200 -0.006 0.000 2.221 146 E HA 0.406 4.758 4.350 0.002 0.000 0.268 146 E C -0.756 175.849 176.600 0.008 0.000 0.933 146 E CA -0.691 55.712 56.400 0.004 0.000 0.809 146 E CB 1.700 31.408 29.700 0.012 0.000 1.190 146 E HN -0.110 nan 8.360 nan 0.000 0.406 147 K N 0.551 120.957 120.400 0.009 0.000 2.156 147 K HA 0.647 4.969 4.320 0.002 0.000 0.254 147 K C -0.279 176.328 176.600 0.012 0.000 0.950 147 K CA -0.454 55.839 56.287 0.010 0.000 0.849 147 K CB 1.854 34.358 32.500 0.006 0.000 1.100 147 K HN 0.739 nan 8.250 nan 0.000 0.434 148 G N 0.568 109.376 108.800 0.012 0.000 2.788 148 G HA2 0.052 4.013 3.960 0.002 0.000 0.686 148 G HA3 0.052 4.013 3.960 0.002 0.000 0.686 148 G C -0.496 174.409 174.900 0.008 0.000 1.147 148 G CA -0.658 44.447 45.100 0.008 0.000 0.755 148 G HN 0.742 nan 8.290 nan 0.000 0.634 149 A N 2.192 125.008 122.820 -0.006 0.000 2.507 149 A HA 0.563 4.884 4.320 0.002 0.000 0.235 149 A C 0.752 178.295 177.584 -0.068 0.000 1.070 149 A CA 0.518 52.532 52.037 -0.039 0.000 0.768 149 A CB 0.312 19.285 19.000 -0.045 0.000 1.011 149 A HN 0.746 nan 8.150 nan 0.000 0.502 150 K N 1.341 121.644 120.400 -0.161 0.000 2.118 150 K HA 0.340 4.662 4.320 0.002 0.000 0.254 150 K C -1.043 175.439 176.600 -0.196 0.000 0.961 150 K CA -0.564 55.626 56.287 -0.161 0.000 0.876 150 K CB 1.277 33.664 32.500 -0.188 0.000 1.077 150 K HN 0.674 nan 8.250 nan 0.000 0.440 151 D N 1.695 122.031 120.400 -0.107 0.000 2.274 151 D HA 0.262 4.903 4.640 0.002 0.000 0.239 151 D C -0.565 175.687 176.300 -0.080 0.000 1.104 151 D CA -0.303 53.651 54.000 -0.077 0.000 0.840 151 D CB 1.726 42.513 40.800 -0.021 0.000 1.100 151 D HN -0.015 nan 8.370 nan 0.000 0.477 152 V N 2.556 122.416 119.914 -0.091 0.000 2.604 152 V HA 0.334 4.455 4.120 0.002 0.000 0.305 152 V C 0.078 176.166 176.094 -0.011 0.000 1.043 152 V CA -0.840 61.424 62.300 -0.060 0.000 0.888 152 V CB 2.354 34.112 31.823 -0.109 0.000 0.995 152 V HN 0.240 nan 8.190 nan 0.000 0.429 153 V N 5.675 125.581 119.914 -0.012 0.000 2.384 153 V HA 0.528 4.649 4.120 0.002 0.000 0.287 153 V C -0.454 175.643 176.094 0.004 0.000 1.020 153 V CA -0.489 61.797 62.300 -0.024 0.000 0.850 153 V CB 1.576 33.326 31.823 -0.122 0.000 0.987 153 V HN 0.696 nan 8.190 nan 0.000 0.436 154 L N 4.943 126.212 121.223 0.078 0.000 2.333 154 L HA 0.812 5.153 4.340 0.002 0.000 0.280 154 L C -0.218 176.667 176.870 0.024 0.000 1.004 154 L CA 0.436 55.264 54.840 -0.020 0.000 0.820 154 L CB 2.102 44.125 42.059 -0.061 0.000 1.247 154 L HN 0.714 nan 8.230 nan 0.000 0.416 155 T N 4.005 118.479 114.554 -0.134 0.000 2.879 155 T HA 0.428 4.779 4.350 0.002 0.000 0.290 155 T C -1.828 172.790 174.700 -0.137 0.000 0.993 155 T CA -0.267 61.758 62.100 -0.124 0.000 0.975 155 T CB 1.031 69.769 68.868 -0.217 0.000 0.981 155 T HN 0.389 nan 8.240 nan 0.000 0.439 156 Y N 3.120 123.315 120.300 -0.175 0.000 2.331 156 Y HA 0.612 5.163 4.550 0.002 0.000 0.326 156 Y C -1.704 174.253 175.900 0.095 0.000 1.020 156 Y CA -1.312 56.722 58.100 -0.110 0.000 1.136 156 Y CB 1.084 39.436 38.460 -0.180 0.000 1.157 156 Y HN 0.439 nan 8.280 nan 0.000 0.444 157 V N 5.381 125.187 119.914 -0.180 0.000 2.483 157 V HA 0.518 4.639 4.120 0.002 0.000 0.297 157 V C -0.507 175.409 176.094 -0.296 0.000 1.027 157 V CA -0.594 61.633 62.300 -0.121 0.000 0.855 157 V CB 1.805 33.793 31.823 0.276 0.000 0.995 157 V HN 0.770 nan 8.190 nan 0.000 0.424 158 T N 3.948 118.264 114.554 -0.396 0.000 3.038 158 T HA 0.494 4.845 4.350 0.002 0.000 0.344 158 T C 0.360 174.947 174.700 -0.188 0.000 1.054 158 T CA -0.006 61.928 62.100 -0.278 0.000 1.092 158 T CB 0.194 68.836 68.868 -0.377 0.000 1.031 158 T HN 0.993 nan 8.240 nan 0.000 0.482 159 G N 4.185 112.932 108.800 -0.088 0.000 2.353 159 G HA2 0.403 4.364 3.960 0.002 0.000 0.239 159 G HA3 0.403 4.364 3.960 0.002 0.000 0.239 159 G C -0.222 174.592 174.900 -0.144 0.000 1.295 159 G CA -0.276 44.768 45.100 -0.093 0.000 0.884 159 G HN 0.569 nan 8.290 nan 0.000 0.537 160 R N 1.176 121.523 120.500 -0.255 0.000 2.599 160 R HA 0.491 4.832 4.340 0.002 0.000 0.295 160 R C 0.766 176.916 176.300 -0.250 0.000 0.963 160 R CA -0.490 55.404 56.100 -0.343 0.000 0.883 160 R CB 1.575 31.369 30.300 -0.842 0.000 1.171 160 R HN 0.641 nan 8.270 nan 0.000 0.450 161 G N 1.044 109.782 108.800 -0.102 0.000 2.525 161 G HA2 0.047 4.008 3.960 0.002 0.000 0.276 161 G HA3 0.047 4.008 3.960 0.002 0.000 0.276 161 G C 0.366 175.138 174.900 -0.213 0.000 1.388 161 G CA -0.327 44.756 45.100 -0.028 0.000 1.050 161 G HN 0.453 nan 8.290 nan 0.000 0.520 162 K N -0.179 120.203 120.400 -0.030 0.000 2.365 162 K HA -0.016 4.305 4.320 0.002 0.000 0.199 162 K C 2.018 178.596 176.600 -0.036 0.000 1.045 162 K CA 1.124 57.383 56.287 -0.046 0.000 0.962 162 K CB 0.004 32.519 32.500 0.025 0.000 0.759 162 K HN 0.754 nan 8.250 nan 0.000 0.469 163 W N -0.013 121.312 121.300 0.041 0.000 2.374 163 W HA -0.189 4.472 4.660 0.002 0.000 0.288 163 W C 1.405 177.944 176.519 0.033 0.000 1.218 163 W CA 0.319 57.681 57.345 0.029 0.000 1.245 163 W CB -1.181 28.292 29.460 0.022 0.000 1.126 163 W HN 0.060 nan 8.180 nan 0.000 0.545 164 Y N 2.714 122.295 120.300 -1.198 0.000 2.207 164 Y HA -0.086 4.465 4.550 0.002 0.000 0.287 164 Y C 2.757 178.358 175.900 -0.499 0.000 1.156 164 Y CA 2.807 60.200 58.100 -1.179 0.000 1.182 164 Y CB -0.713 36.965 38.460 -1.303 0.000 0.979 164 Y HN -0.066 nan 8.280 nan 0.000 0.521 165 G N -0.534 108.159 108.800 -0.179 0.000 2.679 165 G HA2 -0.119 3.842 3.960 0.002 0.000 0.212 165 G HA3 -0.119 3.842 3.960 0.002 0.000 0.212 165 G C 1.477 176.321 174.900 -0.092 0.000 1.137 165 G CA 0.250 45.285 45.100 -0.109 0.000 0.787 165 G HN 0.201 nan 8.290 nan 0.000 0.534 166 K N 0.683 121.042 120.400 -0.068 0.000 2.353 166 K HA 0.117 4.438 4.320 0.002 0.000 0.195 