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 1bq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.066 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 K N 1.298 121.738 120.400 0.067 0.000 2.427 2 K HA 0.773 5.088 4.320 -0.008 0.000 0.252 2 K C -1.801 174.849 176.600 0.082 0.000 0.931 2 K CA -0.844 55.489 56.287 0.076 0.000 0.793 2 K CB 1.803 34.343 32.500 0.067 0.000 1.211 2 K HN 0.435 nan 8.250 nan 0.000 0.426 3 L N 4.242 125.523 121.223 0.097 0.000 2.385 3 L HA 0.537 4.872 4.340 -0.008 0.000 0.273 3 L C -1.755 175.166 176.870 0.084 0.000 0.990 3 L CA -0.588 54.315 54.840 0.104 0.000 0.821 3 L CB 2.153 44.286 42.059 0.123 0.000 1.279 3 L HN 0.386 nan 8.230 nan 0.000 0.412 4 V N 5.961 125.914 119.914 0.065 0.000 2.409 4 V HA 0.503 4.619 4.120 -0.008 0.000 0.291 4 V C -0.283 175.839 176.094 0.047 0.000 1.020 4 V CA -0.555 61.769 62.300 0.040 0.000 0.848 4 V CB 1.415 33.253 31.823 0.025 0.000 0.990 4 V HN 0.597 nan 8.190 nan 0.000 0.430 5 L N 5.205 126.454 121.223 0.043 0.000 2.313 5 L HA 0.732 5.067 4.340 -0.008 0.000 0.283 5 L C -0.755 176.139 176.870 0.039 0.000 1.013 5 L CA -0.739 54.122 54.840 0.035 0.000 0.816 5 L CB 1.976 44.054 42.059 0.032 0.000 1.236 5 L HN 0.367 nan 8.230 nan 0.000 0.419 6 V N 3.680 123.614 119.914 0.033 0.000 2.482 6 V HA 0.363 4.479 4.120 -0.008 0.000 0.295 6 V C -0.051 176.047 176.094 0.007 0.000 1.026 6 V CA -0.608 61.712 62.300 0.033 0.000 0.856 6 V CB 1.995 33.837 31.823 0.030 0.000 1.001 6 V HN 0.694 nan 8.190 nan 0.000 0.424 7 R N 3.722 124.218 120.500 -0.006 0.000 2.234 7 R HA 0.299 4.634 4.340 -0.008 0.000 0.324 7 R C 0.109 176.329 176.300 -0.132 0.000 1.054 7 R CA -0.587 55.455 56.100 -0.096 0.000 0.912 7 R CB 0.441 30.686 30.300 -0.091 0.000 1.030 7 R HN 0.984 nan 8.270 nan 0.000 0.455 8 H N 1.879 120.913 119.070 -0.060 0.000 3.038 8 H HA 0.159 4.711 4.556 -0.008 0.000 0.338 8 H C 0.706 176.031 175.328 -0.005 0.000 1.041 8 H CA 0.148 56.166 56.048 -0.050 0.000 1.394 8 H CB 0.409 30.111 29.762 -0.101 0.000 1.357 8 H HN 0.733 nan 8.280 nan 0.000 0.600 9 G N 2.244 111.110 108.800 0.110 0.000 2.527 9 G HA2 -0.006 3.950 3.960 -0.008 0.000 0.279 9 G HA3 -0.006 3.950 3.960 -0.008 0.000 0.279 9 G C -0.285 174.707 174.900 0.153 0.000 1.374 9 G CA -0.797 44.350 45.100 0.079 0.000 1.053 9 G HN 0.853 nan 8.290 nan 0.000 0.539 10 Q N -0.856 119.007 119.800 0.105 0.000 2.414 10 Q HA 0.235 4.571 4.340 -0.008 0.000 0.288 10 Q C 0.595 176.682 176.000 0.146 0.000 1.086 10 Q CA 0.667 56.542 55.803 0.119 0.000 0.943 10 Q CB 0.582 29.369 28.738 0.082 0.000 1.282 10 Q HN 0.616 nan 8.270 nan 0.000 0.438 11 S N -0.058 115.733 115.700 0.152 0.000 2.677 11 S HA 0.245 4.710 4.470 -0.008 0.000 0.304 11 S C 0.348 175.032 174.600 0.141 0.000 1.108 11 S CA -0.911 57.362 58.200 0.122 0.000 0.944 11 S CB 1.435 64.700 63.200 0.109 0.000 1.127 11 S HN 0.660 nan 8.310 nan 0.000 0.511 12 E N -0.484 119.796 120.200 0.134 0.000 2.463 12 E HA -0.069 4.276 4.350 -0.008 0.000 0.201 12 E C -0.123 176.749 176.600 0.452 0.000 1.045 12 E CA 1.033 57.572 56.400 0.231 0.000 0.872 12 E CB -0.044 29.782 29.700 0.210 0.000 0.797 12 E HN 0.709 nan 8.360 nan 0.000 0.538 13 W N 0.007 121.322 121.300 0.025 0.000 3.127 13 W HA 0.184 4.841 4.660 -0.005 0.000 0.344 13 W C 1.532 178.043 176.519 -0.014 0.000 1.151 13 W CA -0.898 56.447 57.345 0.000 0.000 1.765 13 W CB -0.475 28.982 29.460 -0.006 0.000 1.085 13 W HN 0.045 nan 8.180 nan 0.000 0.596 14 N N 1.180 120.002 118.700 0.203 0.000 2.396 14 N HA -0.143 4.593 4.740 -0.008 0.000 0.180 14 N C 0.603 176.141 175.510 0.047 0.000 1.028 14 N CA 1.338 54.453 53.050 0.108 0.000 0.893 14 N CB 0.433 38.982 38.487 0.104 0.000 0.967 14 N HN 0.138 nan 8.380 nan 0.000 0.440 15 E N 0.064 120.290 120.200 0.044 0.000 2.340 15 E HA 0.095 4.440 4.350 -0.008 0.000 0.194 15 E C 1.379 177.954 176.600 -0.043 0.000 0.996 15 E CA 0.466 56.869 56.400 0.005 0.000 0.869 15 E CB 0.240 29.952 29.700 0.020 0.000 0.835 15 E HN 0.234 nan 8.360 nan 0.000 0.493 16 K N 0.474 120.828 120.400 -0.077 0.000 2.365 16 K HA 0.092 4.407 4.320 -0.008 0.000 0.197 16 K C 0.138 176.608 176.600 -0.216 0.000 1.042 16 K CA 0.313 56.490 56.287 -0.183 0.000 0.987 16 K CB -0.007 32.287 32.500 -0.342 0.000 0.779 16 K HN 0.105 nan 8.250 nan 0.000 0.484 17 N N 0.804 119.400 118.700 -0.172 0.000 2.780 17 N HA -0.156 4.579 4.740 -0.008 0.000 0.248 17 N C -1.258 174.058 175.510 -0.323 0.000 1.102 17 N CA -0.146 52.780 53.050 -0.207 0.000 0.697 17 N CB -0.792 37.588 38.487 -0.177 0.000 1.028 17 N HN 0.085 nan 8.380 nan 0.000 0.554 18 L N 1.117 122.145 121.223 -0.325 0.000 2.317 18 L HA 0.499 4.834 4.340 -0.008 0.000 0.281 18 L C 0.187 176.957 176.870 -0.167 0.000 1.024 18 L CA -0.799 53.809 54.840 -0.387 0.000 0.810 18 L CB 0.786 42.375 42.059 -0.785 0.000 1.240 18 L HN -0.070 nan 8.230 nan 0.000 0.427 19 F N 1.468 121.339 119.950 -0.131 0.000 2.541 19 F HA 0.078 4.600 4.527 -0.008 0.000 0.378 19 F C 1.503 177.322 175.800 0.033 0.000 1.068 19 F CA 0.168 58.020 58.000 -0.247 0.000 1.199 19 F CB 0.759 39.364 39.000 -0.659 0.000 1.091 19 F HN 0.531 nan 8.300 nan 0.000 0.555 20 T N 1.424 116.178 114.554 0.333 0.000 2.914 20 T HA 0.300 4.645 4.350 -0.008 0.000 0.240 20 T C 1.712 176.536 174.700 0.207 0.000 1.025 20 T CA 0.635 62.908 62.100 0.289 0.000 1.198 20 T CB -0.815 68.163 68.868 0.183 0.000 0.892 20 T HN 0.897 nan 8.240 nan 0.000 0.417 21 G N 0.861 109.851 108.800 0.315 0.000 2.602 21 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.310 21 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.310 21 G C 0.518 175.536 174.900 0.197 0.000 1.183 21 G CA 0.544 45.813 45.100 0.282 0.000 0.979 21 G HN 0.461 nan 8.290 nan 0.000 0.545 22 W N 1.256 122.437 121.300 -0.198 0.000 3.139 22 W HA 0.493 5.148 4.660 -0.008 0.000 0.260 22 W C 1.360 177.824 176.519 -0.092 0.000 1.312 22 W CA 0.207 57.465 57.345 -0.146 0.000 1.606 22 W CB -0.482 28.904 29.460 -0.123 0.000 1.118 22 W HN 0.338 nan 8.180 nan 0.000 0.675 23 V N 2.181 122.136 119.914 0.067 0.000 2.540 23 V HA -0.153 3.962 4.120 -0.008 0.000 0.297 23 V C 0.517 176.518 176.094 -0.156 0.000 1.024 23 V CA 0.110 62.393 62.300 -0.028 0.000 1.105 23 V CB 0.254 31.988 31.823 -0.147 0.000 0.938 23 V HN -0.141 nan 8.190 nan 0.000 0.482 24 D N 4.784 125.126 120.400 -0.096 0.000 2.597 24 D HA 0.089 4.725 4.640 -0.008 0.000 0.228 24 D C -0.063 176.113 176.300 -0.206 0.000 1.120 24 D CA 0.277 54.199 54.000 -0.130 0.000 1.083 24 D CB 0.097 40.852 40.800 -0.075 0.000 1.116 24 D HN 0.296 nan 8.370 nan 0.000 0.487 25 V N 2.788 122.502 119.914 -0.333 0.000 2.732 25 V HA 0.162 4.277 4.120 -0.008 0.000 0.297 25 V C 0.813 176.770 176.094 -0.227 0.000 1.060 25 V CA -0.324 61.727 62.300 -0.415 0.000 1.038 25 V CB 1.383 32.733 31.823 -0.788 0.000 1.003 25 V HN 0.277 nan 8.190 nan 0.000 0.481 26 K N 3.084 123.394 120.400 -0.150 0.000 2.109 26 K HA 0.468 4.784 4.320 -0.008 0.000 0.243 26 K C -0.752 175.821 176.600 -0.044 0.000 1.006 26 K CA -0.830 55.407 56.287 -0.083 0.000 0.917 26 K CB 0.990 33.464 32.500 -0.043 0.000 1.081 26 K HN 0.308 nan 8.250 nan 0.000 0.468 27 L N 1.082 122.289 121.223 -0.026 0.000 2.452 27 L HA 0.035 4.370 4.340 -0.008 0.000 0.267 27 L C 0.543 177.432 176.870 0.033 0.000 1.188 27 L CA 0.742 55.590 54.840 0.013 0.000 0.821 27 L CB 0.999 43.066 42.059 0.013 0.000 1.102 27 L HN 0.804 nan 8.230 nan 0.000 0.470 28 S N 1.361 117.093 115.700 0.052 0.000 2.690 28 S HA 0.599 5.065 4.470 -0.008 0.000 0.285 28 S C 1.027 175.652 174.600 0.042 0.000 1.135 28 S CA -0.173 58.059 58.200 0.054 0.000 1.020 28 S CB 0.765 64.004 63.200 0.066 0.000 1.159 28 S HN 0.685 nan 8.310 nan 0.000 0.534 29 A N 0.365 123.209 122.820 0.039 0.000 1.969 29 A HA -0.015 4.300 4.320 -0.008 0.000 0.218 29 A C 2.128 179.731 177.584 0.032 0.000 1.169 29 A CA 1.562 53.618 52.037 0.032 0.000 0.635 29 A CB -0.834 18.183 19.000 0.028 0.000 0.810 29 A HN 0.849 nan 8.150 nan 0.000 0.445 30 K N -0.546 119.875 120.400 0.036 0.000 2.155 30 K HA -0.044 4.271 4.320 -0.008 0.000 0.203 30 K C 2.032 178.656 176.600 0.040 0.000 1.052 30 K CA 