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 1qgx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALERELLVAT QAVRKASLLT KRIQSEVISH KDSTTITKND NSPVTTGDYA DATA SEQUENCE AQTIIINAIK SNFPDDKVVG EESSSGLSDA FVSGILNEIK ANDEVYNKNY DATA SEQUENCE KKDDFLFTND QFPLKSLEDV RQIIDFGNYE GGRKGRFWCL DPIDGTKGFL DATA SEQUENCE RGEQFAVCLA LIVDGVVQLG CIGCPNLVLS SYGAQDLKGH ESFGYIFRAV DATA SEQUENCE RGLGAFYSPS SDAESWTKIH VRHLKDTKDM ITLEGVEKGH SSHDEQTAIK DATA SEQUENCE NKLNISKSLH LDSQAKYCLL ALGLADVYLR LPIKLSYQEK IWDHAAGNVI DATA SEQUENCE VHEAGGIHTD AMEDVPLDFG NGRTLATKGV IASSGPRELH DLVVSTSCDV DATA SEQUENCE IQSR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 L N 1.092 122.289 121.223 -0.043 0.000 3.730 3 L HA -0.277 4.044 4.340 -0.031 0.000 0.410 3 L C 1.376 178.242 176.870 -0.007 0.000 1.234 3 L CA 0.781 55.594 54.840 -0.044 0.000 0.911 3 L CB -1.497 40.503 42.059 -0.098 0.000 1.942 3 L HN 0.967 nan 8.230 nan 0.000 0.860 4 E N 0.180 120.385 120.200 0.009 0.000 2.051 4 E HA -0.202 4.129 4.350 -0.031 0.000 0.192 4 E C 1.974 178.615 176.600 0.067 0.000 0.991 4 E CA 1.804 58.211 56.400 0.013 0.000 0.799 4 E CB -0.065 29.642 29.700 0.012 0.000 0.748 4 E HN 0.558 nan 8.360 nan 0.000 0.449 5 R N 0.669 121.249 120.500 0.134 0.000 2.075 5 R HA -0.147 4.174 4.340 -0.031 0.000 0.232 5 R C 1.821 178.332 176.300 0.352 0.000 1.126 5 R CA 1.386 57.621 56.100 0.225 0.000 0.963 5 R CB 0.048 30.517 30.300 0.282 0.000 0.858 5 R HN 0.051 nan 8.270 nan 0.000 0.435 6 E N 0.428 120.843 120.200 0.359 0.000 2.110 6 E HA -0.195 4.136 4.350 -0.031 0.000 0.193 6 E C 1.695 178.478 176.600 0.305 0.000 0.988 6 E CA 1.021 57.665 56.400 0.406 0.000 0.804 6 E CB -0.188 29.560 29.700 0.081 0.000 0.745 6 E HN 0.199 nan 8.360 nan 0.000 0.458 7 L N 0.156 121.454 121.223 0.126 0.000 2.056 7 L HA -0.077 4.245 4.340 -0.031 0.000 0.207 7 L C 2.005 178.883 176.870 0.014 0.000 1.078 7 L CA 1.260 56.120 54.840 0.032 0.000 0.749 7 L CB -0.464 41.550 42.059 -0.074 0.000 0.901 7 L HN 0.207 nan 8.230 nan 0.000 0.433 8 L N -1.398 119.839 121.223 0.023 0.000 2.046 8 L HA -0.127 4.194 4.340 -0.031 0.000 0.208 8 L C 2.333 179.137 176.870 -0.109 0.000 1.077 8 L CA 1.722 56.538 54.840 -0.040 0.000 0.747 8 L CB -0.651 41.412 42.059 0.007 0.000 0.896 8 L HN 0.095 nan 8.230 nan 0.000 0.432 9 V N 0.114 120.081 119.914 0.088 0.000 2.295 9 V HA -0.285 3.817 4.120 -0.031 0.000 0.246 9 V C 2.806 178.908 176.094 0.013 0.000 1.049 9 V CA 1.657 64.036 62.300 0.132 0.000 1.024 9 V CB -1.400 30.625 31.823 0.335 0.000 0.648 9 V HN 0.610 nan 8.190 nan 0.000 0.447 10 A N -0.228 122.657 122.820 0.108 0.000 1.877 10 A HA -0.231 4.070 4.320 -0.031 0.000 0.216 10 A C 2.410 180.030 177.584 0.061 0.000 1.186 10 A CA 2.583 54.684 52.037 0.107 0.000 0.620 10 A CB -1.082 18.069 19.000 0.252 0.000 0.822 10 A HN 0.500 nan 8.150 nan 0.000 0.443 11 T N 0.059 114.630 114.554 0.029 0.000 2.652 11 T HA -0.166 4.166 4.350 -0.031 0.000 0.267 11 T C 2.100 176.828 174.700 0.047 0.000 1.039 11 T CA 1.629 63.767 62.100 0.063 0.000 1.153 11 T CB -0.267 68.635 68.868 0.057 0.000 0.863 11 T HN 0.460 nan 8.240 nan 0.000 0.428 12 Q N 0.598 120.306 119.800 -0.153 0.000 2.119 12 Q HA 0.099 4.421 4.340 -0.031 0.000 0.201 12 Q C 2.723 178.810 176.000 0.145 0.000 0.972 12 Q CA 1.326 57.040 55.803 -0.149 0.000 0.847 12 Q CB -0.666 27.496 28.738 -0.959 0.000 0.903 12 Q HN 0.575 nan 8.270 nan 0.000 0.433 13 A N 0.509 123.374 122.820 0.075 0.000 1.877 13 A HA -0.128 4.174 4.320 -0.031 0.000 0.216 13 A C 2.439 180.136 177.584 0.188 0.000 1.186 13 A CA 1.576 53.753 52.037 0.233 0.000 0.620 13 A CB -0.727 18.331 19.000 0.098 0.000 0.822 13 A HN 0.203 nan 8.150 nan 0.000 0.443 14 V N -0.096 119.908 119.914 0.149 0.000 2.427 14 V HA -0.231 3.871 4.120 -0.031 0.000 0.248 14 V C 2.630 178.843 176.094 0.197 0.000 1.051 14 V CA 2.193 64.590 62.300 0.160 0.000 1.048 14 V CB -0.788 31.135 31.823 0.166 0.000 0.666 14 V HN 0.644 nan 8.190 nan 0.000 0.456 15 R N 0.413 121.057 120.500 0.241 0.000 2.083 15 R HA -0.236 4.086 4.340 -0.031 0.000 0.237 15 R C 2.440 178.937 176.300 0.329 0.000 1.137 15 R CA 2.241 58.548 56.100 0.345 0.000 0.951 15 R CB -0.264 30.265 30.300 0.382 0.000 0.851 15 R HN 0.490 nan 8.270 nan 0.000 0.434 16 K N -0.334 120.128 120.400 0.103 0.000 2.097 16 K HA -0.077 4.224 4.320 -0.031 0.000 0.205 16 K C 1.837 178.306 176.600 -0.219 0.000 1.050 16 K CA 1.351 57.374 56.287 -0.440 0.000 0.938 16 K CB -0.108 31.859 32.500 -0.889 0.000 0.718 16 K HN 0.251 nan 8.250 nan 0.000 0.442 17 A N 0.387 123.187 122.820 -0.034 0.000 2.014 17 A HA -0.062 4.239 4.320 -0.031 0.000 0.218 17 A C 2.061 179.696 177.584 0.084 0.000 1.163 17 A CA 1.629 53.672 52.037 0.009 0.000 0.652 17 A CB -0.376 18.655 19.000 0.052 0.000 0.808 17 A HN 0.343 nan 8.150 nan 0.000 0.449 18 S N -0.340 115.459 115.700 0.165 0.000 2.383 18 S HA -0.056 4.395 4.470 -0.031 0.000 0.227 18 S C 1.815 176.552 174.600 0.228 0.000 1.026 18 S CA 1.067 59.428 58.200 0.267 0.000 0.981 18 S CB -0.316 63.105 63.200 0.367 0.000 0.818 18 S HN 0.549 nan 8.310 nan 0.000 0.472 19 L N 1.028 122.229 121.223 -0.038 0.000 2.109 19 L HA 0.021 4.342 4.340 -0.031 0.000 0.207 19 L C 2.213 179.015 176.870 -0.113 0.000 1.086 19 L CA 1.140 55.742 54.840 -0.398 0.000 0.760 19 L CB -0.337 41.256 42.059 -0.778 0.000 0.910 19 L HN 0.345 nan 8.230 nan 0.000 0.437 20 L N -0.268 120.916 121.223 -0.065 0.000 2.017 20 L HA -0.231 4.091 4.340 -0.031 0.000 0.208 20 L C 2.633 179.548 176.870 0.076 0.000 1.073 20 L CA 2.182 57.009 54.840 -0.021 0.000 0.745 20 L CB -0.350 41.681 42.059 -0.047 0.000 0.894 20 L HN 0.421 nan 8.230 nan 0.000 0.432 21 T N -2.922 111.719 114.554 0.144 0.000 2.867 21 T HA -0.212 4.120 4.350 -0.031 0.000 0.268 21 T C 1.876 176.837 174.700 0.436 0.000 1.057 21 T CA 1.288 63.544 62.100 0.261 0.000 1.136 21 T CB -0.291 68.734 68.868 0.262 0.000 0.874 21 T HN 0.161 nan 8.240 nan 0.000 0.466 22 K N 1.451 122.102 120.400 0.418 0.000 2.026 22 K HA 0.025 4.327 4.320 -0.031 0.000 0.208 22 K C 2.556 179.277 176.600 0.202 0.000 1.048 22 K CA 1.256 57.765 56.287 0.370 0.000 0.929 22 K CB -0.339 32.335 32.500 0.291 0.000 0.713 22 K HN 0.376 nan 8.250 nan 0.000 0.439 23 R N -0.073 120.499 120.500 0.120 0.000 2.081 23 R HA -0.016 4.306 4.340 -0.031 0.000 0.235 23 R C 2.435 178.766 176.300 0.051 0.000 1.131 23 R CA 1.755 57.891 56.100 0.059 0.000 0.960 23 R