166 K C 1.223 177.814 176.600 -0.014 0.000 1.031 166 K CA 0.122 56.405 56.287 -0.007 0.000 1.079 166 K CB 0.670 33.204 32.500 0.056 0.000 0.857 166 K HN 0.413 nan 8.250 nan 0.000 0.535 167 S N 0.005 115.633 115.700 -0.119 0.000 2.713 167 S HA 0.172 4.643 4.470 0.002 0.000 0.283 167 S C 1.374 175.854 174.600 -0.200 0.000 1.161 167 S CA -0.970 57.153 58.200 -0.128 0.000 0.999 167 S CB 0.590 63.652 63.200 -0.231 0.000 1.039 167 S HN 0.421 nan 8.310 nan 0.000 0.548 168 W N 0.911 122.176 121.300 -0.057 0.000 2.341 168 W HA -0.123 4.537 4.660 0.002 0.000 0.283 168 W C 0.816 177.256 176.519 -0.132 0.000 1.215 168 W CA 1.036 58.339 57.345 -0.069 0.000 1.211 168 W CB -0.984 28.474 29.460 -0.005 0.000 1.131 168 W HN 0.690 nan 8.180 nan 0.000 0.552 169 K N 1.170 120.876 120.400 -1.157 0.000 2.360 169 K HA -0.125 4.197 4.320 0.002 0.000 0.201 169 K C 1.872 178.080 176.600 -0.653 0.000 1.046 169 K CA 1.891 57.423 56.287 -1.259 0.000 0.940 169 K CB -0.202 31.310 32.500 -1.647 0.000 0.748 169 K HN 0.275 nan 8.250 nan 0.000 0.465 170 V N -2.105 117.520 119.914 -0.482 0.000 3.483 170 V HA 0.114 4.235 4.120 0.002 0.000 0.301 170 V C -0.057 175.980 176.094 -0.096 0.000 1.389 170 V CA -0.453 61.718 62.300 -0.215 0.000 1.101 170 V CB -0.012 31.710 31.823 -0.168 0.000 0.971 170 V HN -0.007 nan 8.190 nan 0.000 0.434 171 D N 1.706 122.067 120.400 -0.064 0.000 2.411 171 D HA 0.103 4.744 4.640 0.002 0.000 0.225 171 D C 1.308 177.618 176.300 0.017 0.000 1.156 171 D CA 0.194 54.191 54.000 -0.005 0.000 0.874 171 D CB 1.532 42.346 40.800 0.023 0.000 1.034 171 D HN 0.549 nan 8.370 nan 0.000 0.502 172 E N 3.464 123.674 120.200 0.016 0.000 2.114 172 E HA -0.301 4.050 4.350 0.002 0.000 0.199 172 E C 1.461 178.088 176.600 0.045 0.000 1.008 172 E CA 1.780 58.199 56.400 0.032 0.000 0.810 172 E CB 0.014 29.737 29.700 0.039 0.000 0.739 172 E HN 0.498 nan 8.360 nan 0.000 0.456 173 A N 0.002 122.841 122.820 0.031 0.000 2.121 173 A HA -0.099 4.222 4.320 0.002 0.000 0.218 173 A C 1.820 179.371 177.584 -0.054 0.000 1.154 173 A CA 1.301 53.356 52.037 0.029 0.000 0.679 173 A CB -0.118 18.893 19.000 0.018 0.000 0.795 173 A HN 0.219 nan 8.150 nan 0.000 0.458 174 K N -0.748 119.600 120.400 -0.087 0.000 2.313 174 K HA 0.026 4.347 4.320 0.002 0.000 0.197 174 K C 1.897 178.608 176.600 0.186 0.000 1.061 174 K CA 0.998 57.175 56.287 -0.183 0.000 0.980 174 K CB 0.245 32.634 32.500 -0.186 0.000 0.888 174 K HN 0.524 nan 8.250 nan 0.000 0.502 175 S N -0.896 114.941 115.700 0.229 0.000 2.505 175 S HA 0.175 4.646 4.470 0.002 0.000 0.216 175 S C 1.459 176.132 174.600 0.123 0.000 1.018 175 S CA 0.438 58.832 58.200 0.324 0.000 0.911 175 S CB 0.755 64.067 63.200 0.186 0.000 0.818 175 S HN 0.350 nan 8.310 nan 0.000 0.497 176 G N 0.655 109.477 108.800 0.037 0.000 2.184 176 G HA2 0.237 4.198 3.960 0.002 0.000 0.264 176 G HA3 0.237 4.198 3.960 0.002 0.000 0.264 176 G C 0.972 175.852 174.900 -0.033 0.000 0.975 176 G CA 0.104 45.167 45.100 -0.062 0.000 0.642 176 G HN 1.989 nan 8.290 nan 0.000 0.536 177 G N -2.157 106.652 108.800 0.015 0.000 2.629 177 G HA2 0.196 4.158 3.960 0.002 0.000 0.686 177 G HA3 0.196 4.158 3.960 0.002 0.000 0.686 177 G C 0.405 175.334 174.900 0.050 0.000 1.232 177 G CA -0.040 45.074 45.100 0.024 0.000 0.803 177 G HN 1.457 nan 8.290 nan 0.000 0.638 178 L N 1.451 122.712 121.223 0.063 0.000 1.997 178 L HA 0.001 4.342 4.340 0.002 0.000 0.216 178 L C 3.284 180.226 176.870 0.121 0.000 1.074 178 L CA 3.863 58.757 54.840 0.090 0.000 0.763 178 L CB -1.104 40.992 42.059 0.062 0.000 0.890 178 L HN 1.704 nan 8.230 nan 0.000 0.434 179 A N -2.236 120.657 122.820 0.122 0.000 1.908 179 A HA -0.235 4.086 4.320 0.002 0.000 0.218 179 A C 2.254 179.946 177.584 0.180 0.000 1.181 179 A CA 2.439 54.583 52.037 0.178 0.000 0.627 179 A CB -1.158 17.904 19.000 0.103 0.000 0.818 179 A HN 0.553 nan 8.150 nan 0.000 0.445 180 T N -0.205 114.397 114.554 0.079 0.000 2.668 180 T HA -0.139 4.213 4.350 0.002 0.000 0.262 180 T C 1.990 176.772 174.700 0.136 0.000 1.045 180 T CA 1.725 63.864 62.100 0.064 0.000 1.152 180 T CB -0.411 68.441 68.868 -0.026 0.000 0.864 180 T HN 0.663 nan 8.240 nan 0.000 0.419 181 N N 1.188 119.970 118.700 0.137 0.000 2.171 181 N HA -0.006 4.735 4.740 0.002 0.000 0.184 181 N C 1.686 177.328 175.510 0.220 0.000 1.021 181 N CA 0.912 54.064 53.050 0.170 0.000 0.854 181 N CB -0.204 38.357 38.487 0.123 0.000 0.994 181 N HN 0.595 nan 8.380 nan 0.000 0.426 182 I N -3.836 116.878 120.570 0.240 0.000 3.883 182 I HA 0.508 4.679 4.170 0.002 0.000 0.326 182 I C 1.452 177.841 176.117 0.455 0.000 1.283 182 I CA 0.157 61.666 61.300 0.347 0.000 1.161 182 I CB 0.408 38.583 38.000 0.292 0.000 1.012 182 I HN 0.018 nan 8.210 nan 0.000 0.421 183 G N 0.912 109.893 108.800 0.302 0.000 2.743 183 G HA2 -0.000 3.961 3.960 0.002 0.000 0.206 183 G HA3 -0.000 3.961 3.960 0.002 0.000 0.206 183 G C 1.314 176.236 174.900 0.036 0.000 1.115 183 G CA 0.281 45.464 45.100 0.137 0.000 0.782 183 G HN 0.304 nan 8.290 nan 0.000 0.524 184 I N 2.093 122.798 120.570 0.226 0.000 2.236 184 I HA -0.298 3.873 4.170 0.002 0.000 0.249 184 I C 2.574 178.712 176.117 0.035 0.000 1.102 184 I CA 2.268 63.681 61.300 0.188 0.000 1.365 184 I CB -0.304 37.780 38.000 0.139 0.000 1.051 184 I HN 0.575 nan 8.210 nan 0.000 0.420 185 H N -2.641 116.299 119.070 -0.217 0.000 2.462 185 H HA -0.034 4.523 4.556 0.002 0.000 0.292 185 H C 1.890 176.946 175.328 -0.454 0.000 1.049 185 H CA 1.360 57.184 56.048 -0.374 0.000 1.334 185 H CB -0.918 28.556 29.762 -0.481 0.000 1.404 185 H HN 0.392 nan 8.280 nan 0.000 0.544 186 F N 0.034 119.520 119.950 -0.773 0.000 2.234 186 F HA 0.034 4.562 4.527 0.001 0.000 0.296 186 F C 1.407 176.878 175.800 -0.548 0.000 1.089 186 F CA 0.173 57.754 58.000 -0.699 0.000 1.343 