1.030 57.338 56.287 0.035 0.000 0.948 30 K CB -0.418 32.104 32.500 0.036 0.000 0.728 30 K HN 0.380 nan 8.250 nan 0.000 0.448 31 G N 1.139 109.969 108.800 0.050 0.000 2.459 31 G HA2 -0.296 3.660 3.960 -0.008 0.000 0.217 31 G HA3 -0.296 3.660 3.960 -0.008 0.000 0.217 31 G C 1.304 176.233 174.900 0.048 0.000 1.183 31 G CA 0.691 45.828 45.100 0.062 0.000 0.776 31 G HN 0.407 nan 8.290 nan 0.000 0.552 32 Q N -0.123 119.700 119.800 0.038 0.000 2.096 32 Q HA -0.177 4.158 4.340 -0.008 0.000 0.204 32 Q C 2.723 178.739 176.000 0.027 0.000 0.982 32 Q CA 1.548 57.369 55.803 0.029 0.000 0.850 32 Q CB -0.236 28.516 28.738 0.023 0.000 0.901 32 Q HN 0.602 nan 8.270 nan 0.000 0.422 33 Q N 0.656 120.472 119.800 0.027 0.000 2.124 33 Q HA -0.180 4.155 4.340 -0.008 0.000 0.202 33 Q C 1.895 177.909 176.000 0.024 0.000 0.977 33 Q CA 1.276 57.093 55.803 0.023 0.000 0.850 33 Q CB 0.011 28.762 28.738 0.022 0.000 0.901 33 Q HN 0.446 nan 8.270 nan 0.000 0.429 34 E N 0.648 120.864 120.200 0.027 0.000 2.072 34 E HA -0.184 4.161 4.350 -0.008 0.000 0.191 34 E C 2.076 178.693 176.600 0.028 0.000 0.985 34 E CA 0.849 57.265 56.400 0.026 0.000 0.801 34 E CB -0.186 29.531 29.700 0.029 0.000 0.750 34 E HN 0.358 nan 8.360 nan 0.000 0.452 35 A N 1.916 124.755 122.820 0.032 0.000 1.873 35 A HA -0.208 4.107 4.320 -0.008 0.000 0.218 35 A C 2.468 180.067 177.584 0.025 0.000 1.193 35 A CA 2.077 54.132 52.037 0.030 0.000 0.629 35 A CB -0.848 18.169 19.000 0.028 0.000 0.826 35 A HN 0.305 nan 8.150 nan 0.000 0.447 36 A N -0.752 122.083 122.820 0.024 0.000 2.019 36 A HA -0.136 4.180 4.320 -0.008 0.000 0.219 36 A C 2.142 179.741 177.584 0.025 0.000 1.164 36 A CA 2.132 54.183 52.037 0.023 0.000 0.644 36 A CB -0.407 18.606 19.000 0.022 0.000 0.805 36 A HN 0.489 nan 8.150 nan 0.000 0.449 37 R N 0.170 120.685 120.500 0.024 0.000 2.115 37 R HA 0.106 4.442 4.340 -0.008 0.000 0.226 37 R C 2.059 178.376 176.300 0.029 0.000 1.100 37 R CA 1.696 57.811 56.100 0.025 0.000 0.980 37 R CB -0.848 29.464 30.300 0.021 0.000 0.875 37 R HN 0.343 nan 8.270 nan 0.000 0.445 38 A N -0.173 122.665 122.820 0.030 0.000 1.858 38 A HA -0.008 4.307 4.320 -0.008 0.000 0.216 38 A C 2.399 180.003 177.584 0.033 0.000 1.190 38 A CA 1.654 53.712 52.037 0.035 0.000 0.617 38 A CB -1.498 17.522 19.000 0.034 0.000 0.827 38 A HN 0.503 nan 8.150 nan 0.000 0.443 39 G N -0.529 108.289 108.800 0.029 0.000 2.440 39 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.218 39 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.218 39 G C 1.416 176.339 174.900 0.038 0.000 1.154 39 G CA 1.090 46.209 45.100 0.030 0.000 0.767 39 G HN 0.664 nan 8.290 nan 0.000 0.552 40 E N -0.183 120.039 120.200 0.036 0.000 2.153 40 E HA -0.002 4.343 4.350 -0.008 0.000 0.194 40 E C 2.514 179.137 176.600 0.039 0.000 0.988 40 E CA 0.349 56.772 56.400 0.039 0.000 0.811 40 E CB -0.131 29.589 29.700 0.033 0.000 0.746 40 E HN 0.393 nan 8.360 nan 0.000 0.466 41 L N 0.492 121.737 121.223 0.036 0.000 2.109 41 L HA -0.150 4.186 4.340 -0.008 0.000 0.207 41 L C 2.285 179.172 176.870 0.028 0.000 1.086 41 L CA 0.615 55.476 54.840 0.036 0.000 0.760 41 L CB -0.165 41.921 42.059 0.044 0.000 0.910 41 L HN 0.184 nan 8.230 nan 0.000 0.437 42 L N -0.300 120.940 121.223 0.027 0.000 1.994 42 L HA -0.256 4.079 4.340 -0.008 0.000 0.208 42 L C 2.725 179.596 176.870 0.003 0.000 1.071 42 L CA 1.478 56.323 54.840 0.008 0.000 0.745 42 L CB -0.516 41.557 42.059 0.024 0.000 0.892 42 L HN 0.259 nan 8.230 nan 0.000 0.431 43 K N 0.278 120.716 120.400 0.064 0.000 2.001 43 K HA -0.237 4.079 4.320 -0.008 0.000 0.208 43 K C 2.067 178.722 176.600 0.091 0.000 1.048 43 K CA 1.626 57.991 56.287 0.131 0.000 0.932 43 K CB -0.046 32.532 32.500 0.130 0.000 0.715 43 K HN 0.261 nan 8.250 nan 0.000 0.437 44 E N 0.689 120.922 120.200 0.056 0.000 2.038 44 E HA -0.220 4.126 4.350 -0.008 0.000 0.195 44 E C 1.248 177.859 176.600 0.019 0.000 1.000 44 E CA 1.517 57.942 56.400 0.042 0.000 0.803 44 E CB 0.105 29.825 29.700 0.034 0.000 0.750 44 E HN 0.009 nan 8.360 nan 0.000 0.448 45 K N 0.775 121.174 120.400 -0.002 0.000 2.505 45 K HA 0.060 4.375 4.320 -0.008 0.000 0.192 45 K C -0.478 176.065 176.600 -0.095 0.000 1.025 45 K CA 0.198 56.470 56.287 -0.025 0.000 1.086 45 K CB -0.011 32.491 32.500 0.004 0.000 0.840 45 K HN 0.134 nan 8.250 nan 0.000 0.514 46 K N -0.316 119.986 120.400 -0.164 0.000 4.387 46 K HA -0.146 4.169 4.320 -0.008 0.000 0.290 46 K C -1.224 174.967 176.600 -0.682 0.000 0.936 46 K CA 0.210 56.210 56.287 -0.477 0.000 0.890 46 K CB -1.558 30.817 32.500 -0.210 0.000 1.617 46 K HN -0.115 nan 8.250 nan 0.000 0.437 47 V N 2.959 122.463 119.914 -0.684 0.000 2.380 47 V HA 0.256 4.371 4.120 -0.008 0.000 0.286 47 V C -0.852 175.007 176.094 -0.392 0.000 1.015 47 V CA -0.705 61.350 62.300 -0.408 0.000 0.834 47 V CB 0.712 32.455 31.823 -0.133 0.000 1.009 47 V HN 0.266 nan 8.190 nan 0.000 0.428 48 Y N 5.228 125.553 120.300 0.041 0.000 2.717 48 Y HA 0.481 5.027 4.550 -0.008 0.000 0.329 48 Y C -2.246 173.658 175.900 0.006 0.000 1.017 48 Y CA -3.700 54.416 58.100 0.026 0.000 1.275 48 Y CB 0.486 38.975 38.460 0.050 0.000 1.109 48 Y HN 0.455 nan 8.280 nan 0.000 0.511 49 P HA 0.021 nan 4.420 nan 0.000 0.266 49 P C 0.164 177.443 177.300 -0.035 0.000 1.195 49 P CA 0.380 63.491 63.100 0.018 0.000 0.768 49 P CB 1.269 32.954 31.700 -0.026 0.000 0.838 50 D N 0.751 121.138 120.400 -0.021 0.000 2.394 50 D HA 0.061 4.696 4.640 -0.008 0.000 0.226 50 D C 0.341 176.583 176.300 -0.096 0.000 0.990 50 D CA 0.728 54.708 54.000 -0.034 0.000 0.902 50 D CB 0.526 41.355 40.800 0.048 0.000 1.038 50 D HN 0.164 nan 8.370 nan 0.000 0.499 51 V N 0.871 120.741 119.914 -0.074 0.000 2.962 51 V HA 0.579 4.695 4.120 -0.008 0.000 0.313 51 V C -1.908 174.108 176.094 -0.131 0.000 1.099 51 V CA -0.870 61.357 62.300 -0.121 0.000 0.971 51 V CB 2.712 34.482 31.823 -0.089 0.000 1.028 51 V HN -0.047 nan 8.190 nan 0.000 0.430 52 L N 5.547 126.632 121.223 -0.230 0.000 2.362 52 L HA 0.742 5.077 4.340 -0.008 0.000 0.271 52 L C -1.912 174.778 176.870 -0.300 0.000 1.002 52 L CA -0.147 54.594 54.840 -0.165 0.000 0.818 52 L CB 2.063 44.047 42.059 -0.126 0.000 1.298 52 L HN 0.704 nan 8.230 nan 0.000 0.420 53 Y N 2.387 122.711 120.300 0.039 0.000 2.361 53 Y HA 0.672 5.218 4.550 -0.008 0.000 0.337 53 Y C 0.229 176.157 175.900 0.046 0.000 0.965 53 Y CA -0.369 57.780 58.100 0.081 0.000 1.091 53 Y CB 2.283 40.834 38.460 0.151 0.000 1.182 53 Y HN 0.730 nan 8.280 nan 0.000 0.450 54 T N -1.295 113.360 114.554 0.168 0.000 2.907 54 T HA 0.716 5.061 4.350 -0.008 0.000 0.290 54 T C 0.117 174.848 174.700 0.051 0.000 1.066 54 T CA -0.734 61.410 62.100 0.074 0.000 1.012 54 T CB 1.427 70.305 68.868 0.016 0.000 1.184 54 T HN 0.578 nan 8.240 nan 0.000 0.522 55 S N 0.495 116.215 115.700 0.034 0.000 2.632 55 S HA 0.412 4.878 4.470 -0.008 0.000 0.267 55 S C 0.676 175.282 174.600 0.009 0.000 1.193 55 S CA -0.860 57.360 58.200 0.034 0.000 1.003 55 S CB 0.254 63.566 63.200 0.186 0.000 1.073 55 S HN 0.704 nan 8.310 nan 0.000 0.553 56 K N 0.022 120.412 120.400 -0.017 0.000 2.437 56 K HA 0.327 4.643 4.320 -0.008 0.000 0.198 56 K C -0.489 176.059 176.600 -0.086 0.000 1.024 56 K CA 0.060 56.313 56.287 -0.056 0.000 1.148 56 K CB -0.521 31.946 32.500 -0.055 0.000 0.860 56 K HN 0.512 nan 8.250 nan 0.000 0.515 57 L N 0.830 122.035 121.223 -0.030 0.000 2.264 57 L HA 0.152 4.487 4.340 -0.008 0.000 0.289 57 L C 1.451 178.294 176.870 -0.045 0.000 1.044 57 L CA -0.326 54.493 54.840 -0.034 0.000 0.807 57 L CB 1.648 43.714 42.059 0.011 0.000 1.192 57 L HN -0.037 nan 8.230 nan 0.000 0.425 58 S N 2.144 117.796 115.700 -0.080 0.000 2.392 58 S HA -0.250 4.215 4.470 -0.008 0.000 0.232 58 S C 1.940 176.472 174.600 -0.113 0.000 1.041 58 S CA 2.011 60.159 58.200 -0.087 0.000 1.026 58 S CB -0.312 62.838 63.200 -0.083 0.000 0.845 58 S HN 0.755 nan 8.310 nan 0.000 0.465 59 R N 1.470 121.867 120.500 -0.171 0.000 2.120 59 R HA 0.058 4.393 4.340 -0.008 0.000 0.234 59 R C 2.150 178.276 176.300 -0.291 0.000 1.123 59 R CA 1.384 57.322 56.100 -0.270 0.000 0.975 59 R CB -0.476 29.552 30.300 -0.454 0.000 0.866 59 