CB -0.412 29.898 30.300 0.017 0.000 0.856 23 R HN 0.253 nan 8.270 nan 0.000 0.436 24 I N 0.753 121.374 120.570 0.085 0.000 2.315 24 I HA -0.303 3.849 4.170 -0.031 0.000 0.248 24 I C 2.640 178.763 176.117 0.011 0.000 1.117 24 I CA 1.057 62.404 61.300 0.078 0.000 1.404 24 I CB -0.333 37.773 38.000 0.176 0.000 1.071 24 I HN 0.327 nan 8.210 nan 0.000 0.419 25 Q N 1.042 120.828 119.800 -0.023 0.000 2.066 25 Q HA -0.354 3.967 4.340 -0.031 0.000 0.216 25 Q C 2.187 177.982 176.000 -0.341 0.000 1.035 25 Q CA 3.599 59.145 55.803 -0.429 0.000 0.897 25 Q CB -0.143 28.408 28.738 -0.311 0.000 1.010 25 Q HN 0.609 nan 8.270 nan 0.000 0.416 26 S N -0.892 114.700 115.700 -0.180 0.000 2.453 26 S HA -0.103 4.349 4.470 -0.031 0.000 0.231 26 S C 1.458 175.962 174.600 -0.160 0.000 1.005 26 S CA 1.117 59.227 58.200 -0.150 0.000 0.949 26 S CB -0.105 63.039 63.200 -0.093 0.000 0.774 26 S HN 0.379 nan 8.310 nan 0.000 0.510 27 E N 1.198 121.299 120.200 -0.165 0.000 2.107 27 E HA 0.066 4.397 4.350 -0.031 0.000 0.191 27 E C 2.011 178.489 176.600 -0.203 0.000 0.982 27 E CA 0.636 56.887 56.400 -0.249 0.000 0.809 27 E CB -0.357 29.221 29.700 -0.202 0.000 0.756 27 E HN 0.334 nan 8.360 nan 0.000 0.459 28 V N 0.635 120.489 119.914 -0.100 0.000 2.453 28 V HA -0.178 3.924 4.120 -0.031 0.000 0.247 28 V C 1.948 178.026 176.094 -0.028 0.000 1.048 28 V CA 1.238 63.533 62.300 -0.008 0.000 1.049 28 V CB -0.233 31.645 31.823 0.092 0.000 0.672 28 V HN 0.253 nan 8.190 nan 0.000 0.457 29 I N 0.528 121.029 120.570 -0.116 0.000 2.163 29 I HA -0.216 3.936 4.170 -0.031 0.000 0.240 29 I C 2.746 178.858 176.117 -0.009 0.000 1.081 29 I CA 1.785 63.035 61.300 -0.083 0.000 1.353 29 I CB -0.550 37.371 38.000 -0.131 0.000 1.054 29 I HN 0.466 nan 8.210 nan 0.000 0.407 30 S N 0.376 116.069 115.700 -0.013 0.000 2.370 30 S HA -0.229 4.222 4.470 -0.031 0.000 0.226 30 S C 1.423 176.186 174.600 0.271 0.000 1.033 30 S CA 1.285 59.538 58.200 0.088 0.000 1.011 30 S CB -0.614 62.613 63.200 0.046 0.000 0.852 30 S HN 0.449 nan 8.310 nan 0.000 0.457 31 H N 2.512 121.583 119.070 0.002 0.000 2.655 31 H HA 0.341 4.879 4.556 -0.030 0.000 0.309 31 H C 0.736 176.085 175.328 0.035 0.000 1.180 31 H CA -0.285 55.773 56.048 0.017 0.000 1.087 31 H CB -0.419 29.353 29.762 0.017 0.000 1.494 31 H HN 0.728 nan 8.280 nan 0.000 0.515 32 K N -0.561 119.921 120.400 0.138 0.000 2.706 32 K HA 0.034 4.335 4.320 -0.031 0.000 0.217 32 K C -0.569 176.084 176.600 0.088 0.000 1.019 32 K CA 0.459 56.807 56.287 0.102 0.000 1.181 32 K CB 0.193 32.733 32.500 0.066 0.000 0.940 32 K HN 0.070 nan 8.250 nan 0.000 0.491 33 D N -0.054 120.398 120.400 0.086 0.000 2.479 33 D HA -0.047 4.575 4.640 -0.031 0.000 0.221 33 D C 0.984 177.332 176.300 0.081 0.000 1.104 33 D CA 0.297 54.335 54.000 0.063 0.000 0.849 33 D CB 0.953 41.770 40.800 0.029 0.000 1.072 33 D HN 0.356 nan 8.370 nan 0.000 0.502 34 S N -1.617 114.152 115.700 0.116 0.000 2.649 34 S HA 0.013 4.464 4.470 -0.031 0.000 0.246 34 S C 1.508 176.269 174.600 0.268 0.000 1.057 34 S CA 0.039 58.330 58.200 0.152 0.000 1.051 34 S CB -0.038 63.221 63.200 0.098 0.000 1.018 34 S HN 0.129 nan 8.310 nan 0.000 0.569 35 T N -0.435 114.281 114.554 0.270 0.000 3.054 35 T HA 0.268 4.599 4.350 -0.031 0.000 0.255 35 T C 0.256 175.201 174.700 0.407 0.000 1.035 35 T CA 0.016 62.324 62.100 0.348 0.000 0.941 35 T CB 0.118 69.101 68.868 0.191 0.000 1.026 35 T HN 0.208 nan 8.240 nan 0.000 0.533 36 T N 2.692 117.410 114.554 0.275 0.000 2.791 36 T HA 0.640 4.971 4.350 -0.031 0.000 0.288 36 T C -0.396 174.373 174.700 0.114 0.000 0.999 36 T CA -0.515 61.700 62.100 0.192 0.000 0.952 36 T CB 1.029 69.978 68.868 0.134 0.000 0.938 36 T HN 0.250 nan 8.240 nan 0.000 0.444 37 I N 2.085 122.696 120.570 0.069 0.000 2.607 37 I HA 0.389 4.541 4.170 -0.031 0.000 0.305 37 I C 0.504 176.634 176.117 0.022 0.000 0.995 37 I CA -0.744 60.550 61.300 -0.010 0.000 1.148 37 I CB 1.863 39.794 38.000 -0.115 0.000 1.323 37 I HN 0.421 nan 8.210 nan 0.000 0.461 38 T N 5.119 119.681 114.554 0.012 0.000 2.795 38 T HA 0.338 4.670 4.350 -0.031 0.000 0.282 38 T C -0.008 174.707 174.700 0.025 0.000 0.980 38 T CA -0.732 61.384 62.100 0.027 0.000 1.012 38 T CB 0.962 69.845 68.868 0.025 0.000 0.936 38 T HN 0.411 nan 8.240 nan 0.000 0.457 39 K N 2.058 122.481 120.400 0.038 0.000 2.362 39 K HA 0.231 4.532 4.320 -0.031 0.000 0.245 39 K C 1.681 178.308 176.600 0.045 0.000 1.040 39 K CA -0.874 55.438 56.287 0.042 0.000 0.961 39 K CB 0.422 32.954 32.500 0.054 0.000 1.252 39 K HN 0.571 nan 8.250 nan 0.000 0.503 40 N N 1.220 119.948 118.700 0.048 0.000 2.348 40 N HA -0.188 4.534 4.740 -0.031 0.000 0.185 40 N C 0.443 175.986 175.510 0.054 0.000 1.019 40 N CA 1.582 54.659 53.050 0.045 0.000 0.880 40 N CB -0.286 38.227 38.487 0.044 0.000 0.965 40 N HN 0.562 nan 8.380 nan 0.000 0.437 41 D N -0.727 119.714 120.400 0.069 0.000 2.358 41 D HA 0.052 4.673 4.640 -0.031 0.000 0.224 41 D C -0.199 176.144 176.300 0.073 0.000 1.123 41 D CA -0.476 53.571 54.000 0.078 0.000 0.833 41 D CB -0.558 40.305 40.800 0.106 0.000 0.946 41 D HN 0.068 nan 8.370 nan 0.000 0.505 42 N N -0.220 118.517 118.700 0.060 0.000 2.863 42 N HA -0.178 4.543 4.740 -0.031 0.000 0.245 42 N C -0.367 175.182 175.510 0.065 0.000 1.001 42 N CA 1.166 54.249 53.050 0.054 0.000 0.901 42 N CB -1.886 36.629 38.487 0.047 0.000 1.124 42 N HN 0.570 nan 8.380 nan 0.000 0.582 43 S N 0.603 116.351 115.700 0.080 0.000 2.601 43 S HA 0.574 5.025 4.470 -0.031 0.000 0.271 43 S C -2.248 172.396 174.600 0.073 0.000 1.305 43 S CA -0.970 57.285 58.200 0.092 0.000 1.022 43 S CB 2.230 65.498 63.200 0.114 0.000 0.940 43 S HN 0.033 nan 8.310 nan 0.000 0.525 44 P HA 0.421 nan 4.420 nan 0.000 0.282 44 P C -1.084 176.240 177.300 0.041 0.000 1.249 44 P CA -0.537 62.603 63.100 0.066 0.000 0.806 44 P CB 1.322 33.072 31.700 0.084 0.000 0.984 45 V N 2.326 122.260 119.914 0.033 0.000 2.733 45 V HA 0.586 4.687 4.120 -0.031 0.000 0.306 45 V C -0.338 175.804 176.094 0.080 0.000 1.084 45 V CA -0.172 62.107 62.300 -0.034 0.000 0.905 45 V CB 2.211 33.962 31.823 -0.120 0.000 1.010 45 V HN 0.928 nan 8.190 nan 0.000 0.424 46 T N 1.171 115.773 114.554 0.079 0.000 2.888 46 T HA 0.367 4.698 4.350 -0.031 0.000 0.288 46 T C 0.969 175.877 174.700 0.348 0.000 1.063 46 T CA 0.272 62.527 62.100 0.258 0.000 1.010 46 T CB 1.590 70.587 68.868 0.215 0.000 1.214 46 T HN 0.532 nan 8.240 nan 0.000 