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 2gyc_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLHDYYKDEV VKKLMTEFNY NSVMQVPRVE KITLNMGVGE AIADKKLLDN DATA SEQUENCE AAADLAAISG QKPLITKARK SVAGFKIRQG YPIGCKVTLR GERMWEFFER DATA SEQUENCE LITIAVPRIR DFRGLSAKSF DGRGNYSMGV REQIIFPEID YDKVDRVRGL DATA SEQUENCE DITITTTAKS DEEGRALLAA FDFPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.780 176.600 0.300 0.000 0.988 2 K CA 0.000 56.410 56.287 0.205 0.000 0.838 2 K CB 0.000 32.557 32.500 0.096 0.000 1.064 3 L N 4.107 125.464 121.223 0.223 0.000 2.382 3 L HA 0.228 4.568 4.340 -0.000 0.000 0.259 3 L C 0.387 177.496 176.870 0.400 0.000 1.291 3 L CA 0.517 55.456 54.840 0.164 0.000 1.176 3 L CB -0.871 41.223 42.059 0.058 0.000 1.373 3 L HN 0.721 nan 8.230 nan 0.000 0.426 4 H N -1.535 117.705 119.070 0.284 0.000 2.872 4 H HA -0.040 4.516 4.556 -0.000 0.000 0.193 4 H C 0.915 176.491 175.328 0.414 0.000 1.020 4 H CA 0.225 56.458 56.048 0.309 0.000 0.884 4 H CB -0.139 29.720 29.762 0.162 0.000 0.896 4 H HN 0.364 nan 8.280 nan 0.000 0.606 5 D N 1.543 121.733 120.400 -0.350 0.000 2.249 5 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 5 D C 1.922 178.267 176.300 0.074 0.000 0.962 5 D CA 1.143 54.993 54.000 -0.250 0.000 0.860 5 D CB -0.219 40.328 40.800 -0.422 0.000 0.955 5 D HN 0.441 nan 8.370 nan 0.000 0.505 6 Y N -0.962 119.322 120.300 -0.027 0.000 2.574 6 Y HA -0.006 4.544 4.550 0.000 0.000 0.294 6 Y C 0.257 176.213 175.900 0.093 0.000 1.142 6 Y CA 0.018 58.131 58.100 0.022 0.000 1.314 6 Y CB -1.431 37.040 38.460 0.018 0.000 0.991 6 Y HN -0.007 nan 8.280 nan 0.000 0.555 7 Y N 2.691 122.660 120.300 -0.552 0.000 2.849 7 Y HA 0.449 4.999 4.550 -0.000 0.000 0.356 7 Y C 0.352 176.098 175.900 -0.256 0.000 1.236 7 Y CA -1.655 56.124 58.100 -0.534 0.000 1.508 7 Y CB -0.453 37.598 38.460 -0.682 0.000 1.619 7 Y HN 0.186 nan 8.280 nan 0.000 0.513 8 K N 2.370 122.567 120.400 -0.339 0.000 2.902 8 K HA -0.012 4.308 4.320 -0.000 0.000 0.098 8 K C -0.879 175.631 176.600 -0.150 0.000 1.214 8 K CA 1.142 57.238 56.287 -0.318 0.000 0.980 8 K CB -0.548 31.821 32.500 -0.219 0.000 1.265 8 K HN 0.695 nan 8.250 nan 0.000 0.336 9 D N -2.706 117.630 120.400 -0.107 0.000 1.756 9 D HA 0.016 4.656 4.640 -0.000 0.000 0.648 9 D C 1.070 177.360 176.300 -0.017 0.000 0.769 9 D CA -0.062 53.909 54.000 -0.048 0.000 1.133 9 D CB 0.105 40.895 40.800 -0.018 0.000 1.444 9 D HN -0.009 nan 8.370 nan 0.000 0.482 10 E N 0.406 120.611 120.200 0.008 0.000 2.290 10 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 10 E C 0.818 177.451 176.600 0.054 0.000 0.938 10 E CA 0.362 56.794 56.400 0.053 0.000 1.018 10 E CB 0.409 30.183 29.700 0.124 0.000 1.042 10 E HN 0.055 nan 8.360 nan 0.000 0.483 11 V N 2.460 122.411 119.914 0.062 0.000 3.273 11 V HA 0.071 4.191 4.120 -0.000 0.000 0.379 11 V C 0.434 176.552 176.094 0.040 0.000 1.256 11 V CA 0.489 62.836 62.300 0.079 0.000 1.455 11 V CB -0.467 31.420 31.823 0.106 0.000 1.247 11 V HN 0.277 nan 8.190 nan 0.000 0.469 12 V N -1.823 118.075 119.914 -0.027 0.000 3.408 12 V HA 0.396 4.516 4.120 -0.000 0.000 0.263 12 V C 1.824 177.891 176.094 -0.044 0.000 1.503 12 V CA 0.203 62.452 62.300 -0.085 0.000 1.046 12 V CB 0.082 31.777 31.823 -0.213 0.000 0.851 12 V HN 0.411 nan 8.190 nan 0.000 0.435 13 K N 1.517 121.905 120.400 -0.019 0.000 2.166 13 K HA 0.278 4.598 4.320 -0.000 0.000 0.201 13 K C 1.956 178.570 176.600 0.024 0.000 1.052 13 K CA 0.967 57.253 56.287 -0.003 0.000 0.969 13 K CB -0.232 32.268 32.500 -0.000 0.000 0.761 13 K HN 0.447 nan 8.250 nan 0.000 0.459 14 K N 0.352 120.775 120.400 0.038 0.000 2.057 14 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 14 K C 0.638 177.277 176.600 0.065 0.000 1.049 14 K CA 0.648 56.968 56.287 0.055 0.000 0.931 14 K CB -0.054 32.485 32.500 0.066 0.000 0.714 14 K HN 0.018 nan 8.250 nan 0.000 0.440 15 L N 1.654 122.913 121.223 0.060 0.000 2.727 15 L HA 0.188 4.528 4.340 -0.000 0.000 0.237 15 L C 0.003 176.910 176.870 0.062 0.000 1.370 15 L CA 0.829 55.711 54.840 0.071 0.000 1.248 15 L CB -0.411 41.690 42.059 0.070 0.000 1.556 15 L HN 0.345 nan 8.230 nan 0.000 0.420 16 M N -0.752 118.889 119.600 0.068 0.000 5.664 16 M HA -0.047 4.433 4.480 -0.000 0.000 0.678 16 M C -0.574 175.767 176.300 0.067 0.000 2.389 16 M CA 0.239 55.571 55.300 0.054 0.000 0.300 16 M CB -0.055 32.554 32.600 0.016 0.000 1.505 16 M HN 0.135 nan 8.290 nan 0.000 0.721 17 T N -0.582 114.026 114.554 0.091 0.000 3.174 17 T HA 0.098 4.448 4.350 -0.000 0.000 0.252 17 T C 1.356 176.129 174.700 0.123 0.000 0.984 17 T CA 0.703 62.863 62.100 0.100 0.000 1.113 17 T CB 0.089 69.005 68.868 0.079 0.000 1.088 17 T HN 0.496 nan 8.240 nan 0.000 0.442 18 E N 0.661 120.941 120.200 0.134 0.000 2.347 18 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 18 E C -0.032 176.739 176.600 0.284 0.000 1.008 18 E CA 0.823 57.319 56.400 0.160 0.000 0.852 18 E CB 0.014 29.790 29.700 0.127 0.000 0.783 18 E HN 0.473 nan 8.360 nan 0.000 0.505 19 F N 0.660 120.640 119.950 0.050 0.000 2.599 19 F HA 0.349 4.876 4.527 -0.000 0.000 0.367 19 F C 0.026 175.862 175.800 0.061 0.000 1.517 19 F CA -0.642 57.388 58.000 0.050 0.000 1.090 19 F CB 0.208 39.232 39.000 0.041 0.000 1.758 19 F HN -0.204 nan 8.300 nan 0.000 0.550 20 N N -0.210 118.486 118.700 -0.007 0.000 2.539 20 N HA -0.025 4.715 4.740 -0.000 0.000 0.326 20 N C -0.918 174.630 175.510 0.063 0.000 0.622 20 N CA 0.279 53.316 53.050 -0.021 0.000 1.237 20 N CB 0.608 39.111 38.487 0.027 0.000 1.806 20 N HN 0.068 nan 8.380 nan 0.000 1.552 21 Y N 2.903 123.173 120.300 -0.050 0.000 2.942 21 Y HA -0.268 4.282 4.550 -0.000 0.000 0.149 21 Y C -0.171 175.703 175.900 -0.044 0.000 1.751 21 Y CA 0.732 58.807 58.100 -0.041 0.000 0.938 21 Y CB -1.444 36.986 38.460 -0.050 0.000 1.525 21 Y HN 0.400 nan 8.280 nan 0.000 0.350 22 N N 0.183 118.732 118.700 -0.252 0.000 3.682 22 N HA 0.391 5.131 4.740 -0.000 0.000 0.323 22 N C -0.314 175.072 175.510 -0.208 0.000 1.402 22 N CA 0.221 53.105 53.050 -0.277 0.000 0.619 22 N CB 1.279 39.676 38.487 -0.150 0.000 3.366 22 N HN 0.360 nan 8.380 nan 0.000 0.520 23 S N -0.850 114.767 115.700 -0.138 0.000 2.448 23 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 23 S C 0.743 175.298 174.600 -0.076 0.000 