R HN 0.372 nan 8.270 nan 0.000 0.446 60 A N 1.470 124.111 122.820 -0.298 0.000 1.943 60 A HA 0.160 4.476 4.320 -0.008 0.000 0.213 60 A C 2.184 179.712 177.584 -0.092 0.000 1.181 60 A CA 0.358 52.278 52.037 -0.196 0.000 0.653 60 A CB -0.150 18.660 19.000 -0.317 0.000 0.833 60 A HN 0.247 nan 8.150 nan 0.000 0.451 61 I N -0.349 120.171 120.570 -0.083 0.000 2.286 61 I HA -0.305 3.860 4.170 -0.008 0.000 0.248 61 I C 2.725 178.816 176.117 -0.043 0.000 1.115 61 I CA 1.359 62.627 61.300 -0.052 0.000 1.392 61 I CB -0.378 37.593 38.000 -0.049 0.000 1.065 61 I HN 0.419 nan 8.210 nan 0.000 0.418 62 Q N 0.147 119.918 119.800 -0.049 0.000 2.079 62 Q HA -0.161 4.175 4.340 -0.008 0.000 0.200 62 Q C 2.277 178.267 176.000 -0.016 0.000 0.974 62 Q CA 2.022 57.806 55.803 -0.032 0.000 0.840 62 Q CB -0.120 28.597 28.738 -0.034 0.000 0.898 62 Q HN 0.480 nan 8.270 nan 0.000 0.430 63 T N 0.786 115.332 114.554 -0.012 0.000 2.788 63 T HA -0.164 4.182 4.350 -0.008 0.000 0.268 63 T C 1.816 176.517 174.700 0.002 0.000 1.044 63 T CA 1.183 63.290 62.100 0.012 0.000 1.139 63 T CB -0.241 68.653 68.868 0.044 0.000 0.867 63 T HN 0.381 nan 8.240 nan 0.000 0.454 64 A N 2.234 125.047 122.820 -0.011 0.000 1.858 64 A HA -0.148 4.167 4.320 -0.008 0.000 0.216 64 A C 2.135 179.706 177.584 -0.021 0.000 1.190 64 A CA 1.863 53.890 52.037 -0.017 0.000 0.617 64 A CB -0.945 18.041 19.000 -0.024 0.000 0.827 64 A HN 0.625 nan 8.150 nan 0.000 0.443 65 N N -0.316 118.371 118.700 -0.022 0.000 2.149 65 N HA -0.137 4.598 4.740 -0.008 0.000 0.188 65 N C 1.627 177.131 175.510 -0.010 0.000 1.019 65 N CA 1.517 54.555 53.050 -0.019 0.000 0.857 65 N CB -0.325 38.152 38.487 -0.016 0.000 0.997 65 N HN 0.533 nan 8.380 nan 0.000 0.426 66 I N 0.923 121.491 120.570 -0.003 0.000 2.193 66 I HA -0.167 3.998 4.170 -0.008 0.000 0.240 66 I C 2.527 178.649 176.117 0.007 0.000 1.084 66 I CA 0.643 61.945 61.300 0.005 0.000 1.365 66 I CB -0.334 37.672 38.000 0.010 0.000 1.064 66 I HN 0.120 nan 8.210 nan 0.000 0.410 67 A N 1.035 123.859 122.820 0.006 0.000 1.883 67 A HA -0.181 4.134 4.320 -0.008 0.000 0.217 67 A C 2.309 179.895 177.584 0.004 0.000 1.186 67 A CA 1.546 53.589 52.037 0.010 0.000 0.624 67 A CB -0.978 18.029 19.000 0.011 0.000 0.822 67 A HN 0.383 nan 8.150 nan 0.000 0.444 68 L N -0.675 120.540 121.223 -0.014 0.000 2.083 68 L HA -0.177 4.159 4.340 -0.008 0.000 0.209 68 L C 2.757 179.618 176.870 -0.015 0.000 1.083 68 L CA 1.504 56.324 54.840 -0.033 0.000 0.752 68 L CB -0.509 41.507 42.059 -0.071 0.000 0.899 68 L HN 0.520 nan 8.230 nan 0.000 0.433 69 E N 0.806 121.005 120.200 -0.003 0.000 2.085 69 E HA -0.233 4.113 4.350 -0.008 0.000 0.194 69 E C 1.993 178.607 176.600 0.023 0.000 0.994 69 E CA 1.300 57.708 56.400 0.013 0.000 0.801 69 E CB 0.159 29.866 29.700 0.013 0.000 0.743 69 E HN 0.287 nan 8.360 nan 0.000 0.453 70 K N -0.013 120.401 120.400 0.023 0.000 2.148 70 K HA -0.010 4.306 4.320 -0.008 0.000 0.204 70 K C 1.762 178.388 176.600 0.044 0.000 1.050 70 K CA 0.984 57.290 56.287 0.032 0.000 0.942 70 K CB -0.205 32.313 32.500 0.030 0.000 0.724 70 K HN 0.138 nan 8.250 nan 0.000 0.446 71 A N 0.988 123.834 122.820 0.043 0.000 2.275 71 A HA 0.010 4.325 4.320 -0.008 0.000 0.212 71 A C -0.255 177.372 177.584 0.071 0.000 1.201 71 A CA 0.161 52.239 52.037 0.068 0.000 0.843 71 A CB -0.006 19.034 19.000 0.066 0.000 0.873 71 A HN 0.296 nan 8.150 nan 0.000 0.492 72 D N -1.048 119.385 120.400 0.055 0.000 2.945 72 D HA -0.155 4.480 4.640 -0.008 0.000 0.225 72 D C 0.310 176.660 176.300 0.083 0.000 1.158 72 D CA 0.914 54.961 54.000 0.078 0.000 0.805 72 D CB -0.737 40.118 40.800 0.090 0.000 1.098 72 D HN 0.620 nan 8.370 nan 0.000 0.426 73 R N 0.104 120.578 120.500 -0.044 0.000 2.700 73 R HA 0.140 4.476 4.340 -0.008 0.000 0.399 73 R C 1.504 177.526 176.300 -0.464 0.000 1.115 73 R CA -0.598 55.310 56.100 -0.321 0.000 1.058 73 R CB 0.269 30.384 30.300 -0.308 0.000 1.389 73 R HN -0.029 nan 8.270 nan 0.000 0.582 74 L N 1.398 122.515 121.223 -0.178 0.000 2.450 74 L HA -0.107 4.228 4.340 -0.008 0.000 0.224 74 L C 1.790 178.615 176.870 -0.074 0.000 1.149 74 L CA 1.388 56.170 54.840 -0.097 0.000 0.816 74 L CB -0.383 41.685 42.059 0.015 0.000 0.932 74 L HN 0.475 nan 8.230 nan 0.000 0.449 75 W N 0.401 121.699 121.300 -0.003 0.000 2.576 75 W HA 0.126 4.782 4.660 -0.007 0.000 0.270 75 W C 1.017 177.528 176.519 -0.013 0.000 1.255 75 W CA -0.394 56.945 57.345 -0.009 0.000 1.314 75 W CB -1.365 28.089 29.460 -0.010 0.000 1.101 75 W HN 0.103 nan 8.180 nan 0.000 0.595 76 I N 2.589 122.785 120.570 -0.623 0.000 3.003 76 I HA 0.072 4.237 4.170 -0.008 0.000 0.294 76 I C -1.491 174.539 176.117 -0.144 0.000 1.237 76 I CA -1.559 59.466 61.300 -0.459 0.000 1.417 76 I CB -0.530 37.069 38.000 -0.667 0.000 1.340 76 I HN -0.319 nan 8.210 nan 0.000 0.594 77 P HA 0.040 nan 4.420 nan 0.000 0.265 77 P C -0.708 176.501 177.300 -0.151 0.000 1.193 77 P CA -0.042 63.017 63.100 -0.069 0.000 0.765 77 P CB 1.484 33.154 31.700 -0.049 0.000 0.823 78 V N 3.620 123.454 119.914 -0.133 0.000 2.577 78 V HA 0.421 4.536 4.120 -0.008 0.000 0.303 78 V C -0.932 175.074 176.094 -0.147 0.000 1.042 78 V CA -0.595 61.607 62.300 -0.163 0.000 0.872 78 V CB 1.634 33.398 31.823 -0.100 0.000 0.998 78 V HN 0.545 nan 8.190 nan 0.000 0.423 79 N N 5.154 123.723 118.700 -0.218 0.000 2.240 79 N HA 0.752 5.487 4.740 -0.008 0.000 0.302 79 N C -1.344 174.219 175.510 0.088 0.000 1.106 79 N CA -0.893 52.122 53.050 -0.058 0.000 0.778 79 N CB 2.006 40.453 38.487 -0.066 0.000 1.431 79 N HN 0.640 nan 8.380 nan 0.000 0.479 80 R N 0.363 120.942 120.500 0.133 0.000 2.750 80 R HA 0.778 5.114 4.340 -0.008 0.000 0.281 80 R C -1.232 175.098 176.300 0.051 0.000 0.972 80 R CA -0.975 55.181 56.100 0.093 0.000 0.912 80 R CB 2.183 32.505 30.300 0.036 0.000 1.187 80 R HN 0.469 nan 8.270 nan 0.000 0.464 81 S N 1.412 117.051 115.700 -0.102 0.000 2.543 81 S HA 0.202 4.668 4.470 -0.008 0.000 0.271 81 S C 0.307 174.792 174.600 -0.191 0.000 1.148 81 S CA -0.938 57.099 58.200 -0.271 0.000 0.914 81 S CB 0.762 63.301 63.200 -1.103 0.000 1.096 81 S HN 0.851 nan 8.310 nan 0.000 0.471 82 W N 5.094 126.331 121.300 -0.104 0.000 2.421 82 W HA -0.010 4.645 4.660 -0.008 0.000 0.270 82 W C 0.686 177.145 176.519 -0.100 0.000 1.233 82 W CA 0.446 57.743 57.345 -0.081 0.000 1.226 82 W CB -0.621 28.877 29.460 0.063 0.000 1.121 82 W HN 0.689 nan 8.180 nan 0.000 0.579 83 R N 0.982 120.825 120.500 -1.096 0.000 2.339 83 R HA 0.080 4.416 4.340 -0.008 0.000 0.199 83 R C 1.664 177.670 176.300 -0.491 0.000 1.018 83 R CA 0.496 55.952 56.100 -1.073 0.000 1.036 83 R CB -0.175 29.501 30.300 -1.041 0.000 0.899 83 R HN 0.309 nan 8.270 nan 0.000 0.473 84 L N -0.427 120.594 121.223 -0.337 0.000 2.731 84 L HA 0.147 4.482 4.340 -0.008 0.000 0.240 84 L C 0.075 176.952 176.870 0.010 0.000 1.120 84 L CA -0.383 54.378 54.840 -0.131 0.000 0.913 84 L CB 0.093 42.093 42.059 -0.098 0.000 1.213 84 L HN 0.033 nan 8.230 nan 0.000 0.515 85 N N 1.373 120.022 118.700 -0.085 0.000 2.237 85 N HA -0.074 4.662 4.740 -0.008 0.000 0.222 85 N C 0.292 175.725 175.510 -0.129 0.000 1.311 85 N CA 0.263 53.176 53.050 -0.229 0.000 0.880 85 N CB 0.285 38.405 38.487 -0.611 0.000 1.106 85 N HN 0.056 nan 8.380 nan 0.000 0.435 86 E N 0.452 120.393 120.200 -0.432 0.000 2.392 86 E HA 0.040 4.385 4.350 -0.008 0.000 0.256 86 E C -0.173 176.552 176.600 0.208 0.000 1.145 86 E CA -0.478 55.845 56.400 -0.129 0.000 0.929 86 E CB 0.595 30.147 29.700 -0.247 0.000 0.998 86 E HN 0.255 nan 8.360 nan 0.000 0.442 87 R N 2.821 123.398 120.500 0.129 0.000 2.458 87 R HA -0.055 4.280 4.340 -0.008 0.000 0.303 87 R C -0.446 175.894 176.300 0.066 0.000 1.013 87 R CA -0.067 56.070 56.100 0.061 0.000 1.026 87 R CB -0.202 30.025 30.300 -0.120 0.000 0.948 87 R HN 0.670 nan 8.270 nan 0.000 0.417 88 H N 4.314 123.332 119.070 -0.088 0.000 2.964 88 H HA -0.113 4.438 4.556 -0.008 0.000 0.328 88 H C -0.467 174.734 175.328 -0.211 0.000 1.030 88 H CA 0.765 56.638 56.048 -0.291 0.000 1.445 88 H CB 0.507 29.799 29.762 -0.783 0.000 1.449 88 H HN 0.570 nan 8.280 nan 0.000 0.581 89 Y N 3.864 124.037 120.300 -0.211 