186 F CB -0.104 38.406 39.000 -0.817 0.000 1.040 186 F HN 0.080 nan 8.300 nan 0.000 0.498 187 F N 0.468 120.337 119.950 -0.134 0.000 2.186 187 F HA -0.157 4.371 4.527 0.001 0.000 0.299 187 F C 2.125 177.862 175.800 -0.105 0.000 1.090 187 F CA 1.314 59.219 58.000 -0.159 0.000 1.307 187 F CB -1.019 37.842 39.000 -0.231 0.000 1.019 187 F HN -0.022 nan 8.300 nan 0.000 0.489 188 D N 0.178 120.595 120.400 0.028 0.000 2.117 188 D HA -0.182 4.459 4.640 0.002 0.000 0.198 188 D C 2.192 178.473 176.300 -0.031 0.000 0.982 188 D CA 0.781 54.764 54.000 -0.028 0.000 0.828 188 D CB -0.095 40.641 40.800 -0.107 0.000 0.967 188 D HN 0.111 nan 8.370 nan 0.000 0.464 189 L N 0.282 121.459 121.223 -0.076 0.000 2.042 189 L HA -0.096 4.245 4.340 0.002 0.000 0.210 189 L C 1.963 178.872 176.870 0.065 0.000 1.076 189 L CA 1.552 56.394 54.840 0.002 0.000 0.749 189 L CB -0.548 41.480 42.059 -0.052 0.000 0.893 189 L HN 0.215 nan 8.230 nan 0.000 0.432 190 L N -0.658 120.604 121.223 0.065 0.000 2.017 190 L HA -0.165 4.177 4.340 0.002 0.000 0.208 190 L C 2.703 179.660 176.870 0.146 0.000 1.073 190 L CA 1.209 56.144 54.840 0.158 0.000 0.745 190 L CB -1.008 41.166 42.059 0.192 0.000 0.894 190 L HN 0.375 nan 8.230 nan 0.000 0.432 191 A N -0.671 122.221 122.820 0.119 0.000 1.933 191 A HA -0.271 4.050 4.320 0.002 0.000 0.218 191 A C 2.009 179.655 177.584 0.103 0.000 1.175 191 A CA 1.639 53.739 52.037 0.104 0.000 0.628 191 A CB -0.967 18.082 19.000 0.081 0.000 0.814 191 A HN 0.643 nan 8.150 nan 0.000 0.444 192 W N 0.503 121.730 121.300 -0.122 0.000 2.379 192 W HA -0.062 4.601 4.660 0.004 0.000 0.307 192 W C 1.703 178.089 176.519 -0.220 0.000 1.200 192 W CA 1.697 58.947 57.345 -0.158 0.000 1.297 192 W CB -0.455 28.886 29.460 -0.199 0.000 1.140 192 W HN 0.224 nan 8.180 nan 0.000 0.507 193 L N -0.964 120.029 121.223 -0.385 0.000 2.179 193 L HA -0.064 4.277 4.340 0.002 0.000 0.208 193 L C 1.472 177.867 176.870 -0.791 0.000 1.096 193 L CA 0.858 55.165 54.840 -0.888 0.000 0.779 193 L CB -0.505 40.772 42.059 -1.303 0.000 0.922 193 L HN -0.112 nan 8.230 nan 0.000 0.443 194 F N -1.024 118.877 119.950 -0.083 0.000 2.798 194 F HA 0.457 4.985 4.527 0.001 0.000 0.328 194 F C 1.218 176.996 175.800 -0.035 0.000 1.098 194 F CA 0.037 58.000 58.000 -0.062 0.000 1.172 194 F CB 0.149 39.121 39.000 -0.045 0.000 1.072 194 F HN 0.045 nan 8.300 nan 0.000 0.555 195 G N 1.263 110.128 108.800 0.108 0.000 2.568 195 G HA2 -0.248 3.713 3.960 0.002 0.000 0.222 195 G HA3 -0.248 3.713 3.960 0.002 0.000 0.222 195 G C -0.272 174.673 174.900 0.076 0.000 1.321 195 G CA -0.580 44.565 45.100 0.075 0.000 0.893 195 G HN 0.401 nan 8.290 nan 0.000 0.569 196 R N 0.532 121.065 120.500 0.056 0.000 2.594 196 R HA 0.574 4.915 4.340 0.002 0.000 0.272 196 R C 0.621 176.943 176.300 0.038 0.000 1.074 196 R CA 0.273 56.399 56.100 0.042 0.000 1.105 196 R CB 0.360 30.682 30.300 0.035 0.000 1.008 196 R HN 1.556 nan 8.270 nan 0.000 0.472 197 A N 5.437 128.271 122.820 0.023 0.000 2.302 197 A HA 0.241 4.562 4.320 0.002 0.000 0.295 197 A C 0.844 178.449 177.584 0.035 0.000 1.235 197 A CA -0.583 51.462 52.037 0.013 0.000 0.876 197 A CB 0.251 19.238 19.000 -0.022 0.000 1.133 197 A HN 0.901 nan 8.150 nan 0.000 0.533 198 L N 1.011 122.269 121.223 0.058 0.000 2.209 198 L HA 0.121 4.463 4.340 0.002 0.000 0.207 198 L C 0.826 177.794 176.870 0.164 0.000 1.094 198 L CA 0.681 55.574 54.840 0.089 0.000 0.790 198 L CB -0.231 41.878 42.059 0.083 0.000 0.932 198 L HN 0.863 nan 8.230 nan 0.000 0.447 199 H N -0.880 118.209 119.070 0.031 0.000 2.865 199 H HA 0.591 5.148 4.556 0.002 0.000 0.362 199 H C -1.548 173.814 175.328 0.058 0.000 1.114 199 H CA -0.771 55.316 56.048 0.064 0.000 1.208 199 H CB 1.800 31.632 29.762 0.116 0.000 1.727 199 H HN -0.295 nan 8.280 nan 0.000 0.534 200 V N 4.965 124.656 119.914 -0.371 0.000 2.531 200 V HA 0.397 4.518 4.120 0.002 0.000 0.301 200 V C -0.583 175.327 176.094 -0.307 0.000 1.034 200 V CA -0.723 61.423 62.300 -0.256 0.000 0.865 200 V CB 1.686 33.431 31.823 -0.130 0.000 0.995 200 V HN 0.820 nan 8.190 nan 0.000 0.424 201 E N 2.893 123.018 120.200 -0.124 0.000 2.288 201 E HA 0.734 5.085 4.350 0.002 0.000 0.268 201 E C -1.594 174.961 176.600 -0.075 0.000 0.885 201 E CA -0.842 55.529 56.400 -0.049 0.000 0.767 201 E CB 3.069 32.831 29.700 0.104 0.000 1.220 201 E HN 0.401 nan 8.360 nan 0.000 0.427 202 V N 2.264 122.157 119.914 -0.035 0.000 2.409 202 V HA 0.221 4.342 4.120 0.002 0.000 0.291 202 V C -0.183 175.898 176.094 -0.022 0.000 1.020 202 V CA -0.425 61.831 62.300 -0.074 0.000 0.848 202 V CB 1.133 32.985 31.823 0.049 0.000 0.990 202 V HN 0.797 nan 8.190 nan 0.000 0.430 203 H N 2.522 121.514 119.070 -0.129 0.000 2.885 203 H HA 0.674 5.231 4.556 0.002 0.000 0.260 203 H C 0.590 175.869 175.328 -0.081 0.000 0.985 203 H CA 0.468 56.458 56.048 -0.095 0.000 1.210 203 H CB 1.271 30.965 29.762 -0.114 0.000 1.466 203 H HN 0.687 nan 8.280 nan 0.000 0.493 204 A N 1.290 124.101 122.820 -0.014 0.000 2.517 204 A HA 0.615 4.936 4.320 0.002 0.000 0.297 204 A C -1.061 176.496 177.584 -0.045 0.000 1.050 204 A CA -0.716 51.308 52.037 -0.021 0.000 0.694 204 A CB 1.637 20.617 19.000 -0.033 0.000 1.277 204 A HN 0.273 nan 8.150 nan 0.000 0.400 205 R N 1.781 122.274 120.500 -0.011 0.000 2.985 205 R HA 0.451 4.793 4.340 0.002 0.000 0.259 205 R C -0.692 175.612 176.300 0.008 0.000 1.815 205 R CA 0.516 56.618 56.100 0.003 0.000 1.278 205 R CB 0.941 31.257 30.300 0.027 0.000 1.403 205 R HN 1.078 nan 8.270 nan 0.000 0.534 206 T N -0.992 113.560 114.554 -0.004 0.000 2.773 206 T HA 0.526 4.877 4.350 0.002 0.000 0.278 206 T C -2.139 172.565 174.700 0.006 0.000 1.011 206 T CA -1.568 60.537 62.100 0.009 0.000 1.014 206 T CB 1.866 70.745 68.868 0.018 0.000 1.293 206 T HN 0.085 nan 8.240 nan 