0.533 47 T N 0.810 115.572 114.554 0.346 0.000 2.759 47 T HA -0.004 4.328 4.350 -0.031 0.000 0.269 47 T C 2.217 176.978 174.700 0.102 0.000 1.042 47 T CA 1.935 64.132 62.100 0.161 0.000 1.140 47 T CB -1.070 67.750 68.868 -0.081 0.000 0.864 47 T HN 0.861 nan 8.240 nan 0.000 0.455 48 G N 1.652 110.472 108.800 0.035 0.000 2.446 48 G HA2 -0.267 3.675 3.960 -0.031 0.000 0.217 48 G HA3 -0.267 3.675 3.960 -0.031 0.000 0.217 48 G C 1.184 175.973 174.900 -0.186 0.000 1.168 48 G CA 1.387 46.420 45.100 -0.112 0.000 0.771 48 G HN 0.475 nan 8.290 nan 0.000 0.551 49 D N -0.316 119.938 120.400 -0.243 0.000 2.104 49 D HA -0.124 4.498 4.640 -0.031 0.000 0.194 49 D C 2.136 178.309 176.300 -0.211 0.000 0.994 49 D CA 1.142 54.965 54.000 -0.294 0.000 0.830 49 D CB -0.279 40.276 40.800 -0.409 0.000 0.959 49 D HN 0.441 nan 8.370 nan 0.000 0.452 50 Y N 0.850 121.150 120.300 -0.000 0.000 2.242 50 Y HA 0.005 4.536 4.550 -0.031 0.000 0.291 50 Y C 2.442 178.339 175.900 -0.005 0.000 1.137 50 Y CA 0.855 58.968 58.100 0.022 0.000 1.181 50 Y CB -0.676 37.846 38.460 0.103 0.000 0.989 50 Y HN -0.055 nan 8.280 nan 0.000 0.527 51 A N 0.076 122.972 122.820 0.128 0.000 1.902 51 A HA -0.121 4.180 4.320 -0.031 0.000 0.217 51 A C 2.450 180.043 177.584 0.015 0.000 1.181 51 A CA 1.836 53.901 52.037 0.047 0.000 0.623 51 A CB -1.213 17.791 19.000 0.006 0.000 0.818 51 A HN 0.388 nan 8.150 nan 0.000 0.443 52 A N -0.843 121.972 122.820 -0.009 0.000 1.930 52 A HA -0.199 4.102 4.320 -0.031 0.000 0.217 52 A C 2.185 179.770 177.584 0.002 0.000 1.175 52 A CA 1.828 53.858 52.037 -0.011 0.000 0.627 52 A CB -0.552 18.432 19.000 -0.028 0.000 0.815 52 A HN 0.663 nan 8.150 nan 0.000 0.443 53 Q N -0.780 119.020 119.800 0.001 0.000 2.079 53 Q HA -0.142 4.180 4.340 -0.031 0.000 0.200 53 Q C 2.009 178.030 176.000 0.034 0.000 0.974 53 Q CA 2.082 57.890 55.803 0.009 0.000 0.840 53 Q CB -0.276 28.463 28.738 0.003 0.000 0.898 53 Q HN 0.590 nan 8.270 nan 0.000 0.430 54 T N 1.064 115.651 114.554 0.054 0.000 2.674 54 T HA -0.130 4.201 4.350 -0.031 0.000 0.265 54 T C 1.777 176.499 174.700 0.038 0.000 1.039 54 T CA 1.463 63.595 62.100 0.053 0.000 1.150 54 T CB -0.242 68.659 68.868 0.056 0.000 0.864 54 T HN 0.267 nan 8.240 nan 0.000 0.427 55 I N 0.577 121.163 120.570 0.026 0.000 2.118 55 I HA -0.185 3.966 4.170 -0.031 0.000 0.241 55 I C 2.263 178.425 176.117 0.075 0.000 1.070 55 I CA 1.524 62.846 61.300 0.036 0.000 1.327 55 I CB -0.376 37.617 38.000 -0.013 0.000 1.034 55 I HN 0.227 nan 8.210 nan 0.000 0.405 56 I N 0.301 120.897 120.570 0.043 0.000 2.286 56 I HA -0.257 3.895 4.170 -0.031 0.000 0.245 56 I C 2.391 178.472 176.117 -0.061 0.000 1.104 56 I CA 1.363 62.672 61.300 0.015 0.000 1.397 56 I CB -0.198 37.807 38.000 0.008 0.000 1.072 56 I HN 0.155 nan 8.210 nan 0.000 0.417 57 I N 0.672 121.208 120.570 -0.056 0.000 2.315 57 I HA -0.269 3.882 4.170 -0.031 0.000 0.248 57 I C 2.150 178.177 176.117 -0.151 0.000 1.117 57 I CA 1.478 62.713 61.300 -0.108 0.000 1.404 57 I CB -0.534 37.456 38.000 -0.015 0.000 1.071 57 I HN 0.301 nan 8.210 nan 0.000 0.419 58 N N 0.934 119.596 118.700 -0.063 0.000 2.244 58 N HA -0.115 4.607 4.740 -0.031 0.000 0.183 58 N C 1.850 177.311 175.510 -0.081 0.000 1.016 58 N CA 1.245 54.250 53.050 -0.074 0.000 0.866 58 N CB 0.037 38.549 38.487 0.041 0.000 0.980 58 N HN 0.310 nan 8.380 nan 0.000 0.430 59 A N 0.354 123.164 122.820 -0.016 0.000 1.898 59 A HA -0.034 4.267 4.320 -0.031 0.000 0.216 59 A C 2.132 179.626 177.584 -0.150 0.000 1.181 59 A CA 0.845 52.865 52.037 -0.027 0.000 0.620 59 A CB -0.626 18.446 19.000 0.120 0.000 0.819 59 A HN 0.334 nan 8.150 nan 0.000 0.442 60 I N -0.349 120.080 120.570 -0.234 0.000 2.127 60 I HA -0.275 3.877 4.170 -0.031 0.000 0.241 60 I C 2.343 178.323 176.117 -0.228 0.000 1.075 60 I CA 1.399 62.506 61.300 -0.322 0.000 1.334 60 I CB -0.197 37.415 38.000 -0.647 0.000 1.040 60 I HN 0.155 nan 8.210 nan 0.000 0.405 61 K N 0.421 120.595 120.400 -0.377 0.000 2.148 61 K HA -0.032 4.270 4.320 -0.031 0.000 0.204 61 K C 2.251 178.680 176.600 -0.285 0.000 1.050 61 K CA 1.092 57.046 56.287 -0.555 0.000 0.942 61 K CB -0.358 31.361 32.500 -1.303 0.000 0.724 61 K HN 0.229 nan 8.250 nan 0.000 0.446 62 S N 1.482 117.075 115.700 -0.180 0.000 2.402 62 S HA -0.029 4.422 4.470 -0.031 0.000 0.229 62 S C 1.522 176.028 174.600 -0.157 0.000 1.021 62 S CA 0.866 59.059 58.200 -0.012 0.000 0.974 62 S CB -0.056 63.105 63.200 -0.064 0.000 0.800 62 S HN 0.345 nan 8.310 nan 0.000 0.484 63 N N -0.173 118.347 118.700 -0.300 0.000 2.405 63 N HA 0.131 4.853 4.740 -0.031 0.000 0.175 63 N C -0.782 174.276 175.510 -0.753 0.000 1.051 63 N CA 0.648 53.358 53.050 -0.568 0.000 0.899 63 N CB 0.380 38.429 38.487 -0.730 0.000 1.000 63 N HN 0.307 nan 8.380 nan 0.000 0.451 64 F N -0.174 119.752 119.950 -0.040 0.000 2.931 64 F HA 0.370 4.877 4.527 -0.033 0.000 0.375 64 F C -2.056 173.719 175.800 -0.043 0.000 1.243 64 F CA -1.766 56.235 58.000 0.002 0.000 1.206 64 F CB 1.889 40.939 39.000 0.082 0.000 1.643 64 F HN -0.218 nan 8.300 nan 0.000 0.593 65 P HA -0.120 nan 4.420 nan 0.000 0.219 65 P C 0.743 178.061 177.300 0.029 0.000 1.146 65 P CA 1.488 64.651 63.100 0.105 0.000 0.808 65 P CB 0.364 32.163 31.700 0.164 0.000 0.779 66 D N -1.832 118.599 120.400 0.052 0.000 2.369 66 D HA 0.039 4.661 4.640 -0.031 0.000 0.211 66 D C 0.035 176.331 176.300 -0.006 0.000 1.077 66 D CA 0.249 54.260 54.000 0.017 0.000 0.842 66 D CB -0.130 40.696 40.800 0.044 0.000 0.947 66 D HN 0.158 nan 8.370 nan 0.000 0.509 67 D N 1.588 122.008 120.400 0.033 0.000 2.423 67 D HA 0.083 4.704 4.640 -0.031 0.000 0.238 67 D C 0.393 176.702 176.300 0.015 0.000 1.142 67 D CA 0.469 54.520 54.000 0.085 0.000 0.884 67 D CB 1.063 42.036 40.800 0.289 0.000 1.199 67 D HN -0.146 nan 8.370 nan 0.000 0.438 68 K N 0.502 120.916 120.400 0.023 0.000 2.143 68 K HA 0.569 4.871 4.320 -0.031 0.000 0.272 68 K C -0.905 175.809 176.600 0.190 0.000 1.001 68 K CA -0.740 55.489 56.287 -0.097 0.000 0.915 68 K CB 1.508 33.651 32.500 -0.596 0.000 1.047 68 K HN 0.086 nan 8.250 nan 0.000 0.458 69 V N 2.766 122.811 119.914 0.218 0.000 2.623 69 V HA 0.200 4.301 4.120 -0.031 0.000 0.304 69 V C -0.710 175.609 176.094 0.376 0.000 1.054 69 V CA -1.054 61.456 62.300 0.351 0.000 0.882 69 V CB 1.939 33.891 31.823 0.215 0.000 1.002 69 V HN 0.447 nan 8.190 nan 0.000 0.424 70 V N 4.250 124.442 119.914 0.463 0.000 