0.000 2.583 89 Y HA 0.107 4.653 4.550 -0.007 0.000 0.294 89 Y C 1.673 177.486 175.900 -0.144 0.000 1.170 89 Y CA 0.652 58.651 58.100 -0.167 0.000 1.265 89 Y CB 0.006 38.367 38.460 -0.164 0.000 1.119 89 Y HN 1.083 nan 8.280 nan 0.000 0.522 90 G N 0.766 109.686 108.800 0.201 0.000 2.627 90 G HA2 -0.515 3.440 3.960 -0.008 0.000 0.312 90 G HA3 -0.515 3.440 3.960 -0.008 0.000 0.312 90 G C 0.995 175.927 174.900 0.053 0.000 1.299 90 G CA 0.898 46.057 45.100 0.099 0.000 0.989 90 G HN 0.403 nan 8.290 nan 0.000 0.547 91 D N -0.599 119.784 120.400 -0.028 0.000 2.309 91 D HA 0.047 4.682 4.640 -0.008 0.000 0.212 91 D C 2.465 178.760 176.300 -0.009 0.000 0.968 91 D CA 0.838 54.837 54.000 -0.002 0.000 0.882 91 D CB -0.141 40.646 40.800 -0.022 0.000 0.918 91 D HN 0.224 nan 8.370 nan 0.000 0.503 92 L N 0.621 121.788 121.223 -0.092 0.000 2.465 92 L HA 0.097 4.432 4.340 -0.008 0.000 0.224 92 L C 0.543 177.373 176.870 -0.067 0.000 1.145 92 L CA 0.865 55.616 54.840 -0.148 0.000 0.834 92 L CB -0.564 41.201 42.059 -0.491 0.000 0.944 92 L HN 0.085 nan 8.230 nan 0.000 0.451 93 Q N -0.491 119.306 119.800 -0.005 0.000 2.289 93 Q HA 0.348 4.683 4.340 -0.008 0.000 0.273 93 Q C 1.133 177.054 176.000 -0.131 0.000 1.029 93 Q CA 0.689 56.511 55.803 0.031 0.000 0.896 93 Q CB 0.205 28.984 28.738 0.068 0.000 1.182 93 Q HN 0.407 nan 8.270 nan 0.000 0.385 94 G N 2.681 111.339 108.800 -0.236 0.000 2.157 94 G HA2 -0.254 3.702 3.960 -0.008 0.000 0.248 94 G HA3 -0.254 3.702 3.960 -0.008 0.000 0.248 94 G C -0.169 174.367 174.900 -0.607 0.000 0.979 94 G CA -0.219 44.306 45.100 -0.960 0.000 0.650 94 G HN 0.465 nan 8.290 nan 0.000 0.529 95 K N 0.276 120.538 120.400 -0.229 0.000 2.203 95 K HA 0.429 4.744 4.320 -0.008 0.000 0.251 95 K C -0.754 175.794 176.600 -0.087 0.000 0.944 95 K CA -0.895 55.340 56.287 -0.087 0.000 0.829 95 K CB 1.697 34.244 32.500 0.078 0.000 1.125 95 K HN 0.151 nan 8.250 nan 0.000 0.430 96 D N 1.953 122.288 120.400 -0.108 0.000 2.434 96 D HA -0.037 4.599 4.640 -0.008 0.000 0.252 96 D C 0.720 176.957 176.300 -0.105 0.000 1.185 96 D CA 0.508 54.417 54.000 -0.152 0.000 0.886 96 D CB 0.767 41.496 40.800 -0.118 0.000 1.148 96 D HN 0.317 nan 8.370 nan 0.000 0.483 97 K N 2.880 123.091 120.400 -0.315 0.000 2.063 97 K HA -0.190 4.125 4.320 -0.008 0.000 0.208 97 K C 1.841 178.416 176.600 -0.041 0.000 1.048 97 K CA 1.305 57.421 56.287 -0.285 0.000 0.928 97 K CB -0.085 32.118 32.500 -0.495 0.000 0.713 97 K HN 0.506 nan 8.250 nan 0.000 0.442 98 A N 1.442 124.186 122.820 -0.127 0.000 1.968 98 A HA -0.152 4.164 4.320 -0.008 0.000 0.217 98 A C 1.883 179.398 177.584 -0.115 0.000 1.169 98 A CA 1.204 53.150 52.037 -0.152 0.000 0.638 98 A CB -0.217 18.707 19.000 -0.127 0.000 0.812 98 A HN 0.268 nan 8.150 nan 0.000 0.446 99 E N -0.907 119.256 120.200 -0.063 0.000 2.072 99 E HA -0.098 4.248 4.350 -0.008 0.000 0.190 99 E C 1.944 178.540 176.600 -0.007 0.000 0.982 99 E CA 1.410 57.783 56.400 -0.044 0.000 0.803 99 E CB -0.173 29.506 29.700 -0.035 0.000 0.755 99 E HN 0.538 nan 8.360 nan 0.000 0.453 100 T N 1.576 116.202 114.554 0.121 0.000 2.788 100 T HA -0.140 4.206 4.350 -0.008 0.000 0.268 100 T C 1.754 176.628 174.700 0.291 0.000 1.044 100 T CA 0.730 63.024 62.100 0.322 0.000 1.139 100 T CB -0.134 69.147 68.868 0.689 0.000 0.867 100 T HN 0.053 nan 8.240 nan 0.000 0.454 101 L N 0.792 122.007 121.223 -0.012 0.000 2.275 101 L HA 0.101 4.436 4.340 -0.008 0.000 0.215 101 L C 1.948 178.741 176.870 -0.128 0.000 1.119 101 L CA 1.678 56.338 54.840 -0.301 0.000 0.790 101 L CB -0.340 41.202 42.059 -0.862 0.000 0.919 101 L HN 0.049 nan 8.230 nan 0.000 0.443 102 K N -0.698 119.634 120.400 -0.112 0.000 2.243 102 K HA -0.103 4.213 4.320 -0.008 0.000 0.201 102 K C 2.003 178.528 176.600 -0.125 0.000 1.051 102 K CA 0.858 57.083 56.287 -0.104 0.000 0.970 102 K CB 0.097 32.539 32.500 -0.098 0.000 0.755 102 K HN 0.281 nan 8.250 nan 0.000 0.465 103 K N 0.166 120.442 120.400 -0.206 0.000 2.067 103 K HA -0.019 4.296 4.320 -0.008 0.000 0.203 103 K C 1.230 177.548 176.600 -0.469 0.000 1.048 103 K CA 1.046 57.085 56.287 -0.413 0.000 0.954 103 K CB 0.157 32.253 32.500 -0.674 0.000 0.737 103 K HN -0.039 nan 8.250 nan 0.000 0.444 104 F N 0.554 120.566 119.950 0.103 0.000 2.746 104 F HA 0.318 4.843 4.527 -0.004 0.000 0.297 104 F C 0.981 176.814 175.800 0.054 0.000 1.113 104 F CA 0.420 58.476 58.000 0.093 0.000 1.367 104 F CB 0.358 39.451 39.000 0.155 0.000 1.111 104 F HN 0.238 nan 8.300 nan 0.000 0.590 105 G N 0.749 109.641 108.800 0.153 0.000 2.758 105 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.686 105 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.686 105 G C 0.595 175.583 174.900 0.146 0.000 1.389 105 G CA 0.020 45.178 45.100 0.095 0.000 0.845 105 G HN 0.301 nan 8.290 nan 0.000 0.572 106 E N -0.231 120.025 120.200 0.093 0.000 2.058 106 E HA -0.188 4.158 4.350 -0.008 0.000 0.194 106 E C 2.093 178.798 176.600 0.175 0.000 0.997 106 E CA 1.774 58.256 56.400 0.137 0.000 0.801 106 E CB -0.061 29.685 29.700 0.077 0.000 0.746 106 E HN 0.660 nan 8.360 nan 0.000 0.450 107 E N 0.274 120.535 120.200 0.101 0.000 2.051 107 E HA -0.242 4.103 4.350 -0.008 0.000 0.192 107 E C 2.036 178.650 176.600 0.023 0.000 0.991 107 E CA 1.478 57.914 56.400 0.061 0.000 0.799 107 E CB 0.022 29.738 29.700 0.028 0.000 0.748 107 E HN -0.025 nan 8.360 nan 0.000 0.449 108 K N -0.243 120.155 120.400 -0.003 0.000 2.148 108 K HA -0.142 4.173 4.320 -0.008 0.000 0.204 108 K C 1.763 178.238 176.600 -0.207 0.000 1.050 108 K CA 1.081 57.246 56.287 -0.204 0.000 0.942 108 K CB -0.417 31.959 32.500 -0.206 0.000 0.724 108 K HN 0.144 nan 8.250 nan 0.000 0.446 109 F N 1.366 121.296 119.950 -0.033 0.000 2.134 109 F HA -0.179 4.345 4.527 -0.005 0.000 0.299 109 F C 1.604 177.473 175.800 0.116 0.000 1.097 109 F CA 1.589 59.660 58.000 0.118 0.000 1.264 109 F CB -0.244 38.867 39.000 0.185 0.000 1.001 109 F HN 0.145 nan 8.300 nan 0.000 0.479 110 N N -0.439 118.333 118.700 0.119 0.000 2.244 110 N HA -0.114 4.622 4.740 -0.008 0.000 0.183 110 N C 1.810 177.310 175.510 -0.016 0.000 1.016 110 N CA 1.722 54.799 53.050 0.046 0.000 0.866 110 N CB -0.705 37.843 38.487 0.103 0.000 0.980 110 N HN 0.290 nan 8.380 nan 0.000 0.430 111 T N 0.515 115.037 114.554 -0.053 0.000 2.777 111 T HA -0.072 4.274 4.350 -0.008 0.000 0.266 111 T C 1.509 176.205 174.700 -0.006 0.000 1.040 111 T CA 0.780 62.843 62.100 -0.060 0.000 1.141 111 T CB -0.255 68.534 68.868 -0.131 0.000 0.868 111 T HN 0.171 nan 8.240 nan 0.000 0.444 112 Y N 1.544 121.758 120.300 -0.144 0.000 2.274 112 Y HA 0.054 4.599 4.550 -0.008 0.000 0.290 112 Y C 2.539 178.326 175.900 -0.188 0.000 1.145 112 Y CA 0.350 58.331 58.100 -0.199 0.000 1.203 112 Y CB -0.362 37.933 38.460 -0.275 0.000 0.984 112 Y HN 0.120 nan 8.280 nan 0.000 0.533 113 R N -0.794 119.689 120.500 -0.028 0.000 2.075 113 R HA 0.071 4.407 4.340 -0.008 0.000 0.220 113 R C 0.844 177.145 176.300 0.001 0.000 1.118 113 R CA 0.656 56.742 56.100 -0.023 0.000 0.986 113 R CB 0.251 30.485 30.300 -0.111 0.000 0.884 113 R HN -0.064 nan 8.270 nan 0.000 0.439 114 R N 0.413 120.918 120.500 0.009 0.000 2.700 114 R HA 0.183 4.518 4.340 -0.008 0.000 0.399 114 R C -0.392 175.936 176.300 0.046 0.000 1.115 114 R CA -0.119 56.000 56.100 0.033 0.000 1.058 114 R CB 1.036 31.363 30.300 0.046 0.000 1.389 114 R HN 0.058 nan 8.270 nan 0.000 0.582 115 S N -0.668 115.055 115.700 0.039 0.000 2.525 115 S HA 0.251 4.717 4.470 -0.008 0.000 0.290 115 S C 0.806 175.472 174.600 0.111 0.000 1.152 115 S CA -0.601 57.639 58.200 0.067 0.000 1.072 115 S CB 1.118 64.338 63.200 0.032 0.000 1.027 115 S HN 0.172 nan 8.310 nan 0.000 0.500 116 F N 3.289 123.223 119.950 -0.028 0.000 2.084 116 F HA 0.035 4.558 4.527 -0.008 0.000 0.296 116 F C 1.387 177.165 175.800 -0.036 0.000 1.111 116 F CA 2.045 60.027 58.000 -0.031 0.000 1.224 116 F CB -0.482 38.505 39.000 -0.022 0.000 0.991 116 F HN 0.750 nan 8.300 nan 0.000 0.471 117 D N -0.669 119.655 120.400 -0.127 0.000 2.355 117 D HA 0.084 4.719 4.640 -0.008 0.000 0.206 117 D C 0.125 176.341 176.300 -0.140 0.000 1.010 117 D CA 0.457 54.320 