0.000 0.554 207 P HA 0.079 nan 4.420 nan 0.000 0.223 207 P C 1.183 178.484 177.300 0.003 0.000 1.151 207 P CA 1.018 64.125 63.100 0.012 0.000 0.787 207 P CB -0.059 31.649 31.700 0.014 0.000 0.788 208 T N -5.703 108.852 114.554 0.001 0.000 3.040 208 T HA 0.291 4.642 4.350 0.002 0.000 0.266 208 T C 0.233 174.892 174.700 -0.068 0.000 1.005 208 T CA -0.158 61.934 62.100 -0.013 0.000 0.906 208 T CB -0.092 68.799 68.868 0.038 0.000 1.082 208 T HN -0.224 nan 8.240 nan 0.000 0.531 209 V N 1.669 121.514 119.914 -0.114 0.000 2.668 209 V HA 0.485 4.606 4.120 0.002 0.000 0.304 209 V C -1.293 174.653 176.094 -0.246 0.000 1.071 209 V CA -1.043 61.074 62.300 -0.305 0.000 0.894 209 V CB 1.954 33.600 31.823 -0.295 0.000 1.008 209 V HN 0.403 nan 8.190 nan 0.000 0.425 210 N N 2.186 120.715 118.700 -0.285 0.000 2.238 210 N HA 0.883 5.624 4.740 0.002 0.000 0.302 210 N C -0.865 174.480 175.510 -0.275 0.000 1.072 210 N CA -0.432 52.563 53.050 -0.092 0.000 0.792 210 N CB 2.588 41.209 38.487 0.222 0.000 1.425 210 N HN 0.874 nan 8.380 nan 0.000 0.478 211 A N 0.770 123.283 122.820 -0.511 0.000 2.594 211 A HA 0.923 5.245 4.320 0.002 0.000 0.295 211 A C -0.601 176.100 177.584 -1.472 0.000 1.071 211 A CA -0.368 51.079 52.037 -0.983 0.000 0.685 211 A CB 1.769 20.517 19.000 -0.420 0.000 1.285 211 A HN 0.799 nan 8.150 nan 0.000 0.405 212 G N -0.930 106.611 108.800 -2.099 0.000 2.450 212 G HA2 0.556 4.518 3.960 0.002 0.000 0.273 212 G HA3 0.556 4.518 3.960 0.002 0.000 0.273 212 G C -2.069 172.175 174.900 -1.093 0.000 1.221 212 G CA 0.125 44.209 45.100 -1.693 0.000 0.900 212 G HN 1.900 nan 8.290 nan 0.000 0.483 213 Y N -0.049 119.944 120.300 -0.511 0.000 2.470 213 Y HA 0.763 5.314 4.550 0.002 0.000 0.341 213 Y C -1.397 174.636 175.900 0.222 0.000 1.021 213 Y CA -1.030 57.064 58.100 -0.011 0.000 1.025 213 Y CB 1.654 40.148 38.460 0.057 0.000 1.266 213 Y HN 0.542 nan 8.280 nan 0.000 0.448 214 L N 5.125 126.108 121.223 -0.399 0.000 2.362 214 L HA 0.558 4.899 4.340 0.002 0.000 0.271 214 L C -0.698 175.747 176.870 -0.708 0.000 1.002 214 L CA -0.957 53.651 54.840 -0.386 0.000 0.818 214 L CB 2.161 44.164 42.059 -0.094 0.000 1.298 214 L HN 0.630 nan 8.230 nan 0.000 0.420 215 E N 3.706 123.714 120.200 -0.321 0.000 2.092 215 E HA 0.539 4.890 4.350 0.002 0.000 0.271 215 E C -1.450 175.121 176.600 -0.048 0.000 0.919 215 E CA -0.474 55.846 56.400 -0.134 0.000 0.760 215 E CB 1.075 30.844 29.700 0.116 0.000 1.106 215 E HN 0.493 nan 8.360 nan 0.000 0.408 216 L N 3.038 124.224 121.223 -0.062 0.000 2.304 216 L HA 0.358 4.699 4.340 0.002 0.000 0.268 216 L C 1.390 178.268 176.870 0.013 0.000 1.010 216 L CA -0.792 54.046 54.840 -0.002 0.000 0.813 216 L CB 1.146 43.225 42.059 0.032 0.000 1.315 216 L HN 0.576 nan 8.230 nan 0.000 0.445 217 E N 1.122 121.347 120.200 0.042 0.000 2.171 217 E HA -0.165 4.186 4.350 0.002 0.000 0.197 217 E C 1.373 177.999 176.600 0.043 0.000 0.997 217 E CA 1.450 57.875 56.400 0.042 0.000 0.810 217 E CB -0.015 29.713 29.700 0.048 0.000 0.738 217 E HN 0.897 nan 8.360 nan 0.000 0.467 218 G N -0.686 108.160 108.800 0.076 0.000 3.377 218 G HA2 0.517 4.478 3.960 0.002 0.000 0.257 218 G HA3 0.517 4.478 3.960 0.002 0.000 0.257 218 G C -0.221 174.601 174.900 -0.130 0.000 1.038 218 G CA 0.344 45.497 45.100 0.088 0.000 0.809 218 G HN 0.272 nan 8.290 nan 0.000 0.526 219 A N 0.085 122.756 122.820 -0.249 0.000 2.594 219 A HA 0.764 5.085 4.320 0.002 0.000 0.296 219 A C -1.082 176.328 177.584 -0.289 0.000 1.056 219 A CA -0.879 50.859 52.037 -0.500 0.000 0.693 219 A CB 1.195 19.364 19.000 -1.385 0.000 1.278 219 A HN 0.149 nan 8.150 nan 0.000 0.408 220 R N 0.502 120.869 120.500 -0.221 0.000 2.294 220 R HA 0.626 4.967 4.340 0.002 0.000 0.319 220 R C -1.260 174.958 176.300 -0.137 0.000 0.984 220 R CA -0.525 55.496 56.100 -0.132 0.000 0.861 220 R CB 1.877 32.230 30.300 0.089 0.000 1.104 220 R HN 0.423 nan 8.270 nan 0.000 0.451 221 V N 3.920 123.704 119.914 -0.217 0.000 2.483 221 V HA 0.413 4.534 4.120 0.002 0.000 0.297 221 V C -0.079 176.093 176.094 0.131 0.000 1.027 221 V CA -0.908 61.373 62.300 -0.032 0.000 0.855 221 V CB 1.841 33.670 31.823 0.011 0.000 0.995 221 V HN 0.681 nan 8.190 nan 0.000 0.424 222 R N 5.189 125.821 120.500 0.220 0.000 2.265 222 R HA 0.553 4.894 4.340 0.002 0.000 0.319 222 R C -1.051 175.465 176.300 0.360 0.000 1.006 222 R CA -0.417 55.849 56.100 0.277 0.000 0.880 222 R CB 1.621 32.035 30.300 0.191 0.000 1.077 222 R HN 0.848 nan 8.270 nan 0.000 0.454 223 W N 3.094 124.540 121.300 0.244 0.000 2.950 223 W HA 0.572 5.233 4.660 0.002 0.000 0.340 223 W C -1.905 174.626 176.519 0.021 0.000 1.139 223 W CA -1.455 55.978 57.345 0.147 0.000 1.188 223 W CB 0.720 30.207 29.460 0.046 0.000 1.426 223 W HN 0.448 nan 8.180 nan 0.000 0.531 224 F N 2.960 122.808 119.950 -0.170 0.000 2.588 224 F HA 0.655 5.183 4.527 0.002 0.000 0.318 224 F C -1.820 173.874 175.800 -0.175 0.000 1.155 224 F CA -0.849 56.859 58.000 -0.487 0.000 0.967 224 F CB 1.284 39.495 39.000 -1.315 0.000 1.236 224 F HN 0.265 nan 8.300 nan 0.000 0.455 225 L N 5.167 126.116 121.223 -0.458 0.000 2.385 225 L HA 0.709 5.050 4.340 0.002 0.000 0.273 225 L C -0.616 175.940 176.870 -0.523 0.000 0.990 225 L CA -0.766 53.929 54.840 -0.242 0.000 0.821 225 L CB 2.099 44.190 42.059 0.052 0.000 1.279 225 L HN 0.620 nan 8.230 nan 0.000 0.412 226 S N 1.720 117.225 115.700 -0.324 0.000 2.536 226 S HA 0.541 5.012 4.470 0.002 0.000 0.271 226 S C 0.146 174.645 174.600 -0.168 0.000 1.134 226 S CA -0.663 57.390 58.200 -0.244 0.000 0.897 226 S CB 1.619 64.734 63.200 -0.142 0.000 1.094 226 S HN 0.600 nan 8.310 nan 0.000 0.473 227 I N 0.093 120.568 120.570 -0.159 0.000 3.928 227 I HA 0.480 4.651 4.170 0.002 0.000 0.335 227 I C 0.107 176.152 176.117 -0.119 0.000 1.325 227 I CA -0.176 