2.334 70 V HA 0.712 4.814 4.120 -0.031 0.000 0.267 70 V C 0.803 177.033 176.094 0.226 0.000 1.040 70 V CA 0.097 62.612 62.300 0.360 0.000 0.866 70 V CB 1.104 33.202 31.823 0.458 0.000 1.019 70 V HN 0.985 nan 8.190 nan 0.000 0.468 71 G N 2.483 111.306 108.800 0.039 0.000 2.453 71 G HA2 0.460 4.402 3.960 -0.031 0.000 0.323 71 G HA3 0.460 4.402 3.960 -0.031 0.000 0.323 71 G C 0.402 175.000 174.900 -0.502 0.000 1.198 71 G CA -0.302 44.701 45.100 -0.161 0.000 0.959 71 G HN 0.657 nan 8.290 nan 0.000 0.482 72 E N 0.028 119.707 120.200 -0.869 0.000 2.077 72 E HA -0.089 4.242 4.350 -0.031 0.000 0.193 72 E C 0.341 176.660 176.600 -0.469 0.000 0.989 72 E CA 0.872 56.588 56.400 -1.141 0.000 0.800 72 E CB 0.166 29.221 29.700 -1.075 0.000 0.746 72 E HN 0.498 nan 8.360 nan 0.000 0.452 73 E N 0.305 120.328 120.200 -0.294 0.000 2.250 73 E HA 0.277 4.609 4.350 -0.031 0.000 0.265 73 E C -0.816 175.800 176.600 0.026 0.000 1.033 73 E CA -0.340 55.986 56.400 -0.124 0.000 0.888 73 E CB 1.800 31.369 29.700 -0.219 0.000 1.151 73 E HN -0.044 nan 8.360 nan 0.000 0.412 74 S N -0.465 115.323 115.700 0.147 0.000 2.536 74 S HA 0.214 4.665 4.470 -0.031 0.000 0.287 74 S C 0.527 175.222 174.600 0.159 0.000 1.101 74 S CA -0.285 57.990 58.200 0.124 0.000 0.950 74 S CB 1.096 64.335 63.200 0.064 0.000 1.056 74 S HN 0.452 nan 8.310 nan 0.000 0.481 75 S N 2.536 118.259 115.700 0.038 0.000 2.558 75 S HA 0.154 4.606 4.470 -0.031 0.000 0.217 75 S C 0.468 175.019 174.600 -0.082 0.000 0.975 75 S CA -0.120 58.031 58.200 -0.082 0.000 0.912 75 S CB -0.334 62.814 63.200 -0.086 0.000 0.776 75 S HN 0.586 nan 8.310 nan 0.000 0.526 76 S N 1.627 117.307 115.700 -0.033 0.000 2.626 76 S HA 0.412 4.863 4.470 -0.031 0.000 0.303 76 S C 1.474 176.044 174.600 -0.051 0.000 1.256 76 S CA 0.604 58.785 58.200 -0.033 0.000 1.069 76 S CB -0.018 63.176 63.200 -0.010 0.000 0.807 76 S HN 1.181 nan 8.310 nan 0.000 0.500 77 G N 2.355 111.123 108.800 -0.054 0.000 2.253 77 G HA2 -0.251 3.690 3.960 -0.031 0.000 0.251 77 G HA3 -0.251 3.690 3.960 -0.031 0.000 0.251 77 G C 0.114 174.958 174.900 -0.093 0.000 0.998 77 G CA -0.079 44.984 45.100 -0.062 0.000 0.621 77 G HN 0.617 nan 8.290 nan 0.000 0.524 78 L N 2.436 123.581 121.223 -0.130 0.000 2.499 78 L HA 0.385 4.706 4.340 -0.031 0.000 0.273 78 L C 1.595 178.431 176.870 -0.057 0.000 1.195 78 L CA 0.317 55.062 54.840 -0.158 0.000 0.882 78 L CB 0.749 42.688 42.059 -0.200 0.000 1.133 78 L HN 0.530 nan 8.230 nan 0.000 0.483 79 S N 0.907 116.598 115.700 -0.015 0.000 2.624 79 S HA 0.082 4.534 4.470 -0.031 0.000 0.263 79 S C 0.651 175.282 174.600 0.052 0.000 1.287 79 S CA -0.784 57.431 58.200 0.023 0.000 0.990 79 S CB 1.177 64.404 63.200 0.045 0.000 0.950 79 S HN 0.588 nan 8.310 nan 0.000 0.561 80 D N 1.244 121.662 120.400 0.030 0.000 2.117 80 D HA -0.040 4.582 4.640 -0.031 0.000 0.197 80 D C 2.242 178.562 176.300 0.033 0.000 0.987 80 D CA 1.765 55.779 54.000 0.023 0.000 0.829 80 D CB -0.932 39.874 40.800 0.010 0.000 0.961 80 D HN 0.699 nan 8.370 nan 0.000 0.460 81 A N 0.264 123.113 122.820 0.048 0.000 1.908 81 A HA -0.208 4.093 4.320 -0.031 0.000 0.218 81 A C 2.154 179.769 177.584 0.052 0.000 1.181 81 A CA 1.150 53.214 52.037 0.045 0.000 0.627 81 A CB -1.034 18.001 19.000 0.058 0.000 0.818 81 A HN 0.247 nan 8.150 nan 0.000 0.445 82 F N 0.390 120.322 119.950 -0.031 0.000 2.113 82 F HA -0.128 4.381 4.527 -0.031 0.000 0.297 82 F C 2.315 178.082 175.800 -0.056 0.000 1.103 82 F CA 1.907 59.884 58.000 -0.038 0.000 1.248 82 F CB -0.123 38.841 39.000 -0.060 0.000 0.999 82 F HN 0.031 nan 8.300 nan 0.000 0.475 83 V N -0.878 119.078 119.914 0.069 0.000 2.515 83 V HA -0.255 3.847 4.120 -0.031 0.000 0.250 83 V C 2.323 178.380 176.094 -0.061 0.000 1.058 83 V CA 1.916 64.207 62.300 -0.016 0.000 1.064 83 V CB -0.889 30.933 31.823 -0.002 0.000 0.675 83 V HN 0.297 nan 8.190 nan 0.000 0.461 84 S N 0.821 116.491 115.700 -0.050 0.000 2.399 84 S HA -0.127 4.325 4.470 -0.031 0.000 0.231 84 S C 2.069 176.615 174.600 -0.091 0.000 1.022 84 S CA 1.344 59.511 58.200 -0.055 0.000 0.983 84 S CB -0.546 62.633 63.200 -0.034 0.000 0.803 84 S HN 0.701 nan 8.310 nan 0.000 0.480 85 G N 1.508 110.212 108.800 -0.161 0.000 2.403 85 G HA2 -0.073 3.869 3.960 -0.031 0.000 0.216 85 G HA3 -0.073 3.869 3.960 -0.031 0.000 0.216 85 G C 1.320 176.100 174.900 -0.200 0.000 1.154 85 G CA 0.409 45.386 45.100 -0.204 0.000 0.784 85 G HN 0.483 nan 8.290 nan 0.000 0.538 86 I N 0.069 120.501 120.570 -0.229 0.000 2.179 86 I HA -0.136 4.016 4.170 -0.031 0.000 0.242 86 I C 2.568 178.643 176.117 -0.070 0.000 1.088 86 I CA 0.648 61.872 61.300 -0.126 0.000 1.357 86 I CB -0.229 37.728 38.000 -0.072 0.000 1.051 86 I HN 0.165 nan 8.210 nan 0.000 0.409 87 L N 1.308 122.494 121.223 -0.061 0.000 2.042 87 L HA -0.249 4.073 4.340 -0.031 0.000 0.210 87 L C 2.161 179.006 176.870 -0.042 0.000 1.076 87 L CA 2.009 56.825 54.840 -0.039 0.000 0.749 87 L CB -0.911 41.130 42.059 -0.029 0.000 0.893 87 L HN 0.237 nan 8.230 nan 0.000 0.432 88 N N -0.578 118.091 118.700 -0.051 0.000 2.120 88 N HA -0.206 4.515 4.740 -0.031 0.000 0.188 88 N C 1.755 177.239 175.510 -0.044 0.000 1.024 88 N CA 1.482 54.506 53.050 -0.044 0.000 0.852 88 N CB -0.085 38.375 38.487 -0.046 0.000 1.003 88 N HN 0.372 nan 8.380 nan 0.000 0.424 89 E N 0.307 120.475 120.200 -0.054 0.000 2.077 89 E HA -0.120 4.211 4.350 -0.031 0.000 0.193 89 E C 2.170 178.741 176.600 -0.048 0.000 0.989 89 E CA 0.679 57.051 56.400 -0.046 0.000 0.800 89 E CB -0.276 29.397 29.700 -0.046 0.000 0.746 89 E HN 0.534 nan 8.360 nan 0.000 0.452 90 I N 1.080 121.620 120.570 -0.050 0.000 2.163 90 I HA -0.272 3.879 4.170 -0.031 0.000 0.243 90 I C 2.447 178.526 176.117 -0.064 0.000 1.085 90 I CA 1.153 62.416 61.300 -0.062 0.000 1.347 90 I CB -0.184 37.786 38.000 -0.049 0.000 1.044 90 I HN -0.034 nan 8.210 nan 0.000 0.408 91 K N 0.741 121.114 120.400 -0.045 0.000 2.148 91 K HA -0.043 4.259 4.320 -0.031 0.000 0.204 91 K C 2.174 178.755 176.600 -0.032 0.000 1.050 91 K CA 1.322 57.587 56.287 -0.037 0.000 0.942 91 K CB -0.264 32.221 32.500 -0.025 0.000 0.724 91 K HN 0.313 nan 8.250 nan 0.000 0.446 92 A N 1.560 124.361 122.820 -0.032 0.000 1.930 92 A HA -0.208 4.093 4.320 -0.031 0.000 0.217 92 A C 1.998 179.567 177.584 -0.024 0.000 1.175 92 A CA 1.931 53.953 52.037 -0.025 0.000 0.627 92 A CB -0.585 18.401 19.000 -0.024 0.000 0.815 92 A HN 0.371 nan 8.150 