54.000 -0.230 0.000 0.875 117 D CB -0.446 40.278 40.800 -0.128 0.000 0.966 117 D HN 0.075 nan 8.370 nan 0.000 0.512 118 V N 2.250 122.122 119.914 -0.071 0.000 2.368 118 V HA 0.337 4.453 4.120 -0.008 0.000 0.266 118 V C -2.070 173.996 176.094 -0.047 0.000 1.045 118 V CA -1.561 60.712 62.300 -0.045 0.000 0.899 118 V CB 0.552 32.369 31.823 -0.010 0.000 1.006 118 V HN 0.056 nan 8.190 nan 0.000 0.470 119 P HA 0.529 nan 4.420 nan 0.000 0.280 119 P C -2.793 174.436 177.300 -0.119 0.000 1.272 119 P CA -2.074 60.955 63.100 -0.118 0.000 0.819 119 P CB 1.287 32.900 31.700 -0.144 0.000 1.122 120 P HA 0.332 nan 4.420 nan 0.000 0.286 120 P C -2.390 174.712 177.300 -0.330 0.000 1.293 120 P CA -1.297 61.500 63.100 -0.505 0.000 0.770 120 P CB -1.270 30.133 31.700 -0.494 0.000 1.206 121 P HA 0.213 nan 4.420 nan 0.000 0.277 121 P C -2.353 174.862 177.300 -0.141 0.000 1.240 121 P CA -1.567 61.421 63.100 -0.186 0.000 0.798 121 P CB -0.884 30.724 31.700 -0.154 0.000 0.979 122 P HA 0.080 nan 4.420 nan 0.000 0.267 122 P C 0.073 177.337 177.300 -0.061 0.000 1.209 122 P CA 0.284 63.323 63.100 -0.101 0.000 0.763 122 P CB 0.496 32.138 31.700 -0.097 0.000 0.816 123 I N 2.473 123.019 120.570 -0.040 0.000 2.754 123 I HA -0.024 4.141 4.170 -0.008 0.000 0.285 123 I C 0.726 176.847 176.117 0.006 0.000 1.166 123 I CA 0.018 61.329 61.300 0.019 0.000 1.417 123 I CB 0.400 38.461 38.000 0.101 0.000 1.382 123 I HN 0.331 nan 8.210 nan 0.000 0.588 124 D N 5.026 125.444 120.400 0.031 0.000 2.390 124 D HA 0.151 4.786 4.640 -0.008 0.000 0.249 124 D C 0.804 177.117 176.300 0.021 0.000 1.144 124 D CA 0.330 54.342 54.000 0.021 0.000 0.880 124 D CB 1.643 42.464 40.800 0.035 0.000 1.182 124 D HN 0.577 nan 8.370 nan 0.000 0.451 125 A N 2.814 125.634 122.820 -0.000 0.000 2.070 125 A HA -0.096 4.220 4.320 -0.008 0.000 0.220 125 A C 1.907 179.496 177.584 0.008 0.000 1.159 125 A CA 1.175 53.209 52.037 -0.004 0.000 0.656 125 A CB -0.117 18.870 19.000 -0.021 0.000 0.800 125 A HN 0.501 nan 8.150 nan 0.000 0.453 126 S N -0.554 115.153 115.700 0.011 0.000 2.556 126 S HA 0.137 4.602 4.470 -0.008 0.000 0.216 126 S C 0.865 175.472 174.600 0.012 0.000 0.970 126 S CA 0.196 58.401 58.200 0.008 0.000 0.912 126 S CB -0.078 63.124 63.200 0.004 0.000 0.790 126 S HN 0.506 nan 8.310 nan 0.000 0.504 127 S N 3.481 119.201 115.700 0.035 0.000 2.533 127 S HA 0.119 4.584 4.470 -0.008 0.000 0.282 127 S C -1.301 173.298 174.600 -0.001 0.000 1.304 127 S CA -1.352 56.879 58.200 0.051 0.000 1.063 127 S CB 0.713 63.989 63.200 0.127 0.000 0.881 127 S HN 0.142 nan 8.310 nan 0.000 0.493 128 P HA -0.071 nan 4.420 nan 0.000 0.229 128 P C 0.142 177.176 177.300 -0.443 0.000 1.150 128 P CA 1.055 63.966 63.100 -0.315 0.000 0.765 128 P CB -0.109 31.308 31.700 -0.471 0.000 0.783 129 F N -0.708 119.306 119.950 0.107 0.000 2.684 129 F HA 0.276 4.798 4.527 -0.008 0.000 0.298 129 F C 1.226 177.097 175.800 0.117 0.000 1.120 129 F CA -0.433 57.648 58.000 0.134 0.000 1.332 129 F CB 0.002 39.104 39.000 0.169 0.000 0.986 129 F HN -0.207 nan 8.300 nan 0.000 0.524 130 S N 0.217 116.035 115.700 0.197 0.000 2.508 130 S HA 0.298 4.763 4.470 -0.008 0.000 0.284 130 S C 0.669 175.375 174.600 0.177 0.000 1.192 130 S CA -0.410 57.896 58.200 0.178 0.000 1.070 130 S CB 0.964 64.229 63.200 0.108 0.000 1.004 130 S HN 0.196 nan 8.310 nan 0.000 0.493 131 Q N 2.434 122.378 119.800 0.239 0.000 2.225 131 Q HA 0.255 4.590 4.340 -0.008 0.000 0.222 131 Q C -0.154 175.977 176.000 0.217 0.000 0.887 131 Q CA 0.183 56.162 55.803 0.293 0.000 0.958 131 Q CB 0.034 29.077 28.738 0.509 0.000 1.058 131 Q HN 0.476 nan 8.270 nan 0.000 0.459 132 K N -0.305 120.163 120.400 0.114 0.000 2.322 132 K HA 0.327 4.642 4.320 -0.008 0.000 0.283 132 K C 0.702 177.341 176.600 0.064 0.000 1.042 132 K CA 0.673 56.990 56.287 0.051 0.000 0.958 132 K CB 0.225 32.726 32.500 0.001 0.000 0.984 132 K HN 0.359 nan 8.250 nan 0.000 0.473 133 G N 3.024 111.860 108.800 0.059 0.000 2.179 133 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.260 133 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.260 133 G C -0.328 174.607 174.900 0.058 0.000 0.977 133 G CA 0.255 45.379 45.100 0.040 0.000 0.641 133 G HN 0.754 nan 8.290 nan 0.000 0.533 134 D N 0.232 120.716 120.400 0.141 0.000 2.450 134 D HA 0.330 4.965 4.640 -0.008 0.000 0.247 134 D C 1.395 177.699 176.300 0.006 0.000 1.162 134 D CA 0.315 54.384 54.000 0.115 0.000 0.879 134 D CB 0.624 41.579 40.800 0.259 0.000 1.163 134 D HN 0.367 nan 8.370 nan 0.000 0.472 135 E N 2.999 123.155 120.200 -0.075 0.000 2.171 135 E HA -0.286 4.059 4.350 -0.008 0.000 0.197 135 E C 1.533 178.001 176.600 -0.219 0.000 0.997 135 E CA 0.843 57.160 56.400 -0.139 0.000 0.810 135 E CB 0.156 29.783 29.700 -0.121 0.000 0.738 135 E HN 0.501 nan 8.360 nan 0.000 0.467 136 R N -0.785 119.516 120.500 -0.333 0.000 2.339 136 R HA -0.109 4.227 4.340 -0.008 0.000 0.199 136 R C 0.252 176.181 176.300 -0.618 0.000 1.018 136 R CA 0.905 56.706 56.100 -0.497 0.000 1.036 136 R CB -0.090 29.834 30.300 -0.625 0.000 0.899 136 R HN 0.222 nan 8.270 nan 0.000 0.473 137 Y N 0.810 121.076 120.300 -0.056 0.000 2.675 137 Y HA 0.223 4.769 4.550 -0.008 0.000 0.248 137 Y C 0.958 176.799 175.900 -0.099 0.000 1.161 137 Y CA -1.040 57.021 58.100 -0.065 0.000 1.203 137 Y CB 0.683 39.111 38.460 -0.053 0.000 1.262 137 Y HN 0.109 nan 8.280 nan 0.000 0.544 138 K N -0.993 119.354 120.400 -0.088 0.000 2.555 138 K HA -0.036 4.280 4.320 -0.008 0.000 0.193 138 K C -0.409 176.071 176.600 -0.201 0.000 1.032 138 K CA 1.218 57.387 56.287 -0.197 0.000 1.004 138 K CB -0.147 32.151 32.500 -0.336 0.000 0.804 138 K HN 0.175 nan 8.250 nan 0.000 0.496 139 Y N 0.909 121.229 120.300 0.032 0.000 2.713 139 Y HA 0.327 4.872 4.550 -0.007 0.000 0.269 139 Y C -0.600 175.327 175.900 0.044 0.000 1.106 139 Y CA -1.205 56.916 58.100 0.035 0.000 1.174 139 Y CB 0.887 39.370 38.460 0.038 0.000 1.186 139 Y HN -0.196 nan 8.280 nan 0.000 0.555 140 V N 0.013 120.014 119.914 0.145 0.000 2.735 140 V HA 0.190 4.305 4.120 -0.008 0.000 0.310 140 V C -0.419 175.675 176.094 -0.000 0.000 1.061 140 V CA -1.429 60.905 62.300 0.058 0.000 0.913 140 V CB 2.261 34.038 31.823 -0.076 0.000 1.005 140 V HN 0.070 nan 8.190 nan 0.000 0.428 141 D N 5.697 126.097 120.400 0.000 0.000 2.479 141 D HA 0.049 4.685 4.640 -0.008 0.000 0.257 141 D C -1.495 174.755 176.300 -0.083 0.000 1.230 141 D CA -0.919 53.071 54.000 -0.018 0.000 0.912 141 D CB 1.492 42.294 40.800 0.003 0.000 1.130 141 D HN 0.217 nan 8.370 nan 0.000 0.515 142 P HA -0.150 nan 4.420 nan 0.000 0.216 142 P C 0.786 178.009 177.300 -0.128 0.000 1.150 142 P CA 0.982 64.023 63.100 -0.100 0.000 0.843 142 P CB 0.119 31.782 31.700 -0.061 0.000 0.787 143 N N -0.853 117.790 118.700 -0.095 0.000 2.520 143 N HA -0.076 4.659 4.740 -0.008 0.000 0.185 143 N C 1.532 176.974 175.510 -0.113 0.000 1.068 143 N CA 0.608 53.602 53.050 -0.093 0.000 0.911 143 N CB -0.200 38.253 38.487 -0.057 0.000 0.961 143 N HN 0.105 nan 8.380 nan 0.000 0.446 144 V N 0.816 120.644 119.914 -0.143 0.000 2.949 144 V HA 0.056 4.172 4.120 -0.008 0.000 0.245 144 V C 0.457 176.386 176.094 -0.275 0.000 1.086 144 V CA 0.176 62.393 62.300 -0.138 0.000 1.097 144 V CB 0.015 31.812 31.823 -0.042 0.000 0.762 144 V HN 0.013 nan 8.190 nan 0.000 0.470 145 L N 3.635 124.595 121.223 -0.438 0.000 2.601 145 L HA 0.157 4.493 4.340 -0.008 0.000 0.277 145 L C -1.680 174.901 176.870 -0.481 0.000 1.219 145 L CA -0.791 53.710 54.840 -0.566 0.000 0.915 145 L CB -0.473 41.297 42.059 -0.482 0.000 1.160 145 L HN 0.265 nan 8.230 nan 0.000 0.494 146 P HA 0.153 nan 4.420 nan 0.000 0.276 146 P C -0.408 176.329 177.300 -0.938 0.000 1.244 146 P CA -0.338 62.378 63.100 -0.639 0.000 0.801 146 P CB 1.070 32.408 31.700 -0.603 0.000 1.006 147 E N -1.027 118.717 120.200 -0.760 0.000 2.676 147 E HA 0.195 4.540 4.350 -0.008 0.000 0.222 147 E C -0.164 176.110 176.600 -0.544 0.000 0.968 147 E CA -0.023 55.953 56.400 -0.706 0.000 1.090 147 E CB 0.850 30.339 29.700 -0.351 0.000 1.066 147 E HN 0.491 nan 8.360 nan 0.000 0.496 148 T N -0.217 114.006 114.554 -0.552 0.000 3.013 148 T HA 0.140 