1.145 23 S CA 0.290 58.428 58.200 -0.103 0.000 1.022 23 S CB 0.343 63.490 63.200 -0.089 0.000 1.202 23 S HN 0.284 nan 8.310 nan 0.000 0.479 24 V N 1.431 121.305 119.914 -0.066 0.000 3.048 24 V HA 0.263 4.383 4.120 -0.000 0.000 0.241 24 V C 1.069 177.122 176.094 -0.067 0.000 1.129 24 V CA 0.790 63.055 62.300 -0.059 0.000 1.128 24 V CB 0.292 32.083 31.823 -0.053 0.000 0.849 24 V HN 0.817 nan 8.190 nan 0.000 0.475 25 M N -0.271 119.289 119.600 -0.067 0.000 1.917 25 M HA 0.380 4.860 4.480 -0.000 0.000 0.208 25 M C 0.921 177.179 176.300 -0.069 0.000 1.215 25 M CA 0.447 55.705 55.300 -0.071 0.000 0.944 25 M CB -0.328 32.234 32.600 -0.063 0.000 1.225 25 M HN 0.396 nan 8.290 nan 0.000 0.519 26 Q N -2.234 117.526 119.800 -0.068 0.000 2.281 26 Q HA -0.154 4.186 4.340 -0.000 0.000 0.148 26 Q C -0.697 175.265 176.000 -0.063 0.000 1.069 26 Q CA 1.597 57.364 55.803 -0.060 0.000 1.297 26 Q CB -1.688 27.018 28.738 -0.053 0.000 1.268 26 Q HN 0.613 nan 8.270 nan 0.000 0.952 27 V N 1.335 121.207 119.914 -0.071 0.000 2.439 27 V HA 0.191 4.311 4.120 -0.000 0.000 0.277 27 V C -1.259 174.773 176.094 -0.103 0.000 1.008 27 V CA -0.647 61.611 62.300 -0.071 0.000 0.846 27 V CB 1.395 33.191 31.823 -0.046 0.000 1.031 27 V HN 0.126 nan 8.190 nan 0.000 0.441 28 P HA 0.209 nan 4.420 nan 0.000 0.196 28 P C 0.102 177.331 177.300 -0.119 0.000 1.130 28 P CA 0.865 63.883 63.100 -0.136 0.000 0.860 28 P CB 0.608 32.186 31.700 -0.203 0.000 0.705 29 R N -2.724 117.652 120.500 -0.207 0.000 3.696 29 R HA 0.076 4.416 4.340 -0.000 0.000 0.244 29 R C -0.312 175.886 176.300 -0.169 0.000 0.821 29 R CA 0.038 56.045 56.100 -0.155 0.000 0.744 29 R CB -1.260 28.972 30.300 -0.113 0.000 1.513 29 R HN 0.074 nan 8.270 nan 0.000 0.465 30 V N -0.223 119.622 119.914 -0.114 0.000 4.628 30 V HA 0.422 4.542 4.120 -0.000 0.000 0.179 30 V C 0.182 176.228 176.094 -0.080 0.000 1.095 30 V CA 0.860 63.102 62.300 -0.097 0.000 1.467 30 V CB -0.697 31.098 31.823 -0.046 0.000 2.058 30 V HN 0.840 nan 8.190 nan 0.000 0.397 31 E N 1.202 121.372 120.200 -0.049 0.000 7.586 31 E HA -0.158 4.192 4.350 -0.000 0.000 0.459 31 E C -0.657 175.921 176.600 -0.036 0.000 0.356 31 E CA 0.123 56.499 56.400 -0.039 0.000 0.644 31 E CB -0.090 29.583 29.700 -0.045 0.000 0.967 31 E HN 0.799 nan 8.360 nan 0.000 0.271 32 K N 2.955 123.342 120.400 -0.022 0.000 2.455 32 K HA 0.312 4.632 4.320 -0.000 0.000 0.269 32 K C 0.585 177.171 176.600 -0.023 0.000 0.972 32 K CA 0.411 56.688 56.287 -0.017 0.000 0.938 32 K CB 0.261 32.754 32.500 -0.011 0.000 0.931 32 K HN 0.415 nan 8.250 nan 0.000 0.507 33 I N 1.316 121.874 120.570 -0.020 0.000 2.389 33 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 33 I C -0.096 176.006 176.117 -0.025 0.000 0.999 33 I CA -0.918 60.369 61.300 -0.022 0.000 1.129 33 I CB 1.990 39.980 38.000 -0.017 0.000 1.288 33 I HN 0.749 nan 8.210 nan 0.000 0.444 34 T N 7.328 121.868 114.554 -0.023 0.000 2.851 34 T HA 0.323 4.673 4.350 -0.000 0.000 0.298 34 T C -0.396 174.283 174.700 -0.034 0.000 0.977 34 T CA -0.256 61.829 62.100 -0.026 0.000 1.126 34 T CB 0.152 69.009 68.868 -0.019 0.000 0.916 34 T HN 0.233 nan 8.240 nan 0.000 0.529 35 L N 6.581 127.777 121.223 -0.045 0.000 2.337 35 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 35 L C 0.416 177.258 176.870 -0.045 0.000 1.018 35 L CA -0.589 54.214 54.840 -0.061 0.000 0.876 35 L CB 0.774 42.772 42.059 -0.102 0.000 1.236 35 L HN 0.701 nan 8.230 nan 0.000 0.436 36 N N 2.943 121.624 118.700 -0.031 0.000 2.424 36 N HA 0.451 5.191 4.740 -0.000 0.000 0.257 36 N C -0.003 175.496 175.510 -0.020 0.000 1.250 36 N CA -0.327 52.710 53.050 -0.021 0.000 0.946 36 N CB 1.402 39.883 38.487 -0.011 0.000 1.175 36 N HN 0.373 nan 8.380 nan 0.000 0.477 37 M N 0.118 119.710 119.600 -0.013 0.000 2.644 37 M HA 0.342 4.822 4.480 -0.000 0.000 0.316 37 M C 0.667 176.968 176.300 0.002 0.000 1.200 37 M CA -0.825 54.471 55.300 -0.007 0.000 0.944 37 M CB 1.309 33.904 32.600 -0.009 0.000 1.691 37 M HN 0.464 nan 8.290 nan 0.000 0.471 38 G N 1.163 109.967 108.800 0.008 0.000 2.378 38 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 38 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 38 G C 0.175 175.083 174.900 0.014 0.000 1.270 38 G CA -0.587 44.522 45.100 0.014 0.000 0.876 38 G HN 0.730 nan 8.290 nan 0.000 0.521 39 V N 2.105 122.029 119.914 0.017 0.000 2.611 39 V HA 0.197 4.317 4.120 -0.000 0.000 0.296 39 V C 1.321 177.429 176.094 0.024 0.000 1.006 39 V CA 0.422 62.735 62.300 0.022 0.000 1.194 39 V CB 0.068 31.907 31.823 0.028 0.000 0.871 39 V HN 0.774 nan 8.190 nan 0.000 0.470 40 G N 4.004 112.816 108.800 0.020 0.000 2.777 40 G HA2 0.058 4.018 3.960 -0.000 0.000 0.211 40 G HA3 0.058 4.018 3.960 -0.000 0.000 0.211 40 G C 0.511 175.430 174.900 0.033 0.000 1.149 40 G CA 0.283 45.395 45.100 0.021 0.000 0.785 40 G HN 1.008 nan 8.290 nan 0.000 0.536 41 E N -0.585 119.643 120.200 0.046 0.000 2.404 41 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 41 E C 1.042 177.681 176.600 0.065 0.000 1.074 41 E CA 0.019 56.463 56.400 0.073 0.000 0.917 41 E CB 0.895 30.658 29.700 0.104 0.000 0.965 41 E HN 0.472 nan 8.360 nan 0.000 0.433 42 A N 1.961 124.823 122.820 0.070 0.000 1.475 42 A HA -0.356 3.964 4.320 -0.000 0.000 0.222 42 A C 1.426 179.035 177.584 0.041 0.000 0.487 42 A CA 1.295 53.364 52.037 0.054 0.000 1.107 42 A CB -2.094 16.937 19.000 0.051 0.000 1.460 42 A HN 0.663 nan 8.150 nan 0.000 0.719 43 I N -0.153 120.439 120.570 0.037 0.000 2.132 43 I HA -0.038 4.132 4.170 -0.000 0.000 0.238 43 I C 1.666 177.799 176.117 0.028 0.000 1.012 43 I CA 3.202 64.520 61.300 0.030 0.000 1.288 43 I CB -0.756 37.260 38.000 0.027 0.000 0.997 43 I HN 1.412 nan 8.210 nan 0.000 0.402 44 A N -1.246 121.592 122.820 0.030 0.000 2.566 44 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 44 A C -0.443 177.161 177.584 0.034 0.000 1.278 44 A CA -0.115 51.939 52.037 0.028 0.000 0.711 44 A CB 0.236 19.250 19.000 0.023 0.000 1.332 44 A HN 0.276 nan 8.150 nan 0.000 0.478 45 D N -0.154 120.265 120.400 0.031 0.000 2.440 45 D HA 0.156 4.796 4.640 -0.000 0.000 0.282 45 D C -0.577 175.744 176.300 0.035 0.000 1.189 45 D CA -0.397 53.625 54.000 0.036 0.000 1.105 45 D CB -0.113 40.704 40.800 0.029 0.000 1.173 45 D HN 0.162 nan 8.370 nan 