nan 0.000 0.443 93 N N 0.075 118.750 118.700 -0.041 0.000 2.188 93 N HA -0.133 4.589 4.740 -0.031 0.000 0.184 93 N C 1.135 176.626 175.510 -0.031 0.000 1.018 93 N CA 1.551 54.572 53.050 -0.048 0.000 0.858 93 N CB -0.229 38.202 38.487 -0.094 0.000 0.989 93 N HN 0.357 nan 8.380 nan 0.000 0.426 94 D N 0.308 120.674 120.400 -0.055 0.000 2.149 94 D HA -0.167 4.454 4.640 -0.031 0.000 0.198 94 D C 1.594 177.911 176.300 0.029 0.000 0.990 94 D CA 0.752 54.734 54.000 -0.030 0.000 0.839 94 D CB -0.262 40.506 40.800 -0.053 0.000 0.948 94 D HN 0.419 nan 8.370 nan 0.000 0.460 95 E N 0.725 120.931 120.200 0.010 0.000 2.150 95 E HA -0.101 4.230 4.350 -0.031 0.000 0.193 95 E C 2.039 178.646 176.600 0.012 0.000 0.985 95 E CA 0.446 56.852 56.400 0.009 0.000 0.814 95 E CB 0.241 29.939 29.700 -0.003 0.000 0.752 95 E HN 0.105 nan 8.360 nan 0.000 0.466 96 V N 0.216 120.146 119.914 0.026 0.000 2.446 96 V HA -0.178 3.924 4.120 -0.031 0.000 0.244 96 V C 2.191 178.313 176.094 0.047 0.000 1.039 96 V CA 1.483 63.797 62.300 0.022 0.000 1.045 96 V CB -0.741 31.100 31.823 0.030 0.000 0.681 96 V HN 0.264 nan 8.190 nan 0.000 0.459 97 Y N 1.971 122.255 120.300 -0.026 0.000 2.200 97 Y HA -0.159 4.377 4.550 -0.024 0.000 0.290 97 Y C 2.387 178.293 175.900 0.010 0.000 1.137 97 Y CA 1.809 59.938 58.100 0.048 0.000 1.163 97 Y CB -0.118 38.335 38.460 -0.013 0.000 0.988 97 Y HN 0.288 nan 8.280 nan 0.000 0.518 98 N N 0.317 119.096 118.700 0.132 0.000 2.453 98 N HA -0.110 4.611 4.740 -0.031 0.000 0.183 98 N C 1.409 176.882 175.510 -0.062 0.000 1.041 98 N CA 1.044 54.124 53.050 0.050 0.000 0.900 98 N CB -0.181 38.355 38.487 0.083 0.000 0.961 98 N HN 0.432 nan 8.380 nan 0.000 0.443 99 K N 0.226 120.560 120.400 -0.110 0.000 2.103 99 K HA 0.087 4.388 4.320 -0.031 0.000 0.204 99 K C 0.988 177.436 176.600 -0.253 0.000 1.052 99 K CA 0.870 57.069 56.287 -0.146 0.000 0.945 99 K CB 0.152 32.568 32.500 -0.139 0.000 0.722 99 K HN 0.308 nan 8.250 nan 0.000 0.443 100 N N -0.910 117.510 118.700 -0.465 0.000 2.516 100 N HA 0.007 4.729 4.740 -0.031 0.000 0.197 100 N C 0.618 175.672 175.510 -0.760 0.000 1.064 100 N CA 0.654 53.251 53.050 -0.754 0.000 0.866 100 N CB 0.446 38.145 38.487 -1.314 0.000 1.255 100 N HN 0.149 nan 8.380 nan 0.000 0.447 101 Y N 1.331 121.431 120.300 -0.333 0.000 2.660 101 Y HA 0.356 4.875 4.550 -0.050 0.000 0.254 101 Y C 0.426 176.107 175.900 -0.365 0.000 1.176 101 Y CA -0.793 57.048 58.100 -0.431 0.000 1.195 101 Y CB -0.029 37.972 38.460 -0.765 0.000 1.190 101 Y HN -0.202 nan 8.280 nan 0.000 0.535 102 K N 2.200 122.542 120.400 -0.096 0.000 2.489 102 K HA 0.009 4.310 4.320 -0.031 0.000 0.278 102 K C 0.086 176.791 176.600 0.175 0.000 1.000 102 K CA -0.101 56.260 56.287 0.124 0.000 1.012 102 K CB 0.478 33.043 32.500 0.109 0.000 0.903 102 K HN -0.079 nan 8.250 nan 0.000 0.485 103 K N 3.733 124.315 120.400 0.302 0.000 2.234 103 K HA 0.085 4.387 4.320 -0.031 0.000 0.277 103 K C -1.104 175.630 176.600 0.224 0.000 1.038 103 K CA -0.510 55.916 56.287 0.231 0.000 0.888 103 K CB 1.061 33.690 32.500 0.215 0.000 1.091 103 K HN 0.560 nan 8.250 nan 0.000 0.467 104 D N 3.275 123.762 120.400 0.144 0.000 2.488 104 D HA 0.001 4.623 4.640 -0.031 0.000 0.238 104 D C -0.459 175.921 176.300 0.134 0.000 1.138 104 D CA 1.119 55.190 54.000 0.118 0.000 0.873 104 D CB 0.440 41.285 40.800 0.076 0.000 1.183 104 D HN 0.754 nan 8.370 nan 0.000 0.458 105 D N 0.827 121.292 120.400 0.108 0.000 2.981 105 D HA -0.246 4.375 4.640 -0.031 0.000 0.223 105 D C -1.298 175.068 176.300 0.110 0.000 1.151 105 D CA 0.680 54.729 54.000 0.081 0.000 0.827 105 D CB -1.259 39.582 40.800 0.068 0.000 1.101 105 D HN 0.291 nan 8.370 nan 0.000 0.426 106 F N 0.291 120.237 119.950 -0.008 0.000 2.529 106 F HA 0.578 5.094 4.527 -0.020 0.000 0.320 106 F C -1.174 174.577 175.800 -0.081 0.000 1.118 106 F CA -0.931 57.024 58.000 -0.076 0.000 0.915 106 F CB 1.117 40.058 39.000 -0.099 0.000 1.161 106 F HN -0.136 nan 8.300 nan 0.000 0.445 107 L N 6.979 127.462 121.223 -1.233 0.000 2.313 107 L HA 0.366 4.688 4.340 -0.031 0.000 0.283 107 L C -0.166 176.133 176.870 -0.951 0.000 1.013 107 L CA -0.456 53.930 54.840 -0.758 0.000 0.816 107 L CB 1.554 43.347 42.059 -0.443 0.000 1.236 107 L HN 0.728 nan 8.230 nan 0.000 0.419 108 F N 0.248 120.030 119.950 -0.279 0.000 2.619 108 F HA 0.049 4.552 4.527 -0.039 0.000 0.293 108 F C 1.346 177.102 175.800 -0.074 0.000 1.119 108 F CA 0.163 58.114 58.000 -0.082 0.000 1.445 108 F CB 0.589 39.628 39.000 0.065 0.000 1.119 108 F HN 0.543 nan 8.300 nan 0.000 0.573 109 T N -1.966 112.641 114.554 0.088 0.000 2.841 109 T HA 0.636 4.968 4.350 -0.031 0.000 0.296 109 T C -0.882 173.837 174.700 0.031 0.000 1.166 109 T CA -0.816 61.334 62.100 0.083 0.000 1.007 109 T CB 2.673 71.600 68.868 0.098 0.000 1.253 109 T HN 0.097 nan 8.240 nan 0.000 0.511 110 N N -0.894 117.840 118.700 0.058 0.000 3.449 110 N HA 0.307 5.029 4.740 -0.031 0.000 0.312 110 N C -0.068 175.439 175.510 -0.005 0.000 1.582 110 N CA -0.645 52.410 53.050 0.008 0.000 0.850 110 N CB -0.181 38.297 38.487 -0.014 0.000 1.822 110 N HN 0.520 nan 8.380 nan 0.000 0.577 111 D N -0.273 120.103 120.400 -0.041 0.000 2.117 111 D HA -0.194 4.428 4.640 -0.031 0.000 0.197 111 D C 1.213 177.438 176.300 -0.125 0.000 0.987 111 D CA 1.500 55.461 54.000 -0.065 0.000 0.829 111 D CB 0.153 40.912 40.800 -0.068 0.000 0.961 111 D HN 0.648 nan 8.370 nan 0.000 0.460 112 Q N -0.649 119.020 119.800 -0.218 0.000 2.123 112 Q HA -0.101 4.221 4.340 -0.031 0.000 0.199 112 Q C -0.059 175.533 176.000 -0.680 0.000 0.966 112 Q CA 0.864 56.366 55.803 -0.503 0.000 0.845 112 Q CB 0.225 28.535 28.738 -0.713 0.000 0.907 112 Q HN 0.111 nan 8.270 nan 0.000 0.439 113 F N 0.535 120.492 119.950 0.011 0.000 2.550 113 F HA 0.336 4.844 4.527 -0.031 0.000 0.348 113 F C -1.956 173.857 175.800 0.022 0.000 1.219 113 F CA -2.384 55.636 58.000 0.034 0.000 1.203 113 F CB 1.658 40.676 39.000 0.030 0.000 1.436 113 F HN 0.066 nan 8.300 nan 0.000 0.541 114 P HA -0.038 nan 4.420 nan 0.000 0.236 114 P C 0.581 177.930 177.300 0.081 0.000 1.177 114 P CA 0.423 63.569 63.100 0.077 0.000 0.773 114 P CB 0.728 32.448 31.700 0.032 0.000 0.878 115 L N -0.784 120.502 121.223 0.105 0.000 3.823 115 L HA -0.190 4.132 4.340 -0.031 0.000 0.525 115 L C 0.946 177.844 176.870 0.046 0.000 1.247 115 L CA 0.992 55.881 54.840 0.080 0.000 0.776 115 L CB -2.001 40.106 42.059 