4.485 4.350 -0.008 0.000 0.359 148 T C -2.044 172.503 174.700 -0.255 0.000 1.845 148 T CA -0.603 61.360 62.100 -0.228 0.000 1.075 148 T CB 1.295 70.054 68.868 -0.182 0.000 1.727 148 T HN 0.034 nan 8.240 nan 0.000 0.503 149 E N 0.521 120.607 120.200 -0.190 0.000 2.430 149 E HA 0.683 5.029 4.350 -0.008 0.000 0.279 149 E C -1.326 175.156 176.600 -0.197 0.000 1.003 149 E CA -0.988 55.303 56.400 -0.181 0.000 0.801 149 E CB 2.247 31.867 29.700 -0.134 0.000 1.313 149 E HN 0.782 nan 8.360 nan 0.000 0.459 150 S N 0.171 115.763 115.700 -0.180 0.000 2.632 150 S HA 0.322 4.788 4.470 -0.008 0.000 0.289 150 S C 0.376 174.878 174.600 -0.164 0.000 1.115 150 S CA -0.762 57.326 58.200 -0.187 0.000 0.889 150 S CB 1.454 64.532 63.200 -0.204 0.000 1.116 150 S HN 0.520 nan 8.310 nan 0.000 0.486 151 L N 1.429 122.585 121.223 -0.111 0.000 2.189 151 L HA 0.041 4.377 4.340 -0.008 0.000 0.214 151 L C 2.415 179.221 176.870 -0.107 0.000 1.097 151 L CA 2.439 57.269 54.840 -0.018 0.000 0.764 151 L CB -1.295 40.861 42.059 0.162 0.000 0.900 151 L HN 0.958 nan 8.230 nan 0.000 0.436 152 A N -1.172 121.374 122.820 -0.456 0.000 1.873 152 A HA -0.118 4.197 4.320 -0.008 0.000 0.215 152 A C 2.074 179.486 177.584 -0.287 0.000 1.186 152 A CA 1.572 53.205 52.037 -0.674 0.000 0.616 152 A CB -0.721 17.665 19.000 -1.023 0.000 0.823 152 A HN 0.364 nan 8.150 nan 0.000 0.442 153 L N -0.281 120.805 121.223 -0.229 0.000 2.093 153 L HA -0.093 4.242 4.340 -0.008 0.000 0.208 153 L C 2.592 179.414 176.870 -0.080 0.000 1.085 153 L CA 1.227 55.985 54.840 -0.136 0.000 0.755 153 L CB -0.933 41.047 42.059 -0.132 0.000 0.904 153 L HN 0.205 nan 8.230 nan 0.000 0.435 154 V N -0.276 119.596 119.914 -0.071 0.000 2.261 154 V HA -0.306 3.809 4.120 -0.008 0.000 0.246 154 V C 2.451 178.513 176.094 -0.053 0.000 1.047 154 V CA 1.854 64.134 62.300 -0.032 0.000 1.015 154 V CB -0.348 31.468 31.823 -0.012 0.000 0.642 154 V HN 0.305 nan 8.190 nan 0.000 0.446 155 I N 0.130 120.673 120.570 -0.044 0.000 2.248 155 I HA -0.281 3.884 4.170 -0.008 0.000 0.248 155 I C 2.298 178.371 176.117 -0.073 0.000 1.107 155 I CA 1.662 62.932 61.300 -0.049 0.000 1.373 155 I CB -0.574 37.436 38.000 0.017 0.000 1.055 155 I HN 0.376 nan 8.210 nan 0.000 0.418 156 D N 1.051 121.413 120.400 -0.064 0.000 2.097 156 D HA -0.181 4.454 4.640 -0.008 0.000 0.195 156 D C 2.174 178.443 176.300 -0.052 0.000 0.989 156 D CA 1.423 55.391 54.000 -0.053 0.000 0.827 156 D CB -0.181 40.591 40.800 -0.046 0.000 0.966 156 D HN 0.445 nan 8.370 nan 0.000 0.456 157 R N 0.489 120.948 120.500 -0.067 0.000 2.275 157 R HA 0.137 4.472 4.340 -0.008 0.000 0.199 157 R C 2.086 178.246 176.300 -0.234 0.000 0.989 157 R CA 0.345 56.370 56.100 -0.125 0.000 1.016 157 R CB -0.946 29.284 30.300 -0.116 0.000 0.918 157 R HN 0.189 nan 8.270 nan 0.000 0.473 158 L N -0.027 121.093 121.223 -0.172 0.000 2.127 158 L HA 0.172 4.507 4.340 -0.008 0.000 0.203 158 L C 1.818 178.652 176.870 -0.060 0.000 1.080 158 L CA 0.924 55.671 54.840 -0.155 0.000 0.768 158 L CB -0.065 41.915 42.059 -0.132 0.000 0.924 158 L HN 0.189 nan 8.230 nan 0.000 0.444 159 L N 0.150 121.327 121.223 -0.077 0.000 2.013 159 L HA -0.192 4.144 4.340 -0.008 0.000 0.212 159 L C -0.307 176.595 176.870 0.053 0.000 1.073 159 L CA 1.517 56.335 54.840 -0.037 0.000 0.753 159 L CB -1.934 40.046 42.059 -0.132 0.000 0.890 159 L HN 0.246 nan 8.230 nan 0.000 0.432 160 P HA -0.230 nan 4.420 nan 0.000 0.216 160 P C 1.265 178.599 177.300 0.056 0.000 1.150 160 P CA 1.422 64.544 63.100 0.036 0.000 0.843 160 P CB -0.037 31.688 31.700 0.040 0.000 0.787 161 Y N -0.965 119.293 120.300 -0.069 0.000 2.153 161 Y HA -0.165 4.380 4.550 -0.007 0.000 0.289 161 Y C 2.380 178.231 175.900 -0.081 0.000 1.127 161 Y CA 1.351 59.398 58.100 -0.089 0.000 1.131 161 Y CB -1.028 37.351 38.460 -0.135 0.000 0.995 161 Y HN 0.042 nan 8.280 nan 0.000 0.505 162 W N 1.366 122.601 121.300 -0.109 0.000 2.342 162 W HA -0.263 4.393 4.660 -0.007 0.000 0.297 162 W C 1.698 178.101 176.519 -0.194 0.000 1.213 162 W CA 2.176 59.405 57.345 -0.194 0.000 1.251 162 W CB -0.452 28.918 29.460 -0.150 0.000 1.136 162 W HN 0.281 nan 8.180 nan 0.000 0.526 163 Q N 0.154 119.872 119.800 -0.137 0.000 2.050 163 Q HA -0.207 4.129 4.340 -0.008 0.000 0.202 163 Q C 1.770 177.606 176.000 -0.274 0.000 0.980 163 Q CA 2.298 57.975 55.803 -0.210 0.000 0.840 163 Q CB -0.149 28.570 28.738 -0.032 0.000 0.898 163 Q HN 0.180 nan 8.270 nan 0.000 0.424 164 D N -1.011 119.247 120.400 -0.237 0.000 2.394 164 D HA -0.044 4.592 4.640 -0.008 0.000 0.237 164 D C 2.020 178.135 176.300 -0.308 0.000 1.028 164 D CA 0.685 54.553 54.000 -0.221 0.000 0.937 164 D CB -0.401 40.312 40.800 -0.145 0.000 1.072 164 D HN -0.019 nan 8.370 nan 0.000 0.457 165 V N 1.555 121.212 119.914 -0.428 0.000 2.237 165 V HA -0.181 3.935 4.120 -0.008 0.000 0.245 165 V C 2.517 178.277 176.094 -0.556 0.000 1.046 165 V CA 1.358 63.333 62.300 -0.543 0.000 1.007 165 V CB -0.531 30.702 31.823 -0.984 0.000 0.638 165 V HN 0.164 nan 8.190 nan 0.000 0.445 166 I N 0.540 120.651 120.570 -0.765 0.000 2.439 166 I HA -0.145 4.021 4.170 -0.008 0.000 0.251 166 I C 2.611 178.388 176.117 -0.567 0.000 1.139 166 I CA 1.269 62.148 61.300 -0.702 0.000 1.438 166 I CB -0.592 37.034 38.000 -0.623 0.000 1.085 166 I HN 0.280 nan 8.210 nan 0.000 0.427 167 A N 0.923 123.323 122.820 -0.700 0.000 2.015 167 A HA -0.223 4.092 4.320 -0.008 0.000 0.219 167 A C 2.361 179.742 177.584 -0.339 0.000 1.163 167 A CA 1.562 53.223 52.037 -0.625 0.000 0.646 167 A CB -0.434 18.166 19.000 -0.668 0.000 0.806 167 A HN 0.343 nan 8.150 nan 0.000 0.448 168 K N -0.191 120.047 120.400 -0.269 0.000 2.063 168 K HA -0.207 4.108 4.320 -0.008 0.000 0.208 168 K C 1.218 177.755 176.600 -0.106 0.000 1.048 168 K CA 1.843 58.035 56.287 -0.158 0.000 0.928 168 K CB -0.149 32.274 32.500 -0.129 0.000 0.713 168 K HN 0.376 nan 8.250 nan 0.000 0.442 169 D N 0.349 120.695 120.400 -0.090 0.000 2.123 169 D HA -0.119 4.517 4.640 -0.008 0.000 0.200 169 D C 1.847 178.123 176.300 -0.040 0.000 0.976 169 D CA 0.709 54.695 54.000 -0.023 0.000 0.831 169 D CB 0.022 40.864 40.800 0.070 0.000 0.974 169 D HN 0.138 nan 8.370 nan 0.000 0.469 170 L N 0.413 121.578 121.223 -0.096 0.000 2.093 170 L HA -0.039 4.297 4.340 -0.008 0.000 0.208 170 L C 2.342 179.173 176.870 -0.066 0.000 1.085 170 L CA 0.987 55.780 54.840 -0.078 0.000 0.755 170 L CB -1.093 40.887 42.059 -0.131 0.000 0.904 170 L HN 0.096 nan 8.230 nan 0.000 0.435 171 L N -1.516 119.650 121.223 -0.095 0.000 2.552 171 L HA -0.017 4.319 4.340 -0.008 0.000 0.227 171 L C 1.946 178.791 176.870 -0.042 0.000 1.146 171 L CA 0.168 54.967 54.840 -0.068 0.000 0.858 171 L CB -0.216 41.790 42.059 -0.089 0.000 0.969 171 L HN 0.097 nan 8.230 nan 0.000 0.451 172 S N -0.375 115.303 115.700 -0.037 0.000 2.575 172 S HA 0.193 4.658 4.470 -0.008 0.000 0.215 172 S C 1.440 176.040 174.600 -0.000 0.000 0.966 172 S CA 0.670 58.860 58.200 -0.017 0.000 0.911 172 S CB 0.411 63.602 63.200 -0.014 0.000 0.780 172 S HN 0.624 nan 8.310 nan 0.000 0.514 173 G N 1.704 110.505 108.800 0.001 0.000 2.141 173 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.231 173 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.231 173 G C -0.167 174.752 174.900 0.031 0.000 0.984 173 G CA -0.282 44.828 45.100 0.017 0.000 0.660 173 G HN 0.319 nan 8.290 nan 0.000 0.525 174 K N 0.710 121.127 120.400 0.028 0.000 2.098 174 K HA 0.587 4.903 4.320 -0.008 0.000 0.261 174 K C 0.072 176.702 176.600 0.050 0.000 0.987 174 K CA -0.321 55.991 56.287 0.043 0.000 0.916 174 K CB 1.018 33.543 32.500 0.042 0.000 1.039 174 K HN 0.068 nan 8.250 nan 0.000 0.455 175 T N 1.695 116.285 114.554 0.060 0.000 2.738 175 T HA 0.257 4.602 4.350 -0.008 0.000 0.298 175 T C 0.014 174.753 174.700 0.064 0.000 0.962 175 T CA -0.547 61.591 62.100 0.063 0.000 0.972 175 T CB 0.412 69.321 68.868 0.069 0.000 0.928 175 T HN 0.128 nan 8.240 nan 0.000 0.474 176 V N 5.453 125.416 119.914 0.082 0.000 2.481 176 V HA 0.510 4.626 4.120 -0.008 0.000 0.286 176 V C 0.138 176.302 176.094 0.116 0.000 1.042 176 V CA -0.855 61.518 62.300 0.122 0.000 0.928 176 V CB 