0.000 0.577 46 K N 0.954 121.374 120.400 0.034 0.000 1.985 46 K HA 0.093 4.413 4.320 -0.000 0.000 0.234 46 K C 0.168 176.779 176.600 0.019 0.000 1.140 46 K CA 0.545 56.849 56.287 0.028 0.000 1.141 46 K CB -0.706 31.810 32.500 0.028 0.000 1.165 46 K HN 0.413 nan 8.250 nan 0.000 0.301 47 K N 0.324 120.734 120.400 0.017 0.000 2.826 47 K HA 0.023 4.343 4.320 -0.000 0.000 0.292 47 K C -0.320 176.286 176.600 0.011 0.000 0.946 47 K CA -0.739 55.556 56.287 0.012 0.000 0.717 47 K CB 0.049 32.556 32.500 0.013 0.000 1.366 47 K HN 0.004 nan 8.250 nan 0.000 0.357 48 L N -0.494 120.736 121.223 0.011 0.000 4.894 48 L HA -0.331 4.009 4.340 -0.000 0.000 0.391 48 L C 1.447 178.321 176.870 0.007 0.000 0.780 48 L CA 2.081 56.928 54.840 0.011 0.000 2.289 48 L CB -1.688 40.380 42.059 0.014 0.000 1.102 48 L HN 0.677 nan 8.230 nan 0.000 0.635 49 L N -0.330 120.894 121.223 0.002 0.000 2.201 49 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 49 L C 2.079 178.948 176.870 -0.001 0.000 1.105 49 L CA 2.064 56.901 54.840 -0.004 0.000 0.775 49 L CB -0.016 42.035 42.059 -0.012 0.000 0.913 49 L HN 0.535 nan 8.230 nan 0.000 0.440 50 D N 0.169 120.570 120.400 0.002 0.000 2.077 50 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 50 D C 1.820 178.123 176.300 0.005 0.000 0.986 50 D CA 1.656 55.658 54.000 0.003 0.000 0.829 50 D CB -0.109 40.693 40.800 0.004 0.000 0.983 50 D HN 0.427 nan 8.370 nan 0.000 0.453 51 N N 0.722 119.426 118.700 0.008 0.000 2.519 51 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 51 N C 0.259 175.776 175.510 0.012 0.000 1.062 51 N CA 0.607 53.664 53.050 0.011 0.000 0.910 51 N CB -0.371 38.123 38.487 0.013 0.000 0.958 51 N HN 0.190 nan 8.380 nan 0.000 0.445 52 A N -0.164 122.661 122.820 0.008 0.000 2.302 52 A HA 0.640 4.960 4.320 -0.000 0.000 0.285 52 A C 1.266 178.853 177.584 0.005 0.000 1.105 52 A CA 0.174 52.215 52.037 0.007 0.000 0.816 52 A CB 0.695 19.696 19.000 0.002 0.000 1.067 52 A HN 0.642 nan 8.150 nan 0.000 0.489 53 A N -0.146 122.677 122.820 0.005 0.000 4.029 53 A HA -0.127 4.193 4.320 -0.000 0.000 0.268 53 A C 1.685 179.274 177.584 0.008 0.000 0.943 53 A CA 2.266 54.305 52.037 0.004 0.000 1.137 53 A CB -1.898 17.102 19.000 -0.001 0.000 1.074 53 A HN 2.444 nan 8.150 nan 0.000 0.854 54 A N -1.935 120.892 122.820 0.011 0.000 2.095 54 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 54 A C 1.475 179.070 177.584 0.019 0.000 1.162 54 A CA 1.436 53.481 52.037 0.013 0.000 0.753 54 A CB -0.009 18.998 19.000 0.011 0.000 0.840 54 A HN 0.544 nan 8.150 nan 0.000 0.468 55 D N -0.748 119.666 120.400 0.023 0.000 2.454 55 D HA 0.103 4.743 4.640 -0.000 0.000 0.219 55 D C 0.946 177.267 176.300 0.034 0.000 1.081 55 D CA 0.119 54.139 54.000 0.033 0.000 0.867 55 D CB 0.368 41.191 40.800 0.038 0.000 1.054 55 D HN 0.198 nan 8.370 nan 0.000 0.500 56 L N 0.768 122.005 121.223 0.023 0.000 2.612 56 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 56 L C 1.452 178.333 176.870 0.018 0.000 1.140 56 L CA 0.357 55.207 54.840 0.016 0.000 0.896 56 L CB -0.579 41.481 42.059 0.002 0.000 1.065 56 L HN -0.096 nan 8.230 nan 0.000 0.447 57 A N -1.424 121.410 122.820 0.024 0.000 2.508 57 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 57 A C 1.879 179.483 177.584 0.033 0.000 1.226 57 A CA 0.692 52.744 52.037 0.025 0.000 0.947 57 A CB 0.277 19.287 19.000 0.017 0.000 1.079 57 A HN 0.219 nan 8.150 nan 0.000 0.531 58 A N 0.479 123.323 122.820 0.040 0.000 1.963 58 A HA 0.250 4.570 4.320 -0.000 0.000 0.207 58 A C 1.833 179.449 177.584 0.054 0.000 1.243 58 A CA 0.996 53.058 52.037 0.041 0.000 0.728 58 A CB -0.299 18.724 19.000 0.039 0.000 0.895 58 A HN 0.703 nan 8.150 nan 0.000 0.467 59 I N -0.615 120.005 120.570 0.084 0.000 2.676 59 I HA 0.061 4.231 4.170 -0.000 0.000 0.259 59 I C 0.766 177.026 176.117 0.238 0.000 1.194 59 I CA 1.572 62.965 61.300 0.155 0.000 1.473 59 I CB -1.592 36.566 38.000 0.263 0.000 1.096 59 I HN 0.310 nan 8.210 nan 0.000 0.443 60 S N -0.145 115.645 115.700 0.150 0.000 2.911 60 S HA 0.837 5.307 4.470 -0.000 0.000 0.319 60 S C 0.091 174.732 174.600 0.068 0.000 1.154 60 S CA -0.219 58.058 58.200 0.127 0.000 0.857 60 S CB 1.290 64.543 63.200 0.088 0.000 1.279 60 S HN 0.469 nan 8.310 nan 0.000 0.593 61 G N -0.908 107.924 108.800 0.054 0.000 2.552 61 G HA2 0.593 4.553 3.960 -0.000 0.000 0.324 61 G HA3 0.593 4.553 3.960 -0.000 0.000 0.324 61 G C -1.100 173.814 174.900 0.024 0.000 1.217 61 G CA -0.519 44.602 45.100 0.036 0.000 0.989 61 G HN 0.790 nan 8.290 nan 0.000 0.490 62 Q N -1.444 118.367 119.800 0.018 0.000 0.317 62 Q HA -0.163 4.177 4.340 -0.000 0.000 0.301 62 Q C -0.500 175.506 176.000 0.009 0.000 1.090 62 Q CA 0.772 56.582 55.803 0.012 0.000 0.217 62 Q CB -0.590 28.154 28.738 0.010 0.000 5.644 62 Q HN 0.906 nan 8.270 nan 0.000 0.298 63 K N -0.093 120.310 120.400 0.005 0.000 2.378 63 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 63 K C -2.768 173.831 176.600 -0.003 0.000 0.931 63 K CA -1.966 54.322 56.287 0.002 0.000 0.794 63 K CB 1.123 33.625 32.500 0.002 0.000 1.181 63 K HN 0.204 nan 8.250 nan 0.000 0.425 64 P HA 0.072 nan 4.420 nan 0.000 0.268 64 P C -0.764 176.529 177.300 -0.011 0.000 1.208 64 P CA -0.524 62.570 63.100 -0.010 0.000 0.777 64 P CB 0.332 32.025 31.700 -0.013 0.000 0.875 65 L N 2.466 123.681 121.223 -0.013 0.000 2.331 65 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 65 L C -0.745 176.112 176.870 -0.021 0.000 1.022 65 L CA -0.390 54.441 54.840 -0.015 0.000 0.812 65 L CB 1.050 43.102 42.059 -0.012 0.000 1.257 65 L HN 0.243 nan 8.230 nan 0.000 0.435 66 I N 4.038 124.594 120.570 -0.024 0.000 2.282 66 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 66 I C -0.162 175.935 176.117 -0.035 0.000 1.090 66 I CA -0.283 60.995 61.300 -0.036 0.000 1.231 66 I CB 0.575 38.549 38.000 -0.043 0.000 1.434 66 I HN 0.683 nan 8.210 nan 0.000 0.487 67 T N 3.101 117.635 114.554 -0.033 0.000 2.888 67 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 67 T C -0.099 174.582 174.700 -0.031 0.000 1.017 67 T CA -1.009 61.076 62.100 -0.025 0.000 1.022 67 T CB 2.325 71.184 68.868 -0.016 0.000 1.013 67 T HN 0.397 nan 8.240 nan 0.000 0.465 68 K N 1.445 121.834 120.400 -0.019 0.000 2.419 68 K HA 0.811 5.131 4.320 -0.000 0.000 0.246 68 K