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 3clh_1_A DATA FIRST_RESID 4 DATA SEQUENCE ILIPLKEKNY KVFLGELPEI KLKQKALIIS DSIVAGLHLP YLLERLKALE DATA SEQUENCE VRVCVIESGE KYKNFHSLER ILNNAFEMQL NRHSLMIALG GGVISDMVGF DATA SEQUENCE ASSIYFRGID FINIPTTLLA QVDASVGGKT GINTPYGKNL IGSFHQPKAV DATA SEQUENCE YMDLAFLKTL EKREFQAGVA EIIKMAVCFD KNLVERLETK DLKDCLEEVI DATA SEQUENCE FQSVNIKAQV VXXXXXXXXX RAGLNYGHTF GHAIEKETDY ERFLHGEAIA DATA SEQUENCE IGMRMANDLA LSLGMLTLKE YERIENLLKK FDLIFHYKXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XFILPKGVGA FEVASHIPKE TIIKVLEKWH 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.176 176.117 0.098 0.000 1.063 4 I CA 0.000 61.377 61.300 0.129 0.000 1.566 4 I CB 0.000 38.140 38.000 0.233 0.000 1.214 5 L N 5.500 126.765 121.223 0.070 0.000 2.325 5 L HA 0.625 4.964 4.340 -0.001 0.000 0.279 5 L C -0.136 176.745 176.870 0.017 0.000 1.054 5 L CA -0.844 54.010 54.840 0.025 0.000 0.804 5 L CB 1.747 43.785 42.059 -0.034 0.000 1.200 5 L HN 0.647 nan 8.230 nan 0.000 0.436 6 I N 0.569 121.116 120.570 -0.037 0.000 2.460 6 I HA 0.452 4.622 4.170 -0.001 0.000 0.277 6 I C -2.458 173.577 176.117 -0.137 0.000 1.057 6 I CA -1.983 59.196 61.300 -0.201 0.000 1.179 6 I CB 0.699 38.528 38.000 -0.285 0.000 1.329 6 I HN 0.288 nan 8.210 nan 0.000 0.478 7 P HA 0.255 nan 4.420 nan 0.000 0.276 7 P C -0.889 176.269 177.300 -0.237 0.000 1.235 7 P CA -0.347 62.684 63.100 -0.114 0.000 0.772 7 P CB 1.042 32.658 31.700 -0.139 0.000 0.871 8 L N 4.073 125.171 121.223 -0.208 0.000 2.295 8 L HA 0.261 4.600 4.340 -0.001 0.000 0.285 8 L C 1.176 177.884 176.870 -0.269 0.000 1.035 8 L CA -0.397 54.296 54.840 -0.246 0.000 0.806 8 L CB 1.522 43.477 42.059 -0.173 0.000 1.214 8 L HN 0.242 nan 8.230 nan 0.000 0.426 9 K N 2.536 122.713 120.400 -0.372 0.000 1.974 9 K HA -0.083 4.236 4.320 -0.001 0.000 0.211 9 K C 1.082 177.544 176.600 -0.229 0.000 1.039 9 K CA 2.102 58.174 56.287 -0.358 0.000 0.947 9 K CB 0.358 32.511 32.500 -0.578 0.000 0.735 9 K HN 0.744 nan 8.250 nan 0.000 0.441 10 E N -3.164 116.913 120.200 -0.205 0.000 2.756 10 E HA 0.201 4.550 4.350 -0.001 0.000 0.218 10 E C 1.207 177.749 176.600 -0.096 0.000 1.042 10 E CA -0.110 56.216 56.400 -0.124 0.000 1.713 10 E CB 0.387 30.032 29.700 -0.091 0.000 2.443 10 E HN 0.018 nan 8.360 nan 0.000 1.080 11 K N -0.574 119.769 120.400 -0.096 0.000 2.765 11 K HA 0.224 4.543 4.320 -0.001 0.000 0.168 11 K C 0.988 177.567 176.600 -0.035 0.000 1.849 11 K CA 0.572 56.826 56.287 -0.055 0.000 1.350 11 K CB -0.188 32.296 32.500 -0.028 0.000 2.021 11 K HN 0.040 nan 8.250 nan 0.000 0.603 12 N N 0.215 118.906 118.700 -0.014 0.000 2.006 12 N HA -0.125 4.615 4.740 -0.001 0.000 0.196 12 N C 0.374 175.962 175.510 0.130 0.000 1.057 12 N CA 2.083 55.185 53.050 0.087 0.000 0.853 12 N CB 0.006 38.620 38.487 0.211 0.000 1.051 12 N HN 0.162 nan 8.380 nan 0.000 0.423 13 Y N -0.856 119.403 120.300 -0.068 0.000 2.638 13 Y HA 0.602 5.151 4.550 -0.001 0.000 0.339 13 Y C -1.261 174.560 175.900 -0.133 0.000 1.084 13 Y CA -1.303 56.747 58.100 -0.083 0.000 1.068 13 Y CB 1.001 39.405 38.460 -0.094 0.000 1.294 13 Y HN -0.289 nan 8.280 nan 0.000 0.480 14 K N 1.653 121.999 120.400 -0.090 0.000 2.324 14 K HA 0.637 4.956 4.320 -0.001 0.000 0.253 14 K C -1.390 174.948 176.600 -0.436 0.000 0.932 14 K CA -1.090 54.969 56.287 -0.381 0.000 0.799 14 K CB 2.882 35.059 32.500 -0.539 0.000 1.154 14 K HN 0.537 nan 8.250 nan 0.000 0.425 15 V N 3.146 122.795 119.914 -0.442 0.000 2.732 15 V HA 0.260 4.379 4.120 -0.001 0.000 0.297 15 V C -0.661 175.086 176.094 -0.578 0.000 1.060 15 V CA -0.113 62.000 62.300 -0.313 0.000 1.038 15 V CB 0.267 32.002 31.823 -0.146 0.000 1.003 15 V HN 0.538 nan 8.190 nan 0.000 0.481 16 F N 4.644 124.502 119.950 -0.154 0.000 2.434 16 F HA 0.465 4.991 4.527 -0.001 0.000 0.367 16 F C -0.076 175.751 175.800 0.046 0.000 1.093 16 F CA -0.272 57.679 58.000 -0.081 0.000 1.085 16 F CB 1.123 40.008 39.000 -0.191 0.000 1.322 16 F HN 0.221 nan 8.300 nan 0.000 0.452 17 L N 3.929 125.254 121.223 0.170 0.000 2.261 17 L HA 0.810 5.149 4.340 -0.001 0.000 0.289 17 L C 0.405 177.361 176.870 0.143 0.000 1.059 17 L CA 0.400 55.334 54.840 0.157 0.000 0.816 17 L CB 0.268 42.418 42.059 0.152 0.000 1.191 17 L HN 0.813 nan 8.230 nan 0.000 0.431 18 G N 3.341 112.225 108.800 0.141 0.000 2.302 18 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.264 18 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.264 18 G C -1.331 173.630 174.900 0.102 0.000 1.335 18 G CA -0.970 44.190 45.100 0.101 0.000 0.982 18 G HN 0.397 nan 8.290 nan 0.000 0.473 19 E N -0.022 120.229 120.200 0.085 0.000 2.366 19 E HA 0.400 4.750 4.350 -0.001 0.000 0.266 19 E C 0.446 177.123 176.600 0.129 0.000 1.015 19 E CA -0.358 56.099 56.400 0.095 0.000 0.906 19 E CB 1.089 30.835 29.700 0.077 0.000 0.979 19 E HN 0.602 nan 8.360 nan 0.000 0.443 20 L N 6.825 128.149 121.223 0.168 0.000 2.584 20 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 20 L C -2.082 174.778 176.870 -0.016 0.000 1.195 20 L CA -0.651 54.260 54.840 0.118 0.000 0.920 20 L CB -0.002 42.178 42.059 0.202 0.000 1.173 20 L HN 0.485 nan 8.230 nan 0.000 0.489 21 P HA 0.147 nan 4.420 nan 0.000 0.297 21 P C -1.166 176.045 177.300 -0.148 0.000 1.307 21 P CA -0.765 62.288 63.100 -0.079 0.000 0.773 21 P CB 0.421 32.096 31.700 -0.041 0.000 1.265 22 E N 0.349 120.478 120.200 -0.118 0.000 2.265 22 E HA 0.158 4.507 4.350 -0.001 0.000 0.272 22 E C -0.574 175.942 176.600 -0.139 0.000 1.067 22 E CA -0.196 56.131 56.400 -0.122 0.000 0.900 22 E CB -0.263 29.386 29.700 -0.085 0.000 1.017 22 E HN 0.255 nan 8.360 nan 0.000 0.431 23 I N 5.723 126.192 120.570 -0.168 0.000 2.310 23 I HA 0.191 4.360 4.170 -0.001 0.000 0.287 23 I C 0.292 176.349 176.117 -0.100 0.000 1.073 23 I CA -0.331 60.871 61.300 -0.164 0.000 1.216 23 I CB 0.660 38.510 38.000 -0.249 0.000 1.415 23 I HN 0.258 nan 8.210 nan 0.000 0.480 24 K N 7.378 127.736 120.400 -0.069 0.000 2.211 24 K HA 0.665 4.985 4.320 -0.001 0.000 0.275 24 K C -1.238 175.343 176.600 -0.032 0.000 1.024 24 K CA -0.470 55.789 56.287 -0.047 0.000 0.887 24 K CB 0.932 33.410 32.500 -0.038 0.000 1.084 24 K HN 0.520 nan 8.250 nan 0.000 0.463 25 L N 4.138 125.344 121.223 -0.028 0.000 2.381 25 L HA 0.407 4.746 4.340 -0.001 0.000 0.268 25 L C 0.518 177.378 176.870 -0.016 0.000 0.997 25 L CA -0.658 54.172 54.840 -0.017 0.000 0.818 25 L CB 2.054 44.103 42.059 -0.016 0.000 1.310 25 L HN 0.558 nan 8.230 nan 0.000 0.416 26 K N 1.428 121.821 120.400 -0.011 0.000 2.410 26 K HA 0.211 4.530 4.320 -0.001 0.000 0.200 26 K C -0.332 176.256 176.600 -0.019 0.000 1.023 26 K CA -0.032 56.245 56.287 -0.017 0.000 1.149 26 K CB 0.372 32.861 32.500 -0.019 0.000 0.859 26 K HN 0.442 nan 8.250 nan 0.000 0.514 27 Q N 0.301 120.095 119.800 -0.010 0.000 2.495 27 Q HA 0.310 4.649 4.340 -0.001 0.000 0.287 27 Q C -0.831 175.163 176.000 -0.009 0.000 1.078 27 Q CA -0.679 55.121 55.803 -0.004 0.000 0.793 27 Q CB 1.754 30.504 28.738 0.020 0.000 1.459 27 Q HN -0.042 nan 8.270 nan 0.000 0.422 28 K N 0.568 120.962 120.400 -0.011 0.000 2.382 28 K HA 0.543 4.862 4.320 -0.001 0.000 0.275 28 K C -0.528 176.057 176.600 -0.024 0.000 1.009 28 K CA -0.021 56.254 56.287 -0.020 0.000 0.970 28 K CB 0.635 33.121 32.500 -0.023 0.000 0.934 28 K HN 0.585 nan 8.250 nan 0.000 0.479 29 A N 2.728 125.529 122.820 -0.031 0.000 2.414 29 A HA 0.572 4.892 4.320 -0.001 0.000 0.306 29 A C -1.670 175.885 177.584 -0.048 0.000 1.054 29 A CA -0.752 51.265 52.037 -0.034 0.000 0.724 29 A CB 1.099 20.084 19.000 -0.026 0.000 1.267 29 A HN 0.553 nan 8.150 nan 0.000 0.418 30 L N 3.163 124.350 121.223 -0.060 0.000 2.343 30 L HA 0.645 4.985 4.340 -0.001 0.000 0.278 30 L C -1.111 175.725 176.870 -0.056 0.000 0.996 30 L CA -0.217 54.578 54.840 -0.075 0.000 0.831 30 L CB 0.875 42.858 42.059 -0.127 0.000 1.232 30 L HN 0.595 nan 8.230 nan 0.000 0.413 31 I N 6.068 126.611 120.570 -0.046 0.000 2.342 31 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 31 I C -0.602 175.490 176.117 -0.043 0.000 1.010 31 I CA -0.247 61.033 61.300 -0.034 0.000 1.308 31 I CB 1.077 39.060 38.000 -0.029 0.000 1.400 31 I HN 0.481 nan 8.210 nan 0.000 0.488 32 I N 5.829 126.377 120.570 -0.037 0.000 2.389 32 I HA 0.400 4.570 4.170 -0.001 0.000 0.288 32 I C 0.094 176.188 176.117 -0.038 0.000 0.999 32 I CA 0.231 61.504 61.300 -0.046 0.000 1.129 32 I CB 1.732 39.698 38.000 -0.057 0.000 1.288 32 I HN 0.507 nan 8.210 nan 0.000 0.444 33 S N 3.363 119.035 115.700 -0.045 0.000 2.697 33 S HA 0.691 5.160 4.470 -0.001 0.000 0.289 33 S C -1.536 173.033 174.600 -0.052 0.000 1.149 33 S CA -0.713 57.460 58.200 -0.046 0.000 0.850 33 S CB 1.324 64.498 63.200 -0.044 0.000 1.151 33 S HN 0.710 nan 8.310 nan 0.000 0.491 34 D N -0.053 120.317 120.400 -0.050 0.000 2.385 34 D HA 0.461 5.100 4.640 -0.001 0.000 0.254 34 D C 1.317 177.581 176.300 -0.061 0.000 1.053 34 D CA -0.126 53.836 54.000 -0.063 0.000 0.992 34 D CB 0.852 41.620 40.800 -0.052 0.000 1.145 34 D HN 0.382 nan 8.370 nan 0.000 0.523 35 S N 0.016 115.667 115.700 -0.080 0.000 2.383 35 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 35 S C 1.821 176.395 174.600 -0.045 0.000 1.030 35 S CA 0.839 58.997 58.200 -0.069 0.000 1.002 35 S CB -0.848 62.299 63.200 -0.088 0.000 0.829 35 S HN 0.590 nan 8.310 nan 0.000 0.467 36 I N 1.073 121.624 120.570 -0.033 0.000 2.333 36 I HA -0.049 4.120 4.170 -0.001 0.000 0.246 36 I C 2.408 178.517 176.117 -0.013 0.000 1.106 36 I CA 0.731 62.021 61.300 -0.017 0.000 1.411 36 I CB -0.421 37.580 38.000 0.002 0.000 1.082 36 I HN 0.196 nan 8.210 nan 0.000 0.420 37 V N 1.281 121.195 119.914 0.000 0.000 2.427 37 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 37 V C 2.728 178.821 176.094 -0.003 0.000 1.051 37 V CA 1.827 64.142 62.300 0.025 0.000 1.048 37 V CB -0.943 30.886 31.823 0.009 0.000 0.666 37 V HN 0.468 nan 8.190 nan 0.000 0.456 38 A N 0.500 123.307 122.820 -0.021 0.000 2.019 38 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 38 A C 2.136 179.705 177.584 -0.026 0.000 1.164 38 A CA 1.664 53.688 52.037 -0.022 0.000 0.644 38 A CB -0.709 18.273 19.000 -0.030 0.000 0.805 38 A HN 0.569 nan 8.150 nan 0.000 0.449 39 G N -1.767 107.009 108.800 -0.039 0.000 3.284 39 G HA2 0.407 4.367 3.960 -0.001 0.000 0.236 39 G HA3 0.407 4.367 3.960 -0.001 0.000 0.236 39 G C 0.870 175.720 174.900 -0.084 0.000 1.158 39 G CA 0.292 45.363 45.100 -0.047 0.000 0.774 39 G HN 0.387 nan 8.290 nan 0.000 0.545 40 L N -2.100 119.042 121.223 -0.135 0.000 2.753 40 L HA 0.333 4.672 4.340 -0.001 0.000 0.238 40 L C 1.356 177.970 176.870 -0.427 0.000 1.028 40 L CA 0.106 54.748 54.840 -0.330 0.000 0.966 40 L CB 0.562 42.337 42.059 -0.473 0.000 1.681 40 L HN 0.103 nan 8.230 nan 0.000 0.511 41 H N -0.945 118.158 119.070 0.054 0.000 3.233 41 H HA 0.235 4.790 4.556 -0.001 0.000 0.263 41 H C 1.474 176.863 175.328 0.102 0.000 1.168 41 H CA -0.071 56.042 56.048 