60.984 61.300 -0.233 0.000 1.107 227 I CB 0.106 37.843 38.000 -0.437 0.000 1.014 227 I HN 0.344 nan 8.210 nan 0.000 0.400 228 D N 3.926 124.355 120.400 0.047 0.000 2.396 228 D HA 0.232 4.873 4.640 0.002 0.000 0.225 228 D C -1.518 174.856 176.300 0.122 0.000 1.121 228 D CA -2.643 51.413 54.000 0.092 0.000 0.853 228 D CB 1.554 42.471 40.800 0.196 0.000 1.043 228 D HN 0.055 nan 8.370 nan 0.000 0.500 229 P HA -0.104 nan 4.420 nan 0.000 0.236 229 P C 0.762 178.069 177.300 0.011 0.000 1.172 229 P CA 0.515 63.636 63.100 0.035 0.000 0.759 229 P CB 0.040 31.741 31.700 0.002 0.000 0.843 230 S N -2.475 113.186 115.700 -0.064 0.000 2.593 230 S HA 0.092 4.563 4.470 0.002 0.000 0.217 230 S C 1.228 175.658 174.600 -0.284 0.000 0.966 230 S CA -0.219 57.873 58.200 -0.180 0.000 0.914 230 S CB -1.071 61.978 63.200 -0.252 0.000 0.776 230 S HN -0.071 nan 8.310 nan 0.000 0.523 231 F N 1.911 121.887 119.950 0.043 0.000 2.797 231 F HA 0.345 4.874 4.527 0.002 0.000 0.302 231 F C 0.774 176.616 175.800 0.069 0.000 1.130 231 F CA -0.722 57.310 58.000 0.055 0.000 1.387 231 F CB -0.142 39.059 39.000 0.335 0.000 1.107 231 F HN -0.010 nan 8.300 nan 0.000 0.577 232 V N 3.072 123.094 119.914 0.182 0.000 2.599 232 V HA -0.013 4.108 4.120 0.002 0.000 0.300 232 V C -1.882 174.156 176.094 -0.093 0.000 1.034 232 V CA -1.451 60.902 62.300 0.089 0.000 1.115 232 V CB -0.085 31.771 31.823 0.055 0.000 0.934 232 V HN -0.075 nan 8.190 nan 0.000 0.485 233 P HA 0.036 nan 4.420 nan 0.000 0.268 233 P C 0.905 178.090 177.300 -0.191 0.000 1.204 233 P CA 0.040 62.976 63.100 -0.273 0.000 0.768 233 P CB 0.492 31.962 31.700 -0.383 0.000 0.842 234 E N 5.077 125.179 120.200 -0.164 0.000 2.187 234 E HA -0.221 4.130 4.350 0.002 0.000 0.199 234 E C -0.905 175.641 176.600 -0.090 0.000 1.004 234 E CA 1.665 57.994 56.400 -0.119 0.000 0.813 234 E CB -1.106 28.529 29.700 -0.109 0.000 0.736 234 E HN 0.376 nan 8.360 nan 0.000 0.468 235 P HA -0.117 nan 4.420 nan 0.000 0.218 235 P C 1.157 178.426 177.300 -0.052 0.000 1.149 235 P CA 1.123 64.186 63.100 -0.062 0.000 0.817 235 P CB -0.013 31.653 31.700 -0.057 0.000 0.785 236 L N -1.569 119.612 121.223 -0.070 0.000 2.307 236 L HA 0.109 4.450 4.340 0.002 0.000 0.211 236 L C 2.695 179.547 176.870 -0.030 0.000 1.099 236 L CA 0.616 55.432 54.840 -0.040 0.000 0.816 236 L CB -0.383 41.650 42.059 -0.042 0.000 0.952 236 L HN -0.146 nan 8.230 nan 0.000 0.455 237 R N 1.254 121.724 120.500 -0.050 0.000 2.093 237 R HA -0.107 4.234 4.340 0.002 0.000 0.224 237 R C 2.499 178.778 176.300 -0.034 0.000 1.101 237 R CA 0.919 56.995 56.100 -0.041 0.000 0.979 237 R CB 0.015 30.277 30.300 -0.063 0.000 0.877 237 R HN 0.336 nan 8.270 nan 0.000 0.441 238 R N 0.108 120.584 120.500 -0.039 0.000 2.193 238 R HA -0.112 4.229 4.340 0.002 0.000 0.229 238 R C 1.220 177.508 176.300 -0.019 0.000 1.110 238 R CA 1.439 57.520 56.100 -0.031 0.000 0.988 238 R CB -0.218 30.061 30.300 -0.034 0.000 0.871 238 R HN 0.319 nan 8.270 nan 0.000 0.458 239 Q N 0.391 120.183 119.800 -0.014 0.000 2.365 239 Q HA 0.117 4.458 4.340 0.002 0.000 0.203 239 Q C 0.510 176.511 176.000 0.003 0.000 0.929 239 Q CA 0.383 56.184 55.803 -0.003 0.000 0.948 239 Q CB 0.739 29.479 28.738 0.002 0.000 1.043 239 Q HN 0.713 nan 8.270 nan 0.000 0.505 240 G N 1.605 110.405 108.800 -0.001 0.000 2.168 240 G HA2 -0.244 3.717 3.960 0.002 0.000 0.257 240 G HA3 -0.244 3.717 3.960 0.002 0.000 0.257 240 G C -0.005 174.906 174.900 0.018 0.000 0.997 240 G CA 0.053 45.157 45.100 0.006 0.000 0.708 240 G HN 0.042 nan 8.290 nan 0.000 0.520 241 K N -0.107 120.306 120.400 0.022 0.000 2.326 241 K HA 0.389 4.710 4.320 0.002 0.000 0.275 241 K C 1.373 178.002 176.600 0.048 0.000 1.018 241 K CA -0.250 56.063 56.287 0.042 0.000 0.962 241 K CB 0.601 33.132 32.500 0.053 0.000 0.953 241 K HN 0.507 nan 8.250 nan 0.000 0.475 242 R N 0.534 121.074 120.500 0.066 0.000 2.565 242 R HA 0.162 4.504 4.340 0.002 0.000 0.347 242 R C -0.176 176.174 176.300 0.084 0.000 1.010 242 R CA -0.072 56.065 56.100 0.060 0.000 1.126 242 R CB 0.730 31.056 30.300 0.044 0.000 1.331 242 R HN 0.552 nan 8.270 nan 0.000 0.552 243 T N -0.828 113.804 114.554 0.130 0.000 2.716 243 T HA 0.476 4.827 4.350 0.002 0.000 0.286 243 T C -1.762 173.120 174.700 0.304 0.000 1.052 243 T CA -0.661 61.545 62.100 0.176 0.000 1.024 243 T CB 1.901 70.883 68.868 0.190 0.000 1.349 243 T HN 0.088 nan 8.240 nan 0.000 0.525 244 Y N 1.098 121.497 120.300 0.165 0.000 2.194 244 Y HA 0.400 4.951 4.550 0.002 0.000 0.314 244 Y C -1.359 174.696 175.900 0.259 0.000 1.323 244 Y CA -0.995 57.212 58.100 0.179 0.000 1.357 244 Y CB 0.864 39.433 38.460 0.182 0.000 1.300 244 Y HN 0.807 nan 8.280 nan 0.000 0.396 245 R N 4.141 124.534 120.500 -0.179 0.000 2.720 245 R HA 0.909 5.250 4.340 0.002 0.000 0.272 245 R C -1.513 174.386 176.300 -0.668 0.000 0.991 245 R CA -0.072 55.862 56.100 -0.277 0.000 1.010 245 R CB 1.960 32.203 30.300 -0.094 0.000 1.141 245 R HN 0.921 nan 8.270 nan 0.000 0.494 246 S N 3.604 119.016 115.700 -0.481 0.000 2.561 246 S HA 0.360 4.832 4.470 0.002 0.000 0.292 246 S C -1.347 173.160 174.600 -0.155 0.000 1.107 246 S CA -0.786 57.229 58.200 -0.308 0.000 0.969 246 S CB 0.352 63.308 63.200 -0.406 0.000 1.150 246 S HN 0.584 nan 8.310 nan 0.000 0.451 247 I N 4.053 124.627 120.570 0.006 0.000 2.362 247 I HA 0.669 4.840 4.170 0.002 0.000 0.289 247 I C 0.285 176.425 176.117 0.040 0.000 0.994 247 I CA -0.648 60.654 61.300 0.003 0.000 1.158 247 I CB 1.678 39.688 38.000 0.018 0.000 1.315 247 I HN 0.785 nan 8.210 nan 0.000 0.451 248 A N 6.603 129.436 122.820 0.022 0.000 2.318 248 A HA 0.778 5.099 4.320 0.002 0.000 0.324 248 A C -0.723 176.880 177.584 0.031 0.000 1.170 248 A CA -0.489 51.568 52.037 0.033 0.000 0.810 248 A CB 1.259 20.273 19.000 0.024 0.000 1.198 