C 0.090 176.696 176.600 0.009 0.000 1.037 68 K CA -0.833 55.448 56.287 -0.010 0.000 0.982 68 K CB 0.501 33.003 32.500 0.004 0.000 1.283 68 K HN 0.753 nan 8.250 nan 0.000 0.500 69 A N 0.395 123.233 122.820 0.030 0.000 2.274 69 A HA 0.441 4.761 4.320 -0.000 0.000 0.297 69 A C -0.319 177.286 177.584 0.034 0.000 1.191 69 A CA -0.800 51.258 52.037 0.035 0.000 0.889 69 A CB 0.228 19.261 19.000 0.056 0.000 1.294 69 A HN 0.744 nan 8.150 nan 0.000 0.506 70 R N -0.035 120.484 120.500 0.033 0.000 2.234 70 R HA 0.379 4.719 4.340 -0.000 0.000 0.324 70 R C -1.261 175.060 176.300 0.035 0.000 1.054 70 R CA -0.602 55.515 56.100 0.028 0.000 0.912 70 R CB 0.195 30.508 30.300 0.023 0.000 1.030 70 R HN 0.263 nan 8.270 nan 0.000 0.455 71 K N 2.289 122.708 120.400 0.032 0.000 2.160 71 K HA 0.025 4.345 4.320 -0.000 0.000 0.263 71 K C -0.905 175.712 176.600 0.030 0.000 1.120 71 K CA 0.570 56.877 56.287 0.033 0.000 1.115 71 K CB 0.217 32.733 32.500 0.027 0.000 0.971 71 K HN 0.639 nan 8.250 nan 0.000 0.400 72 S N 1.024 116.745 115.700 0.035 0.000 2.417 72 S HA 0.048 4.518 4.470 -0.000 0.000 0.189 72 S C -0.873 173.751 174.600 0.040 0.000 1.005 72 S CA -0.898 57.322 58.200 0.032 0.000 1.116 72 S CB 0.845 64.063 63.200 0.029 0.000 1.343 72 S HN 0.340 nan 8.310 nan 0.000 0.406 73 V N 3.172 123.107 119.914 0.036 0.000 2.814 73 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 73 V C 0.487 176.610 176.094 0.047 0.000 1.089 73 V CA 1.293 63.617 62.300 0.040 0.000 1.212 73 V CB 0.633 32.471 31.823 0.024 0.000 0.912 73 V HN 0.987 nan 8.190 nan 0.000 0.497 74 A N 4.653 127.514 122.820 0.068 0.000 2.686 74 A HA 0.806 5.126 4.320 -0.000 0.000 0.263 74 A C 0.770 178.409 177.584 0.091 0.000 1.264 74 A CA -0.230 51.851 52.037 0.074 0.000 0.799 74 A CB 0.763 19.814 19.000 0.084 0.000 1.363 74 A HN 1.497 nan 8.150 nan 0.000 0.507 75 G N -0.492 108.367 108.800 0.099 0.000 3.455 75 G HA2 0.453 4.413 3.960 -0.000 0.000 0.250 75 G HA3 0.453 4.413 3.960 -0.000 0.000 0.250 75 G C -0.683 174.345 174.900 0.214 0.000 1.071 75 G CA 0.355 45.521 45.100 0.110 0.000 1.812 75 G HN 0.671 nan 8.290 nan 0.000 0.643 76 F N -0.358 119.592 119.950 0.000 0.000 2.693 76 F HA 0.411 4.938 4.527 -0.000 0.000 0.309 76 F C -0.764 175.033 175.800 -0.006 0.000 1.129 76 F CA -1.593 56.406 58.000 -0.001 0.000 0.948 76 F CB 1.439 40.441 39.000 0.005 0.000 1.315 76 F HN -0.235 nan 8.300 nan 0.000 0.447 77 K N 5.237 125.045 120.400 -0.988 0.000 2.165 77 K HA 0.300 4.620 4.320 -0.000 0.000 0.270 77 K C -0.779 175.483 176.600 -0.563 0.000 1.091 77 K CA 0.402 56.267 56.287 -0.704 0.000 1.019 77 K CB -0.209 31.873 32.500 -0.696 0.000 1.101 77 K HN 0.665 nan 8.250 nan 0.000 0.397 78 I N 1.301 121.734 120.570 -0.228 0.000 2.610 78 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 78 I C -0.260 175.824 176.117 -0.055 0.000 1.163 78 I CA -0.776 60.476 61.300 -0.080 0.000 1.044 78 I CB 1.758 39.815 38.000 0.094 0.000 1.251 78 I HN 0.439 nan 8.210 nan 0.000 0.424 79 R N 4.327 124.788 120.500 -0.065 0.000 2.523 79 R HA 0.460 4.800 4.340 -0.000 0.000 0.229 79 R C -0.830 175.482 176.300 0.020 0.000 1.265 79 R CA -0.599 55.477 56.100 -0.039 0.000 1.081 79 R CB 0.785 31.041 30.300 -0.074 0.000 1.540 79 R HN 0.533 nan 8.270 nan 0.000 0.560 80 Q N 0.190 120.005 119.800 0.026 0.000 2.394 80 Q HA 0.283 4.623 4.340 -0.000 0.000 0.259 80 Q C -0.594 175.443 176.000 0.062 0.000 1.021 80 Q CA 0.022 55.852 55.803 0.044 0.000 0.805 80 Q CB 1.633 30.388 28.738 0.027 0.000 1.226 80 Q HN 0.939 nan 8.270 nan 0.000 0.476 81 G N 2.748 111.602 108.800 0.089 0.000 2.754 81 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 81 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 81 G C -1.285 173.715 174.900 0.167 0.000 1.121 81 G CA -0.655 44.502 45.100 0.094 0.000 0.954 81 G HN 0.459 nan 8.290 nan 0.000 0.511 82 Y N 0.975 121.283 120.300 0.013 0.000 2.327 82 Y HA 0.584 5.134 4.550 0.000 0.000 0.325 82 Y C -2.430 173.481 175.900 0.018 0.000 0.999 82 Y CA -2.869 55.239 58.100 0.014 0.000 1.195 82 Y CB 2.082 40.552 38.460 0.016 0.000 1.132 82 Y HN 0.139 nan 8.280 nan 0.000 0.455 83 P HA 0.090 nan 4.420 nan 0.000 0.257 83 P C -1.245 175.810 177.300 -0.409 0.000 1.189 83 P CA 0.741 63.649 63.100 -0.320 0.000 0.780 83 P CB -0.042 31.495 31.700 -0.272 0.000 0.772 84 I N -0.333 120.125 120.570 -0.186 0.000 2.894 84 I HA 0.835 5.005 4.170 -0.000 0.000 0.302 84 I C 0.941 177.029 176.117 -0.049 0.000 1.188 84 I CA -0.587 60.649 61.300 -0.107 0.000 1.014 84 I CB 1.706 39.707 38.000 0.000 0.000 1.242 84 I HN 0.512 nan 8.210 nan 0.000 0.430 85 G N 2.394 111.176 108.800 -0.030 0.000 5.353 85 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.283 85 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.283 85 G C 0.755 175.640 174.900 -0.026 0.000 1.457 85 G CA 0.592 45.681 45.100 -0.018 0.000 0.951 85 G HN 2.241 nan 8.290 nan 0.000 0.731 86 C N 1.153 120.433 119.300 -0.032 0.000 3.044 86 C HA 0.192 4.652 4.460 -0.000 0.000 0.280 86 C C 0.290 175.266 174.990 -0.022 0.000 1.109 86 C CA 1.653 60.652 59.018 -0.031 0.000 2.542 86 C CB -2.270 25.448 27.740 -0.037 0.000 1.546 86 C HN 1.872 nan 8.230 nan 0.000 0.467 87 K N 3.632 124.020 120.400 -0.019 0.000 2.371 87 K HA 0.919 5.239 4.320 -0.000 0.000 0.251 87 K C -1.028 175.562 176.600 -0.017 0.000 0.934 87 K CA -0.927 55.349 56.287 -0.018 0.000 0.798 87 K CB 1.714 34.205 32.500 -0.016 0.000 1.204 87 K HN 0.436 nan 8.250 nan 0.000 0.427 88 V N 1.278 121.181 119.914 -0.019 0.000 2.610 88 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 88 V C -1.308 174.774 176.094 -0.020 0.000 1.067 88 V CA -0.546 61.744 62.300 -0.016 0.000 0.894 88 V CB 1.935 33.750 31.823 -0.014 0.000 1.015 88 V HN 0.953 nan 8.190 nan 0.000 0.432 89 T N 7.012 121.556 114.554 -0.017 0.000 2.881 89 T HA 0.825 5.175 4.350 -0.000 0.000 0.290 89 T C -1.264 173.429 174.700 -0.011 0.000 1.000 89 T CA -0.442 61.647 62.100 -0.019 0.000 0.978 89 T CB 0.955 69.810 68.868 -0.021 0.000 0.997 89 T HN 0.701 nan 8.240 nan 0.000 0.443 90 L N 2.837 124.056 121.223 -0.007 0.000 2.479 90 L HA 0.867 5.207 4.340 -0.000 0.000 0.255 90 L C -0.568 176.310 176.870 0.013 0.000 1.026 90 L CA -1.225 53.617 54.840 0.003 0.000 0.842 90 L CB 1.299 43.362 42.059 0.007 