0.080 0.000 1.443 115 L HN 0.050 nan 8.230 nan 0.000 0.831 116 K N -1.036 119.388 120.400 0.040 0.000 2.403 116 K HA 0.294 4.595 4.320 -0.031 0.000 0.199 116 K C 0.819 177.428 176.600 0.014 0.000 1.199 116 K CA 0.558 56.859 56.287 0.022 0.000 0.924 116 K CB 0.489 32.999 32.500 0.018 0.000 1.137 116 K HN 0.658 nan 8.250 nan 0.000 0.510 117 S N -0.700 115.011 115.700 0.018 0.000 2.704 117 S HA 0.294 4.746 4.470 -0.031 0.000 0.305 117 S C 1.162 175.767 174.600 0.008 0.000 1.107 117 S CA -0.872 57.334 58.200 0.010 0.000 0.993 117 S CB 1.006 64.212 63.200 0.010 0.000 1.110 117 S HN 0.136 nan 8.310 nan 0.000 0.534 118 L N 0.338 121.561 121.223 0.000 0.000 2.141 118 L HA -0.039 4.283 4.340 -0.031 0.000 0.209 118 L C 2.473 179.340 176.870 -0.004 0.000 1.094 118 L CA 1.102 55.939 54.840 -0.005 0.000 0.763 118 L CB -0.619 41.436 42.059 -0.008 0.000 0.908 118 L HN 0.650 nan 8.230 nan 0.000 0.437 119 E N 0.183 120.382 120.200 -0.001 0.000 2.150 119 E HA -0.169 4.162 4.350 -0.031 0.000 0.193 119 E C 1.762 178.366 176.600 0.007 0.000 0.985 119 E CA 0.877 57.275 56.400 -0.004 0.000 0.814 119 E CB -0.223 29.475 29.700 -0.003 0.000 0.752 119 E HN 0.446 nan 8.360 nan 0.000 0.466 120 D N 0.294 120.710 120.400 0.026 0.000 2.097 120 D HA -0.115 4.507 4.640 -0.031 0.000 0.195 120 D C 2.133 178.464 176.300 0.052 0.000 0.989 120 D CA 0.812 54.848 54.000 0.059 0.000 0.827 120 D CB -0.199 40.645 40.800 0.073 0.000 0.966 120 D HN 0.009 nan 8.370 nan 0.000 0.456 121 V N 1.318 121.249 119.914 0.029 0.000 2.287 121 V HA -0.276 3.826 4.120 -0.031 0.000 0.248 121 V C 2.516 178.612 176.094 0.003 0.000 1.053 121 V CA 1.770 64.082 62.300 0.021 0.000 1.027 121 V CB -0.423 31.404 31.823 0.006 0.000 0.646 121 V HN 0.143 nan 8.190 nan 0.000 0.447 122 R N -0.384 120.104 120.500 -0.020 0.000 2.073 122 R HA -0.230 4.092 4.340 -0.031 0.000 0.234 122 R C 2.462 178.718 176.300 -0.074 0.000 1.134 122 R CA 1.913 57.985 56.100 -0.046 0.000 0.952 122 R CB -0.458 29.812 30.300 -0.050 0.000 0.850 122 R HN 0.608 nan 8.270 nan 0.000 0.433 123 Q N 0.602 120.349 119.800 -0.088 0.000 2.061 123 Q HA -0.186 4.135 4.340 -0.031 0.000 0.204 123 Q C 2.017 177.852 176.000 -0.274 0.000 0.984 123 Q CA 1.401 57.080 55.803 -0.207 0.000 0.846 123 Q CB 0.115 28.781 28.738 -0.121 0.000 0.902 123 Q HN 0.241 nan 8.270 nan 0.000 0.421 124 I N 0.802 121.357 120.570 -0.025 0.000 2.202 124 I HA -0.262 3.889 4.170 -0.031 0.000 0.242 124 I C 2.378 178.547 176.117 0.087 0.000 1.091 124 I CA 1.187 62.563 61.300 0.125 0.000 1.368 124 I CB -1.061 37.017 38.000 0.131 0.000 1.058 124 I HN 0.337 nan 8.210 nan 0.000 0.410 125 I N 0.947 121.542 120.570 0.041 0.000 2.208 125 I HA -0.309 3.842 4.170 -0.031 0.000 0.245 125 I C 1.630 177.769 176.117 0.037 0.000 1.097 125 I CA 1.488 62.827 61.300 0.064 0.000 1.363 125 I CB -0.415 37.636 38.000 0.085 0.000 1.051 125 I HN 0.185 nan 8.210 nan 0.000 0.413 126 D N 0.114 120.487 120.400 -0.045 0.000 2.363 126 D HA -0.061 4.560 4.640 -0.031 0.000 0.226 126 D C 1.640 177.902 176.300 -0.064 0.000 1.020 126 D CA 0.678 54.636 54.000 -0.069 0.000 0.892 126 D CB -0.072 40.658 40.800 -0.116 0.000 0.900 126 D HN 0.235 nan 8.370 nan 0.000 0.531 127 F N 0.594 120.557 119.950 0.023 0.000 2.748 127 F HA 0.129 4.637 4.527 -0.030 0.000 0.299 127 F C 2.372 178.195 175.800 0.038 0.000 1.154 127 F CA 0.155 58.166 58.000 0.019 0.000 1.446 127 F CB -0.287 38.694 39.000 -0.032 0.000 1.112 127 F HN -0.037 nan 8.300 nan 0.000 0.584 128 G N -0.075 108.839 108.800 0.190 0.000 3.210 128 G HA2 -0.148 3.793 3.960 -0.031 0.000 0.220 128 G HA3 -0.148 3.793 3.960 -0.031 0.000 0.220 128 G C 1.068 176.049 174.900 0.136 0.000 1.200 128 G CA 0.108 45.294 45.100 0.143 0.000 0.834 128 G HN 0.353 nan 8.290 nan 0.000 0.524 129 N N -0.362 118.429 118.700 0.152 0.000 2.362 129 N HA 0.015 4.737 4.740 -0.031 0.000 0.204 129 N C 0.008 175.626 175.510 0.180 0.000 1.166 129 N CA -0.936 52.192 53.050 0.130 0.000 0.831 129 N CB -0.247 38.296 38.487 0.093 0.000 1.008 129 N HN 0.230 nan 8.380 nan 0.000 0.472 130 Y N 1.626 121.963 120.300 0.063 0.000 2.480 130 Y HA 0.102 4.634 4.550 -0.031 0.000 0.338 130 Y C 1.054 176.938 175.900 -0.027 0.000 1.220 130 Y CA -0.159 57.948 58.100 0.011 0.000 1.430 130 Y CB 0.913 39.370 38.460 -0.005 0.000 1.311 130 Y HN 0.056 nan 8.280 nan 0.000 0.575 131 E N 3.479 123.311 120.200 -0.614 0.000 2.476 131 E HA 0.218 4.549 4.350 -0.031 0.000 0.196 131 E C 1.082 177.211 176.600 -0.783 0.000 1.029 131 E CA 0.567 56.658 56.400 -0.515 0.000 0.896 131 E CB -0.217 29.295 29.700 -0.312 0.000 1.012 131 E HN 0.965 nan 8.360 nan 0.000 0.475 132 G N 0.786 108.659 108.800 -1.546 0.000 2.598 132 G HA2 -0.035 3.906 3.960 -0.031 0.000 0.244 132 G HA3 -0.035 3.906 3.960 -0.031 0.000 0.244 132 G C 0.381 174.792 174.900 -0.814 0.000 1.302 132 G CA -0.123 44.111 45.100 -1.443 0.000 0.903 132 G HN 0.784 nan 8.290 nan 0.000 0.575 133 G N -2.522 106.093 108.800 -0.309 0.000 2.347 133 G HA2 0.482 4.423 3.960 -0.031 0.000 0.341 133 G HA3 0.482 4.423 3.960 -0.031 0.000 0.341 133 G C 0.271 175.245 174.900 0.123 0.000 1.287 133 G CA 0.622 45.676 45.100 -0.077 0.000 0.984 133 G HN 1.765 nan 8.290 nan 0.000 0.526 134 R N 0.092 120.638 120.500 0.076 0.000 2.115 134 R HA 0.182 4.503 4.340 -0.031 0.000 0.226 134 R C 0.968 177.332 176.300 0.107 0.000 1.100 134 R CA 1.745 57.897 56.100 0.086 0.000 0.980 134 R CB -0.178 30.145 30.300 0.039 0.000 0.875 134 R HN 0.493 nan 8.270 nan 0.000 0.445 135 K N -0.314 120.156 120.400 0.116 0.000 2.203 135 K HA 0.526 4.828 4.320 -0.031 0.000 0.251 135 K C -0.384 176.308 176.600 0.154 0.000 0.944 135 K CA -0.206 56.144 56.287 0.104 0.000 0.829 135 K CB 1.778 34.320 32.500 0.071 0.000 1.125 135 K HN 0.320 nan 8.250 nan 0.000 0.430 136 G N 1.377 110.237 108.800 0.099 0.000 2.796 136 G HA2 -0.253 3.689 3.960 -0.031 0.000 0.571 136 G HA3 -0.253 3.689 3.960 -0.031 0.000 0.571 136 G C -1.005 173.958 174.900 0.104 0.000 1.370 136 G CA -0.683 44.473 45.100 0.093 0.000 0.856 136 G HN 0.658 nan 8.290 nan 0.000 0.538 137 R N -0.061 120.457 120.500 0.030 0.000 2.265 137 R HA 0.710 5.032 4.340 -0.031 0.000 0.319 137 R C -0.167 176.145 176.300 0.020 0.000 1.006 137 R CA -0.533 55.511 56.100 -0.093 0.000 0.880 137 R CB 0.264 30.461 30.300 -0.172 0.000 1.077 137 R HN 1.168 nan 8.270 nan 0.000 0.454 138 F N 1.238 121.088 119.950 -0.167 0.000 2.645 