248 A HN 0.447 nan 8.150 nan 0.000 0.484 249 V N 3.055 122.995 119.914 0.043 0.000 2.350 249 V HA 0.329 4.450 4.120 0.002 0.000 0.285 249 V C -0.621 175.490 176.094 0.027 0.000 1.014 249 V CA -0.369 61.958 62.300 0.045 0.000 0.831 249 V CB 0.911 32.792 31.823 0.096 0.000 1.000 249 V HN 1.003 nan 8.190 nan 0.000 0.433 250 D N 4.694 125.097 120.400 0.005 0.000 2.697 250 D HA -0.178 4.464 4.640 0.002 0.000 0.238 250 D C 1.361 177.668 176.300 0.012 0.000 1.152 250 D CA 1.792 55.795 54.000 0.004 0.000 0.666 250 D CB -1.043 39.762 40.800 0.009 0.000 1.037 250 D HN 1.339 nan 8.370 nan 0.000 0.423 251 G N -0.378 108.428 108.800 0.010 0.000 2.220 251 G HA2 -0.375 3.586 3.960 0.002 0.000 0.269 251 G HA3 -0.375 3.586 3.960 0.002 0.000 0.269 251 G C 0.152 175.067 174.900 0.026 0.000 0.977 251 G CA 0.641 45.750 45.100 0.015 0.000 0.634 251 G HN 0.617 nan 8.290 nan 0.000 0.539 252 E N 0.745 120.963 120.200 0.031 0.000 2.166 252 E HA 0.490 4.841 4.350 0.002 0.000 0.275 252 E C -0.140 176.491 176.600 0.052 0.000 0.941 252 E CA -0.642 55.783 56.400 0.041 0.000 0.784 252 E CB 1.026 30.750 29.700 0.038 0.000 1.115 252 E HN 0.218 nan 8.360 nan 0.000 0.399 253 E N 2.327 122.564 120.200 0.061 0.000 2.392 253 E HA 0.118 4.469 4.350 0.002 0.000 0.264 253 E C -1.200 175.453 176.600 0.088 0.000 1.024 253 E CA -0.216 56.229 56.400 0.075 0.000 0.903 253 E CB 1.074 30.824 29.700 0.083 0.000 0.963 253 E HN 0.193 nan 8.360 nan 0.000 0.432 254 V N 4.465 124.447 119.914 0.114 0.000 2.347 254 V HA 0.203 4.324 4.120 0.002 0.000 0.280 254 V C -0.341 175.898 176.094 0.242 0.000 1.021 254 V CA -0.625 61.763 62.300 0.147 0.000 0.847 254 V CB 1.321 33.211 31.823 0.111 0.000 0.990 254 V HN 0.669 nan 8.190 nan 0.000 0.444 255 E N 5.198 125.515 120.200 0.194 0.000 2.044 255 E HA 0.466 4.817 4.350 0.002 0.000 0.282 255 E C -0.864 175.900 176.600 0.274 0.000 1.031 255 E CA -0.179 56.329 56.400 0.181 0.000 0.824 255 E CB 0.439 30.217 29.700 0.130 0.000 1.076 255 E HN 0.534 nan 8.360 nan 0.000 0.395 256 F N 1.660 121.626 119.950 0.027 0.000 2.518 256 F HA 0.580 5.109 4.527 0.002 0.000 0.323 256 F C -0.013 175.919 175.800 0.221 0.000 1.129 256 F CA -1.331 56.672 58.000 0.005 0.000 0.920 256 F CB 1.326 40.030 39.000 -0.493 0.000 1.160 256 F HN 0.169 nan 8.300 nan 0.000 0.440 257 S N 2.286 118.256 115.700 0.451 0.000 2.584 257 S HA 0.167 4.638 4.470 0.002 0.000 0.273 257 S C 1.024 175.841 174.600 0.362 0.000 1.311 257 S CA -0.484 57.898 58.200 0.304 0.000 1.034 257 S CB 0.931 64.283 63.200 0.253 0.000 0.939 257 S HN 0.784 nan 8.310 nan 0.000 0.513 258 E N 3.443 123.739 120.200 0.159 0.000 2.153 258 E HA -0.055 4.296 4.350 0.002 0.000 0.194 258 E C 2.014 178.692 176.600 0.131 0.000 0.988 258 E CA 1.196 57.687 56.400 0.152 0.000 0.811 258 E CB -0.970 28.784 29.700 0.091 0.000 0.746 258 E HN 0.906 nan 8.360 nan 0.000 0.466 259 G N 0.561 109.368 108.800 0.011 0.000 2.564 259 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 259 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 259 G C 0.316 175.096 174.900 -0.200 0.000 1.124 259 G CA -0.067 44.946 45.100 -0.144 0.000 0.764 259 G HN 0.080 nan 8.290 nan 0.000 0.550 260 F N -0.125 119.818 119.950 -0.012 0.000 2.467 260 F HA 0.339 4.867 4.527 0.002 0.000 0.362 260 F C 1.598 177.388 175.800 -0.017 0.000 1.090 260 F CA 0.131 58.098 58.000 -0.055 0.000 1.202 260 F CB 1.753 40.643 39.000 -0.183 0.000 1.113 260 F HN -0.119 nan 8.300 nan 0.000 0.541 261 T N 0.557 115.199 114.554 0.147 0.000 2.990 261 T HA -0.001 4.350 4.350 0.002 0.000 0.250 261 T C 1.020 175.768 174.700 0.081 0.000 1.041 261 T CA 0.556 62.703 62.100 0.078 0.000 1.010 261 T CB -0.115 68.769 68.868 0.026 0.000 1.003 261 T HN 0.653 nan 8.240 nan 0.000 0.499 262 D N -0.243 120.227 120.400 0.118 0.000 2.433 262 D HA 0.304 4.945 4.640 0.002 0.000 0.211 262 D C 1.784 178.124 176.300 0.067 0.000 1.114 262 D CA 0.039 54.088 54.000 0.082 0.000 0.837 262 D CB 0.270 41.127 40.800 0.096 0.000 0.984 262 D HN 0.307 nan 8.370 nan 0.000 0.505 263 L N -0.310 120.958 121.223 0.076 0.000 2.056 263 L HA -0.098 4.243 4.340 0.002 0.000 0.207 263 L C 1.874 178.755 176.870 0.019 0.000 1.078 263 L CA 1.000 55.853 54.840 0.021 0.000 0.749 263 L CB -0.602 41.453 42.059 -0.007 0.000 0.901 263 L HN 0.219 nan 8.230 nan 0.000 0.433 264 H N -0.074 118.974 119.070 -0.036 0.000 2.319 264 H HA -0.158 4.399 4.556 0.002 0.000 0.297 264 H C 2.402 177.733 175.328 0.005 0.000 1.097 264 H CA 2.164 58.185 56.048 -0.045 0.000 1.285 264 H CB -0.418 29.236 29.762 -0.180 0.000 1.368 264 H HN 0.189 nan 8.280 nan 0.000 0.495 265 T N -0.069 114.520 114.554 0.058 0.000 2.684 265 T HA -0.215 4.136 4.350 0.002 0.000 0.267 265 T C 1.922 176.652 174.700 0.049 0.000 1.036 265 T CA 1.674 63.779 62.100 0.008 0.000 1.148 265 T CB -0.252 68.606 68.868 -0.017 0.000 0.863 265 T HN 0.363 nan 8.240 nan 0.000 0.436 266 E N 0.954 121.170 120.200 0.027 0.000 2.097 266 E HA -0.125 4.226 4.350 0.002 0.000 0.196 266 E C 2.061 178.657 176.600 -0.006 0.000 1.000 266 E CA 1.055 57.459 56.400 0.006 0.000 0.804 266 E CB -0.660 29.034 29.700 -0.010 0.000 0.740 266 E HN 0.280 nan 8.360 nan 0.000 0.454 267 V N 0.032 119.949 119.914 0.005 0.000 2.392 267 V HA -0.268 3.853 4.120 0.002 0.000 0.249 267 V C 1.941 177.975 176.094 -0.099 0.000 1.059 267 V CA 2.094 64.373 62.300 -0.036 0.000 1.051 267 V CB -0.662 31.139 31.823 -0.036 0.000 0.658 267 V HN 0.375 nan 8.190 nan 0.000 0.455 268 Y N -0.216 120.001 120.300 -0.138 0.000 2.220 268 Y HA -0.139 4.412 4.550 0.002 0.000 0.291 268 Y C 2.809 178.620 175.900 -0.148 0.000 1.129 268 Y CA 1.735 59.751 58.100 -0.141 0.000 1.161 268 Y CB -0.151 38.234 38.460 -0.125 0.000 0.997 268 Y HN 0.013 nan 8.280 nan 0.000 0.522 269 R N 0.704 121.231 120.500 0.045 