0.000 1.444 90 L HN 0.995 nan 8.230 nan 0.000 0.409 91 R N -0.438 120.075 120.500 0.021 0.000 3.768 91 R HA 0.901 5.241 4.340 -0.000 0.000 0.220 91 R C 0.448 176.777 176.300 0.048 0.000 1.021 91 R CA -0.046 56.078 56.100 0.039 0.000 0.793 91 R CB 0.148 30.468 30.300 0.033 0.000 1.507 91 R HN 1.185 nan 8.270 nan 0.000 0.397 92 G N -0.670 108.166 108.800 0.061 0.000 2.905 92 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.196 92 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.196 92 G C 0.265 175.229 174.900 0.106 0.000 1.044 92 G CA 0.407 45.547 45.100 0.066 0.000 0.778 92 G HN 0.803 nan 8.290 nan 0.000 0.474 93 E N -0.652 119.631 120.200 0.139 0.000 1.916 93 E HA 0.088 4.438 4.350 -0.000 0.000 0.163 93 E C 1.320 178.053 176.600 0.222 0.000 0.816 93 E CA -0.108 56.420 56.400 0.214 0.000 1.258 93 E CB -0.641 29.142 29.700 0.139 0.000 2.604 93 E HN 0.330 nan 8.360 nan 0.000 0.627 94 R N 0.480 121.082 120.500 0.170 0.000 2.055 94 R HA 0.259 4.599 4.340 -0.000 0.000 0.226 94 R C 1.156 177.593 176.300 0.229 0.000 1.135 94 R CA 0.636 56.836 56.100 0.166 0.000 0.959 94 R CB -0.205 30.166 30.300 0.119 0.000 0.854 94 R HN 0.141 nan 8.270 nan 0.000 0.431 95 M N 0.581 120.299 119.600 0.196 0.000 3.447 95 M HA -0.127 4.353 4.480 -0.000 0.000 0.217 95 M C 0.423 176.884 176.300 0.269 0.000 1.597 95 M CA 0.585 56.001 55.300 0.193 0.000 1.695 95 M CB -0.545 32.107 32.600 0.088 0.000 1.196 95 M HN 0.335 nan 8.290 nan 0.000 0.538 96 W N 0.704 122.087 121.300 0.139 0.000 2.646 96 W HA -0.001 4.659 4.660 0.000 0.000 0.162 96 W C 1.412 178.020 176.519 0.147 0.000 0.850 96 W CA 0.325 57.748 57.345 0.129 0.000 1.165 96 W CB 0.286 29.823 29.460 0.129 0.000 0.644 96 W HN 0.579 nan 8.180 nan 0.000 0.771 97 E N -0.474 119.947 120.200 0.369 0.000 2.190 97 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 97 E C 1.514 178.247 176.600 0.222 0.000 0.978 97 E CA 0.517 57.024 56.400 0.178 0.000 0.839 97 E CB -1.082 28.639 29.700 0.035 0.000 0.787 97 E HN -0.017 nan 8.360 nan 0.000 0.473 98 F N 0.422 120.471 119.950 0.165 0.000 2.772 98 F HA 0.151 4.678 4.527 0.000 0.000 0.302 98 F C 0.477 176.373 175.800 0.161 0.000 1.225 98 F CA 0.086 58.151 58.000 0.107 0.000 1.429 98 F CB -0.012 39.026 39.000 0.064 0.000 1.104 98 F HN 0.024 nan 8.300 nan 0.000 0.550 99 F N -0.791 119.329 119.950 0.282 0.000 2.746 99 F HA 0.198 4.725 4.527 -0.000 0.000 0.320 99 F C 1.598 177.587 175.800 0.316 0.000 1.097 99 F CA 0.051 58.207 58.000 0.260 0.000 1.195 99 F CB -0.008 39.120 39.000 0.213 0.000 1.056 99 F HN 0.064 nan 8.300 nan 0.000 0.562 100 E N 0.058 120.497 120.200 0.398 0.000 2.290 100 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 100 E C 1.772 178.471 176.600 0.165 0.000 0.938 100 E CA -0.213 56.425 56.400 0.397 0.000 1.018 100 E CB -0.077 29.788 29.700 0.274 0.000 1.042 100 E HN 0.174 nan 8.360 nan 0.000 0.483 101 R N 0.632 121.143 120.500 0.018 0.000 2.343 101 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 101 R C 1.619 177.842 176.300 -0.129 0.000 1.023 101 R CA 0.114 56.164 56.100 -0.083 0.000 1.084 101 R CB 0.094 30.284 30.300 -0.183 0.000 0.956 101 R HN 0.228 nan 8.270 nan 0.000 0.478 102 L N -0.364 120.814 121.223 -0.073 0.000 2.445 102 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 102 L C 0.156 177.026 176.870 -0.001 0.000 1.053 102 L CA 0.886 55.704 54.840 -0.036 0.000 0.841 102 L CB 0.652 42.734 42.059 0.039 0.000 1.074 102 L HN -0.009 nan 8.230 nan 0.000 0.479 103 I N 0.423 120.952 120.570 -0.068 0.000 2.778 103 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 103 I C 0.039 176.025 176.117 -0.218 0.000 1.236 103 I CA 0.183 61.398 61.300 -0.141 0.000 1.089 103 I CB -0.519 37.339 38.000 -0.237 0.000 1.601 103 I HN 0.178 nan 8.210 nan 0.000 0.573 104 T N 1.596 116.072 114.554 -0.130 0.000 3.853 104 T HA 0.202 4.552 4.350 -0.000 0.000 0.296 104 T C 0.345 175.001 174.700 -0.074 0.000 0.928 104 T CA 0.125 62.145 62.100 -0.133 0.000 1.190 104 T CB 0.481 69.307 68.868 -0.070 0.000 1.066 104 T HN 0.216 nan 8.240 nan 0.000 0.458 105 I N 0.487 121.034 120.570 -0.039 0.000 2.924 105 I HA 0.898 5.068 4.170 -0.000 0.000 0.316 105 I C 1.379 177.484 176.117 -0.019 0.000 1.014 105 I CA -0.774 60.507 61.300 -0.031 0.000 1.106 105 I CB 0.334 38.327 38.000 -0.012 0.000 1.311 105 I HN 0.461 nan 8.210 nan 0.000 0.502 106 A N 1.238 124.034 122.820 -0.040 0.000 4.284 106 A HA -0.100 4.219 4.320 -0.000 0.000 0.264 106 A C 0.615 178.116 177.584 -0.138 0.000 0.856 106 A CA 1.750 53.749 52.037 -0.063 0.000 1.165 106 A CB -2.628 16.391 19.000 0.032 0.000 1.059 106 A HN 2.183 nan 8.150 nan 0.000 0.803 107 V N -3.659 116.173 119.914 -0.136 0.000 2.655 107 V HA 0.706 4.826 4.120 -0.000 0.000 0.301 107 V C -2.895 173.071 176.094 -0.214 0.000 1.082 107 V CA -1.534 60.640 62.300 -0.210 0.000 0.899 107 V CB 1.989 33.738 31.823 -0.124 0.000 1.014 107 V HN 0.504 nan 8.190 nan 0.000 0.429 108 P HA 0.499 nan 4.420 nan 0.000 0.275 108 P C -0.467 176.478 177.300 -0.590 0.000 1.276 108 P CA -0.023 62.632 63.100 -0.741 0.000 0.782 108 P CB 1.118 32.244 31.700 -0.956 0.000 0.851 109 R N 3.870 124.067 120.500 -0.506 0.000 2.498 109 R HA 0.197 4.537 4.340 -0.000 0.000 0.196 109 R C 0.013 176.193 176.300 -0.200 0.000 1.269 109 R CA 0.163 56.096 56.100 -0.279 0.000 1.262 109 R CB -0.783 29.408 30.300 -0.183 0.000 1.415 109 R HN 0.195 nan 8.270 nan 0.000 0.784 110 I N 0.223 120.690 120.570 -0.172 0.000 5.146 110 I HA 0.345 4.515 4.170 -0.000 0.000 0.233 110 I C 1.652 177.772 176.117 0.005 0.000 0.965 110 I CA 0.505 61.757 61.300 -0.079 0.000 1.750 110 I CB -0.301 37.679 38.000 -0.033 0.000 1.492 110 I HN 0.438 nan 8.210 nan 0.000 0.465 111 R N 0.049 120.607 120.500 0.097 0.000 2.273 111 R HA 0.095 4.435 4.340 -0.000 0.000 0.117 111 R C -1.030 175.343 176.300 0.120 0.000 0.876 111 R CA 0.307 56.461 56.100 0.090 0.000 2.412 111 R CB 0.407 30.729 30.300 0.036 0.000 1.475 111 R HN 0.314 nan 8.270 nan 0.000 0.504 112 D N 1.858 122.347 120.400 0.149 0.000 3.453 112 D HA 0.171 4.811 4.640 -0.000 0.000 0.312 112 D C -0.717 175.620 176.300 0.061 0.000 1.349 112 D CA -0.323 53.713 54.000 0.059 0.000 0.739 112 D CB 0.095 40.900 40.800 0.008 0.000 1.312 112 D HN 0.104 nan 8.370 nan 0.000 0.628 113 F