138 F HA 0.597 5.107 4.527 -0.029 0.000 0.310 138 F C -1.848 173.858 175.800 -0.157 0.000 1.102 138 F CA -1.646 56.304 58.000 -0.083 0.000 0.952 138 F CB 0.651 39.748 39.000 0.162 0.000 1.326 138 F HN 0.309 nan 8.300 nan 0.000 0.456 139 W N 0.991 122.385 121.300 0.157 0.000 2.375 139 W HA 0.619 5.258 4.660 -0.035 0.000 0.336 139 W C -0.663 176.011 176.519 0.259 0.000 1.160 139 W CA -0.681 56.707 57.345 0.072 0.000 1.266 139 W CB 1.562 31.052 29.460 0.051 0.000 1.195 139 W HN 0.818 nan 8.180 nan 0.000 0.599 140 C N 5.248 124.786 119.300 0.397 0.000 2.364 140 C HA 0.787 5.229 4.460 -0.031 0.000 0.324 140 C C -1.316 173.871 174.990 0.328 0.000 1.234 140 C CA -0.737 58.523 59.018 0.404 0.000 1.417 140 C CB -0.674 27.249 27.740 0.304 0.000 2.101 140 C HN 0.578 nan 8.230 nan 0.000 0.466 141 L N 5.887 127.275 121.223 0.275 0.000 2.409 141 L HA 0.683 5.004 4.340 -0.031 0.000 0.272 141 L C -1.118 175.766 176.870 0.023 0.000 0.980 141 L CA 0.326 55.259 54.840 0.155 0.000 0.826 141 L CB 1.725 43.842 42.059 0.097 0.000 1.268 141 L HN 0.715 nan 8.230 nan 0.000 0.407 142 D N 6.555 126.999 120.400 0.073 0.000 2.453 142 D HA 0.436 5.058 4.640 -0.031 0.000 0.238 142 D C -2.044 174.259 176.300 0.005 0.000 1.088 142 D CA -2.058 51.930 54.000 -0.019 0.000 0.854 142 D CB 2.240 43.172 40.800 0.221 0.000 1.076 142 D HN 0.363 nan 8.370 nan 0.000 0.533 143 P HA -0.012 nan 4.420 nan 0.000 0.216 143 P C 0.422 177.713 177.300 -0.014 0.000 1.153 143 P CA 0.735 63.811 63.100 -0.041 0.000 0.848 143 P CB 0.861 32.503 31.700 -0.097 0.000 0.787 144 I N 0.557 121.095 120.570 -0.052 0.000 2.493 144 I HA 0.239 4.391 4.170 -0.031 0.000 0.279 144 I C -0.229 175.934 176.117 0.078 0.000 1.045 144 I CA -0.701 60.593 61.300 -0.010 0.000 1.106 144 I CB 1.805 39.636 38.000 -0.281 0.000 1.216 144 I HN -0.152 nan 8.210 nan 0.000 0.459 145 D N 6.209 126.716 120.400 0.178 0.000 2.280 145 D HA 0.308 4.929 4.640 -0.031 0.000 0.243 145 D C 0.607 177.049 176.300 0.236 0.000 1.129 145 D CA 0.238 54.356 54.000 0.197 0.000 0.848 145 D CB 1.631 42.551 40.800 0.200 0.000 1.107 145 D HN 0.866 nan 8.370 nan 0.000 0.471 146 G N 3.303 112.233 108.800 0.216 0.000 2.414 146 G HA2 -0.233 3.708 3.960 -0.031 0.000 0.256 146 G HA3 -0.233 3.708 3.960 -0.031 0.000 0.256 146 G C 0.918 175.968 174.900 0.250 0.000 1.128 146 G CA 0.242 45.493 45.100 0.252 0.000 0.944 146 G HN 0.548 nan 8.290 nan 0.000 0.500 147 T N -0.027 114.634 114.554 0.178 0.000 2.833 147 T HA -0.062 4.270 4.350 -0.031 0.000 0.269 147 T C 2.449 177.276 174.700 0.213 0.000 1.054 147 T CA 1.637 63.826 62.100 0.148 0.000 1.135 147 T CB -0.088 68.822 68.868 0.071 0.000 0.869 147 T HN 0.602 nan 8.240 nan 0.000 0.466 148 K N 0.543 121.059 120.400 0.193 0.000 2.148 148 K HA 0.015 4.316 4.320 -0.031 0.000 0.204 148 K C 2.635 179.325 176.600 0.150 0.000 1.050 148 K CA 0.986 57.364 56.287 0.152 0.000 0.942 148 K CB -0.343 32.230 32.500 0.123 0.000 0.724 148 K HN 0.371 nan 8.250 nan 0.000 0.446 149 G N 1.231 110.152 108.800 0.200 0.000 2.421 149 G HA2 -0.276 3.665 3.960 -0.031 0.000 0.216 149 G HA3 -0.276 3.665 3.960 -0.031 0.000 0.216 149 G C 1.326 176.365 174.900 0.232 0.000 1.171 149 G CA 0.418 45.649 45.100 0.218 0.000 0.775 149 G HN 0.242 nan 8.290 nan 0.000 0.543 150 F N 1.302 121.290 119.950 0.064 0.000 2.091 150 F HA -0.042 4.466 4.527 -0.032 0.000 0.299 150 F C 2.342 178.087 175.800 -0.092 0.000 1.103 150 F CA 1.369 59.271 58.000 -0.163 0.000 1.228 150 F CB -0.224 38.526 39.000 -0.416 0.000 0.984 150 F HN 0.047 nan 8.300 nan 0.000 0.477 151 L N -0.342 120.873 121.223 -0.014 0.000 2.376 151 L HA -0.063 4.258 4.340 -0.031 0.000 0.219 151 L C 2.245 179.066 176.870 -0.081 0.000 1.133 151 L CA 0.752 55.534 54.840 -0.096 0.000 0.816 151 L CB -0.454 41.629 42.059 0.041 0.000 0.933 151 L HN 0.024 nan 8.230 nan 0.000 0.449 152 R N -0.052 120.434 120.500 -0.023 0.000 2.310 152 R HA 0.080 4.402 4.340 -0.031 0.000 0.202 152 R C 1.147 177.437 176.300 -0.018 0.000 0.933 152 R CA 0.546 56.642 56.100 -0.007 0.000 1.054 152 R CB 0.177 30.495 30.300 0.031 0.000 0.985 152 R HN 0.383 nan 8.270 nan 0.000 0.489 153 G N 1.230 109.992 108.800 -0.063 0.000 2.160 153 G HA2 -0.301 3.640 3.960 -0.031 0.000 0.251 153 G HA3 -0.301 3.640 3.960 -0.031 0.000 0.251 153 G C -0.069 174.870 174.900 0.064 0.000 1.008 153 G CA 0.738 45.811 45.100 -0.044 0.000 0.724 153 G HN 0.432 nan 8.290 nan 0.000 0.514 154 E N -1.033 119.241 120.200 0.123 0.000 2.875 154 E HA 0.480 4.812 4.350 -0.031 0.000 0.208 154 E C 0.167 176.941 176.600 0.291 0.000 0.712 154 E CA -0.968 55.536 56.400 0.174 0.000 1.321 154 E CB 0.233 30.014 29.700 0.134 0.000 1.796 154 E HN 0.147 nan 8.360 nan 0.000 0.410 155 Q N 0.503 120.463 119.800 0.266 0.000 2.354 155 Q HA 0.379 4.701 4.340 -0.031 0.000 0.244 155 Q C -0.672 175.581 176.000 0.422 0.000 0.969 155 Q CA 0.157 56.131 55.803 0.285 0.000 0.885 155 Q CB 0.618 29.468 28.738 0.188 0.000 1.241 155 Q HN 0.405 nan 8.270 nan 0.000 0.461 156 F N -2.112 117.955 119.950 0.195 0.000 2.773 156 F HA 0.825 5.335 4.527 -0.029 0.000 0.314 156 F C -1.846 174.057 175.800 0.171 0.000 1.160 156 F CA -1.359 56.757 58.000 0.193 0.000 0.920 156 F CB 0.852 40.007 39.000 0.257 0.000 1.323 156 F HN 0.522 nan 8.300 nan 0.000 0.457 157 A N 0.715 123.636 122.820 0.168 0.000 2.556 157 A HA 0.797 5.098 4.320 -0.031 0.000 0.294 157 A C -2.105 175.583 177.584 0.174 0.000 1.091 157 A CA -0.913 51.147 52.037 0.038 0.000 0.704 157 A CB 1.836 20.880 19.000 0.074 0.000 1.300 157 A HN 1.066 nan 8.150 nan 0.000 0.406 158 V N 0.796 120.792 119.914 0.137 0.000 2.313 158 V HA 0.378 4.479 4.120 -0.031 0.000 0.278 158 V C -0.662 175.520 176.094 0.146 0.000 1.017 158 V CA -0.413 61.981 62.300 0.157 0.000 0.823 158 V CB 0.473 32.393 31.823 0.162 0.000 1.010 158 V HN 0.911 nan 8.190 nan 0.000 0.443 159 C N 6.459 125.846 119.300 0.144 0.000 2.345 159 C HA 0.794 5.236 4.460 -0.031 0.000 0.323 159 C C -0.266 174.817 174.990 0.155 0.000 1.276 159 C CA -0.740 58.369 59.018 0.152 0.000 1.543 159 C CB 0.875 28.714 27.740 0.166 0.000 2.211 159 C HN 0.748 nan 8.230 nan 0.000 0.493 160 L N 3.378 124.695 121.223 0.158 0.000 2.408 160 L HA 0.948 5.270 4.340 -0.031 0.000 0.268 160 L C -0.316 176.659 176.870 0.176 0.000 0.986 160 L CA -0.033 54.922 54.840 0.192 0.000 0.820 160 L CB 1.626 43.805 42.059 0.200 0.000 1.303 160 L HN 0.881 nan 8.230 nan 