0.000 2.080 269 R HA -0.220 4.121 4.340 0.002 0.000 0.236 269 R C 2.093 178.330 176.300 -0.105 0.000 1.137 269 R CA 1.994 58.081 56.100 -0.021 0.000 0.943 269 R CB -0.205 30.090 30.300 -0.008 0.000 0.846 269 R HN 0.307 nan 8.270 nan 0.000 0.431 270 K N -0.870 119.437 120.400 -0.154 0.000 2.103 270 K HA -0.114 4.207 4.320 0.002 0.000 0.207 270 K C 2.015 178.413 176.600 -0.338 0.000 1.048 270 K CA 2.009 58.150 56.287 -0.243 0.000 0.930 270 K CB -0.120 32.187 32.500 -0.322 0.000 0.716 270 K HN 0.234 nan 8.250 nan 0.000 0.444 271 T N 1.625 115.939 114.554 -0.400 0.000 2.821 271 T HA -0.040 4.311 4.350 0.002 0.000 0.267 271 T C 1.749 176.190 174.700 -0.431 0.000 1.046 271 T CA 0.839 62.595 62.100 -0.572 0.000 1.139 271 T CB -0.023 68.489 68.868 -0.592 0.000 0.871 271 T HN 0.121 nan 8.240 nan 0.000 0.454 272 L N 0.515 121.574 121.223 -0.274 0.000 2.313 272 L HA 0.153 4.494 4.340 0.002 0.000 0.214 272 L C 2.431 179.234 176.870 -0.111 0.000 1.119 272 L CA 0.481 55.223 54.840 -0.162 0.000 0.809 272 L CB -0.338 41.663 42.059 -0.097 0.000 0.933 272 L HN 0.200 nan 8.230 nan 0.000 0.449 273 A N -0.471 122.267 122.820 -0.135 0.000 2.337 273 A HA 0.370 4.691 4.320 0.002 0.000 0.227 273 A C 1.652 179.173 177.584 -0.106 0.000 1.259 273 A CA 0.527 52.507 52.037 -0.096 0.000 0.870 273 A CB -0.461 18.487 19.000 -0.087 0.000 0.927 273 A HN 0.466 nan 8.150 nan 0.000 0.497 274 G N -0.237 108.476 108.800 -0.145 0.000 2.155 274 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 274 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 274 G C 0.177 174.986 174.900 -0.152 0.000 0.983 274 G CA 0.650 45.673 45.100 -0.128 0.000 0.676 274 G HN 0.661 nan 8.290 nan 0.000 0.528 275 E N 0.374 120.441 120.200 -0.222 0.000 2.411 275 E HA 0.437 4.788 4.350 0.002 0.000 0.204 275 E C 1.385 177.710 176.600 -0.459 0.000 1.059 275 E CA 0.044 56.298 56.400 -0.244 0.000 1.112 275 E CB 0.485 30.065 29.700 -0.201 0.000 1.168 275 E HN 0.494 nan 8.360 nan 0.000 0.445 276 G N 0.244 108.712 108.800 -0.555 0.000 2.547 276 G HA2 0.349 4.310 3.960 0.002 0.000 0.291 276 G HA3 0.349 4.310 3.960 0.002 0.000 0.291 276 G C -0.597 174.007 174.900 -0.493 0.000 1.211 276 G CA -0.656 43.962 45.100 -0.803 0.000 0.950 276 G HN 0.065 nan 8.290 nan 0.000 0.504 277 F N 0.672 120.662 119.950 0.066 0.000 2.390 277 F HA 0.506 5.033 4.527 0.001 0.000 0.361 277 F C 1.056 176.982 175.800 0.211 0.000 1.124 277 F CA -0.669 57.385 58.000 0.090 0.000 1.149 277 F CB 0.916 39.897 39.000 -0.031 0.000 1.160 277 F HN 0.531 nan 8.300 nan 0.000 0.501 278 G N 2.498 111.479 108.800 0.303 0.000 2.531 278 G HA2 0.389 4.350 3.960 0.002 0.000 0.281 278 G HA3 0.389 4.350 3.960 0.002 0.000 0.281 278 G C 0.881 175.823 174.900 0.071 0.000 1.382 278 G CA -0.797 44.372 45.100 0.115 0.000 1.045 278 G HN 0.644 nan 8.290 nan 0.000 0.533 279 L N -0.453 120.771 121.223 0.001 0.000 2.079 279 L HA -0.092 4.249 4.340 0.002 0.000 0.210 279 L C 2.373 179.265 176.870 0.035 0.000 1.081 279 L CA 1.201 56.048 54.840 0.013 0.000 0.752 279 L CB -0.193 41.861 42.059 -0.009 0.000 0.896 279 L HN 0.383 nan 8.230 nan 0.000 0.433 280 D N -0.253 120.172 120.400 0.042 0.000 2.149 280 D HA -0.150 4.491 4.640 0.002 0.000 0.201 280 D C 2.139 178.478 176.300 0.066 0.000 0.972 280 D CA 0.971 55.000 54.000 0.049 0.000 0.835 280 D CB 0.016 40.847 40.800 0.051 0.000 0.966 280 D HN 0.277 nan 8.370 nan 0.000 0.476 281 E N 0.654 120.910 120.200 0.093 0.000 2.110 281 E HA -0.055 4.296 4.350 0.002 0.000 0.193 281 E C 1.954 178.586 176.600 0.054 0.000 0.988 281 E CA 1.162 57.624 56.400 0.102 0.000 0.804 281 E CB -0.141 29.664 29.700 0.176 0.000 0.745 281 E HN 0.218 nan 8.360 nan 0.000 0.458 282 A N 0.537 123.388 122.820 0.052 0.000 2.021 282 A HA 0.174 4.495 4.320 0.002 0.000 0.216 282 A C 2.267 179.862 177.584 0.019 0.000 1.163 282 A CA 1.098 53.150 52.037 0.025 0.000 0.676 282 A CB -0.432 18.595 19.000 0.045 0.000 0.818 282 A HN 0.262 nan 8.150 nan 0.000 0.453 283 A N 0.304 123.140 122.820 0.027 0.000 1.902 283 A HA -0.165 4.156 4.320 0.002 0.000 0.217 283 A C 1.953 179.542 177.584 0.008 0.000 1.181 283 A CA 2.143 54.192 52.037 0.019 0.000 0.623 283 A CB -0.438 18.576 19.000 0.024 0.000 0.818 283 A HN 0.543 nan 8.150 nan 0.000 0.443 284 E N 0.460 120.668 120.200 0.014 0.000 2.051 284 E HA -0.070 4.281 4.350 0.002 0.000 0.192 284 E C 1.985 178.577 176.600 -0.013 0.000 0.991 284 E CA 1.769 58.173 56.400 0.007 0.000 0.799 284 E CB -0.560 29.155 29.700 0.024 0.000 0.748 284 E HN 0.442 nan 8.360 nan 0.000 0.449 285 A N 0.350 123.168 122.820 -0.005 0.000 1.940 285 A HA -0.153 4.168 4.320 0.002 0.000 0.219 285 A C 2.352 179.900 177.584 -0.060 0.000 1.176 285 A CA 1.637 53.667 52.037 -0.012 0.000 0.631 285 A CB -0.758 18.255 19.000 0.021 0.000 0.814 285 A HN 0.374 nan 8.150 nan 0.000 0.446 286 I N -1.008 119.533 120.570 -0.048 0.000 2.226 286 I HA -0.235 3.936 4.170 0.002 0.000 0.245 286 I C 2.651 178.708 176.117 -0.100 0.000 1.100 286 I CA 1.616 62.869 61.300 -0.078 0.000 1.374 286 I CB -0.231 37.741 38.000 -0.047 0.000 1.057 286 I HN 0.354 nan 8.210 nan 0.000 0.413 287 R N 0.578 121.040 120.500 -0.063 0.000 2.073 287 R HA -0.142 4.199 4.340 0.002 0.000 0.234 287 R C 2.290 178.528 176.300 -0.103 0.000 1.134 287 R CA 1.620 57.689 56.100 -0.051 0.000 0.952 287 R CB -0.192 30.095 30.300 -0.021 0.000 0.850 287 R HN 0.164 nan 8.270 nan 0.000 0.433 288 V N 1.224 121.048 119.914 -0.150 0.000 2.295 288 V HA -0.247 3.874 4.120 0.002 0.000 0.246 288 V C 2.543 178.416 176.094 -0.368 0.000 1.049 288 V CA 1.984 64.127 62.300 -0.261 0.000 1.024 288 V CB -0.846 30.776 31.823 -0.334 0.000 0.648 288 V HN 0.552 nan 8.190 nan 0.000 0.447 289 A N 0.036 122.636 122.820 -0.368 0.000 1.908 289 A HA -0.150 4.171 4.320 0.002 0.000 