N 0.006 119.940 119.950 -0.027 0.000 2.471 113 F HA 0.469 4.996 4.527 -0.000 0.000 0.353 113 F C 1.321 177.108 175.800 -0.022 0.000 1.113 113 F CA -0.645 57.340 58.000 -0.025 0.000 1.262 113 F CB 0.791 39.776 39.000 -0.024 0.000 1.146 113 F HN -0.241 nan 8.300 nan 0.000 0.578 114 R N 1.638 122.117 120.500 -0.036 0.000 1.967 114 R HA 0.536 4.876 4.340 -0.000 0.000 0.184 114 R C 1.397 177.639 176.300 -0.097 0.000 1.350 114 R CA 0.573 56.601 56.100 -0.119 0.000 1.232 114 R CB -0.915 29.353 30.300 -0.053 0.000 0.813 114 R HN 1.025 nan 8.270 nan 0.000 0.512 115 G N -0.070 108.727 108.800 -0.005 0.000 3.382 115 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 115 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 115 G C -0.325 174.557 174.900 -0.031 0.000 1.025 115 G CA -0.194 44.925 45.100 0.031 0.000 0.869 115 G HN 0.256 nan 8.290 nan 0.000 0.458 116 L N 0.495 121.670 121.223 -0.080 0.000 2.282 116 L HA 0.920 5.260 4.340 -0.000 0.000 0.288 116 L C -0.229 176.516 176.870 -0.209 0.000 1.033 116 L CA -0.729 54.025 54.840 -0.144 0.000 0.807 116 L CB 1.918 43.923 42.059 -0.089 0.000 1.209 116 L HN 0.104 nan 8.230 nan 0.000 0.423 117 S N 2.544 117.994 115.700 -0.417 0.000 2.501 117 S HA 0.834 5.304 4.470 -0.000 0.000 0.301 117 S C 0.069 174.508 174.600 -0.269 0.000 1.096 117 S CA -0.208 57.771 58.200 -0.367 0.000 1.063 117 S CB 1.593 64.494 63.200 -0.498 0.000 1.042 117 S HN 1.016 nan 8.310 nan 0.000 0.494 118 A N 3.915 126.669 122.820 -0.111 0.000 2.313 118 A HA 0.477 4.797 4.320 -0.000 0.000 0.261 118 A C 0.232 177.827 177.584 0.018 0.000 1.090 118 A CA -0.446 51.566 52.037 -0.041 0.000 0.807 118 A CB 0.161 19.141 19.000 -0.033 0.000 1.055 118 A HN 0.713 nan 8.150 nan 0.000 0.492 119 K N 1.661 122.083 120.400 0.036 0.000 2.250 119 K HA 0.080 4.400 4.320 -0.000 0.000 0.277 119 K C 1.039 177.610 176.600 -0.049 0.000 1.091 119 K CA 0.386 56.699 56.287 0.042 0.000 1.046 119 K CB -0.238 32.253 32.500 -0.014 0.000 0.982 119 K HN 0.720 nan 8.250 nan 0.000 0.429 120 S N 4.046 119.679 115.700 -0.112 0.000 2.472 120 S HA -0.138 4.332 4.470 -0.000 0.000 0.213 120 S C 0.941 175.480 174.600 -0.103 0.000 1.064 120 S CA 1.149 59.207 58.200 -0.238 0.000 1.144 120 S CB -0.444 62.284 63.200 -0.785 0.000 1.085 120 S HN 0.652 nan 8.310 nan 0.000 0.405 121 F N 2.650 122.387 119.950 -0.355 0.000 2.408 121 F HA 0.431 4.958 4.527 -0.000 0.000 0.303 121 F C 1.172 176.936 175.800 -0.060 0.000 1.268 121 F CA -0.770 57.143 58.000 -0.144 0.000 1.218 121 F CB 0.076 39.034 39.000 -0.070 0.000 1.283 121 F HN 0.352 nan 8.300 nan 0.000 0.545 122 D N -1.432 118.803 120.400 -0.275 0.000 3.081 122 D HA 0.177 4.817 4.640 -0.000 0.000 0.243 122 D C 0.739 176.886 176.300 -0.255 0.000 1.388 122 D CA 0.687 54.477 54.000 -0.350 0.000 1.245 122 D CB -0.008 40.707 40.800 -0.142 0.000 1.319 122 D HN 0.754 nan 8.370 nan 0.000 0.377 123 G N 0.559 109.348 108.800 -0.017 0.000 4.855 123 G HA2 0.535 4.495 3.960 -0.000 0.000 0.275 123 G HA3 0.535 4.495 3.960 -0.000 0.000 0.275 123 G C -0.181 174.816 174.900 0.162 0.000 1.282 123 G CA -0.456 44.682 45.100 0.065 0.000 0.930 123 G HN 0.055 nan 8.290 nan 0.000 0.575 124 R N -1.378 119.325 120.500 0.338 0.000 3.278 124 R HA 0.675 5.015 4.340 -0.000 0.000 0.256 124 R C 1.097 177.540 176.300 0.238 0.000 1.230 124 R CA -0.240 56.012 56.100 0.253 0.000 1.006 124 R CB 0.453 30.871 30.300 0.196 0.000 1.440 124 R HN 0.105 nan 8.270 nan 0.000 0.449 125 G N -0.551 108.291 108.800 0.069 0.000 2.826 125 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.197 125 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.197 125 G C -0.152 174.666 174.900 -0.138 0.000 1.072 125 G CA -0.149 44.910 45.100 -0.068 0.000 0.733 125 G HN 0.468 nan 8.290 nan 0.000 0.674 126 N N 0.259 118.937 118.700 -0.036 0.000 2.429 126 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 126 N C 0.313 175.828 175.510 0.008 0.000 1.272 126 N CA -0.469 52.578 53.050 -0.005 0.000 0.921 126 N CB 0.428 38.929 38.487 0.023 0.000 1.128 126 N HN 0.203 nan 8.380 nan 0.000 0.481 127 Y N 3.383 123.593 120.300 -0.150 0.000 3.025 127 Y HA 0.131 4.681 4.550 0.000 0.000 0.522 127 Y C 0.783 176.709 175.900 0.043 0.000 1.476 127 Y CA 0.497 58.540 58.100 -0.096 0.000 2.213 127 Y CB 0.165 38.570 38.460 -0.091 0.000 1.780 127 Y HN 0.499 nan 8.280 nan 0.000 0.671 128 S N -1.134 114.646 115.700 0.133 0.000 2.815 128 S HA 0.683 5.153 4.470 -0.000 0.000 0.296 128 S C -1.350 173.355 174.600 0.176 0.000 1.224 128 S CA -0.327 57.916 58.200 0.072 0.000 0.938 128 S CB 1.852 65.019 63.200 -0.054 0.000 1.285 128 S HN 0.602 nan 8.310 nan 0.000 0.549 129 M N -0.562 119.101 119.600 0.106 0.000 3.493 129 M HA 0.700 5.180 4.480 -0.000 0.000 0.300 129 M C -1.454 174.888 176.300 0.070 0.000 1.288 129 M CA -0.331 55.038 55.300 0.115 0.000 0.867 129 M CB 0.620 33.285 32.600 0.107 0.000 1.735 129 M HN 1.207 nan 8.290 nan 0.000 0.518 130 G N 0.780 109.620 108.800 0.066 0.000 3.532 130 G HA2 0.482 4.442 3.960 -0.000 0.000 0.272 130 G HA3 0.482 4.442 3.960 -0.000 0.000 0.272 130 G C -2.018 172.910 174.900 0.046 0.000 3.843 130 G CA 0.126 45.254 45.100 0.046 0.000 0.482 130 G HN 0.971 nan 8.290 nan 0.000 0.274 131 V N 1.977 121.922 119.914 0.051 0.000 2.732 131 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 131 V C 0.687 176.804 176.094 0.038 0.000 1.053 131 V CA -0.885 61.444 62.300 0.049 0.000 0.957 131 V CB 1.515 33.378 31.823 0.068 0.000 1.018 131 V HN 0.650 nan 8.190 nan 0.000 0.452 132 R N 2.107 122.624 120.500 0.028 0.000 2.611 132 R HA 0.291 4.631 4.340 -0.000 0.000 0.243 132 R C 1.083 177.396 176.300 0.023 0.000 1.260 132 R CA 0.181 56.294 56.100 0.021 0.000 1.095 132 R CB 0.288 30.596 30.300 0.013 0.000 1.259 132 R HN 0.904 nan 8.270 nan 0.000 0.575 133 E N -0.068 120.142 120.200 0.018 0.000 2.250 133 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 133 E C 0.077 176.684 176.600 0.013 0.000 0.986 133 E CA 0.628 57.040 56.400 0.021 0.000 0.849 133 E CB 0.032 29.744 29.700 0.019 0.000 0.797 133 E HN 0.204 nan 8.360 nan 0.000 0.482 134 Q N 0.761 120.559 119.800 -0.003 0.000 2.368 134 Q HA 0.513 4.853 4.340 -0.000 0.000 0.256 134 Q C -1.505 174.458 176.000 -0.062 0.000 0.980 134 Q CA -0.342 55.449 55.803 -0.019 