0.108 0.000 1.159 41 H CB 1.454 31.214 29.762 -0.004 0.000 1.593 41 H HN 0.064 nan 8.280 nan 0.000 0.580 42 L N 2.365 123.662 121.223 0.123 0.000 2.072 42 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 42 L C -0.841 176.092 176.870 0.105 0.000 1.079 42 L CA 1.387 56.276 54.840 0.082 0.000 0.752 42 L CB -0.764 41.311 42.059 0.026 0.000 0.906 42 L HN 0.035 nan 8.230 nan 0.000 0.436 43 P HA -0.216 nan 4.420 nan 0.000 0.218 43 P C 1.260 178.643 177.300 0.139 0.000 1.149 43 P CA 1.318 64.476 63.100 0.096 0.000 0.817 43 P CB -0.206 31.543 31.700 0.082 0.000 0.785 44 Y N 0.094 120.463 120.300 0.115 0.000 2.224 44 Y HA -0.164 4.385 4.550 -0.001 0.000 0.289 44 Y C 2.070 178.041 175.900 0.119 0.000 1.146 44 Y CA 1.159 59.350 58.100 0.151 0.000 1.182 44 Y CB -0.646 38.000 38.460 0.311 0.000 0.983 44 Y HN -0.174 nan 8.280 nan 0.000 0.524 45 L N -0.488 120.879 121.223 0.238 0.000 2.127 45 L HA -0.038 4.301 4.340 -0.001 0.000 0.203 45 L C 1.912 178.779 176.870 -0.005 0.000 1.080 45 L CA 1.487 56.389 54.840 0.102 0.000 0.768 45 L CB -0.700 41.416 42.059 0.096 0.000 0.924 45 L HN 0.240 nan 8.230 nan 0.000 0.444 46 L N -0.528 120.699 121.223 0.008 0.000 2.201 46 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 46 L C 2.368 179.212 176.870 -0.043 0.000 1.105 46 L CA 1.126 55.955 54.840 -0.019 0.000 0.775 46 L CB -0.446 41.610 42.059 -0.005 0.000 0.913 46 L HN 0.354 nan 8.230 nan 0.000 0.440 47 E N 0.253 120.418 120.200 -0.058 0.000 2.274 47 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 47 E C 1.301 177.838 176.600 -0.105 0.000 0.996 47 E CA 0.612 56.965 56.400 -0.080 0.000 0.840 47 E CB 0.189 29.831 29.700 -0.095 0.000 0.772 47 E HN 0.520 nan 8.360 nan 0.000 0.491 48 R N 0.224 120.645 120.500 -0.130 0.000 2.662 48 R HA 0.275 4.614 4.340 -0.001 0.000 0.396 48 R C -0.357 175.867 176.300 -0.125 0.000 1.096 48 R CA -0.262 55.754 56.100 -0.140 0.000 1.081 48 R CB 0.043 30.227 30.300 -0.194 0.000 1.382 48 R HN -0.078 nan 8.270 nan 0.000 0.580 49 L N 1.492 122.657 121.223 -0.098 0.000 2.333 49 L HA 0.484 4.823 4.340 -0.001 0.000 0.280 49 L C -1.246 175.584 176.870 -0.067 0.000 1.004 49 L CA -0.408 54.379 54.840 -0.089 0.000 0.820 49 L CB 1.593 43.606 42.059 -0.077 0.000 1.247 49 L HN -0.038 nan 8.230 nan 0.000 0.416 50 K N 4.959 125.322 120.400 -0.063 0.000 2.463 50 K HA 0.879 5.198 4.320 -0.001 0.000 0.255 50 K C -1.094 175.482 176.600 -0.041 0.000 0.942 50 K CA -0.443 55.815 56.287 -0.048 0.000 0.814 50 K CB 1.964 34.436 32.500 -0.045 0.000 1.122 50 K HN 0.689 nan 8.250 nan 0.000 0.425 51 A N 2.047 124.846 122.820 -0.034 0.000 2.567 51 A HA 0.488 4.807 4.320 -0.001 0.000 0.289 51 A C 0.314 177.883 177.584 -0.025 0.000 1.177 51 A CA -0.543 51.477 52.037 -0.029 0.000 0.694 51 A CB 0.460 19.443 19.000 -0.028 0.000 1.292 51 A HN 0.434 nan 8.150 nan 0.000 0.425 52 L N 0.161 121.371 121.223 -0.022 0.000 2.017 52 L HA 0.121 4.460 4.340 -0.001 0.000 0.208 52 L C 0.984 177.843 176.870 -0.019 0.000 1.073 52 L CA 2.148 56.976 54.840 -0.020 0.000 0.745 52 L CB -0.078 41.969 42.059 -0.020 0.000 0.894 52 L HN 0.787 nan 8.230 nan 0.000 0.432 53 E N -1.381 118.807 120.200 -0.021 0.000 2.321 53 E HA 0.422 4.772 4.350 -0.001 0.000 0.281 53 E C -1.785 174.799 176.600 -0.026 0.000 0.910 53 E CA -0.371 56.017 56.400 -0.021 0.000 0.770 53 E CB 1.945 31.634 29.700 -0.018 0.000 1.225 53 E HN -0.260 nan 8.360 nan 0.000 0.417 54 V N 4.735 124.634 119.914 -0.026 0.000 2.407 54 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 54 V C -0.232 175.845 176.094 -0.029 0.000 1.018 54 V CA -0.603 61.679 62.300 -0.029 0.000 0.842 54 V CB 1.500 33.306 31.823 -0.029 0.000 0.996 54 V HN 0.600 nan 8.190 nan 0.000 0.426 55 R N 2.922 123.401 120.500 -0.035 0.000 2.750 55 R HA 0.818 5.157 4.340 -0.001 0.000 0.281 55 R C -1.550 174.726 176.300 -0.041 0.000 0.972 55 R CA -0.819 55.260 56.100 -0.035 0.000 0.912 55 R CB 2.787 33.065 30.300 -0.036 0.000 1.187 55 R HN 0.479 nan 8.270 nan 0.000 0.464 56 V N 1.399 121.291 119.914 -0.037 0.000 2.459 56 V HA 0.331 4.450 4.120 -0.001 0.000 0.295 56 V C -0.474 175.592 176.094 -0.046 0.000 1.029 56 V CA -0.798 61.478 62.300 -0.040 0.000 0.874 56 V CB 1.669 33.472 31.823 -0.032 0.000 0.985 56 V HN 0.839 nan 8.190 nan 0.000 0.438 57 C N 6.187 125.454 119.300 -0.055 0.000 2.319 57 C HA 0.781 5.240 4.460 -0.001 0.000 0.323 57 C C -0.330 174.623 174.990 -0.061 0.000 1.277 57 C CA -0.232 58.750 59.018 -0.061 0.000 1.517 57 C CB 0.343 28.037 27.740 -0.077 0.000 2.206 57 C HN 0.715 nan 8.230 nan 0.000 0.486 58 V N 8.284 128.162 119.914 -0.060 0.000 2.384 58 V HA 0.473 4.593 4.120 -0.001 0.000 0.287 58 V C 0.094 176.137 176.094 -0.084 0.000 1.020 58 V CA -0.404 61.856 62.300 -0.067 0.000 0.850 58 V CB 1.211 32.997 31.823 -0.061 0.000 0.987 58 V HN 0.707 nan 8.190 nan 0.000 0.436 59 I N 3.163 123.675 120.570 -0.096 0.000 2.577 59 I HA 0.413 4.582 4.170 -0.001 0.000 0.300 59 I C 0.482 176.467 176.117 -0.220 0.000 0.990 59 I CA -0.845 60.377 61.300 -0.131 0.000 1.283 59 I CB 1.312 39.261 38.000 -0.086 0.000 1.411 59 I HN 0.581 nan 8.210 nan 0.000 0.515 60 E N 1.872 121.816 120.200 -0.427 0.000 2.373 60 E HA 0.095 4.444 4.350 -0.001 0.000 0.267 60 E C 0.007 176.290 176.600 -0.529 0.000 1.032 60 E CA 0.039 56.058 56.400 -0.636 0.000 0.889 60 E CB 0.471 29.439 29.700 -1.219 0.000 0.984 60 E HN 0.493 nan 8.360 nan 0.000 0.425 61 S N 1.980 117.524 115.700 -0.260 0.000 2.549 61 S HA 0.544 5.013 4.470 -0.001 0.000 0.283 61 S C 0.103 174.746 174.600 0.071 0.000 1.320 61 S CA 0.574 58.730 58.200 -0.072 0.000 1.058 61 S CB -0.135 63.047 63.200 -0.030 0.000 0.882 61 S HN 0.701 nan 8.310 nan 0.000 0.498 62 G N 3.413 112.297 108.800 0.139 0.000 2.317 62 G HA2 0.072 4.031 3.960 -0.001 0.000 0.445 62 G HA3 0.072 4.031 3.960 -0.001 0.000 0.445 62 G C -0.226 174.774 174.900 0.167 0.000 1.486 62 G CA 0.002 45.222 45.100 0.200 0.000 0.991 62 G HN 0.609 nan 8.290 nan 0.000 0.660 63 E N 0.243 120.490 120.200 0.079 0.000 2.152 63 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 63 E C 2.373 178.961 176.600 -0.019 0.000 0.983 63 E CA 1.945 58.356 56.400 0.019 0.000 0.818 63 E CB -0.071 29.620 29.700 -0.015 0.000 0.758 63 E HN 0.628 nan 8.360 nan 0.000 0.467 64 K N -0.874 119.487 120.400 -0.065 0.000 2.362 64 K HA -0.144 4.176 4.320 -0.001 0.000 0.200 64 K C 0.859 177.289 176.600 -0.282 0.000 1.046 64 K CA 1.139 57.301 56.287 -0.208 0.000 0.952 64 K CB -0.296 32.018 32.500 -0.310 0.000 0.753 64 K HN 0.199 nan 8.250 nan 0.000 0.466 65 Y N 1.584 121.875 120.300 -0.015 0.000 2.466 65 Y HA 0.165 4.714 4.550 -0.002 0.000 0.272 65 Y C 0.598 176.502 175.900 0.008 0.000 1.169 65 Y CA -0.142 57.960 58.100 0.002 0.000 1.285 65 Y CB 0.439 38.903 38.460 0.006 0.000 1.078 65 Y HN -0.076 nan 8.280 nan 0.000 0.523 66 K N 2.874 123.330 120.400 0.093 0.000 2.278 66 K HA 0.069 4.388 4.320 -0.001 0.000 0.237 66 K C -0.816 175.809 176.600 0.042 0.000 1.229 66 K CA 0.012 56.330 56.287 0.053 0.000 1.155 66 K CB -0.711 31.794 32.500 0.008 0.000 1.590 66 K HN 0.448 nan 8.250 nan 0.000 0.290 67 N N 0.084 118.835 118.700 0.085 0.000 3.387 67 N HA 0.091 4.830 4.740 -0.001 0.000 0.322 67 N C 0.152 175.773 175.510 0.185 0.000 1.588 67 N CA -0.829 52.292 53.050 0.120 0.000 0.778 67 N CB -0.204 38.347 38.487 0.107 0.000 1.883 67 N HN 0.007 nan 8.380 nan 0.000 0.628 68 F N -0.227 119.781 119.950 0.096 0.000 2.206 68 F HA 0.016 4.541 4.527 -0.002 0.000 0.298 68 F C 2.300 178.166 175.800 0.110 0.000 1.090 68 F CA 1.476 59.540 58.000 0.106 0.000 1.323 68 F CB -0.317 38.741 39.000 0.096 0.000 1.028 68 F HN 0.683 nan 8.300 nan 0.000 0.492 69 H N -0.447 118.599 119.070 -0.041 0.000 2.352 69 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 69 H C 2.022 177.259 175.328 -0.150 0.000 1.097 69 H CA 1.895 57.871 56.048 -0.120 0.000 1.311 69 H CB -0.070 29.711 29.762 0.032 0.000 1.377 69 H HN 0.307 nan 8.280 nan 0.000 0.504 70 S N 0.476 116.187 115.700 0.019 0.000 2.395 70 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 70 S C 2.218 176.743 174.600 -0.125 0.000 1.027 70 S CA 0.615 58.803 58.200 -0.020 0.000 0.965 70 S CB -0.165 63.087 63.200 0.088 0.000 0.812 70 S HN 0.259 nan 8.310 nan 0.000 0.482 71 L N 2.145 123.285 121.223 -0.138 0.000 2.083 71 L HA -0.031 4.308 4.340 -0.001 0.000 0.209 71 L C 2.276 178.982 176.870 -0.273 0.000 1.083 71 L CA 1.754 56.506 54.840 -0.146 0.000 0.752 71 L CB -0.430 41.619 42.059 -0.018 0.000 0.899 71 L HN 0.285 nan 8.230 nan 0.000 0.433 72 E N -0.735 119.150 120.200 -0.525 0.000 2.110 72 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 72 E C 2.300 178.733 176.600 -0.279 0.000 0.988 72 E CA 0.962 57.058 56.400 -0.508 0.000 0.804 72 E CB 0.001 29.206 29.700 -0.824 0.000 0.745 72 E HN 0.479 nan 8.360 nan 0.000 0.458 73 R N -0.005 120.322 120.500 -0.288 0.000 2.092 73 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 73 R C 2.450 178.666 176.300 -0.139 0.000 1.119 73 R CA 1.239 57.223 56.100 -0.194 0.000 0.970 73 R CB -0.218 29.967 30.300 -0.192 0.000 0.864 73 R HN 0.282 nan 8.270 nan 0.000 0.440 74 I N 0.791 121.271 120.570 -0.150 0.000 2.252 74 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 74 I C 2.133 178.134 176.117 -0.195 0.000 1.102 74 I CA 1.259 62.466 61.300 -0.156 0.000 1.385 74 I CB -0.207 37.702 38.000 -0.151 0.000 1.064 74 I HN 0.116 nan 8.210 nan 0.000 0.414 75 L N 0.297 121.427 121.223 -0.156 0.000 2.056 75 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 75 L C 2.288 179.182 176.870 0.040 0.000 1.078 75 L CA 1.138 55.910 54.840 -0.114 0.000 0.749 75 L CB -0.724 41.373 42.059 0.063 0.000 0.901 75 L HN 0.279 nan 8.230 nan 0.000 0.433 76 N N 0.169 118.934 118.700 0.110 0.000 2.166 76 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 76 N C 1.558 177.131 175.510 0.105 0.000 1.019 76 N CA 1.105 54.270 53.050 0.192 0.000 0.856 76 N CB -0.474 38.050 38.487 0.060 0.000 0.993 76 N HN 0.376 nan 8.380 nan 0.000 0.426 77 N N 0.701 119.390 118.700 -0.019 0.000 2.223 77 N HA -0.063 4.677 4.740 -0.001 0.000 0.185 77 N C 1.492 176.945 175.510 -0.094 0.000 1.016 77 N CA 0.943 53.962 53.050 -0.052 0.000 0.863 77 N CB 0.045 38.481 38.487 -0.085 0.000 0.983 77 N HN 0.227 nan 8.380 nan 0.000 0.429 78 A N 0.434 123.118 122.820 -0.228 0.000 1.968 78 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 78 A C 1.717 179.192 177.584 -0.181 0.000 1.169 78 A CA 0.809 52.592 52.037 -0.424 0.000 0.638 78 A CB -0.516 17.826 19.000 -1.097 0.000 0.812 78 A HN 0.124 nan 8.150 nan 0.000 0.446 79 F N 0.360 120.362 119.950 0.087 0.000 2.259 79 F HA -0.025 4.502 4.527 0.001 0.000 0.298 79 F C 2.424 178.284 175.800 0.100 0.000 1.088 79 F CA 1.204 59.325 58.000 0.203 0.000 1.358 79 F CB -0.110 39.002 39.000 0.186 0.000 1.040 79 F HN 0.188 nan 8.300 nan 0.000 0.505 80 E N 0.213 120.543 120.200 0.216 0.000 2.106 80 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 