1.558 33.479 31.823 0.165 0.000 0.986 176 V HN 0.840 nan 8.190 nan 0.000 0.462 177 M N 5.983 125.654 119.600 0.119 0.000 2.311 177 M HA 0.649 5.125 4.480 -0.008 0.000 0.325 177 M C -1.679 174.703 176.300 0.138 0.000 1.061 177 M CA -0.437 54.919 55.300 0.092 0.000 0.957 177 M CB 1.536 34.160 32.600 0.040 0.000 1.646 177 M HN 0.547 nan 8.290 nan 0.000 0.434 178 I N 4.225 124.862 120.570 0.112 0.000 2.436 178 I HA 0.522 4.688 4.170 -0.008 0.000 0.289 178 I C -0.385 175.769 176.117 0.062 0.000 1.010 178 I CA -0.814 60.558 61.300 0.120 0.000 1.098 178 I CB 1.980 40.041 38.000 0.101 0.000 1.266 178 I HN 0.824 nan 8.210 nan 0.000 0.434 179 A N 5.520 128.370 122.820 0.049 0.000 2.322 179 A HA 0.876 5.191 4.320 -0.008 0.000 0.327 179 A C -0.101 177.462 177.584 -0.034 0.000 1.394 179 A CA -0.174 51.867 52.037 0.006 0.000 0.921 179 A CB 0.483 19.481 19.000 -0.003 0.000 1.153 179 A HN 0.866 nan 8.150 nan 0.000 0.523 180 A N 2.360 125.145 122.820 -0.057 0.000 2.681 180 A HA 0.872 5.187 4.320 -0.008 0.000 0.278 180 A C -0.437 177.034 177.584 -0.189 0.000 1.272 180 A CA -0.638 51.324 52.037 -0.125 0.000 0.750 180 A CB 0.661 19.673 19.000 0.021 0.000 1.351 180 A HN 0.802 nan 8.150 nan 0.000 0.514 181 H N -1.110 118.046 119.070 0.143 0.000 2.544 181 H HA 0.402 4.953 4.556 -0.008 0.000 0.342 181 H C 1.496 176.849 175.328 0.041 0.000 1.185 181 H CA 0.003 56.140 56.048 0.149 0.000 1.264 181 H CB 1.262 31.145 29.762 0.200 0.000 1.607 181 H HN 0.809 nan 8.280 nan 0.000 0.550 182 G N 0.898 109.777 108.800 0.131 0.000 2.476 182 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.218 182 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.218 182 G C 1.340 176.290 174.900 0.085 0.000 1.164 182 G CA 0.576 45.721 45.100 0.074 0.000 0.768 182 G HN 0.556 nan 8.290 nan 0.000 0.560 183 N N 0.948 119.710 118.700 0.105 0.000 2.039 183 N HA -0.146 4.589 4.740 -0.008 0.000 0.193 183 N C 2.792 178.335 175.510 0.055 0.000 1.044 183 N CA 1.943 55.034 53.050 0.069 0.000 0.847 183 N CB -0.585 37.931 38.487 0.047 0.000 1.030 183 N HN 0.437 nan 8.380 nan 0.000 0.422 184 S N 1.476 117.219 115.700 0.071 0.000 2.387 184 S HA -0.091 4.375 4.470 -0.008 0.000 0.230 184 S C 2.213 176.811 174.600 -0.003 0.000 1.035 184 S CA 0.864 59.085 58.200 0.034 0.000 1.014 184 S CB -0.766 62.470 63.200 0.061 0.000 0.836 184 S HN 0.243 nan 8.310 nan 0.000 0.466 185 L N 0.503 121.736 121.223 0.017 0.000 2.109 185 L HA 0.051 4.386 4.340 -0.008 0.000 0.207 185 L C 3.182 180.034 176.870 -0.031 0.000 1.086 185 L CA 1.147 55.975 54.840 -0.020 0.000 0.760 185 L CB -0.382 41.682 42.059 0.008 0.000 0.910 185 L HN 0.289 nan 8.230 nan 0.000 0.437 186 R N -0.180 120.322 120.500 0.005 0.000 2.090 186 R HA -0.068 4.268 4.340 -0.008 0.000 0.228 186 R C 2.352 178.643 176.300 -0.014 0.000 1.110 186 R CA 1.043 57.148 56.100 0.008 0.000 0.973 186 R CB -0.510 29.809 30.300 0.031 0.000 0.869 186 R HN 0.397 nan 8.270 nan 0.000 0.440 187 G N 1.601 110.394 108.800 -0.011 0.000 2.459 187 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.217 187 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.217 187 G C 1.319 176.172 174.900 -0.078 0.000 1.183 187 G CA 0.571 45.663 45.100 -0.013 0.000 0.776 187 G HN 0.207 nan 8.290 nan 0.000 0.552 188 L N 0.891 122.019 121.223 -0.157 0.000 2.046 188 L HA -0.016 4.320 4.340 -0.008 0.000 0.208 188 L C 2.916 179.605 176.870 -0.301 0.000 1.077 188 L CA 1.462 56.120 54.840 -0.303 0.000 0.747 188 L CB -0.501 41.307 42.059 -0.417 0.000 0.896 188 L HN 0.091 nan 8.230 nan 0.000 0.432 189 V N -0.034 119.756 119.914 -0.208 0.000 2.343 189 V HA -0.325 3.790 4.120 -0.008 0.000 0.247 189 V C 2.650 178.692 176.094 -0.087 0.000 1.051 189 V CA 2.134 64.355 62.300 -0.132 0.000 1.036 189 V CB -0.868 30.971 31.823 0.026 0.000 0.654 189 V HN 0.535 nan 8.190 nan 0.000 0.451 190 K N -0.221 120.140 120.400 -0.066 0.000 2.044 190 K HA -0.310 4.006 4.320 -0.008 0.000 0.210 190 K C 2.296 178.858 176.600 -0.064 0.000 1.049 190 K CA 2.353 58.605 56.287 -0.059 0.000 0.927 190 K CB -0.324 32.146 32.500 -0.051 0.000 0.713 190 K HN 0.649 nan 8.250 nan 0.000 0.443 191 H N 0.569 119.543 119.070 -0.160 0.000 2.321 191 H HA -0.063 4.488 4.556 -0.008 0.000 0.300 191 H C 1.911 177.136 175.328 -0.171 0.000 1.087 191 H CA 2.027 57.973 56.048 -0.171 0.000 1.319 191 H CB -0.235 29.373 29.762 -0.257 0.000 1.379 191 H HN 0.158 nan 8.280 nan 0.000 0.501 192 L N -0.004 120.990 121.223 -0.381 0.000 2.093 192 L HA -0.100 4.236 4.340 -0.008 0.000 0.208 192 L C 1.778 178.550 176.870 -0.164 0.000 1.085 192 L CA 1.729 56.361 54.840 -0.347 0.000 0.755 192 L CB -0.267 41.555 42.059 -0.396 0.000 0.904 192 L HN 0.464 nan 8.230 nan 0.000 0.435 193 E N -0.411 119.736 120.200 -0.088 0.000 2.481 193 E HA 0.126 4.472 4.350 -0.008 0.000 0.198 193 E C 0.983 177.547 176.600 -0.060 0.000 1.027 193 E CA 0.478 56.860 56.400 -0.030 0.000 0.900 193 E CB 0.543 30.259 29.700 0.026 0.000 0.993 193 E HN 0.453 nan 8.360 nan 0.000 0.482 194 G N 2.628 111.369 108.800 -0.098 0.000 2.295 194 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.287 194 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.287 194 G C 0.127 174.986 174.900 -0.069 0.000 1.055 194 G CA 0.018 45.069 45.100 -0.083 0.000 0.922 194 G HN 0.232 nan 8.290 nan 0.000 0.503 195 I N 1.392 121.918 120.570 -0.074 0.000 2.588 195 I HA 0.266 4.431 4.170 -0.008 0.000 0.283 195 I C 1.539 177.583 176.117 -0.122 0.000 1.119 195 I CA 0.449 61.700 61.300 -0.082 0.000 1.419 195 I CB 1.059 39.014 38.000 -0.075 0.000 1.394 195 I HN 0.481 nan 8.210 nan 0.000 0.562 196 S N 3.713 119.342 115.700 -0.119 0.000 2.580 196 S HA 0.022 4.487 4.470 -0.008 0.000 0.266 196 S C 0.734 175.177 174.600 -0.263 0.000 1.354 196 S CA -0.482 57.629 58.200 -0.147 0.000 1.008 196 S CB 0.844 63.984 63.200 -0.100 0.000 0.898 196 S HN 0.597 nan 8.310 nan 0.000 0.555 197 D N 1.517 121.726 120.400 -0.319 0.000 2.219 197 D HA 0.057 4.693 4.640 -0.008 0.000 0.205 197 D C 1.984 178.072 176.300 -0.353 0.000 0.970 197 D CA 1.552 55.203 54.000 -0.582 0.000 0.851 197 D CB -0.569 40.019 40.800 -0.354 0.000 0.943 197 D HN 0.666 nan 8.370 nan 0.000 0.488 198 A N 0.672 123.385 122.820 -0.178 0.000 1.903 198 A HA -0.074 4.241 4.320 -0.008 0.000 0.213 198 A C 1.641 179.172 177.584 -0.089 0.000 1.185 198 A CA 0.904 52.884 52.037 -0.095 0.000 0.628 198 A CB -0.031 18.938 19.000 -0.053 0.000 0.830 198 A HN -0.037 nan 8.150 nan 0.000 0.446 199 D N -0.235 120.105 120.400 -0.100 0.000 2.269 199 D HA -0.066 4.569 4.640 -0.008 0.000 0.208 199 D C 1.540 177.795 176.300 -0.076 0.000 0.963 199 D CA 0.548 54.505 54.000 -0.073 0.000 0.864 199 D CB -0.233 40.528 40.800 -0.064 0.000 0.936 199 D HN 0.381 nan 8.370 nan 0.000 0.505 200 I N 1.220 121.714 120.570 -0.126 0.000 2.454 200 I HA -0.172 3.994 4.170 -0.008 0.000 0.254 200 I C 2.044 178.136 176.117 -0.042 0.000 1.156 200 I CA 0.557 61.795 61.300 -0.102 0.000 1.433 200 I CB -0.220 37.672 38.000 -0.179 0.000 1.082 200 I HN -0.083 nan 8.210 nan 0.000 0.432 201 A N -0.085 122.717 122.820 -0.030 0.000 1.978 201 A HA -0.194 4.122 4.320 -0.008 0.000 0.220 201 A C 2.151 179.746 177.584 0.018 0.000 1.170 201 A CA 1.452 53.495 52.037 0.010 0.000 0.636 201 A CB -0.485 18.527 19.000 0.019 0.000 0.810 201 A HN 0.325 nan 8.150 nan 0.000 0.448 202 K N -0.943 119.462 120.400 0.008 0.000 2.487 202 K HA 0.158 4.473 4.320 -0.008 0.000 0.192 202 K C 0.231 176.842 176.600 0.020 0.000 1.027 202 K CA -0.156 56.140 56.287 0.016 0.000 1.054 202 K CB -0.448 32.057 32.500 0.010 0.000 0.824 202 K HN 0.484 nan 8.250 nan 0.000 0.510 203 L N 1.630 122.864 121.223 0.018 0.000 2.371 203 L HA 0.179 4.515 4.340 -0.008 0.000 0.272 203 L C -0.268 176.628 176.870 0.043 0.000 1.124 203 L CA 0.200 55.059 54.840 0.030 0.000 0.816 203 L CB 0.623 42.699 42.059 0.028 0.000 1.129 203 L HN 0.004 nan 8.230 nan 0.000 0.448 204 N N 5.060 123.791 118.700 0.052 0.000 2.295 204 N HA 0.384 5.120 4.740 -0.008 0.000 0.293 204 N C -1.550 174.004 175.510 0.074 0.000 1.040 204 N CA -0.530 52.551 53.050 0.052 0.000 0.840 204 N CB 1.607 40.114 