0.000 0.887 134 Q CB 0.571 29.301 28.738 -0.013 0.000 1.221 134 Q HN 0.190 nan 8.270 nan 0.000 0.458 135 I N 3.728 124.233 120.570 -0.107 0.000 2.828 135 I HA 0.458 4.628 4.170 -0.000 0.000 0.302 135 I C -1.025 174.890 176.117 -0.337 0.000 1.101 135 I CA -0.701 60.434 61.300 -0.276 0.000 1.031 135 I CB 2.015 39.774 38.000 -0.403 0.000 1.231 135 I HN 0.478 nan 8.210 nan 0.000 0.427 136 I N 4.958 125.254 120.570 -0.458 0.000 2.382 136 I HA 0.463 4.633 4.170 -0.000 0.000 0.285 136 I C -0.925 174.944 176.117 -0.414 0.000 1.007 136 I CA -0.054 61.062 61.300 -0.307 0.000 1.142 136 I CB 0.548 38.452 38.000 -0.160 0.000 1.289 136 I HN 0.173 nan 8.210 nan 0.000 0.453 137 F N 6.856 126.810 119.950 0.007 0.000 2.556 137 F HA 0.573 5.100 4.527 -0.000 0.000 0.327 137 F C -1.382 174.411 175.800 -0.011 0.000 1.059 137 F CA -1.929 56.065 58.000 -0.009 0.000 0.953 137 F CB 1.251 40.251 39.000 0.001 0.000 1.227 137 F HN 0.331 nan 8.300 nan 0.000 0.478 138 P HA -0.056 nan 4.420 nan 0.000 0.236 138 P C -0.037 177.303 177.300 0.066 0.000 1.177 138 P CA 0.878 64.029 63.100 0.085 0.000 0.773 138 P CB 0.120 31.845 31.700 0.042 0.000 0.878 139 E N -0.222 120.022 120.200 0.074 0.000 2.499 139 E HA 0.394 4.744 4.350 -0.000 0.000 0.207 139 E C -0.113 176.529 176.600 0.070 0.000 1.034 139 E CA -0.792 55.624 56.400 0.027 0.000 1.098 139 E CB -0.403 29.259 29.700 -0.064 0.000 1.148 139 E HN 0.112 nan 8.360 nan 0.000 0.447 140 I N 0.202 120.845 120.570 0.122 0.000 2.752 140 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 140 I C -1.375 174.825 176.117 0.138 0.000 1.219 140 I CA -1.122 60.258 61.300 0.132 0.000 1.030 140 I CB 2.025 40.138 38.000 0.190 0.000 1.259 140 I HN 0.039 nan 8.210 nan 0.000 0.423 141 D N 4.414 124.880 120.400 0.111 0.000 2.399 141 D HA -0.009 4.631 4.640 -0.000 0.000 0.241 141 D C 0.330 176.710 176.300 0.133 0.000 1.133 141 D CA 0.292 54.364 54.000 0.120 0.000 0.890 141 D CB 0.894 41.698 40.800 0.007 0.000 1.201 141 D HN 0.554 nan 8.370 nan 0.000 0.432 142 Y N 0.715 121.026 120.300 0.019 0.000 2.490 142 Y HA 0.254 4.804 4.550 -0.000 0.000 0.285 142 Y C 0.378 176.284 175.900 0.010 0.000 1.117 142 Y CA -0.252 57.856 58.100 0.012 0.000 1.262 142 Y CB 0.288 38.751 38.460 0.006 0.000 1.043 142 Y HN 0.136 nan 8.280 nan 0.000 0.553 143 D N 0.355 120.436 120.400 -0.531 0.000 2.337 143 D HA 0.204 4.844 4.640 -0.000 0.000 0.238 143 D C -0.498 175.633 176.300 -0.283 0.000 1.331 143 D CA -0.016 53.763 54.000 -0.369 0.000 0.967 143 D CB 0.777 41.319 40.800 -0.430 0.000 1.382 143 D HN 0.486 nan 8.370 nan 0.000 0.549 144 K N -0.205 120.104 120.400 -0.150 0.000 1.658 144 K HA 0.039 4.359 4.320 -0.000 0.000 0.116 144 K C -1.192 175.377 176.600 -0.051 0.000 2.136 144 K CA -0.046 56.181 56.287 -0.099 0.000 0.963 144 K CB -0.395 32.040 32.500 -0.108 0.000 2.269 144 K HN 0.020 nan 8.250 nan 0.000 0.354 145 V N 3.033 122.925 119.914 -0.037 0.000 2.383 145 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 145 V C -0.419 175.673 176.094 -0.004 0.000 1.036 145 V CA -0.509 61.786 62.300 -0.008 0.000 0.889 145 V CB 1.326 33.157 31.823 0.013 0.000 0.985 145 V HN 0.307 nan 8.190 nan 0.000 0.459 146 D N 5.161 125.561 120.400 -0.000 0.000 2.210 146 D HA 0.267 4.907 4.640 -0.000 0.000 0.249 146 D C 0.031 176.337 176.300 0.011 0.000 1.062 146 D CA -0.368 53.633 54.000 0.002 0.000 0.891 146 D CB 0.768 41.568 40.800 0.000 0.000 1.186 146 D HN 0.437 nan 8.370 nan 0.000 0.432 147 R N 1.607 122.114 120.500 0.012 0.000 2.080 147 R HA -0.117 4.223 4.340 -0.000 0.000 0.362 147 R C -0.396 175.918 176.300 0.024 0.000 1.156 147 R CA 0.221 56.331 56.100 0.017 0.000 0.964 147 R CB -2.241 28.069 30.300 0.016 0.000 2.865 147 R HN 0.401 nan 8.270 nan 0.000 0.490 148 V N 1.032 120.961 119.914 0.025 0.000 2.655 148 V HA 0.415 4.535 4.120 -0.000 0.000 0.300 148 V C 1.066 177.184 176.094 0.040 0.000 1.044 148 V CA -0.335 61.985 62.300 0.034 0.000 1.095 148 V CB 1.466 33.305 31.823 0.027 0.000 0.952 148 V HN 0.542 nan 8.190 nan 0.000 0.485 149 R N 3.462 123.996 120.500 0.057 0.000 2.532 149 R HA 0.692 5.032 4.340 -0.000 0.000 0.295 149 R C -0.178 176.169 176.300 0.078 0.000 0.968 149 R CA 0.060 56.197 56.100 0.061 0.000 0.916 149 R CB 1.764 32.102 30.300 0.064 0.000 1.124 149 R HN 1.113 nan 8.270 nan 0.000 0.463 150 G N 5.479 114.319 108.800 0.067 0.000 2.990 150 G HA2 0.284 4.244 3.960 -0.000 0.000 0.300 150 G HA3 0.284 4.244 3.960 -0.000 0.000 0.300 150 G C -1.284 173.657 174.900 0.069 0.000 1.498 150 G CA -0.441 44.705 45.100 0.076 0.000 1.074 150 G HN 0.402 nan 8.290 nan 0.000 0.542 151 L N 2.267 123.539 121.223 0.082 0.000 2.334 151 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 151 L C -0.239 176.667 176.870 0.061 0.000 1.036 151 L CA -0.424 54.450 54.840 0.057 0.000 0.807 151 L CB 1.621 43.704 42.059 0.039 0.000 1.231 151 L HN 0.405 nan 8.230 nan 0.000 0.438 152 D N 3.433 123.859 120.400 0.043 0.000 2.274 152 D HA 0.314 4.954 4.640 -0.000 0.000 0.256 152 D C 0.066 176.387 176.300 0.036 0.000 1.274 152 D CA 0.191 54.218 54.000 0.046 0.000 0.998 152 D CB 1.008 41.831 40.800 0.038 0.000 1.139 152 D HN 0.408 nan 8.370 nan 0.000 0.540 153 I N -1.952 118.642 120.570 0.040 0.000 2.627 153 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 153 I C -0.427 175.714 176.117 0.040 0.000 1.202 153 I CA -0.715 60.600 61.300 0.024 0.000 1.050 153 I CB 0.997 39.014 38.000 0.029 0.000 1.264 153 I HN 0.329 nan 8.210 nan 0.000 0.429 154 T N 3.520 118.089 114.554 0.025 0.000 2.883 154 T HA 0.896 5.246 4.350 -0.000 0.000 0.284 154 T C -0.413 174.312 174.700 0.042 0.000 1.041 154 T CA -0.896 61.230 62.100 0.043 0.000 1.007 154 T CB 2.762 71.646 68.868 0.028 0.000 1.220 154 T HN 0.860 nan 8.240 nan 0.000 0.552 155 I N 1.538 122.135 120.570 0.045 0.000 2.702 155 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 155 I C -0.784 175.339 176.117 0.010 0.000 1.342 155 I CA -0.579 60.745 61.300 0.039 0.000 1.063 155 I CB 1.905 39.943 38.000 0.064 0.000 1.331 155 I HN 1.080 nan 8.210 nan 0.000 0.427 156 T N 2.952 117.502 114.554 -0.006 0.000 2.817 156 T HA 0.701 5.051 4.350 -0.000 0.000 0.293 156 T C 0.001 174.678 174.700 -0.039 0.000 0.964 156 T CA -0.193 61.894 62.100 -0.021 0.000 1.085 156 T CB 1.220 70.075 