80 E C 2.051 178.700 176.600 0.081 0.000 0.984 80 E CA 1.420 57.892 56.400 0.120 0.000 0.806 80 E CB -0.426 29.314 29.700 0.066 0.000 0.750 80 E HN 0.507 nan 8.360 nan 0.000 0.458 81 M N -0.967 118.666 119.600 0.054 0.000 2.494 81 M HA 0.194 4.673 4.480 -0.001 0.000 0.232 81 M C -0.392 175.933 176.300 0.042 0.000 1.137 81 M CA 0.229 55.546 55.300 0.028 0.000 1.012 81 M CB 0.200 32.794 32.600 -0.010 0.000 1.567 81 M HN -0.226 nan 8.290 nan 0.000 0.486 82 Q N 2.057 121.915 119.800 0.096 0.000 2.457 82 Q HA -0.085 4.254 4.340 -0.001 0.000 0.333 82 Q C -1.217 174.815 176.000 0.054 0.000 1.448 82 Q CA 0.256 56.130 55.803 0.118 0.000 0.891 82 Q CB -1.723 27.070 28.738 0.091 0.000 1.142 82 Q HN 0.669 nan 8.270 nan 0.000 0.375 83 L N 1.548 122.806 121.223 0.058 0.000 2.350 83 L HA 0.355 4.694 4.340 -0.001 0.000 0.275 83 L C 0.879 177.642 176.870 -0.178 0.000 1.099 83 L CA -0.400 54.432 54.840 -0.012 0.000 0.808 83 L CB 0.640 42.662 42.059 -0.061 0.000 1.149 83 L HN 0.457 nan 8.230 nan 0.000 0.442 84 N N 1.218 119.699 118.700 -0.367 0.000 3.061 84 N HA 0.316 5.055 4.740 -0.001 0.000 0.346 84 N C 0.490 175.596 175.510 -0.674 0.000 1.392 84 N CA -1.003 51.495 53.050 -0.921 0.000 0.762 84 N CB 0.270 38.448 38.487 -0.516 0.000 1.367 84 N HN 0.437 nan 8.380 nan 0.000 0.607 85 R N -1.406 118.713 120.500 -0.634 0.000 2.237 85 R HA 0.037 4.376 4.340 -0.001 0.000 0.219 85 R C 0.390 176.493 176.300 -0.328 0.000 1.080 85 R CA 1.020 56.899 56.100 -0.368 0.000 0.995 85 R CB -0.617 29.501 30.300 -0.303 0.000 0.875 85 R HN 0.551 nan 8.270 nan 0.000 0.462 86 H N 0.350 119.368 119.070 -0.088 0.000 2.562 86 H HA 0.258 4.813 4.556 -0.002 0.000 0.267 86 H C 0.427 175.737 175.328 -0.030 0.000 0.959 86 H CA 0.136 56.160 56.048 -0.040 0.000 1.204 86 H CB 0.371 30.108 29.762 -0.042 0.000 1.430 86 H HN 0.105 nan 8.280 nan 0.000 0.545 87 S N 0.963 116.684 115.700 0.035 0.000 2.617 87 S HA 0.259 4.728 4.470 -0.001 0.000 0.259 87 S C 0.184 174.801 174.600 0.028 0.000 1.301 87 S CA -0.441 57.768 58.200 0.015 0.000 0.984 87 S CB 1.043 64.225 63.200 -0.030 0.000 0.954 87 S HN 0.151 nan 8.310 nan 0.000 0.572 88 L N 1.004 122.235 121.223 0.014 0.000 2.370 88 L HA 0.635 4.974 4.340 -0.001 0.000 0.266 88 L C -1.155 175.723 176.870 0.014 0.000 1.002 88 L CA -0.295 54.568 54.840 0.038 0.000 0.818 88 L CB 1.579 43.661 42.059 0.038 0.000 1.325 88 L HN 0.630 nan 8.230 nan 0.000 0.418 89 M N 4.825 124.464 119.600 0.066 0.000 2.436 89 M HA 0.525 5.004 4.480 -0.001 0.000 0.331 89 M C -1.237 175.136 176.300 0.123 0.000 1.135 89 M CA -0.421 54.908 55.300 0.049 0.000 0.987 89 M CB 2.050 34.661 32.600 0.018 0.000 1.687 89 M HN 0.411 nan 8.290 nan 0.000 0.445 90 I N 2.052 122.664 120.570 0.070 0.000 2.389 90 I HA 0.490 4.660 4.170 -0.001 0.000 0.288 90 I C -0.244 175.921 176.117 0.080 0.000 0.999 90 I CA -0.644 60.704 61.300 0.080 0.000 1.129 90 I CB 1.888 39.902 38.000 0.023 0.000 1.288 90 I HN 0.710 nan 8.210 nan 0.000 0.444 91 A N 7.252 130.155 122.820 0.138 0.000 2.253 91 A HA 0.649 4.968 4.320 -0.001 0.000 0.316 91 A C -0.823 176.785 177.584 0.041 0.000 1.327 91 A CA -0.318 51.782 52.037 0.104 0.000 0.917 91 A CB 0.425 19.542 19.000 0.196 0.000 1.162 91 A HN 0.629 nan 8.150 nan 0.000 0.535 92 L N 3.800 125.013 121.223 -0.016 0.000 2.356 92 L HA 0.726 5.065 4.340 -0.001 0.000 0.264 92 L C 0.289 177.101 176.870 -0.098 0.000 1.029 92 L CA 0.957 55.743 54.840 -0.090 0.000 0.897 92 L CB 0.702 42.695 42.059 -0.110 0.000 1.256 92 L HN 0.995 nan 8.230 nan 0.000 0.444 93 G N 1.520 110.267 108.800 -0.090 0.000 2.335 93 G HA2 0.423 4.382 3.960 -0.001 0.000 0.291 93 G HA3 0.423 4.382 3.960 -0.001 0.000 0.291 93 G C -0.433 174.449 174.900 -0.030 0.000 1.261 93 G CA -0.183 44.880 45.100 -0.062 0.000 0.871 93 G HN 0.679 nan 8.290 nan 0.000 0.491 94 G N -1.045 107.751 108.800 -0.008 0.000 2.485 94 G HA2 0.482 4.442 3.960 -0.001 0.000 0.260 94 G HA3 0.482 4.442 3.960 -0.001 0.000 0.260 94 G C 1.425 176.332 174.900 0.010 0.000 1.459 94 G CA 0.753 45.858 45.100 0.008 0.000 1.060 94 G HN 1.615 nan 8.290 nan 0.000 0.546 95 G N -1.553 107.250 108.800 0.005 0.000 2.448 95 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.218 95 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.218 95 G C 1.579 176.471 174.900 -0.013 0.000 1.135 95 G CA 1.136 46.233 45.100 -0.005 0.000 0.784 95 G HN 0.369 nan 8.290 nan 0.000 0.543 96 V N 1.529 121.437 119.914 -0.009 0.000 2.358 96 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 96 V C 2.745 178.838 176.094 -0.003 0.000 1.047 96 V CA 1.023 63.318 62.300 -0.007 0.000 1.035 96 V CB -0.265 31.563 31.823 0.009 0.000 0.658 96 V HN 0.263 nan 8.190 nan 0.000 0.452 97 I N 1.252 121.822 120.570 0.000 0.000 2.202 97 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 97 I C 2.799 178.917 176.117 0.001 0.000 1.091 97 I CA 2.102 63.400 61.300 -0.003 0.000 1.368 97 I CB -1.646 36.350 38.000 -0.007 0.000 1.058 97 I HN 0.525 nan 8.210 nan 0.000 0.410 98 S N 0.904 116.619 115.700 0.025 0.000 2.383 98 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 98 S C 1.590 176.190 174.600 -0.001 0.000 1.030 98 S CA 1.518 59.757 58.200 0.066 0.000 1.002 98 S CB -0.555 62.711 63.200 0.109 0.000 0.829 98 S HN 0.347 nan 8.310 nan 0.000 0.467 99 D N 1.221 121.611 120.400 -0.018 0.000 2.149 99 D HA 0.094 4.733 4.640 -0.001 0.000 0.201 99 D C 2.005 178.283 176.300 -0.037 0.000 0.972 99 D CA 1.085 55.058 54.000 -0.046 0.000 0.835 99 D CB -0.292 40.472 40.800 -0.060 0.000 0.966 99 D HN 0.431 nan 8.370 nan 0.000 0.476 100 M N -0.224 119.362 119.600 -0.024 0.000 2.123 100 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 100 M C 2.143 178.408 176.300 -0.058 0.000 1.069 100 M CA 0.790 56.093 55.300 0.005 0.000 1.133 100 M CB 0.014 32.615 32.600 0.001 0.000 1.356 100 M HN -0.090 nan 8.290 nan 0.000 0.415 101 V N 0.173 120.014 119.914 -0.121 0.000 2.358 101 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 101 V C 2.574 178.390 176.094 -0.463 0.000 1.047 101 V CA 2.134 64.308 62.300 -0.210 0.000 1.035 101 V CB -1.635 30.120 31.823 -0.113 0.000 0.658 101 V HN 0.622 nan 8.190 nan 0.000 0.452 102 G N -0.967 107.437 108.800 -0.659 0.000 2.422 102 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 102 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 102 G C 1.527 176.183 174.900 -0.406 0.000 1.146 102 G CA 0.906 45.393 45.100 -1.022 0.000 0.769 102 G HN 0.484 nan 8.290 nan 0.000 0.547 103 F N 2.212 121.959 119.950 -0.339 0.000 2.293 103 F HA 0.332 4.858 4.527 -0.001 0.000 0.297 103 F C 2.614 178.289 175.800 -0.209 0.000 1.089 103 F CA 0.596 58.460 58.000 -0.227 0.000 1.377 103 F CB -0.246 38.667 39.000 -0.145 0.000 1.051 103 F HN 0.204 nan 8.300 nan 0.000 0.511 104 A N -0.218 122.417 122.820 -0.308 0.000 1.930 104 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 104 A C 2.348 179.748 177.584 -0.307 0.000 1.175 104 A CA 1.826 53.660 52.037 -0.338 0.000 0.627 104 A CB -1.265 17.594 19.000 -0.234 0.000 0.815 104 A HN 0.458 nan 8.150 nan 0.000 0.443 105 S N 0.425 115.928 115.700 -0.329 0.000 2.428 105 S HA -0.135 4.334 4.470 -0.001 0.000 0.230 105 S C 2.028 176.395 174.600 -0.388 0.000 1.014 105 S CA 1.467 59.517 58.200 -0.251 0.000 0.957 105 S CB -0.758 62.351 63.200 -0.151 0.000 0.784 105 S HN 0.852 nan 8.310 nan 0.000 0.499 106 S N 2.706 118.013 115.700 -0.655 0.000 2.428 106 S HA 0.040 4.510 4.470 -0.001 0.000 0.230 106 S C 1.918 176.323 174.600 -0.325 0.000 1.014 106 S CA 0.706 58.480 58.200 -0.711 0.000 0.957 106 S CB -0.912 61.970 63.200 -0.529 0.000 0.784 106 S HN 0.853 nan 8.310 nan 0.000 0.499 107 I N -3.333 117.041 120.570 -0.326 0.000 3.708 107 I HA 0.394 4.564 4.170 -0.001 0.000 0.302 107 I C 0.629 176.684 176.117 -0.104 0.000 1.255 107 I CA -0.571 60.588 61.300 -0.236 0.000 1.362 107 I CB -0.305 37.469 38.000 -0.378 0.000 1.100 107 I HN 0.097 nan 8.210 nan 0.000 0.434 108 Y N 2.878 123.062 120.300 -0.192 0.000 2.537 108 Y HA 0.197 4.746 4.550 -0.002 0.000 0.339 108 Y C 0.018 175.962 175.900 0.073 0.000 1.066 108 Y CA -0.365 57.675 58.100 -0.100 0.000 1.357 108 Y CB -0.187 38.175 38.460 -0.164 0.000 1.175 108 Y HN 0.189 nan 8.280 nan 0.000 0.525 109 F N 4.688 124.327 119.950 -0.520 0.000 3.090 109 F HA -0.398 4.127 4.527 -0.002 0.000 0.282 109 F C 0.933 176.632 175.800 -0.168 0.000 0.923 109 F CA 1.316 59.108 58.000 -0.346 0.000 0.977 109 F CB -1.108 37.665 39.000 -0.378 0.000 0.954 109 F HN 0.752 nan 8.300 nan 0.000 0.695 110 R N -1.904 118.566 120.500 -0.049 0.000 3.875 110 R HA -0.115 4.225 4.340 -0.001 0.000 0.321 110 R C 0.652 176.958 176.300 0.010 0.000 1.196 110 R CA 0.853 56.937 56.100 -0.027 0.000 0.868 110 R CB -1.870 28.416 30.300 -0.023 0.000 1.333 110 R HN 1.510 nan 8.270 nan 0.000 0.522 111 G N 0.359 109.168 108.800 0.015 0.000 3.305 111 G HA2 0.154 4.113 3.960 -0.001 0.000 0.649 111 G HA3 0.154 4.113 3.960 -0.001 0.000 0.649 111 G C -0.355 174.613 174.900 0.113 0.000 1.255 111 G CA -0.434 44.690 45.100 0.040 0.000 1.137 111 G HN 0.372 nan 8.290 nan 0.000 0.535 112 I N -1.189 119.463 120.570 0.136 0.000 3.002 112 I HA 0.783 4.952 4.170 -0.001 0.000 0.310 112 I C -0.565 175.730 176.117 0.296 0.000 1.087 112 I CA -1.489 59.914 61.300 0.172 0.000 1.017 112 I CB 2.040 40.125 38.000 0.141 0.000 1.226 112 I HN 0.200 nan 8.210 nan 0.000 0.443 113 D N 3.213 123.744 120.400 0.218 0.000 2.414 113 D HA 0.332 4.972 4.640 -0.001 0.000 0.242 113 D C -0.824 175.647 176.300 0.284 0.000 1.129 113 D CA 0.700 54.829 54.000 0.215 0.000 0.885 113 D CB 1.162 42.027 40.800 0.107 0.000 1.198 113 D HN 0.520 nan 8.370 nan 0.000 0.437 114 F N 0.177 120.176 119.950 0.082 0.000 2.569 114 F HA 0.573 5.099 4.527 -0.001 0.000 0.312 114 F C -1.499 174.320 175.800 0.032 0.000 1.109 114 F CA -1.152 56.883 58.000 0.057 0.000 0.919 114 F CB 0.929 39.980 39.000 0.084 0.000 1.211 114 F HN 0.140 nan 8.300 nan 0.000 0.446 115 I N 3.986 124.480 120.570 -0.127 0.000 2.339 115 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 115 I C -0.692 175.381 176.117 -0.074 0.000 0.994 115 I CA -0.641 60.559 61.300 -0.166 0.000 1.191 115 I CB 1.368 39.399 38.000 0.052 0.000 1.343 115 I HN 0.628 nan 8.210 nan 0.000 0.458 116 N N 7.872 126.467 118.700 -0.175 0.000 2.426 116 N HA 0.445 5.184 4.740 -0.001 0.000 0.257 116 N C -0.986 174.596 175.510 0.121 0.000 1.002 116 N CA -0.222 52.852 53.050 0.040 0.000 0.942 116 N CB 0.773 39.283 38.487 0.038 0.000 1.112 116 N HN 0.433 nan 8.380 nan 0.000 0.499 117 I N 5.454 126.099 120.570 0.126 0.000 2.503 117 I HA 0.308 4.478 4.170 -0.001 0.000 0.277 117 I C -2.126 174.020 176.117 0.048 0.000 1.078 117 I CA -1.908 59.477 61.300 0.141 0.000 1.184 117 I CB 1.552 39.623 38.000 0.118 0.000 1.353 117 I HN 0.316 nan 8.210 nan 0.000 0.490 118 P HA 0.108 nan 4.420 nan 0.000 0.271 118 P C 0.588 177.908 177.300 0.033 0.000 1.216 118 P CA -0.039 63.091 63.100 