0.218 289 A C 2.441 179.851 177.584 -0.291 0.000 1.181 289 A CA 2.209 54.023 52.037 -0.371 0.000 0.627 289 A CB -0.858 17.992 19.000 -0.251 0.000 0.818 289 A HN 0.594 nan 8.150 nan 0.000 0.445 290 A N -0.357 122.306 122.820 -0.261 0.000 1.908 290 A HA -0.078 4.243 4.320 0.002 0.000 0.218 290 A C 2.181 179.724 177.584 -0.070 0.000 1.181 290 A CA 1.578 53.481 52.037 -0.224 0.000 0.627 290 A CB -0.599 18.344 19.000 -0.096 0.000 0.818 290 A HN 0.486 nan 8.150 nan 0.000 0.445 291 L N -0.687 120.489 121.223 -0.079 0.000 2.046 291 L HA -0.156 4.186 4.340 0.002 0.000 0.208 291 L C 2.466 179.301 176.870 -0.059 0.000 1.077 291 L CA 1.003 55.816 54.840 -0.045 0.000 0.747 291 L CB -0.457 41.561 42.059 -0.068 0.000 0.896 291 L HN 0.374 nan 8.230 nan 0.000 0.432 292 L N -0.500 120.641 121.223 -0.137 0.000 2.191 292 L HA -0.196 4.145 4.340 0.002 0.000 0.212 292 L C 2.717 179.567 176.870 -0.033 0.000 1.103 292 L CA 1.037 55.817 54.840 -0.100 0.000 0.769 292 L CB -0.484 41.424 42.059 -0.251 0.000 0.908 292 L HN 0.308 nan 8.230 nan 0.000 0.438 293 R N -0.027 120.439 120.500 -0.056 0.000 2.161 293 R HA -0.086 4.255 4.340 0.002 0.000 0.213 293 R C 2.007 178.332 176.300 0.043 0.000 1.055 293 R CA 1.627 57.715 56.100 -0.021 0.000 0.996 293 R CB 0.135 30.378 30.300 -0.094 0.000 0.901 293 R HN 0.417 nan 8.270 nan 0.000 0.456 294 T N -2.475 112.114 114.554 0.059 0.000 2.964 294 T HA 0.277 4.628 4.350 0.002 0.000 0.249 294 T C 0.862 175.598 174.700 0.060 0.000 1.000 294 T CA -0.423 61.730 62.100 0.088 0.000 0.992 294 T CB 0.015 68.965 68.868 0.136 0.000 1.087 294 T HN -0.021 nan 8.240 nan 0.000 0.489 295 L N 3.699 124.948 121.223 0.043 0.000 2.525 295 L HA 0.244 4.585 4.340 0.002 0.000 0.278 295 L C -1.840 175.056 176.870 0.043 0.000 1.218 295 L CA -1.550 53.313 54.840 0.039 0.000 0.878 295 L CB -0.014 42.060 42.059 0.025 0.000 1.127 295 L HN 0.184 nan 8.230 nan 0.000 0.492 296 P HA 0.130 nan 4.420 nan 0.000 0.272 296 P C -0.432 176.899 177.300 0.052 0.000 1.223 296 P CA -0.433 62.694 63.100 0.045 0.000 0.784 296 P CB 0.587 32.312 31.700 0.043 0.000 0.923 297 L N 1.219 122.473 121.223 0.051 0.000 2.483 297 L HA 0.141 4.482 4.340 0.002 0.000 0.276 297 L C 1.206 178.120 176.870 0.073 0.000 1.213 297 L CA 0.536 55.413 54.840 0.063 0.000 0.843 297 L CB -0.088 42.003 42.059 0.053 0.000 1.107 297 L HN 0.557 nan 8.230 nan 0.000 0.487 298 S N 0.946 116.711 115.700 0.108 0.000 2.632 298 S HA 0.462 4.933 4.470 0.002 0.000 0.289 298 S C -0.830 173.811 174.600 0.068 0.000 1.115 298 S CA -1.006 57.252 58.200 0.098 0.000 0.889 298 S CB 2.072 65.344 63.200 0.120 0.000 1.116 298 S HN 0.484 nan 8.310 nan 0.000 0.486 299 Q N 2.137 121.938 119.800 0.002 0.000 2.294 299 Q HA 0.501 4.842 4.340 0.002 0.000 0.257 299 Q C -2.476 173.413 176.000 -0.185 0.000 0.955 299 Q CA -1.725 54.032 55.803 -0.077 0.000 0.936 299 Q CB 0.726 29.434 28.738 -0.049 0.000 1.188 299 Q HN 0.574 nan 8.270 nan 0.000 0.420 300 P HA 0.138 nan 4.420 nan 0.000 0.279 300 P C -0.814 176.314 177.300 -0.287 0.000 1.239 300 P CA -0.374 62.368 63.100 -0.597 0.000 0.789 300 P CB 1.134 32.186 31.700 -1.079 0.000 0.933 301 S N 2.908 118.479 115.700 -0.213 0.000 2.589 301 S HA 0.145 4.616 4.470 0.002 0.000 0.265 301 S C -1.635 172.876 174.600 -0.149 0.000 1.342 301 S CA -0.684 57.425 58.200 -0.151 0.000 1.005 301 S CB -0.354 62.764 63.200 -0.137 0.000 0.909 301 S HN 0.264 nan 8.310 nan 0.000 0.555 302 P HA -0.023 nan 4.420 nan 0.000 0.217 302 P C 0.942 178.192 177.300 -0.082 0.000 1.150 302 P CA 1.087 64.138 63.100 -0.083 0.000 0.832 302 P CB -0.077 31.588 31.700 -0.059 0.000 0.787 303 E N -0.723 119.420 120.200 -0.096 0.000 2.204 303 E HA -0.146 4.205 4.350 0.002 0.000 0.195 303 E C 1.277 177.808 176.600 -0.115 0.000 0.990 303 E CA 1.051 57.397 56.400 -0.090 0.000 0.821 303 E CB -0.863 28.777 29.700 -0.099 0.000 0.750 303 E HN 0.289 nan 8.360 nan 0.000 0.477 304 N N 0.038 118.628 118.700 -0.184 0.000 2.254 304 N HA 0.011 4.752 4.740 0.002 0.000 0.190 304 N C -0.038 175.505 175.510 0.055 0.000 1.107 304 N CA 0.038 52.941 53.050 -0.244 0.000 0.869 304 N CB 0.316 38.500 38.487 -0.504 0.000 0.983 304 N HN 0.034 nan 8.380 nan 0.000 0.487 305 R N 1.436 121.935 120.500 -0.003 0.000 2.267 305 R HA 0.036 4.378 4.340 0.002 0.000 0.319 305 R C -0.184 176.185 176.300 0.115 0.000 1.067 305 R CA -0.388 55.745 56.100 0.055 0.000 0.936 305 R CB 0.189 30.465 30.300 -0.040 0.000 1.006 305 R HN 0.157 nan 8.270 nan 0.000 0.452 306 H N 6.115 125.234 119.070 0.081 0.000 3.064 306 H HA -0.009 4.548 4.556 0.002 0.000 0.329 306 H C -1.712 173.638 175.328 0.037 0.000 1.020 306 H CA -0.933 55.136 56.048 0.036 0.000 1.402 306 H CB 1.438 31.211 29.762 0.018 0.000 1.379 306 H HN 0.537 nan 8.280 nan 0.000 0.594 307 P HA -0.168 nan 4.420 nan 0.000 0.217 307 P C 1.149 178.652 177.300 0.338 0.000 1.148 307 P CA 1.104 64.260 63.100 0.092 0.000 0.828 307 P CB -0.008 31.704 31.700 0.020 0.000 0.783 308 F N -1.769 118.266 119.950 0.142 0.000 2.604 308 F HA 0.002 4.531 4.527 0.002 0.000 0.298 308 F C 1.869 177.585 175.800 -0.141 0.000 1.131 308 F CA 0.087 57.958 58.000 -0.215 0.000 1.457 308 F CB -1.323 37.043 39.000 -1.056 0.000 1.095 308 F HN -0.128 nan 8.300 nan 0.000 0.574 309 L N -0.512 120.834 121.223 0.204 0.000 2.465 309 L HA 0.210 4.551 4.340 0.002 0.000 0.224 309 L C 1.338 178.283 176.870 0.125 0.000 1.145 309 L CA 0.912 55.858 54.840 0.177 0.000 0.834 309 L CB -1.150 41.013 42.059 0.173 0.000 0.944 309 L HN 0.250 nan 8.230 nan 0.000 0.451 310 G N 0.000 108.866 108.800 0.110 0.000 5.446 310 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 310 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 310 G CA 0.000 45.139 45.100 0.064 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925