68.868 -0.022 0.000 0.921 156 T HN 0.701 nan 8.240 nan 0.000 0.502 157 T N -1.259 113.269 114.554 -0.045 0.000 2.900 157 T HA 0.612 4.962 4.350 -0.000 0.000 0.303 157 T C 0.032 174.706 174.700 -0.043 0.000 1.142 157 T CA -0.834 61.233 62.100 -0.056 0.000 1.007 157 T CB 1.670 70.494 68.868 -0.073 0.000 1.156 157 T HN 0.767 nan 8.240 nan 0.000 0.490 158 T N -0.500 114.028 114.554 -0.043 0.000 3.326 158 T HA 0.699 5.049 4.350 -0.000 0.000 0.274 158 T C 0.465 175.153 174.700 -0.019 0.000 1.608 158 T CA -0.482 61.601 62.100 -0.028 0.000 1.433 158 T CB -0.336 68.512 68.868 -0.033 0.000 1.034 158 T HN 1.039 nan 8.240 nan 0.000 0.694 159 A N 2.289 125.105 122.820 -0.007 0.000 2.246 159 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 159 A C 1.309 178.913 177.584 0.033 0.000 1.103 159 A CA -0.797 51.249 52.037 0.014 0.000 0.844 159 A CB 0.815 19.833 19.000 0.029 0.000 1.136 159 A HN 0.555 nan 8.150 nan 0.000 0.500 160 K N -0.845 119.581 120.400 0.044 0.000 2.474 160 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 160 K C 0.095 176.735 176.600 0.066 0.000 1.220 160 K CA 1.005 57.319 56.287 0.044 0.000 0.966 160 K CB -0.102 32.412 32.500 0.022 0.000 1.049 160 K HN 0.765 nan 8.250 nan 0.000 0.554 161 S N 1.153 116.907 115.700 0.089 0.000 2.595 161 S HA 0.280 4.750 4.470 -0.000 0.000 0.281 161 S C 0.515 175.220 174.600 0.175 0.000 1.117 161 S CA -0.346 57.919 58.200 0.108 0.000 0.873 161 S CB 2.004 65.252 63.200 0.080 0.000 1.108 161 S HN 0.147 nan 8.310 nan 0.000 0.477 162 D N 1.216 121.719 120.400 0.173 0.000 2.092 162 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 162 D C 0.672 177.124 176.300 0.254 0.000 0.994 162 D CA 1.870 56.009 54.000 0.231 0.000 0.828 162 D CB -0.853 39.969 40.800 0.037 0.000 0.963 162 D HN 0.769 nan 8.370 nan 0.000 0.450 163 E N 0.159 120.466 120.200 0.178 0.000 2.816 163 E HA 0.056 4.406 4.350 -0.000 0.000 0.260 163 E C 0.992 177.698 176.600 0.177 0.000 1.414 163 E CA -0.173 56.337 56.400 0.184 0.000 1.074 163 E CB 0.140 29.968 29.700 0.214 0.000 1.123 163 E HN 0.115 nan 8.360 nan 0.000 0.664 164 E N -1.676 118.640 120.200 0.193 0.000 3.912 164 E HA -0.204 4.146 4.350 -0.000 0.000 0.335 164 E C -0.062 176.600 176.600 0.103 0.000 0.654 164 E CA 1.737 58.231 56.400 0.157 0.000 1.177 164 E CB -1.442 28.326 29.700 0.114 0.000 1.650 164 E HN 0.697 nan 8.360 nan 0.000 0.430 165 G N -1.534 107.330 108.800 0.108 0.000 2.788 165 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 165 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 165 G C 0.032 174.957 174.900 0.042 0.000 1.305 165 G CA 0.249 45.387 45.100 0.062 0.000 1.005 165 G HN 0.061 nan 8.290 nan 0.000 0.496 166 R N -1.923 118.552 120.500 -0.041 0.000 3.995 166 R HA -0.241 4.099 4.340 -0.000 0.000 0.445 166 R C 1.853 178.073 176.300 -0.134 0.000 0.997 166 R CA 2.020 58.045 56.100 -0.126 0.000 1.513 166 R CB -1.859 28.416 30.300 -0.042 0.000 2.145 166 R HN 0.918 nan 8.270 nan 0.000 0.533 167 A N 0.125 122.914 122.820 -0.052 0.000 2.169 167 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 167 A C 1.741 179.301 177.584 -0.039 0.000 1.153 167 A CA 1.157 53.175 52.037 -0.032 0.000 0.756 167 A CB -0.186 18.827 19.000 0.023 0.000 0.813 167 A HN 0.277 nan 8.150 nan 0.000 0.471 168 L N -3.081 118.112 121.223 -0.050 0.000 2.463 168 L HA 0.360 4.700 4.340 -0.000 0.000 0.219 168 L C 1.839 178.609 176.870 -0.166 0.000 1.088 168 L CA 0.865 55.673 54.840 -0.054 0.000 0.849 168 L CB -0.835 41.261 42.059 0.063 0.000 1.012 168 L HN 0.194 nan 8.230 nan 0.000 0.468 169 L N 0.587 121.703 121.223 -0.178 0.000 2.095 169 L HA 0.186 4.526 4.340 -0.000 0.000 0.204 169 L C 2.203 178.886 176.870 -0.312 0.000 1.080 169 L CA 1.086 55.799 54.840 -0.212 0.000 0.759 169 L CB -0.156 41.727 42.059 -0.294 0.000 0.914 169 L HN 0.341 nan 8.230 nan 0.000 0.439 170 A N -0.704 121.907 122.820 -0.348 0.000 2.346 170 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 170 A C 1.417 178.725 177.584 -0.460 0.000 1.323 170 A CA 0.632 52.361 52.037 -0.515 0.000 0.940 170 A CB -0.594 18.282 19.000 -0.207 0.000 0.943 170 A HN 0.484 nan 8.150 nan 0.000 0.501 171 A N -2.463 120.171 122.820 -0.310 0.000 2.431 171 A HA 0.574 4.894 4.320 -0.000 0.000 0.239 171 A C 0.625 178.239 177.584 0.050 0.000 1.230 171 A CA 0.534 52.519 52.037 -0.087 0.000 0.928 171 A CB 0.038 18.991 19.000 -0.078 0.000 1.006 171 A HN 0.811 nan 8.150 nan 0.000 0.520 172 F N -1.053 118.688 119.950 -0.348 0.000 2.673 172 F HA 0.198 4.725 4.527 -0.000 0.000 0.416 172 F C -1.632 174.036 175.800 -0.219 0.000 0.857 172 F CA -0.248 57.666 58.000 -0.143 0.000 0.916 172 F CB 0.461 39.459 39.000 -0.003 0.000 1.185 172 F HN 0.028 nan 8.300 nan 0.000 0.579 173 D N 1.823 122.003 120.400 -0.367 0.000 2.443 173 D HA 0.441 5.081 4.640 -0.000 0.000 0.221 173 D C -0.784 175.258 176.300 -0.430 0.000 1.097 173 D CA 0.375 54.163 54.000 -0.354 0.000 0.865 173 D CB 0.519 41.185 40.800 -0.222 0.000 1.034 173 D HN -0.104 nan 8.370 nan 0.000 0.511 174 F N 1.254 121.181 119.950 -0.038 0.000 2.639 174 F HA 0.594 5.121 4.527 -0.000 0.000 0.339 174 F C -1.636 174.186 175.800 0.037 0.000 1.071 174 F CA -2.117 55.906 58.000 0.038 0.000 0.994 174 F CB 0.301 39.314 39.000 0.022 0.000 1.341 174 F HN 0.115 nan 8.300 nan 0.000 0.498 175 P HA 0.471 nan 4.420 nan 0.000 0.293 175 P C -1.642 175.946 177.300 0.481 0.000 1.304 175 P CA -0.251 63.090 63.100 0.401 0.000 0.767 175 P CB 0.714 32.548 31.700 0.225 0.000 1.247 176 F N -0.782 119.322 119.950 0.256 0.000 3.819 176 F HA 0.214 4.741 4.527 -0.000 0.000 0.429 176 F C -0.442 175.452 175.800 0.157 0.000 0.922 176 F CA -0.379 57.744 58.000 0.205 0.000 1.630 176 F CB 0.240 39.375 39.000 0.224 0.000 2.537 176 F HN 0.074 nan 8.300 nan 0.000 0.827 177 R N 1.870 122.490 120.500 0.201 0.000 2.546 177 R HA 0.587 4.927 4.340 -0.000 0.000 0.266 177 R C -0.369 176.034 176.300 0.172 0.000 1.086 177 R CA -0.887 55.315 56.100 0.170 0.000 1.160 177 R CB 1.164 31.504 30.300 0.066 0.000 1.138 177 R HN 0.314 nan 8.270 nan 0.000 0.567 178 K N 0.000 120.489 120.400 0.148 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.367 56.287 0.133 0.000 0.838 178 K CB 0.000 32.584 32.500 0.140 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543