0.051 0.000 0.776 118 P CB 1.339 33.089 31.700 0.082 0.000 0.881 119 T N -1.892 112.640 114.554 -0.036 0.000 3.000 119 T HA 0.066 4.415 4.350 -0.001 0.000 0.248 119 T C 0.843 175.580 174.700 0.062 0.000 1.034 119 T CA 0.296 62.365 62.100 -0.052 0.000 1.060 119 T CB -0.765 67.974 68.868 -0.215 0.000 0.983 119 T HN 0.497 nan 8.240 nan 0.000 0.482 120 T N 0.742 115.329 114.554 0.054 0.000 2.899 120 T HA 0.530 4.879 4.350 -0.001 0.000 0.284 120 T C 1.046 175.785 174.700 0.064 0.000 1.004 120 T CA -0.780 61.365 62.100 0.075 0.000 1.043 120 T CB 1.375 70.275 68.868 0.053 0.000 1.013 120 T HN 0.009 nan 8.240 nan 0.000 0.518 121 L N 1.726 122.975 121.223 0.043 0.000 2.141 121 L HA 0.064 4.403 4.340 -0.001 0.000 0.209 121 L C 2.205 179.043 176.870 -0.055 0.000 1.094 121 L CA 1.238 56.052 54.840 -0.044 0.000 0.763 121 L CB -0.802 41.100 42.059 -0.262 0.000 0.908 121 L HN 0.752 nan 8.230 nan 0.000 0.437 122 L N -0.434 120.769 121.223 -0.035 0.000 2.046 122 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 122 L C 2.356 179.226 176.870 0.001 0.000 1.077 122 L CA 2.208 57.038 54.840 -0.016 0.000 0.747 122 L CB -1.123 40.939 42.059 0.005 0.000 0.896 122 L HN 0.378 nan 8.230 nan 0.000 0.432 123 A N -0.839 121.989 122.820 0.014 0.000 2.014 123 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 123 A C 2.059 179.665 177.584 0.037 0.000 1.163 123 A CA 0.967 53.019 52.037 0.025 0.000 0.652 123 A CB -0.331 18.688 19.000 0.030 0.000 0.808 123 A HN 0.653 nan 8.150 nan 0.000 0.449 124 Q N -0.546 119.278 119.800 0.039 0.000 2.311 124 Q HA -0.054 4.285 4.340 -0.001 0.000 0.203 124 Q C 1.865 177.881 176.000 0.027 0.000 0.954 124 Q CA 1.601 57.434 55.803 0.050 0.000 0.885 124 Q CB -0.015 28.762 28.738 0.065 0.000 0.963 124 Q HN 0.738 nan 8.270 nan 0.000 0.471 125 V N -4.087 115.830 119.914 0.005 0.000 3.621 125 V HA 0.145 4.264 4.120 -0.001 0.000 0.263 125 V C 0.860 176.948 176.094 -0.010 0.000 1.272 125 V CA 0.992 63.284 62.300 -0.012 0.000 1.080 125 V CB 0.673 32.476 31.823 -0.032 0.000 0.816 125 V HN 0.012 nan 8.190 nan 0.000 0.451 126 D N 0.366 120.768 120.400 0.004 0.000 2.760 126 D HA 0.358 4.997 4.640 -0.001 0.000 0.285 126 D C 1.956 178.264 176.300 0.014 0.000 1.178 126 D CA 1.170 55.175 54.000 0.008 0.000 1.031 126 D CB 0.656 41.469 40.800 0.023 0.000 1.544 126 D HN 0.310 nan 8.370 nan 0.000 0.468 127 A N 0.465 123.295 122.820 0.017 0.000 2.016 127 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 127 A C 2.141 179.755 177.584 0.050 0.000 1.162 127 A CA 1.975 54.025 52.037 0.022 0.000 0.662 127 A CB -0.536 18.471 19.000 0.013 0.000 0.812 127 A HN 0.330 nan 8.150 nan 0.000 0.450 128 S N -0.456 115.278 115.700 0.056 0.000 2.345 128 S HA 0.003 4.472 4.470 -0.001 0.000 0.220 128 S C 0.706 175.359 174.600 0.089 0.000 1.031 128 S CA 0.959 59.203 58.200 0.074 0.000 0.996 128 S CB -0.939 62.305 63.200 0.074 0.000 0.882 128 S HN 0.198 nan 8.310 nan 0.000 0.445 129 V N 1.793 121.761 119.914 0.090 0.000 2.407 129 V HA 0.692 4.811 4.120 -0.001 0.000 0.278 129 V C 1.140 177.292 176.094 0.097 0.000 1.037 129 V CA 0.278 62.655 62.300 0.129 0.000 0.900 129 V CB 0.355 32.218 31.823 0.067 0.000 0.983 129 V HN 0.766 nan 8.190 nan 0.000 0.459 130 G N 2.690 111.575 108.800 0.141 0.000 3.876 130 G HA2 0.291 4.250 3.960 -0.001 0.000 0.203 130 G HA3 0.291 4.250 3.960 -0.001 0.000 0.203 130 G C 0.922 175.935 174.900 0.189 0.000 1.162 130 G CA 0.420 45.598 45.100 0.130 0.000 0.903 130 G HN 1.852 nan 8.290 nan 0.000 0.390 131 G N 0.141 109.035 108.800 0.157 0.000 2.194 131 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.236 131 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.236 131 G C 0.251 175.204 174.900 0.089 0.000 0.987 131 G CA 0.854 46.064 45.100 0.182 0.000 0.635 131 G HN 0.815 nan 8.290 nan 0.000 0.520 132 K N 2.221 122.606 120.400 -0.025 0.000 2.378 132 K HA 0.447 4.766 4.320 -0.001 0.000 0.288 132 K C 0.619 177.117 176.600 -0.170 0.000 1.057 132 K CA 0.896 57.026 56.287 -0.262 0.000 0.971 132 K CB 0.549 32.918 32.500 -0.219 0.000 0.975 132 K HN 0.469 nan 8.250 nan 0.000 0.475 133 T N -0.691 113.730 114.554 -0.221 0.000 2.916 133 T HA 0.858 5.207 4.350 -0.001 0.000 0.292 133 T C 0.152 174.688 174.700 -0.273 0.000 1.064 133 T CA -0.667 61.344 62.100 -0.149 0.000 1.011 133 T CB 2.298 71.144 68.868 -0.037 0.000 1.152 133 T HN 0.688 nan 8.240 nan 0.000 0.510 134 G N 0.158 108.800 108.800 -0.264 0.000 2.341 134 G HA2 0.462 4.421 3.960 -0.001 0.000 0.293 134 G HA3 0.462 4.421 3.960 -0.001 0.000 0.293 134 G C -1.626 173.118 174.900 -0.260 0.000 1.298 134 G CA -0.419 44.395 45.100 -0.477 0.000 0.868 134 G HN 1.428 nan 8.290 nan 0.000 0.540 135 I N -2.632 117.777 120.570 -0.267 0.000 3.145 135 I HA 0.727 4.896 4.170 -0.001 0.000 0.313 135 I C -0.895 175.171 176.117 -0.086 0.000 1.122 135 I CA -1.502 59.743 61.300 -0.092 0.000 0.987 135 I CB 2.311 40.332 38.000 0.036 0.000 1.236 135 I HN 0.303 nan 8.210 nan 0.000 0.453 136 N N 1.669 120.344 118.700 -0.042 0.000 2.509 136 N HA 0.572 5.311 4.740 -0.001 0.000 0.287 136 N C -0.603 174.904 175.510 -0.005 0.000 1.121 136 N CA -0.302 52.721 53.050 -0.045 0.000 0.977 136 N CB 1.669 40.114 38.487 -0.071 0.000 1.167 136 N HN 0.861 nan 8.380 nan 0.000 0.476 137 T N -2.678 111.877 114.554 0.002 0.000 2.916 137 T HA 0.459 4.808 4.350 -0.001 0.000 0.292 137 T C -2.074 172.634 174.700 0.015 0.000 1.064 137 T CA -1.801 60.324 62.100 0.042 0.000 1.011 137 T CB 1.908 70.836 68.868 0.099 0.000 1.152 137 T HN 0.063 nan 8.240 nan 0.000 0.510 138 P HA -0.038 nan 4.420 nan 0.000 0.220 138 P C 0.435 177.608 177.300 -0.210 0.000 1.144 138 P CA 1.023 64.034 63.100 -0.147 0.000 0.800 138 P CB -0.198 31.357 31.700 -0.241 0.000 0.772 139 Y N -1.266 119.021 120.300 -0.022 0.000 2.517 139 Y HA 0.332 4.881 4.550 -0.002 0.000 0.281 139 Y C 1.662 177.558 175.900 -0.008 0.000 1.125 139 Y CA 0.857 58.948 58.100 -0.014 0.000 1.283 139 Y CB 0.098 38.548 38.460 -0.018 0.000 1.042 139 Y HN -0.064 nan 8.280 nan 0.000 0.547 140 G N -0.510 108.352 108.800 0.103 0.000 2.337 140 G HA2 0.135 4.094 3.960 -0.001 0.000 0.298 140 G HA3 0.135 4.094 3.960 -0.001 0.000 0.298 140 G C -1.624 173.278 174.900 0.003 0.000 1.335 140 G CA -1.283 43.850 45.100 0.056 0.000 0.875 140 G HN -0.135 nan 8.290 nan 0.000 0.579 141 K N 0.986 121.376 120.400 -0.017 0.000 2.174 141 K HA 0.384 4.704 4.320 -0.001 0.000 0.275 141 K C 0.193 176.760 176.600 -0.055 0.000 1.015 141 K CA -0.486 55.766 56.287 -0.058 0.000 0.933 141 K CB 0.538 32.987 32.500 -0.084 0.000 1.025 141 K HN 0.533 nan 8.250 nan 0.000 0.463 142 N N 1.936 120.582 118.700 -0.090 0.000 2.721 142 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 142 N C 0.108 175.539 175.510 -0.132 0.000 1.072 142 N CA 0.651 53.624 53.050 -0.128 0.000 0.710 142 N CB -1.133 37.283 38.487 -0.119 0.000 0.993 142 N HN 0.566 nan 8.380 nan 0.000 0.547 143 L N -1.104 120.053 121.223 -0.111 0.000 2.513 143 L HA 0.209 4.548 4.340 -0.001 0.000 0.222 143 L C 0.521 177.310 176.870 -0.134 0.000 1.096 143 L CA 0.519 55.301 54.840 -0.097 0.000 0.857 143 L CB 0.219 42.250 42.059 -0.046 0.000 1.026 143 L HN 0.089 nan 8.230 nan 0.000 0.469 144 I N 0.787 121.243 120.570 -0.191 0.000 2.382 144 I HA 0.585 4.754 4.170 -0.001 0.000 0.285 144 I C 0.346 176.083 176.117 -0.632 0.000 1.007 144 I CA -0.042 61.095 61.300 -0.272 0.000 1.142 144 I CB 0.634 38.547 38.000 -0.146 0.000 1.289 144 I HN 0.007 nan 8.210 nan 0.000 0.453 145 G N 4.251 112.641 108.800 -0.683 0.000 2.570 145 G HA2 0.726 4.685 3.960 -0.001 0.000 0.310 145 G HA3 0.726 4.685 3.960 -0.001 0.000 0.310 145 G C -1.388 173.279 174.900 -0.388 0.000 1.266 145 G CA -0.202 44.302 45.100 -0.993 0.000 0.825 145 G HN 0.612 nan 8.290 nan 0.000 0.483 146 S N -1.550 114.034 115.700 -0.193 0.000 2.588 146 S HA 0.682 5.152 4.470 -0.001 0.000 0.269 146 S C -1.751 172.798 174.600 -0.085 0.000 1.157 146 S CA -0.794 57.429 58.200 0.038 0.000 0.824 146 S CB 1.551 64.925 63.200 0.291 0.000 1.126 146 S HN 0.654 nan 8.310 nan 0.000 0.464 147 F N 1.912 121.936 119.950 0.123 0.000 2.335 147 F HA 0.451 4.977 4.527 -0.001 0.000 0.365 147 F C 0.424 176.345 175.800 0.201 0.000 1.122 147 F CA 0.002 58.077 58.000 0.126 0.000 1.151 147 F CB 0.560 39.611 39.000 0.085 0.000 1.282 147 F HN 0.777 nan 8.300 nan 0.000 0.513 148 H N 2.859 122.051 119.070 0.203 0.000 2.800 148 H HA 0.333 4.888 4.556 -0.001 0.000 0.322 148 H C -0.727 174.744 175.328 0.239 0.000 0.979 148 H CA -0.686 55.481 56.048 0.197 0.000 1.277 148 H CB 0.738 30.582 29.762 0.137 0.000 1.484 148 H HN 0.365 nan 8.280 nan 0.000 0.512 149 Q N 5.975 125.697 119.800 -0.130 0.000 2.286 149 Q HA 0.231 4.570 4.340 -0.001 0.000 0.257 149 Q C -2.215 173.533 176.000 -0.419 0.000 0.941 149 Q CA -1.930 53.754 55.803 -0.198 0.000 0.912 149 Q CB 1.108 29.797 28.738 -0.082 0.000 1.192 149 Q HN 0.604 nan 8.270 nan 0.000 0.410 150 P HA 0.064 nan 4.420 nan 0.000 0.274 150 P C 0.285 177.177 177.300 -0.680 0.000 1.237 150 P CA -0.218 62.293 63.100 -0.982 0.000 0.793 150 P CB 1.278 32.273 31.700 -1.175 0.000 0.977 151 K N 0.799 120.927 120.400 -0.453 0.000 2.062 151 K HA 0.088 4.407 4.320 -0.001 0.000 0.205 151 K C 0.319 176.882 176.600 -0.060 0.000 1.051 151 K CA 1.013 57.201 56.287 -0.166 0.000 0.941 151 K CB -0.015 32.442 32.500 -0.071 0.000 0.719 151 K HN 0.639 nan 8.250 nan 0.000 0.440 152 A N 0.195 122.951 122.820 -0.107 0.000 2.566 152 A HA 0.496 4.815 4.320 -0.001 0.000 0.297 152 A C -1.558 176.000 177.584 -0.043 0.000 1.059 152 A CA -0.788 51.269 52.037 0.032 0.000 0.691 152 A CB 1.935 21.013 19.000 0.130 0.000 1.282 152 A HN -0.057 nan 8.150 nan 0.000 0.401 153 V N 1.809 121.719 119.914 -0.007 0.000 2.459 153 V HA 0.504 4.623 4.120 -0.001 0.000 0.295 153 V C -1.343 174.741 176.094 -0.016 0.000 1.029 153 V CA -0.336 61.980 62.300 0.026 0.000 0.874 153 V CB 1.140 33.014 31.823 0.085 0.000 0.985 153 V HN 0.747 nan 8.190 nan 0.000 0.438 154 Y N 4.445 124.873 120.300 0.213 0.000 2.345 154 Y HA 0.613 5.163 4.550 -0.001 0.000 0.331 154 Y C 0.193 176.227 175.900 0.222 0.000 0.959 154 Y CA -0.585 57.663 58.100 0.247 0.000 1.204 154 Y CB 1.740 40.311 38.460 0.185 0.000 1.135 154 Y HN 0.492 nan 8.280 nan 0.000 0.477 155 M N 3.931 123.719 119.600 0.314 0.000 2.047 155 M HA 0.257 4.737 4.480 -0.001 0.000 0.342 155 M C -1.248 175.174 176.300 0.204 0.000 1.058 155 M CA -0.279 55.166 55.300 0.241 0.000 0.991 155 M CB 0.926 33.625 32.600 0.165 0.000 1.474 155 M HN 0.505 nan 8.290 nan 0.000 0.419 156 D N 2.925 123.433 120.400 0.179 0.000 2.391 156 D HA 0.299 4.938 4.640 -0.001 0.000 0.245 156 D C 0.147 176.369 176.300 -0.131 0.000 1.069 156 D CA -0.466 53.497 54.000 -0.062 0.000 0.831 156 D CB 1.941 42.503 40.800 -0.396 0.000 1.204 156 D HN 0.449 nan 8.370 nan 0.000 0.503 157 L N 3.044 124.206 121.223 -0.101 0.000 2.552 157 L HA 0.094 4.433 4.340 -0.001 0.000 0.227 157 L C 