38.487 0.033 0.000 1.468 204 N HN 0.605 nan 8.380 nan 0.000 0.478 205 I N 3.664 124.281 120.570 0.078 0.000 2.330 205 I HA 0.309 4.474 4.170 -0.008 0.000 0.289 205 I C -2.138 174.010 176.117 0.052 0.000 1.001 205 I CA -2.072 59.300 61.300 0.120 0.000 1.193 205 I CB 1.713 39.786 38.000 0.122 0.000 1.345 205 I HN 0.264 nan 8.210 nan 0.000 0.461 206 P HA 0.031 nan 4.420 nan 0.000 0.267 206 P C -0.128 177.163 177.300 -0.016 0.000 1.205 206 P CA -0.139 62.924 63.100 -0.063 0.000 0.765 206 P CB 0.327 31.896 31.700 -0.217 0.000 0.828 207 T N -0.019 114.516 114.554 -0.032 0.000 2.930 207 T HA 0.348 4.693 4.350 -0.008 0.000 0.306 207 T C 1.269 175.961 174.700 -0.013 0.000 1.045 207 T CA 0.142 62.218 62.100 -0.040 0.000 1.134 207 T CB 0.106 68.946 68.868 -0.047 0.000 0.961 207 T HN 0.804 nan 8.240 nan 0.000 0.545 208 G N 2.388 111.188 108.800 -0.000 0.000 2.187 208 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.261 208 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.261 208 G C 0.045 174.966 174.900 0.035 0.000 1.000 208 G CA 0.385 45.498 45.100 0.020 0.000 0.718 208 G HN 0.959 nan 8.290 nan 0.000 0.519 209 I N 0.637 121.242 120.570 0.058 0.000 2.439 209 I HA 0.292 4.457 4.170 -0.008 0.000 0.283 209 I C -2.424 173.813 176.117 0.200 0.000 1.023 209 I CA -2.507 58.852 61.300 0.099 0.000 1.100 209 I CB 2.373 40.395 38.000 0.037 0.000 1.238 209 I HN -0.201 nan 8.210 nan 0.000 0.445 210 P HA 0.105 nan 4.420 nan 0.000 0.267 210 P C -0.737 176.603 177.300 0.067 0.000 1.209 210 P CA 0.041 63.203 63.100 0.103 0.000 0.763 210 P CB 0.585 32.321 31.700 0.059 0.000 0.816 211 L N 4.685 125.864 121.223 -0.073 0.000 2.272 211 L HA 0.383 4.718 4.340 -0.008 0.000 0.289 211 L C -0.658 176.059 176.870 -0.255 0.000 1.032 211 L CA -0.854 53.744 54.840 -0.404 0.000 0.810 211 L CB 1.202 43.005 42.059 -0.426 0.000 1.205 211 L HN 0.068 nan 8.230 nan 0.000 0.422 212 V N 5.019 124.629 119.914 -0.507 0.000 2.435 212 V HA 0.402 4.518 4.120 -0.008 0.000 0.290 212 V C -0.575 175.145 176.094 -0.623 0.000 1.030 212 V CA -0.411 61.594 62.300 -0.492 0.000 0.881 212 V CB 1.632 33.042 31.823 -0.687 0.000 0.983 212 V HN 0.413 nan 8.190 nan 0.000 0.445 213 F N 2.205 121.948 119.950 -0.346 0.000 2.467 213 F HA 0.462 4.984 4.527 -0.008 0.000 0.336 213 F C 0.581 176.308 175.800 -0.121 0.000 1.123 213 F CA -0.603 57.259 58.000 -0.230 0.000 0.964 213 F CB 1.717 40.636 39.000 -0.136 0.000 1.136 213 F HN 0.445 nan 8.300 nan 0.000 0.447 214 E N 4.996 125.237 120.200 0.068 0.000 2.035 214 E HA 0.376 4.721 4.350 -0.008 0.000 0.271 214 E C -0.807 175.862 176.600 0.114 0.000 0.953 214 E CA -0.318 56.141 56.400 0.098 0.000 0.777 214 E CB 0.961 30.730 29.700 0.114 0.000 1.104 214 E HN 0.499 nan 8.360 nan 0.000 0.408 215 L N 2.658 123.953 121.223 0.120 0.000 2.399 215 L HA 0.330 4.666 4.340 -0.008 0.000 0.265 215 L C 0.536 177.451 176.870 0.075 0.000 1.089 215 L CA -0.865 54.042 54.840 0.111 0.000 0.802 215 L CB 0.615 42.751 42.059 0.128 0.000 1.180 215 L HN 0.516 nan 8.230 nan 0.000 0.454 216 D N -0.305 120.133 120.400 0.064 0.000 2.564 216 D HA 0.050 4.686 4.640 -0.008 0.000 0.273 216 D C 0.718 177.038 176.300 0.034 0.000 1.192 216 D CA -0.556 53.470 54.000 0.044 0.000 1.080 216 D CB 0.309 41.131 40.800 0.037 0.000 1.160 216 D HN 0.575 nan 8.370 nan 0.000 0.607 217 E N -0.152 120.061 120.200 0.022 0.000 2.265 217 E HA -0.197 4.149 4.350 -0.008 0.000 0.196 217 E C 0.041 176.646 176.600 0.009 0.000 0.996 217 E CA 0.818 57.224 56.400 0.010 0.000 0.832 217 E CB -0.590 29.114 29.700 0.005 0.000 0.756 217 E HN 0.394 nan 8.360 nan 0.000 0.491 218 N N 1.261 119.974 118.700 0.022 0.000 2.295 218 N HA 0.155 4.890 4.740 -0.008 0.000 0.221 218 N C 0.194 175.737 175.510 0.056 0.000 1.129 218 N CA -0.014 53.053 53.050 0.028 0.000 0.836 218 N CB 0.399 38.902 38.487 0.027 0.000 1.040 218 N HN 0.157 nan 8.380 nan 0.000 0.494 219 L N -0.624 120.638 121.223 0.064 0.000 3.737 219 L HA -0.270 4.066 4.340 -0.008 0.000 0.418 219 L C -0.420 176.537 176.870 0.145 0.000 1.216 219 L CA 1.115 56.035 54.840 0.135 0.000 0.915 219 L CB -1.206 40.966 42.059 0.188 0.000 1.834 219 L HN 0.073 nan 8.230 nan 0.000 0.943 220 K N 0.004 120.456 120.400 0.086 0.000 2.324 220 K HA 0.524 4.840 4.320 -0.008 0.000 0.253 220 K C -2.320 174.325 176.600 0.076 0.000 0.932 220 K CA -2.117 54.204 56.287 0.057 0.000 0.799 220 K CB 1.658 34.173 32.500 0.026 0.000 1.154 220 K HN -0.308 nan 8.250 nan 0.000 0.425 221 P HA -0.068 nan 4.420 nan 0.000 0.258 221 P C 0.567 177.905 177.300 0.064 0.000 1.172 221 P CA 0.517 63.685 63.100 0.113 0.000 0.762 221 P CB 0.408 32.183 31.700 0.125 0.000 0.764 222 S N 3.157 118.894 115.700 0.062 0.000 2.528 222 S HA 0.038 4.504 4.470 -0.008 0.000 0.219 222 S C 0.553 175.173 174.600 0.035 0.000 0.985 222 S CA 0.211 58.438 58.200 0.044 0.000 0.914 222 S CB -0.435 62.793 63.200 0.046 0.000 0.776 222 S HN 0.562 nan 8.310 nan 0.000 0.526 223 K N 0.115 120.535 120.400 0.034 0.000 2.615 223 K HA 0.500 4.815 4.320 -0.008 0.000 0.291 223 K C -3.565 173.033 176.600 -0.004 0.000 1.017 223 K CA -1.854 54.447 56.287 0.024 0.000 0.882 223 K CB 0.320 32.846 32.500 0.045 0.000 1.522 223 K HN -0.127 nan 8.250 nan 0.000 0.412 224 P HA 0.012 nan 4.420 nan 0.000 0.276 224 P C -0.230 176.981 177.300 -0.148 0.000 1.230 224 P CA -0.160 62.894 63.100 -0.077 0.000 0.776 224 P CB 1.049 32.722 31.700 -0.045 0.000 0.888 225 S N 3.226 118.673 115.700 -0.422 0.000 2.573 225 S HA 0.084 4.550 4.470 -0.008 0.000 0.297 225 S C -0.232 174.094 174.600 -0.457 0.000 1.280 225 S CA -0.040 57.677 58.200 -0.804 0.000 1.061 225 S CB -0.719 61.612 63.200 -1.448 0.000 0.812 225 S HN 0.474 nan 8.310 nan 0.000 0.500 226 Y N 0.017 120.074 120.300 -0.405 0.000 2.462 226 Y HA 0.737 5.282 4.550 -0.008 0.000 0.346 226 Y C -1.059 174.698 175.900 -0.240 0.000 0.976 226 Y CA -1.955 56.007 58.100 -0.230 0.000 1.044 226 Y CB 0.450 38.837 38.460 -0.122 0.000 1.230 226 Y HN 0.577 nan 8.280 nan 0.000 0.455 227 Y N 2.313 122.651 120.300 0.064 0.000 2.335 227 Y HA 0.349 4.895 4.550 -0.007 0.000 0.323 227 Y C 1.084 177.051 175.900 0.110 0.000 1.224 227 Y CA -0.757 57.364 58.100 0.034 0.000 1.241 227 Y CB 1.529 39.995 38.460 0.009 0.000 1.235 227 Y HN 0.716 nan 8.280 nan 0.000 0.492 228 L N 1.207 122.584 121.223 0.257 0.000 2.551 228 L HA -0.024 4.312 4.340 -0.008 0.000 0.228 228 L C 0.039 176.981 176.870 0.120 0.000 1.153 228 L CA 1.059 56.002 54.840 0.172 0.000 0.851 228 L CB 0.023 42.153 42.059 0.118 0.000 0.959 228 L HN 0.588 nan 8.230 nan 0.000 0.451 229 D N -1.177 119.300 120.400 0.127 0.000 2.364 229 D HA 0.192 4.828 4.640 -0.008 0.000 0.251 229 D C -2.004 174.326 176.300 0.049 0.000 1.282 229 D CA -1.503 52.532 54.000 0.058 0.000 0.927 229 D CB 1.596 42.410 40.800 0.023 0.000 1.267 229 D HN -0.183 nan 8.370 nan 0.000 0.531 230 P HA -0.085 nan 4.420 nan 0.000 0.217 230 P C 1.097 178.398 177.300 0.001 0.000 1.151 230 P CA 0.913 64.051 63.100 0.063 0.000 0.828 230 P CB 0.605 32.342 31.700 0.063 0.000 0.788 231 E N 0.091 120.287 120.200 -0.007 0.000 2.072 231 E HA -0.077 4.268 4.350 -0.008 0.000 0.191 231 E C 2.020 178.594 176.600 -0.043 0.000 0.985 231 E CA 1.504 57.892 56.400 -0.020 0.000 0.801 231 E CB -1.474 28.218 29.700 -0.013 0.000 0.750 231 E HN 0.207 nan 8.360 nan 0.000 0.452 232 A N 1.293 124.081 122.820 -0.053 0.000 2.072 232 A HA 0.255 4.570 4.320 -0.008 0.000 0.216 232 A C 2.335 179.829 177.584 -0.151 0.000 1.156 232 A CA 1.163 53.154 52.037 -0.077 0.000 0.701 232 A CB -0.363 18.602 19.000 -0.059 0.000 0.816 232 A HN 0.234 nan 8.150 nan 0.000 0.458 233 A N 0.340 123.032 122.820 -0.214 0.000 1.865 233 A HA 0.296 4.611 4.320 -0.008 0.000 0.217 233 A C 1.649 179.038 177.584 -0.326 0.000 1.191 233 A CA 1.698 53.452 52.037 -0.471 0.000 0.623 233 A CB -0.884 17.828 19.000 -0.480 0.000 0.826 233 A HN 1.048 nan 8.150 nan 0.000 0.444 234 A N 0.000 122.720 122.820 -0.166 0.000 2.254 234 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 234 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 234 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486