2.264 179.047 176.870 -0.145 0.000 1.146 157 L CA 0.687 55.496 54.840 -0.053 0.000 0.858 157 L CB -0.314 41.747 42.059 0.004 0.000 0.969 157 L HN 0.550 nan 8.230 nan 0.000 0.451 158 A N -0.942 121.661 122.820 -0.360 0.000 2.015 158 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 158 A C 1.884 179.220 177.584 -0.414 0.000 1.163 158 A CA 1.163 52.941 52.037 -0.432 0.000 0.646 158 A CB -0.629 17.977 19.000 -0.655 0.000 0.806 158 A HN 0.333 nan 8.150 nan 0.000 0.448 159 F N -0.007 119.738 119.950 -0.341 0.000 2.407 159 F HA 0.068 4.595 4.527 -0.001 0.000 0.299 159 F C 1.800 177.476 175.800 -0.208 0.000 1.097 159 F CA 0.345 57.998 58.000 -0.578 0.000 1.422 159 F CB -0.648 38.016 39.000 -0.560 0.000 1.067 159 F HN 0.092 nan 8.300 nan 0.000 0.539 160 L N -0.380 120.893 121.223 0.084 0.000 2.395 160 L HA -0.098 4.242 4.340 -0.001 0.000 0.218 160 L C 2.082 179.007 176.870 0.092 0.000 1.130 160 L CA 0.877 55.815 54.840 0.164 0.000 0.826 160 L CB -0.590 41.617 42.059 0.248 0.000 0.941 160 L HN 0.061 nan 8.230 nan 0.000 0.451 161 K N -0.038 120.386 120.400 0.039 0.000 2.217 161 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 161 K C 2.002 178.622 176.600 0.034 0.000 1.051 161 K CA 1.720 58.003 56.287 -0.005 0.000 0.952 161 K CB -0.147 32.349 32.500 -0.007 0.000 0.736 161 K HN 0.408 nan 8.250 nan 0.000 0.453 162 T N -0.809 113.822 114.554 0.129 0.000 3.113 162 T HA 0.135 4.484 4.350 -0.001 0.000 0.256 162 T C 0.831 175.601 174.700 0.116 0.000 1.131 162 T CA -0.103 62.079 62.100 0.136 0.000 1.074 162 T CB -0.169 68.836 68.868 0.229 0.000 0.944 162 T HN -0.060 nan 8.240 nan 0.000 0.516 163 L N 2.098 123.395 121.223 0.125 0.000 2.461 163 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 163 L C 0.821 177.750 176.870 0.098 0.000 1.197 163 L CA -0.447 54.475 54.840 0.137 0.000 0.836 163 L CB 0.416 42.608 42.059 0.222 0.000 1.105 163 L HN 0.210 nan 8.230 nan 0.000 0.477 164 E N 1.609 121.875 120.200 0.110 0.000 2.392 164 E HA -0.041 4.309 4.350 -0.001 0.000 0.259 164 E C 0.511 177.190 176.600 0.132 0.000 1.108 164 E CA -0.187 56.270 56.400 0.095 0.000 0.916 164 E CB 0.871 30.623 29.700 0.088 0.000 0.989 164 E HN 0.321 nan 8.360 nan 0.000 0.432 165 K N 1.980 122.446 120.400 0.109 0.000 2.057 165 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 165 K C 1.953 178.675 176.600 0.202 0.000 1.049 165 K CA 1.472 57.846 56.287 0.145 0.000 0.931 165 K CB -0.019 32.543 32.500 0.103 0.000 0.714 165 K HN 0.336 nan 8.250 nan 0.000 0.440 166 R N 0.171 120.769 120.500 0.163 0.000 2.075 166 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 166 R C 1.649 178.049 176.300 0.167 0.000 1.126 166 R CA 1.470 57.670 56.100 0.167 0.000 0.963 166 R CB -0.029 30.349 30.300 0.131 0.000 0.858 166 R HN 0.213 nan 8.270 nan 0.000 0.435 167 E N -0.355 119.942 120.200 0.162 0.000 2.152 167 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 167 E C 1.611 178.315 176.600 0.173 0.000 0.983 167 E CA 0.777 57.266 56.400 0.148 0.000 0.818 167 E CB -0.153 29.628 29.700 0.136 0.000 0.758 167 E HN 0.299 nan 8.360 nan 0.000 0.467 168 F N 2.069 122.063 119.950 0.073 0.000 2.128 168 F HA -0.115 4.411 4.527 -0.001 0.000 0.295 168 F C 2.329 178.167 175.800 0.064 0.000 1.100 168 F CA 1.145 59.185 58.000 0.067 0.000 1.260 168 F CB 0.162 39.207 39.000 0.074 0.000 1.009 168 F HN -0.105 nan 8.300 nan 0.000 0.476 169 Q N 0.157 120.091 119.800 0.223 0.000 2.224 169 Q HA -0.061 4.279 4.340 -0.001 0.000 0.203 169 Q C 2.382 178.411 176.000 0.048 0.000 0.970 169 Q CA 1.149 57.040 55.803 0.147 0.000 0.865 169 Q CB -0.745 28.145 28.738 0.253 0.000 0.922 169 Q HN 0.518 nan 8.270 nan 0.000 0.445 170 A N 0.709 123.569 122.820 0.067 0.000 2.015 170 A HA -0.001 4.318 4.320 -0.001 0.000 0.219 170 A C 2.265 179.835 177.584 -0.023 0.000 1.163 170 A CA 1.433 53.497 52.037 0.045 0.000 0.646 170 A CB -0.688 18.354 19.000 0.071 0.000 0.806 170 A HN 0.422 nan 8.150 nan 0.000 0.448 171 G N -0.751 107.993 108.800 -0.094 0.000 2.484 171 G HA2 0.028 3.987 3.960 -0.001 0.000 0.218 171 G HA3 0.028 3.987 3.960 -0.001 0.000 0.218 171 G C 1.333 176.096 174.900 -0.229 0.000 1.130 171 G CA 1.067 46.074 45.100 -0.155 0.000 0.784 171 G HN 0.307 nan 8.290 nan 0.000 0.543 172 V N 1.369 121.096 119.914 -0.311 0.000 2.548 172 V HA -0.043 4.076 4.120 -0.001 0.000 0.249 172 V C 3.224 179.160 176.094 -0.263 0.000 1.055 172 V CA 1.549 63.607 62.300 -0.404 0.000 1.065 172 V CB -0.600 30.828 31.823 -0.658 0.000 0.681 172 V HN 0.419 nan 8.190 nan 0.000 0.462 173 A N -0.128 122.605 122.820 -0.145 0.000 1.978 173 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 173 A C 2.195 179.754 177.584 -0.042 0.000 1.170 173 A CA 1.670 53.663 52.037 -0.074 0.000 0.636 173 A CB -0.318 18.657 19.000 -0.041 0.000 0.810 173 A HN 0.533 nan 8.150 nan 0.000 0.448 174 E N -0.357 119.825 120.200 -0.030 0.000 2.216 174 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 174 E C 1.901 178.513 176.600 0.019 0.000 0.988 174 E CA 0.653 57.071 56.400 0.030 0.000 0.834 174 E CB -0.242 29.491 29.700 0.056 0.000 0.772 174 E HN 0.759 nan 8.360 nan 0.000 0.479 175 I N 0.834 121.375 120.570 -0.049 0.000 2.286 175 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 175 I C 2.327 178.439 176.117 -0.009 0.000 1.104 175 I CA 0.878 62.147 61.300 -0.052 0.000 1.397 175 I CB -0.239 37.682 38.000 -0.131 0.000 1.072 175 I HN 0.004 nan 8.210 nan 0.000 0.417 176 I N 0.697 121.252 120.570 -0.025 0.000 2.286 176 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 176 I C 2.622 178.821 176.117 0.138 0.000 1.115 176 I CA 1.277 62.602 61.300 0.042 0.000 1.392 176 I CB -0.497 37.520 38.000 0.029 0.000 1.065 176 I HN 0.192 nan 8.210 nan 0.000 0.418 177 K N 1.361 121.856 120.400 0.160 0.000 2.032 177 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 177 K C 2.181 178.963 176.600 0.302 0.000 1.048 177 K CA 1.762 58.237 56.287 0.313 0.000 0.927 177 K CB -0.090 32.547 32.500 0.230 0.000 0.712 177 K HN 0.264 nan 8.250 nan 0.000 0.441 178 M N -0.120 119.607 119.600 0.211 0.000 2.319 178 M HA -0.069 4.411 4.480 -0.001 0.000 0.265 178 M C 2.250 178.705 176.300 0.258 0.000 1.068 178 M CA 1.170 56.618 55.300 0.248 0.000 1.118 178 M CB -0.040 32.623 32.600 0.106 0.000 1.395 178 M HN 0.270 nan 8.290 nan 0.000 0.435 179 A N -0.033 122.881 122.820 0.157 0.000 1.854 179 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 179 A C 2.137 179.780 177.584 0.098 0.000 1.192 179 A CA 1.238 53.348 52.037 0.123 0.000 0.611 179 A CB -0.885 18.166 19.000 0.086 0.000 0.832 179 A HN 0.251 nan 8.150 nan 0.000 0.442 180 V N -1.023 118.935 119.914 0.074 0.000 2.594 180 V HA -0.276 3.843 4.120 -0.001 0.000 0.253 180 V C 2.239 178.259 176.094 -0.125 0.000 1.069 180 V CA 1.912 64.206 62.300 -0.010 0.000 1.082 180 V CB -0.859 30.971 31.823 0.013 0.000 0.680 180 V HN 0.702 nan 8.190 nan 0.000 0.469 181 C N -1.838 117.367 119.300 -0.159 0.000 2.780 181 C HA 0.296 4.755 4.460 -0.001 0.000 0.267 181 C C 1.891 176.581 174.990 -0.501 0.000 1.266 181 C CA 0.012 58.806 59.018 -0.374 0.000 1.709 181 C CB -0.740 26.646 27.740 -0.590 0.000 1.975 181 C HN 0.581 nan 8.230 nan 0.000 0.582 182 F N -1.049 118.931 119.950 0.050 0.000 2.570 182 F HA 0.299 4.825 4.527 -0.001 0.000 0.290 182 F C 0.341 176.166 175.800 0.042 0.000 0.910 182 F CA 0.088 58.129 58.000 0.068 0.000 1.119 182 F CB 0.199 39.221 39.000 0.037 0.000 0.922 182 F HN -0.119 nan 8.300 nan 0.000 0.703 183 D N 0.613 121.134 120.400 0.202 0.000 2.505 183 D HA 0.181 4.820 4.640 -0.001 0.000 0.250 183 D C 0.608 176.957 176.300 0.082 0.000 1.164 183 D CA -0.103 53.971 54.000 0.123 0.000 0.870 183 D CB 1.706 42.570 40.800 0.107 0.000 1.160 183 D HN 0.020 nan 8.370 nan 0.000 0.549 184 K N 2.812 123.249 120.400 0.061 0.000 2.097 184 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 184 K C 0.903 177.532 176.600 0.050 0.000 1.050 184 K CA 1.119 57.434 56.287 0.046 0.000 0.938 184 K CB 0.193 32.713 32.500 0.033 0.000 0.718 184 K HN 0.331 nan 8.250 nan 0.000 0.442 185 N N 0.503 119.234 118.700 0.053 0.000 2.244 185 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 185 N C 1.542 177.088 175.510 0.061 0.000 1.016 185 N CA 0.653 53.735 53.050 0.053 0.000 0.866 185 N CB 0.002 38.520 38.487 0.053 0.000 0.980 185 N HN 0.071 nan 8.380 nan 0.000 0.430 186 L N 0.416 121.678 121.223 0.066 0.000 2.156 186 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 186 L C 1.728 178.642 176.870 0.073 0.000 1.095 186 L CA 1.019 55.900 54.840 0.069 0.000 0.770 186 L CB -0.177 41.922 42.059 0.066 0.000 0.914 186 L HN -0.032 nan 8.230 nan 0.000 0.439 187 V N -0.285 119.671 119.914 0.070 0.000 2.295 187 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 187 V C 2.402 178.541 176.094 0.075 0.000 1.049 187 V CA 2.063 64.407 62.300 0.073 0.000 1.024 187 V CB -0.640 31.219 31.823 0.060 0.000 0.648 187 V HN 0.485 nan 8.190 nan 0.000 0.447 188 E N -0.362 119.876 120.200 0.062 0.000 2.204 188 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 188 E C 2.397 179.035 176.600 0.064 0.000 0.989 188 E CA 0.770 57.204 56.400 0.057 0.000 0.824 188 E CB -0.136 29.591 29.700 0.046 0.000 0.756 188 E HN 0.454 nan 8.360 nan 0.000 0.477 189 R N 0.814 121.358 120.500 0.073 0.000 2.073 189 R HA -0.072 4.267 4.340 -0.001 0.000 0.229 189 R C 2.190 178.554 176.300 0.107 0.000 1.120 189 R CA 0.795 56.943 56.100 0.081 0.000 0.967 189 R CB -0.039 30.310 30.300 0.081 0.000 0.862 189 R HN 0.146 nan 8.270 nan 0.000 0.436 190 L N 0.320 121.622 121.223 0.132 0.000 2.217 190 L HA -0.084 4.256 4.340 -0.001 0.000 0.211 190 L C 2.084 179.066 176.870 0.187 0.000 1.107 190 L CA 1.241 56.209 54.840 0.214 0.000 0.783 190 L CB -0.188 42.015 42.059 0.240 0.000 0.919 190 L HN 0.255 nan 8.230 nan 0.000 0.442 191 E N -0.656 119.614 120.200 0.117 0.000 2.112 191 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 191 E C 2.043 178.667 176.600 0.039 0.000 0.979 191 E CA 1.680 58.121 56.400 0.068 0.000 0.814 191 E CB 0.136 29.868 29.700 0.054 0.000 0.762 191 E HN 0.555 nan 8.360 nan 0.000 0.460 192 T N -1.743 112.840 114.554 0.048 0.000 3.023 192 T HA 0.155 4.504 4.350 -0.001 0.000 0.249 192 T C 0.773 175.494 174.700 0.035 0.000 1.050 192 T CA -0.158 61.962 62.100 0.034 0.000 1.088 192 T CB 0.269 69.158 68.868 0.034 0.000 0.946 192 T HN -0.175 nan 8.240 nan 0.000 0.480 193 K N 1.779 122.213 120.400 0.056 0.000 2.156 193 K HA 0.484 4.803 4.320 -0.001 0.000 0.254 193 K C -1.234 175.410 176.600 0.073 0.000 0.950 193 K CA -0.859 55.464 56.287 0.061 0.000 0.849 193 K CB 1.487 34.030 32.500 0.072 0.000 1.100 193 K HN 0.038 nan 8.250 nan 0.000 0.434 194 D N 1.688 122.124 120.400 0.060 0.000 2.389 194 D HA -0.010 4.629 4.640 -0.001 0.000 0.247 194 D C 0.697 177.077 176.300 0.133 0.000 1.128 194 D CA -0.209 53.833 54.000 0.070 0.000 0.884 194 D CB 1.037 41.863 40.800 0.043 0.000 1.194 194 D HN 0.308 nan 8.370 nan 0.000 0.441 195 L N 4.074 125.428 121.223 0.217 0.000 2.131 195 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 195 L C 1.866 178.862 176.870 0.210 0.000 1.092 195 L CA 1.679 56.689 54.840 0.283 0.000 0.759 195 L CB -0.182 42.170 42.059 0.489 0.000 0.903 195 L HN 0.446 nan 8.230 nan 0.000 0.435 196 K N -0.750 119.746 120.400 0.160 0.000 2.362 196 K HA -0.096 4.223 4.320 -0.001 0.000 0.200 196 K C 1.119 177.765 176.600 0.076 0.000 1.046 196 K CA 1.041 57.389 56.287 0.101 0.000 0.952 196 K CB -0.044 32.490 32.500 0.056 0.000 0.753 196 K HN 0.383 nan 8.250 nan 0.000 0.466 197 D N -0.418 120.029 120.400 0.078 0.000 2.301 197 D HA -0.017 4.622 4.640 -0.001 0.000 0.206 197 D C 1.012 177.349 176.300 0.061 0.000 0.979 197 D CA 0.708 54.743 54.000 0.058 0.000 0.874 197 D CB 0.361 41.190 40.800 0.049 0.000 0.968 197 D HN 0.318 nan 8.370 nan 0.000 0.510 198 C N 0.033 119.382 119.300 0.082 0.000 2.887 198 C HA 0.507 4.966 4.460 -0.001 0.000 0.240 198 C C 1.872 176.920 174.990 0.096 0.000 1.872 198 C CA -0.840 58.224 59.018 0.078 0.000 1.626 198 C CB -1.369 26.416 27.740 0.075 0.000 3.115 198 C HN 0.076 nan 8.230 nan 0.000 0.488 199 L N 0.913 122.201 121.223 0.107 0.000 2.093 199 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 199 L C 2.883 179.816 176.870 0.106 0.000 1.085 199 L CA 2.002 56.920 54.840 0.129 0.000 0.755 199 L CB -0.108 42.049 42.059 0.162 0.000 0.904 199 L HN 0.683 nan 8.230 nan 0.000 0.435 200 E N -0.326 119.925 120.200 0.086 0.000 2.072 200 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 200 E C 1.874 178.536 176.600 0.103 0.000 0.985 200 E CA 1.193 57.641 56.400 0.081 0.000 0.801 200 E CB 0.194 29.921 29.700 0.045 0.000 0.750 200 E HN 0.425 nan 8.360 nan 0.000 0.452 201 E N -0.211 120.040 120.200 0.084 0.000 2.150 201 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 201 E C 1.937 178.627 176.600 0.150 0.000 0.985 201 E CA 0.648 57.113 56.400 0.108 0.000 0.814 201 E CB 0.097 29.837 29.700 0.067 0.000 0.752 201 E HN 0.092 nan 8.360 nan 0.000 0.466 202 V N 0.560 120.542 119.914 0.112 0.000 2.379 202 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 202 V C 2.051 178.189 176.094 0.073 0.000 1.044 202 V CA 1.368 63.719 62.300 0.085 0.000 1.036 202 V CB -0.304 31.555 31.823 0.062 0.000 0.664 202 V HN 0.257 nan 8.190 nan 0.000 0.453 203 I N -0.800 119.822 120.570 0.086 0.000 2.179 203 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 203 I C 2.318 178.490 176.117 0.091 0.000 1.088 203 I CA 1.857 63.200 61.300 0.072 0.000 1.357 203 I CB -0.438 37.612 38.000 0.084 0.000 1.051 203 I HN 0.319 nan 8.210 nan 0.000 0.409 204 F N 1.667 121.616 119.950 -0.001 0.000 2.120 204 F HA -0.298 4.228 4.527 -0.001 0.000 0.300 204 F C 2.568 178.357 175.800 -0.018 0.000 1.095 204 F CA 1.868 59.861 58.000 -0.012 0.000 1.249 204 F CB -0.306 38.689 39.000 -0.007 0.000 0.995 204 F HN 0.069 nan 8.300 nan 0.000 0.480 205 Q N -0.781 119.038 119.800 0.032 0.000 2.172 205 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 205 Q C 2.304 178.244 176.000 -0.100 0.000 0.964 205 Q CA 1.431 57.199 55.803 -0.059 0.000 0.855 205 Q CB -0.110 28.662 28.738 0.056 0.000 0.918 205 Q HN 0.339 nan 8.270 nan 0.000 0.444 206 S N -0.015 115.647 115.700 -0.064 0.000 2.406 206 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 206 S C 2.042 176.575 174.600 -0.112 0.000 1.020 206 S CA 0.810 58.969 58.200 -0.069 0.000 0.965 206 S CB 0.010 63.186 63.200 -0.040 0.000 0.798 206 S HN 0.138 nan 8.310 nan 0.000 0.488 207 V N 2.871 122.699 119.914 -0.143 0.000 2.379 207 V HA -0.125 3.995 4.120 -0.001 0.000 0.245 207 V C 2.082 178.035 176.094 -0.235 0.000 1.044 207 V CA 1.403 63.602 62.300 -0.169 0.000 1.036 207 V CB -0.794 30.928 31.823 -0.168 0.000 0.664 207 V HN 0.387 nan 8.190 nan 0.000 0.453 208 N N 0.457 118.962 118.700 -0.327 0.000 2.104 208 N HA -0.106 4.633 4.740 -0.001 0.000 0.190 208 N C 1.739 177.111 175.510 -0.230 0.000 1.024 208 N CA 1.589 54.448 53.050 -0.318 0.000 0.853 208 N CB -0.402 37.854 38.487 -0.384 0.000 1.008 208 N HN 0.436 nan 8.380 nan 0.000 0.424 209 I N 0.657 121.102 120.570 -0.208 0.000 2.179 209 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 209 I C 2.240 178.169 176.117 -0.313 0.000 1.088 209 I CA 1.127 62.278 61.300 -0.249 0.000 1.357 209 I CB -0.138 37.736 38.000 -0.210 0.000 1.051 209 I HN 0.035 nan 8.210 nan 0.000 0.409 210 K N 1.261 121.518 120.400 -0.237 0.000 2.147 210 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 210 K C 1.978 178.478 176.600 -0.166 0.000 1.049 210 K CA 1.479 57.648 56.287 -0.197 0.000 0.936 210 K CB -0.240 32.187 32.500 -0.121 0.000 0.722 210 K HN 0.317 nan 8.250 nan 0.000 0.446 211 A N 0.110 122.827 122.820 -0.171 0.000 1.897 211 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 211 A C 1.938 179.434 177.584 -0.147 0.000 1.181 211 A CA 1.043 52.985 52.037 -0.158 0.000 0.620 211 A CB -0.353 18.531 19.000 -0.193 0.000 0.821 211 A HN 0.285 nan 8.150 nan 0.000 0.443 212 Q N -0.257 119.445 119.800 -0.163 0.000 2.230 212 Q HA -0.042 4.297 4.340 -0.001 0.000 0.202 212 Q C 2.252 178.179 176.000 -0.121 0.000 0.963 212 Q CA 1.265 56.990 55.803 -0.130 0.000 0.866 212 Q CB -0.486 28.181 28.738 -0.119 0.000 0.931 212 Q HN 0.490 nan 8.270 nan 0.000 0.452 213 V N 0.367 120.169 119.914 -0.186 0.000 2.323 213 V HA -0.110 4.009 4.120 -0.001 0.000 0.244 213 V C 1.578 177.623 176.094 -0.081 0.000 1.041 213 V CA 0.816 63.017 62.300 -0.166 0.000 1.025 213 V CB -0.232 31.398 31.823 -0.322 0.000 0.656 213 V HN 0.010 nan 8.190 nan 0.000 0.451 225 A N 0.465 123.324 122.820 0.065 0.000 2.520 225 A HA 0.485 4.804 4.320 -0.001 0.000 0.245 225 A C 1.120 178.618 177.584 -0.144 0.000 1.072 225 A CA 1.286 53.340 52.037 0.030 0.000 0.761 225 A CB 0.220 19.291 19.000 0.118 0.000 1.004 225 A HN 0.729 nan 8.150 nan 0.000 0.499 226 G N 0.824 109.455 108.800 -0.282 0.000 2.797 226 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.195 226 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.195 226 G C 0.708 175.511 174.900 -0.163 0.000 1.026 226 G CA 0.129 44.796 45.100 -0.722 0.000 0.759 226 G HN 0.678 nan 8.290 nan 0.000 0.475 227 L N 0.980 122.193 121.223 -0.017 0.000 2.554 227 L HA 0.259 4.598 4.340 -0.001 0.000 0.226 227 L C 1.317 178.088 176.870 -0.164 0.000 1.137 227 L CA 0.500 55.342 54.840 0.004 0.000 0.863 227 L CB -0.037 41.993 42.059 -0.049 0.000 0.985 227 L HN 0.105 nan 8.230 nan 0.000 0.451 228 N N -0.755 117.839 118.700 -0.177 0.000 2.378 228 N HA -0.017 4.722 4.740 -0.001 0.000 0.243 228 N C -0.367 175.235 175.510 0.155 0.000 1.137 228 N CA -0.232 52.652 53.050 -0.276 0.000 0.862 228 N CB -0.096 38.294 38.487 -0.161 0.000 1.116 228 N HN 0.134 nan 8.380 nan 0.000 0.499 229 Y N 1.190 121.549 120.300 0.098 0.000 2.637 229 Y HA 0.380 4.929 4.550 -0.001 0.000 0.350 229 Y C 1.330 177.376 175.900 0.243 0.000 1.069 229 Y CA -0.208 57.982 58.100 0.150 0.000 1.397 229 Y CB -0.318 38.182 38.460 0.067 0.000 1.163 229 Y HN 0.348 nan 8.280 nan 0.000 0.527 230 G N 4.343 113.151 108.800 0.013 0.000 2.141 230 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.242 230 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.242 230 G C 0.563 175.457 174.900 -0.009 0.000 0.982 230 G CA 0.534 45.573 45.100 -0.102 0.000 0.662 230 G HN 0.743 nan 8.290 nan 0.000 0.527 231 H N -0.293 118.784 119.070 0.012 0.000 2.520 231 H HA 0.173 4.728 4.556 -0.001 0.000 0.279 231 H C 2.739 178.078 175.328 0.018 0.000 0.990 231 H CA 1.840 57.894 56.048 0.011 0.000 1.288 231 H CB 0.189 29.969 29.762 0.031 0.000 1.446 231 H HN 0.376 nan 8.280 nan 0.000 0.538 232 T N 0.111 114.731 114.554 0.111 0.000 2.777 232 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 232 T C 1.462 176.072 174.700 -0.151 0.000 1.040 232 T CA 1.249 63.306 62.100 -0.073 0.000 1.141 232 T CB -0.330 68.434 68.868 -0.172 0.000 0.868 232 T HN 0.170 nan 8.240 nan 0.000 0.444 233 F N 1.391 121.352 119.950 0.017 0.000 2.234 233 F HA 0.229 4.755 4.527 -0.001 0.000 0.296 233 F C 2.714 178.446 175.800 -0.113 0.000 1.089 233 F CA 0.548 58.524 58.000 -0.040 0.000 1.343 233 F CB -0.964 38.000 39.000 -0.060 0.000 1.040 233 F HN 0.210 nan 8.300 nan 0.000 0.498 234 G N -1.223 107.591 108.800 0.024 0.000 2.422 234 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.218 234 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.218 234 G C 1.393 176.222 174.900 -0.119 0.000 1.146 234 G CA 1.246 46.256 45.100 -0.150 0.000 0.769 234 G HN 0.430 nan 8.290 nan 0.000 0.547 235 H N 0.828 119.831 119.070 -0.111 0.000 2.389 235 H HA 0.244 4.799 4.556 -0.001 0.000 0.299 235 H C 2.578 177.842 175.328 -0.107 0.000 1.081 235 H CA 1.534 57.538 56.048 -0.074 0.000 1.345 235 H CB -0.096 29.657 29.762 -0.014 0.000 1.393 235 H HN 0.270 nan 8.280 nan 0.000 0.520 236 A N 0.314 123.076 122.820 -0.098 0.000 1.969 236 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 236 A C 2.371 179.851 177.584 -0.172 0.000 1.169 236 A CA 1.339 53.297 52.037 -0.131 0.000 0.635 236 A CB -0.580 18.399 19.000 -0.035 0.000 0.810 236 A HN 0.503 nan 8.150 nan 0.000 0.445 237 I N -0.649 119.816 120.570 -0.175 0.000 2.286 237 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 237 I C 2.422 178.398 176.117 -0.235 0.000 1.104 237 I CA 1.312 62.498 61.300 -0.189 0.000 1.397 237 I CB -0.370 37.475 38.000 -0.258 0.000 1.072 237 I HN 0.355 nan 8.210 nan 0.000 0.417 238 E N 0.705 120.695 120.200 -0.351 0.000 2.110 238 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 238 E C 2.013 178.098 176.600 -0.859 0.000 0.988 238 E CA 1.037 57.090 56.400 -0.579 0.000 0.804 238 E CB 0.037 29.353 29.700 -0.640 0.000 0.745 238 E HN 0.186 nan 8.360 nan 0.000 0.458 239 K N 1.144 121.128 120.400 -0.693 0.000 2.155 239 K HA -0.120 4.199 4.320 -0.001 0.000 0.203 239 K C 1.806 178.239 176.600 -0.278 0.000 1.052 239 K CA 1.004 56.987 56.287 -0.508 0.000 0.948 239 K CB 0.134 32.379 32.500 -0.425 0.000 0.728 239 K HN 0.012 nan 8.250 nan 0.000 0.448 240 E N -0.852 119.214 120.200 -0.224 0.000 2.158 240 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 240 E C 0.858 177.395 176.600 -0.104 0.000 0.982 240 E CA 1.457 57.783 56.400 -0.123 0.000 0.823 240 E CB 0.187 29.837 29.700 -0.083 0.000 0.766 240 E HN 0.455 nan 8.360 nan 0.000 0.468 241 T N -2.104 112.370 114.554 -0.133 0.000 3.107 241 T HA 0.035 4.384 4.350 -0.001 0.000 0.249 241 T C 0.303 174.938 174.700 -0.108 0.000 1.096 241 T CA 0.305 62.348 62.100 -0.094 0.000 1.012 241 T CB 0.168 69.011 68.868 -0.042 0.000 0.977 241 T HN 0.045 nan 8.240 nan 0.000 0.527 242 D N 1.171 121.480 120.400 -0.152 0.000 2.772 242 D HA -0.209 4.431 4.640 -0.001 0.000 0.233 242 D C -0.605 175.747 176.300 0.087 0.000 1.143 242 D CA 0.715 54.690 54.000 -0.043 0.000 0.700 242 D CB -1.973 38.831 40.800 0.006 0.000 1.076 242 D HN 0.727 nan 8.370 nan 0.000 0.430 243 Y N -1.954 118.325 120.300 -0.035 0.000 3.491 243 Y HA -0.295 4.255 4.550 -0.001 0.000 0.215 243 Y C 1.514 177.392 175.900 -0.037 0.000 1.219 243 Y CA 1.483 59.569 58.100 -0.023 0.000 1.485 243 Y CB -1.920 36.529 38.460 -0.019 0.000 1.450 243 Y HN 0.371 nan 8.280 nan 0.000 0.603 244 E N -0.470 119.743 120.200 0.022 0.000 2.306 244 E HA 0.059 4.408 4.350 -0.001 0.000 0.201 244 E C 2.208 178.741 176.600 -0.112 0.000 0.874 244 E CA 0.144 56.526 56.400 -0.029 0.000 0.972 244 E CB 0.272 29.946 29.700 -0.043 0.000 0.957 244 E HN 0.464 nan 8.360 nan 0.000 0.492 245 R N -0.532 119.835 120.500 -0.220 0.000 2.064 245 R HA 0.104 4.444 4.340 -0.001 0.000 0.221 245 R C -0.073 175.900 176.300 -0.546 0.000 1.136 245 R CA 0.487 56.306 56.100 -0.469 0.000 0.980 245 R CB 0.200 30.035 30.300 -0.776 0.000 0.876 245 R HN -0.051 nan 8.270 nan 0.000 0.437 246 F N 0.815 120.662 119.950 -0.172 0.000 2.399 246 F HA 0.362 4.888 4.527 -0.001 0.000 0.328 246 F C 0.534 176.248 175.800 -0.144 0.000 1.084 246 F CA -0.787 57.065 58.000 -0.247 0.000 1.053 246 F CB 0.787 39.584 39.000 -0.337 0.000 1.209 246 F HN -0.137 nan 8.300 nan 0.000 0.502 247 L N 1.853 123.112 121.223 0.058 0.000 2.468 247 L HA 0.170 4.509 4.340 -0.001 0.000 0.254 247 L C 1.949 178.859 176.870 0.067 0.000 1.171 247 L CA -0.433 54.449 54.840 0.070 0.000 0.809 247 L CB 0.341 42.434 42.059 0.057 0.000 1.155 247 L HN 0.699 nan 8.230 nan 0.000 0.473 248 H N 1.262 120.340 119.070 0.014 0.000 2.352 248 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 248 H C 1.648 176.931 175.328 -0.075 0.000 1.097 248 H CA 2.076 58.115 56.048 -0.015 0.000 1.311 248 H CB 0.250 30.017 29.762 0.008 0.000 1.377 248 H HN 0.840 nan 8.280 nan 0.000 0.504 249 G N 0.098 108.888 108.800 -0.016 0.000 2.422 249 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 249 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 249 G C 1.628 176.458 174.900 -0.116 0.000 1.140 249 G CA 0.481 45.537 45.100 -0.074 0.000 0.775 249 G HN 0.497 nan 8.290 nan 0.000 0.545 250 E N 0.430 120.560 120.200 -0.116 0.000 2.107 250 E HA 0.050 4.399 4.350 -0.001 0.000 0.191 250 E C 2.843 179.184 176.600 -0.432 0.000 0.982 250 E CA 0.653 56.922 56.400 -0.219 0.000 0.809 250 E CB -0.074 29.396 29.700 -0.384 0.000 0.756 250 E HN 0.411 nan 8.360 nan 0.000 0.459 251 A N 0.815 123.373 122.820 -0.438 0.000 1.968 251 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 251 A C 2.049 179.361 177.584 -0.454 0.000 1.169 251 A CA 0.737 52.445 52.037 -0.547 0.000 0.638 251 A CB -0.227 18.536 19.000 -0.395 0.000 0.812 251 A HN 0.083 nan 8.150 nan 0.000 0.446 252 I N 0.022 120.326 120.570 -0.443 0.000 2.394 252 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 252 I C 2.770 178.700 176.117 -0.313 0.000 1.136 252 I CA 1.091 62.137 61.300 -0.424 0.000 1.425 252 I CB -0.291 37.400 38.000 -0.515 0.000 1.079 252 I HN 0.307 nan 8.210 nan 0.000 0.425 253 A N 0.428 123.110 122.820 -0.230 0.000 1.940 253 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 253 A C 2.285 179.764 177.584 -0.175 0.000 1.176 253 A CA 1.814 53.771 52.037 -0.134 0.000 0.631 253 A CB -0.889 18.132 19.000 0.035 0.000 0.814 253 A HN 0.434 nan 8.150 nan 0.000 0.446 254 I N -0.541 119.875 120.570 -0.257 0.000 2.353 254 I HA -0.082 4.087 4.170 -0.001 0.000 0.248 254 I C 2.640 178.544 176.117 -0.354 0.000 1.119 254 I CA 0.932 62.021 61.300 -0.352 0.000 1.417 254 I CB -0.630 37.044 38.000 -0.542 0.000 1.078 254 I HN 0.334 nan 8.210 nan 0.000 0.421 255 G N 0.890 109.503 108.800 -0.312 0.000 2.422 255 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 255 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 255 G C 1.762 176.513 174.900 -0.248 0.000 1.146 255 G CA 0.487 45.462 45.100 -0.209 0.000 0.769 255 G HN 0.218 nan 8.290 nan 0.000 0.547 256 M N -0.263 119.130 119.600 -0.344 0.000 2.175 256 M HA 0.018 4.497 4.480 -0.001 0.000 0.264 256 M C 2.770 178.952 176.300 -0.196 0.000 1.063 256 M CA 1.061 56.081 55.300 -0.468 0.000 1.119 256 M CB -0.182 32.098 32.600 -0.535 0.000 1.377 256 M HN 0.133 nan 8.290 nan 0.000 0.415 257 R N -0.106 120.297 120.500 -0.163 0.000 2.092 257 R HA -0.020 4.319 4.340 -0.001 0.000 0.231 257 R C 2.122 178.407 176.300 -0.025 0.000 1.119 257 R CA 1.255 57.318 56.100 -0.061 0.000 0.970 257 R CB -0.231 30.055 30.300 -0.022 0.000 0.864 257 R HN 0.398 nan 8.270 nan 0.000 0.440 258 M N -0.178 119.293 119.600 -0.215 0.000 2.175 258 M HA -0.080 4.399 4.480 -0.001 0.000 0.264 258 M C 2.405 178.362 176.300 -0.571 0.000 1.063 258 M CA 1.531 56.547 55.300 -0.474 0.000 1.119 258 M CB -0.156 31.854 32.600 -0.983 0.000 1.377 258 M HN 0.223 nan 8.290 nan 0.000 0.415 259 A N 0.508 123.118 122.820 -0.350 0.000 1.968 259 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 259 A C 1.691 179.369 177.584 0.157 0.000 1.169 259 A CA 1.572 53.633 52.037 0.039 0.000 0.638 259 A CB -0.931 18.240 19.000 0.285 0.000 0.812 259 A HN 0.585 nan 8.150 nan 0.000 0.446 260 N N -0.069 118.728 118.700 0.162 0.000 2.244 260 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 260 N C 0.793 176.481 175.510 0.297 0.000 1.016 260 N CA 0.997 54.207 53.050 0.267 0.000 0.866 260 N CB -0.092 38.534 38.487 0.232 0.000 0.980 260 N HN 0.402 nan 8.380 nan 0.000 0.430 261 D N 0.853 121.378 120.400 0.209 0.000 2.144 261 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 261 D C 1.923 178.257 176.300 0.057 0.000 0.978 261 D CA 0.579 54.641 54.000 0.103 0.000 0.833 261 D CB -0.112 40.748 40.800 0.100 0.000 0.961 261 D HN 0.160 nan 8.370 nan 0.000 0.470 262 L N 0.831 122.100 121.223 0.076 0.000 2.109 262 L HA 0.074 4.414 4.340 -0.001 0.000 0.207 262 L C 2.063 178.986 176.870 0.088 0.000 1.086 262 L CA 1.229 56.128 54.840 0.099 0.000 0.760 262 L CB -0.564 41.593 42.059 0.164 0.000 0.910 262 L HN -0.078 nan 8.230 nan 0.000 0.437 263 A N -0.980 121.902 122.820 0.103 0.000 1.968 263 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 263 A C 2.164 179.779 177.584 0.051 0.000 1.169 263 A CA 1.499 53.587 52.037 0.086 0.000 0.638 263 A CB -0.725 18.341 19.000 0.111 0.000 0.812 263 A HN 0.439 nan 8.150 nan 0.000 0.446 264 L N 0.603 121.843 121.223 0.030 0.000 2.109 264 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 264 L C 2.671 179.520 176.870 -0.036 0.000 1.086 264 L CA 2.448 57.261 54.840 -0.044 0.000 0.760 264 L CB -0.408 41.512 42.059 -0.232 0.000 0.910 264 L HN 0.455 nan 8.230 nan 0.000 0.437 265 S N -1.406 114.286 115.700 -0.013 0.000 2.428 265 S HA -0.089 4.380 4.470 -0.001 0.000 0.230 265 S C 1.878 176.484 174.600 0.010 0.000 1.014 265 S CA 1.035 59.236 58.200 0.002 0.000 0.957 265 S CB -0.669 62.545 63.200 0.023 0.000 0.784 265 S HN 0.467 nan 8.310 nan 0.000 0.499 266 L N 0.749 121.982 121.223 0.017 0.000 2.446 266 L HA 0.327 4.666 4.340 -0.001 0.000 0.219 266 L C 1.919 178.793 176.870 0.006 0.000 1.116 266 L CA 0.535 55.383 54.840 0.015 0.000 0.844 266 L CB -0.368 41.704 42.059 0.022 0.000 0.970 266 L HN 0.602 nan 8.230 nan 0.000 0.457 267 G N -0.798 108.005 108.800 0.004 0.000 2.141 267 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.231 267 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.231 267 G C 0.795 175.697 174.900 0.002 0.000 0.984 267 G CA 0.442 45.543 45.100 0.000 0.000 0.660 267 G HN 0.207 nan 8.290 nan 0.000 0.525 268 M N -0.623 118.982 119.600 0.008 0.000 2.200 268 M HA 0.286 4.766 4.480 -0.001 0.000 0.265 268 M C 1.132 177.440 176.300 0.013 0.000 1.066 268 M CA 1.307 56.610 55.300 0.006 0.000 1.127 268 M CB 0.099 32.706 32.600 0.012 0.000 1.379 268 M HN 0.207 nan 8.290 nan 0.000 0.420 269 L N 0.508 121.749 121.223 0.030 0.000 2.329 269 L HA 0.345 4.684 4.340 -0.001 0.000 0.279 269 L C 0.413 177.306 176.870 0.038 0.000 1.014 269 L CA -0.920 53.948 54.840 0.047 0.000 0.814 269 L CB 1.861 43.979 42.059 0.098 0.000 1.257 269 L HN 0.164 nan 8.230 nan 0.000 0.424 270 T N -0.945 113.632 114.554 0.039 0.000 2.849 270 T HA 0.176 4.525 4.350 -0.001 0.000 0.284 270 T C 0.940 175.674 174.700 0.057 0.000 1.004 270 T CA -0.693 61.426 62.100 0.033 0.000 1.021 270 T CB 1.264 70.148 68.868 0.027 0.000 1.013 270 T HN 0.451 nan 8.240 nan 0.000 0.527 271 L N 0.689 121.936 121.223 0.040 0.000 2.127 271 L HA 0.010 4.349 4.340 -0.001 0.000 0.211 271 L C 2.561 179.496 176.870 0.107 0.000 1.089 271 L CA 1.781 56.657 54.840 0.060 0.000 0.757 271 L CB -0.693 41.389 42.059 0.038 0.000 0.899 271 L HN 0.728 nan 8.230 nan 0.000 0.434 272 K N -0.783 119.661 120.400 0.073 0.000 2.103 272 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 272 K C 1.966 178.604 176.600 0.064 0.000 1.052 272 K CA 1.546 57.871 56.287 0.063 0.000 0.945 272 K CB -0.109 32.416 32.500 0.042 0.000 0.722 272 K HN 0.423 nan 8.250 nan 0.000 0.443 273 E N -0.151 120.091 120.200 0.069 0.000 2.152 273 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 273 E C 1.758 178.406 176.600 0.080 0.000 0.983 273 E CA 0.838 57.275 56.400 0.062 0.000 0.818 273 E CB -0.060 29.672 29.700 0.053 0.000 0.758 273 E HN 0.307 nan 8.360 nan 0.000 0.467 274 Y N 1.888 122.176 120.300 -0.020 0.000 2.200 274 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 274 Y C 1.792 177.668 175.900 -0.040 0.000 1.137 274 Y CA 1.611 59.686 58.100 -0.041 0.000 1.163 274 Y CB 0.157 38.558 38.460 -0.098 0.000 0.988 274 Y HN -0.047 nan 8.280 nan 0.000 0.518 275 E N -0.367 119.837 120.200 0.008 0.000 2.152 275 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 275 E C 2.262 178.820 176.600 -0.070 0.000 0.983 275 E CA 0.558 56.925 56.400 -0.055 0.000 0.818 275 E CB -0.054 29.679 29.700 0.055 0.000 0.758 275 E HN 0.458 nan 8.360 nan 0.000 0.467 276 R N 0.386 120.867 120.500 -0.032 0.000 2.081 276 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 276 R C 2.285 178.570 176.300 -0.026 0.000 1.131 276 R CA 1.157 57.248 56.100 -0.014 0.000 0.960 276 R CB -0.198 30.108 30.300 0.010 0.000 0.856 276 R HN 0.197 nan 8.270 nan 0.000 0.436 277 I N 0.078 120.615 120.570 -0.056 0.000 2.353 277 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 277 I C 2.461 178.529 176.117 -0.083 0.000 1.119 277 I CA 1.097 62.372 61.300 -0.041 0.000 1.417 277 I CB -0.278 37.707 38.000 -0.024 0.000 1.078 277 I HN 0.224 nan 8.210 nan 0.000 0.421 278 E N 1.466 121.554 120.200 -0.186 0.000 2.072 278 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 278 E C 1.799 178.343 176.600 -0.093 0.000 0.985 278 E CA 1.433 57.722 56.400 -0.184 0.000 0.801 278 E CB -0.008 29.516 29.700 -0.294 0.000 0.750 278 E HN 0.553 nan 8.360 nan 0.000 0.452 279 N N 0.144 118.803 118.700 -0.068 0.000 2.331 279 N HA -0.083 4.656 4.740 -0.001 0.000 0.180 279 N C 1.912 177.409 175.510 -0.021 0.000 1.019 279 N CA 0.283 53.309 53.050 -0.040 0.000 0.881 279 N CB 0.070 38.541 38.487 -0.027 0.000 0.972 279 N HN 0.127 nan 8.380 nan 0.000 0.435 280 L N 0.293 121.523 121.223 0.012 0.000 2.056 280 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 280 L C 1.529 178.494 176.870 0.159 0.000 1.078 280 L CA 0.837 55.730 54.840 0.089 0.000 0.749 280 L CB 0.037 42.167 42.059 0.118 0.000 0.901 280 L HN 0.166 nan 8.230 nan 0.000 0.433 281 L N -0.271 121.002 121.223 0.084 0.000 2.217 281 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 281 L C 2.384 179.267 176.870 0.022 0.000 1.107 281 L CA 1.500 56.386 54.840 0.077 0.000 0.783 281 L CB -0.637 41.419 42.059 -0.006 0.000 0.919 281 L HN 0.159 nan 8.230 nan 0.000 0.442 282 K N -0.319 120.062 120.400 -0.031 0.000 2.155 282 K HA -0.184 4.135 4.320 -0.001 0.000 0.203 282 K C 2.173 178.721 176.600 -0.086 0.000 1.052 282 K CA 0.931 57.176 56.287 -0.069 0.000 0.948 282 K CB 0.106 32.567 32.500 -0.066 0.000 0.728 282 K HN 0.131 nan 8.250 nan 0.000 0.448 283 K N -0.387 119.939 120.400 -0.123 0.000 2.148 283 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 283 K C 0.491 176.833 176.600 -0.431 0.000 1.050 283 K CA 1.060 57.163 56.287 -0.307 0.000 0.942 283 K CB 0.118 32.352 32.500 -0.442 0.000 0.724 283 K HN 0.054 nan 8.250 nan 0.000 0.446 284 F N 1.642 121.592 119.950 0.001 0.000 2.684 284 F HA 0.164 4.690 4.527 -0.001 0.000 0.298 284 F C -0.502 175.301 175.800 0.006 0.000 1.120 284 F CA -0.548 57.467 58.000 0.025 0.000 1.332 284 F CB 0.437 39.457 39.000 0.034 0.000 0.986 284 F HN -0.017 nan 8.300 nan 0.000 0.524 285 D N 1.454 121.889 120.400 0.057 0.000 2.812 285 D HA -0.206 4.433 4.640 -0.001 0.000 0.237 285 D C 0.350 176.575 176.300 -0.124 0.000 1.162 285 D CA 0.657 54.633 54.000 -0.040 0.000 0.740 285 D CB -1.195 39.612 40.800 0.012 0.000 1.000 285 D HN 0.384 nan 8.370 nan 0.000 0.416 286 L N -0.120 120.994 121.223 -0.182 0.000 3.122 286 L HA 0.271 4.611 4.340 -0.001 0.000 0.274 286 L C 0.455 177.041 176.870 -0.474 0.000 1.222 286 L CA -0.429 54.279 54.840 -0.220 0.000 1.028 286 L CB 0.478 42.560 42.059 0.038 0.000 1.386 286 L HN 0.002 nan 8.230 nan 0.000 0.578 287 I N 0.665 120.848 120.570 -0.644 0.000 2.312 287 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 287 I C -0.668 174.925 176.117 -0.873 0.000 1.031 287 I CA 0.370 61.331 61.300 -0.564 0.000 1.293 287 I CB 0.364 38.145 38.000 -0.365 0.000 1.403 287 I HN -0.122 nan 8.210 nan 0.000 0.484 288 F N 4.963 124.787 119.950 -0.210 0.000 2.507 288 F HA 0.407 4.934 4.527 -0.001 0.000 0.328 288 F C 0.401 176.112 175.800 -0.148 0.000 1.136 288 F CA -0.860 57.059 58.000 -0.135 0.000 0.930 288 F CB 0.860 39.869 39.000 0.014 0.000 1.166 288 F HN 0.337 nan 8.300 nan 0.000 0.436 289 H N 3.169 122.391 119.070 0.253 0.000 2.732 289 H HA 0.057 4.612 4.556 -0.001 0.000 0.351 289 H C 0.471 175.951 175.328 0.253 0.000 1.090 289 H CA 0.375 56.566 56.048 0.237 0.000 1.431 289 H CB 0.904 30.759 29.762 0.154 0.000 1.447 289 H HN 0.760 nan 8.280 nan 0.000 0.582 290 Y N 1.713 122.079 120.300 0.109 0.000 2.062 290 Y HA -0.169 4.381 4.550 -0.001 0.000 0.272 290 Y C 1.527 177.464 175.900 0.061 0.000 1.117 290 Y CA 1.218 59.339 58.100 0.035 0.000 1.095 290 Y CB 0.340 38.772 38.460 -0.047 0.000 0.985 290 Y HN 0.448 nan 8.280 nan 0.000 0.479 316 I N 3.866 124.612 120.570 0.294 0.000 7.863 316 I HA -0.271 3.898 4.170 -0.001 0.000 0.126 316 I C -1.495 174.802 176.117 0.301 0.000 1.842 316 I CA 0.643 62.114 61.300 0.286 0.000 2.048 316 I CB -0.756 37.391 38.000 0.244 0.000 3.719 316 I HN 0.399 nan 8.210 nan 0.000 0.172 317 L N 7.545 128.898 121.223 0.216 0.000 2.370 317 L HA 0.697 5.036 4.340 -0.001 0.000 0.266 317 L C -2.269 174.621 176.870 0.033 0.000 1.002 317 L CA -1.924 53.019 54.840 0.171 0.000 0.818 317 L CB 2.136 44.290 42.059 0.157 0.000 1.325 317 L HN 0.121 nan 8.230 nan 0.000 0.418 318 P HA 0.077 nan 4.420 nan 0.000 0.276 318 P C -1.001 176.261 177.300 -0.063 0.000 1.243 318 P CA -0.474 62.528 63.100 -0.163 0.000 0.768 318 P CB 1.091 32.630 31.700 -0.268 0.000 0.856 319 K N 3.747 124.103 120.400 -0.074 0.000 2.180 319 K HA 0.468 4.787 4.320 -0.001 0.000 0.250 319 K C 0.943 177.509 176.600 -0.056 0.000 1.135 319 K CA 0.499 56.747 56.287 -0.065 0.000 1.037 319 K CB -0.891 31.549 32.500 -0.100 0.000 1.624 319 K HN 0.790 nan 8.250 nan 0.000 0.382 320 G N 0.699 109.479 108.800 -0.032 0.000 2.512 320 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 320 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 320 G C -1.063 173.821 174.900 -0.026 0.000 1.199 320 G CA -0.339 44.749 45.100 -0.019 0.000 0.941 320 G HN 0.404 nan 8.290 nan 0.000 0.569 321 V N 1.205 121.109 119.914 -0.017 0.000 2.384 321 V HA 0.640 4.759 4.120 -0.001 0.000 0.287 321 V C 1.289 177.374 176.094 -0.014 0.000 1.020 321 V CA 1.155 63.447 62.300 -0.013 0.000 0.850 321 V CB 0.317 32.145 31.823 0.007 0.000 0.987 321 V HN 2.822 nan 8.190 nan 0.000 0.436 322 G N 3.702 112.489 108.800 -0.023 0.000 2.141 322 G HA2 0.118 4.077 3.960 -0.001 0.000 0.231 322 G HA3 0.118 4.077 3.960 -0.001 0.000 0.231 322 G C 0.072 174.951 174.900 -0.034 0.000 0.984 322 G CA 0.278 45.376 45.100 -0.004 0.000 0.660 322 G HN 1.620 nan 8.290 nan 0.000 0.525 323 A N -0.844 121.929 122.820 -0.079 0.000 2.587 323 A HA 1.045 5.364 4.320 -0.001 0.000 0.293 323 A C -0.729 176.792 177.584 -0.105 0.000 1.087 323 A CA -0.228 51.742 52.037 -0.111 0.000 0.692 323 A CB 1.494 20.421 19.000 -0.121 0.000 1.291 323 A HN 1.749 nan 8.150 nan 0.000 0.407 324 F N -0.768 119.004 119.950 -0.296 0.000 2.629 324 F HA 0.937 5.463 4.527 -0.001 0.000 0.316 324 F C -0.638 175.068 175.800 -0.158 0.000 1.081 324 F CA -0.770 57.068 58.000 -0.270 0.000 0.954 324 F CB 1.607 40.382 39.000 -0.374 0.000 1.337 324 F HN 0.460 nan 8.300 nan 0.000 0.474 325 E N 1.337 121.506 120.200 -0.052 0.000 2.331 325 E HA 0.403 4.752 4.350 -0.001 0.000 0.275 325 E C -1.569 175.089 176.600 0.096 0.000 0.895 325 E CA -0.825 55.515 56.400 -0.099 0.000 0.753 325 E CB 2.995 32.640 29.700 -0.090 0.000 1.216 325 E HN 0.585 nan 8.360 nan 0.000 0.434 326 V N 1.790 121.754 119.914 0.084 0.000 2.389 326 V HA 0.407 4.526 4.120 -0.001 0.000 0.264 326 V C 0.075 176.181 176.094 0.019 0.000 1.049 326 V CA -0.385 61.990 62.300 0.125 0.000 0.932 326 V CB 0.778 32.701 31.823 0.166 0.000 1.011 326 V HN 0.662 nan 8.190 nan 0.000 0.475 327 A N 3.685 126.473 122.820 -0.054 0.000 2.267 327 A HA 0.627 4.947 4.320 -0.001 0.000 0.315 327 A C 0.728 177.996 177.584 -0.527 0.000 1.297 327 A CA -0.116 51.821 52.037 -0.167 0.000 0.865 327 A CB 1.526 20.467 19.000 -0.098 0.000 1.165 327 A HN 0.729 nan 8.150 nan 0.000 0.513 328 S N 1.167 116.605 115.700 -0.438 0.000 2.575 328 S HA 0.100 4.569 4.470 -0.001 0.000 0.230 328 S C 0.430 174.702 174.600 -0.546 0.000 1.062 328 S CA 0.354 58.108 58.200 -0.742 0.000 0.913 328 S CB -0.075 62.929 63.200 -0.327 0.000 0.837 328 S HN 0.823 nan 8.310 nan 0.000 0.487 329 H N 1.507 120.462 119.070 -0.191 0.000 2.533 329 H HA 0.402 4.957 4.556 -0.001 0.000 0.281 329 H C -0.692 174.591 175.328 -0.076 0.000 1.238 329 H CA -0.423 55.570 56.048 -0.092 0.000 1.024 329 H CB -0.054 29.678 29.762 -0.050 0.000 1.604 329 H HN 0.233 nan 8.280 nan 0.000 0.531 330 I N 2.358 122.900 120.570 -0.047 0.000 2.352 330 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 330 I C -1.835 174.294 176.117 0.020 0.000 1.036 330 I CA -2.902 58.393 61.300 -0.009 0.000 1.336 330 I CB 0.454 38.439 38.000 -0.025 0.000 1.407 330 I HN 0.133 nan 8.210 nan 0.000 0.497 331 P HA 0.086 nan 4.420 nan 0.000 0.267 331 P C 0.851 178.181 177.300 0.050 0.000 1.200 331 P CA -0.281 62.844 63.100 0.043 0.000 0.772 331 P CB 0.962 32.686 31.700 0.040 0.000 0.855 332 K N 1.611 122.042 120.400 0.050 0.000 2.097 332 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 332 K C 1.302 177.939 176.600 0.062 0.000 1.049 332 K CA 1.590 57.911 56.287 0.058 0.000 0.933 332 K CB 0.032 32.563 32.500 0.051 0.000 0.717 332 K HN 0.372 nan 8.250 nan 0.000 0.442 333 E N -0.371 119.861 120.200 0.053 0.000 2.118 333 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 333 E C 1.841 178.478 176.600 0.061 0.000 0.992 333 E CA 1.946 58.377 56.400 0.052 0.000 0.804 333 E CB -0.273 29.451 29.700 0.041 0.000 0.741 333 E HN 0.307 nan 8.360 nan 0.000 0.458 334 T N 0.607 115.198 114.554 0.062 0.000 2.812 334 T HA -0.032 4.317 4.350 -0.001 0.000 0.264 334 T C 1.972 176.731 174.700 0.098 0.000 1.042 334 T CA 0.929 63.071 62.100 0.071 0.000 1.140 334 T CB -0.219 68.686 68.868 0.062 0.000 0.870 334 T HN 0.084 nan 8.240 nan 0.000 0.445 335 I N 0.950 121.587 120.570 0.112 0.000 2.252 335 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 335 I C 2.137 178.346 176.117 0.154 0.000 1.102 335 I CA 0.892 62.287 61.300 0.159 0.000 1.385 335 I CB -0.400 37.690 38.000 0.151 0.000 1.064 335 I HN 0.153 nan 8.210 nan 0.000 0.414 336 I N 0.916 121.555 120.570 0.115 0.000 2.394 336 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 336 I C 2.436 178.613 176.117 0.100 0.000 1.136 336 I CA 1.490 62.852 61.300 0.103 0.000 1.425 336 I CB -1.047 37.001 38.000 0.079 0.000 1.079 336 I HN 0.291 nan 8.210 nan 0.000 0.425 337 K N 0.663 121.120 120.400 0.095 0.000 2.217 337 K HA -0.060 4.259 4.320 -0.001 0.000 0.202 337 K C 2.093 178.756 176.600 0.106 0.000 1.051 337 K CA 0.601 56.944 56.287 0.093 0.000 0.952 337 K CB 0.309 32.854 32.500 0.075 0.000 0.736 337 K HN 0.078 nan 8.250 nan 0.000 0.453 338 V N 1.844 121.826 119.914 0.114 0.000 2.358 338 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 338 V C 1.538 177.696 176.094 0.106 0.000 1.047 338 V CA 1.031 63.396 62.300 0.109 0.000 1.035 338 V CB -0.277 31.621 31.823 0.124 0.000 0.658 338 V HN 0.205 nan 8.190 nan 0.000 0.452 339 L N -0.251 121.052 121.223 0.134 0.000 2.456 339 L HA 0.141 4.480 4.340 -0.001 0.000 0.246 339 L C 1.359 178.277 176.870 0.080 0.000 1.238 339 L CA 0.300 55.216 54.840 0.126 0.000 0.826 339 L CB -0.290 41.853 42.059 0.141 0.000 1.150 339 L HN 0.288 nan 8.230 nan 0.000 0.514 340 E N -1.265 118.970 120.200 0.057 0.000 3.916 340 E HA -0.257 4.092 4.350 -0.001 0.000 0.331 340 E C -0.213 176.323 176.600 -0.105 0.000 0.729 340 E CA 0.880 57.298 56.400 0.030 0.000 1.222 340 E CB -0.905 28.850 29.700 0.092 0.000 1.633 340 E HN 0.685 nan 8.360 nan 0.000 0.437 341 K N -2.629 117.629 120.400 -0.236 0.000 3.338 341 K HA -0.193 4.126 4.320 -0.001 0.000 0.292 341 K C -1.112 174.895 176.600 -0.987 0.000 1.268 341 K CA 1.347 57.208 56.287 -0.710 0.000 0.853 341 K CB -1.597 30.422 32.500 -0.802 0.000 1.342 341 K HN 0.417 nan 8.250 nan 0.000 0.501 342 W N -0.047 121.169 121.300 -0.139 0.000 3.097 342 W HA 0.362 5.022 4.660 -0.001 0.000 0.335 342 W C 0.643 177.146 176.519 -0.027 0.000 1.114 342 W CA -1.188 56.093 57.345 -0.107 0.000 1.231 342 W CB 0.829 30.217 29.460 -0.121 0.000 1.388 342 W HN 0.114 nan 8.180 nan 0.000 0.485 343 H N 0.000 119.156 119.070 0.144 0.000 2.539 343 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 343 H CA 0.000 56.169 56.048 0.201 0.000 1.023 343 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496