0.000 0.411 161 A N 3.704 126.629 122.820 0.176 0.000 2.566 161 A HA 0.832 5.134 4.320 -0.031 0.000 0.292 161 A C -2.148 175.396 177.584 -0.067 0.000 1.112 161 A CA -0.559 51.489 52.037 0.019 0.000 0.707 161 A CB 1.605 20.543 19.000 -0.104 0.000 1.302 161 A HN 0.719 nan 8.150 nan 0.000 0.409 162 L N 1.020 122.030 121.223 -0.355 0.000 2.333 162 L HA 0.725 5.047 4.340 -0.031 0.000 0.280 162 L C -1.163 175.341 176.870 -0.610 0.000 1.004 162 L CA -0.224 54.190 54.840 -0.710 0.000 0.820 162 L CB 1.004 42.467 42.059 -0.993 0.000 1.247 162 L HN 0.585 nan 8.230 nan 0.000 0.416 163 I N 5.224 125.336 120.570 -0.764 0.000 2.441 163 I HA 0.548 4.699 4.170 -0.031 0.000 0.295 163 I C -0.950 174.810 176.117 -0.596 0.000 0.994 163 I CA -0.822 60.053 61.300 -0.708 0.000 1.144 163 I CB 2.004 39.423 38.000 -0.969 0.000 1.314 163 I HN 0.245 nan 8.210 nan 0.000 0.445 164 V N 4.700 124.405 119.914 -0.349 0.000 2.525 164 V HA 0.277 4.378 4.120 -0.031 0.000 0.299 164 V C -0.592 175.436 176.094 -0.111 0.000 1.034 164 V CA -0.634 61.536 62.300 -0.216 0.000 0.863 164 V CB 1.547 33.242 31.823 -0.213 0.000 0.999 164 V HN 0.824 nan 8.190 nan 0.000 0.423 165 D N 4.119 124.502 120.400 -0.029 0.000 2.708 165 D HA -0.188 4.434 4.640 -0.031 0.000 0.236 165 D C 1.354 177.666 176.300 0.020 0.000 1.146 165 D CA 1.827 55.834 54.000 0.011 0.000 0.662 165 D CB -1.031 39.761 40.800 -0.014 0.000 1.059 165 D HN 1.501 nan 8.370 nan 0.000 0.428 166 G N -2.213 106.621 108.800 0.058 0.000 2.168 166 G HA2 -0.303 3.639 3.960 -0.031 0.000 0.263 166 G HA3 -0.303 3.639 3.960 -0.031 0.000 0.263 166 G C 0.354 175.289 174.900 0.058 0.000 0.977 166 G CA 0.443 45.600 45.100 0.095 0.000 0.659 166 G HN 0.648 nan 8.290 nan 0.000 0.533 167 V N 0.863 120.755 119.914 -0.037 0.000 2.495 167 V HA 0.557 4.659 4.120 -0.031 0.000 0.298 167 V C 0.753 176.731 176.094 -0.193 0.000 1.031 167 V CA -0.899 61.355 62.300 -0.076 0.000 0.871 167 V CB 2.023 33.792 31.823 -0.090 0.000 0.988 167 V HN 0.264 nan 8.190 nan 0.000 0.432 168 V N 5.240 124.994 119.914 -0.265 0.000 2.479 168 V HA 0.117 4.218 4.120 -0.031 0.000 0.281 168 V C 0.920 176.844 176.094 -0.283 0.000 1.031 168 V CA -0.004 62.077 62.300 -0.365 0.000 1.038 168 V CB 0.982 32.507 31.823 -0.496 0.000 0.981 168 V HN 0.923 nan 8.190 nan 0.000 0.478 169 Q N 3.518 123.143 119.800 -0.290 0.000 2.391 169 Q HA 0.365 4.687 4.340 -0.031 0.000 0.211 169 Q C 0.087 175.962 176.000 -0.209 0.000 0.908 169 Q CA 0.454 56.115 55.803 -0.237 0.000 0.920 169 Q CB 1.099 29.685 28.738 -0.252 0.000 1.056 169 Q HN 0.719 nan 8.270 nan 0.000 0.523 170 L N -0.592 120.492 121.223 -0.231 0.000 2.513 170 L HA 0.726 5.048 4.340 -0.031 0.000 0.261 170 L C -1.391 175.400 176.870 -0.131 0.000 0.945 170 L CA -0.593 54.146 54.840 -0.167 0.000 0.848 170 L CB 2.155 44.098 42.059 -0.194 0.000 1.334 170 L HN 0.054 nan 8.230 nan 0.000 0.407 171 G N 1.923 110.680 108.800 -0.070 0.000 2.612 171 G HA2 0.632 4.574 3.960 -0.031 0.000 0.298 171 G HA3 0.632 4.574 3.960 -0.031 0.000 0.298 171 G C -2.082 172.841 174.900 0.039 0.000 1.336 171 G CA -0.543 44.541 45.100 -0.026 0.000 0.953 171 G HN 0.738 nan 8.290 nan 0.000 0.482 172 C N 2.104 121.458 119.300 0.090 0.000 2.716 172 C HA 0.697 5.139 4.460 -0.031 0.000 0.366 172 C C -0.991 174.100 174.990 0.169 0.000 1.073 172 C CA -0.672 58.429 59.018 0.138 0.000 1.260 172 C CB -0.546 27.276 27.740 0.135 0.000 1.755 172 C HN 0.602 nan 8.230 nan 0.000 0.475 173 I N 5.450 126.153 120.570 0.222 0.000 2.410 173 I HA 0.483 4.635 4.170 -0.031 0.000 0.286 173 I C 0.793 177.084 176.117 0.290 0.000 1.009 173 I CA -0.147 61.284 61.300 0.219 0.000 1.111 173 I CB 1.791 39.893 38.000 0.170 0.000 1.262 173 I HN 0.820 nan 8.210 nan 0.000 0.443 174 G N 4.824 113.757 108.800 0.222 0.000 2.338 174 G HA2 0.442 4.383 3.960 -0.031 0.000 0.298 174 G HA3 0.442 4.383 3.960 -0.031 0.000 0.298 174 G C -0.703 174.278 174.900 0.135 0.000 1.140 174 G CA -0.171 45.056 45.100 0.212 0.000 0.860 174 G HN 0.693 nan 8.290 nan 0.000 0.470 175 C N 4.562 123.967 119.300 0.175 0.000 2.409 175 C HA 0.324 4.766 4.460 -0.031 0.000 0.297 175 C C -1.334 173.661 174.990 0.008 0.000 1.083 175 C CA -1.058 57.982 59.018 0.036 0.000 1.515 175 C CB 1.521 29.366 27.740 0.174 0.000 1.869 175 C HN 0.615 nan 8.230 nan 0.000 0.413 176 P HA -0.034 nan 4.420 nan 0.000 0.229 176 P C 1.043 178.381 177.300 0.064 0.000 1.160 176 P CA 1.284 64.378 63.100 -0.010 0.000 0.777 176 P CB 0.204 31.937 31.700 0.055 0.000 0.814 177 N N -1.133 117.571 118.700 0.007 0.000 2.187 177 N HA 0.082 4.804 4.740 -0.031 0.000 0.212 177 N C -0.284 175.340 175.510 0.191 0.000 1.152 177 N CA -0.288 52.849 53.050 0.145 0.000 0.872 177 N CB -0.099 38.507 38.487 0.199 0.000 1.025 177 N HN 0.030 nan 8.380 nan 0.000 0.514 178 L N 1.914 123.269 121.223 0.220 0.000 2.456 178 L HA 0.226 4.547 4.340 -0.031 0.000 0.277 178 L C -0.705 176.404 176.870 0.398 0.000 1.124 178 L CA 0.035 55.056 54.840 0.301 0.000 0.880 178 L CB 0.458 42.700 42.059 0.305 0.000 1.192 178 L HN -0.210 nan 8.230 nan 0.000 0.463 179 V N 7.431 127.546 119.914 0.334 0.000 2.328 179 V HA 0.157 4.258 4.120 -0.031 0.000 0.278 179 V C 1.245 177.488 176.094 0.249 0.000 1.021 179 V CA -0.451 62.018 62.300 0.282 0.000 0.838 179 V CB 1.273 33.224 31.823 0.212 0.000 0.999 179 V HN 0.778 nan 8.190 nan 0.000 0.447 180 L N 3.246 124.577 121.223 0.182 0.000 2.275 180 L HA -0.108 4.214 4.340 -0.031 0.000 0.215 180 L C 2.513 179.465 176.870 0.138 0.000 1.119 180 L CA 1.405 56.339 54.840 0.156 0.000 0.790 180 L CB -0.342 41.716 42.059 -0.001 0.000 0.919 180 L HN 0.876 nan 8.230 nan 0.000 0.443 181 S N -1.630 114.105 115.700 0.059 0.000 2.447 181 S HA -0.131 4.321 4.470 -0.031 0.000 0.233 181 S C 2.056 176.648 174.600 -0.012 0.000 1.006 181 S CA 1.128 59.343 58.200 0.025 0.000 0.957 181 S CB -0.259 62.948 63.200 0.012 0.000 0.773 181 S HN 0.317 nan 8.310 nan 0.000 0.507 182 S N 0.940 116.604 115.700 -0.059 0.000 2.399 182 S HA 0.050 4.502 4.470 -0.031 0.000 0.231 182 S C 0.931 175.229 174.600 -0.503 0.000 1.022 182 S CA 1.135 59.160 58.200 -0.292 0.000 0.983 182 S CB -0.358 62.592 63.200 -0.417 0.000 0.803 182 S HN 0.692 nan 8.310 nan 0.000 0.480 183 Y N 0.245 120.546 120.300 0.001 0.000 3.341 183 Y HA 0.458 4.989 4.550 -0.032 0.000 0.398 183 Y C 2.399 178.292 175.900 -0.011 0.000 0.968 183 Y CA 0.499 58.592 58.100 -0.012 0.000 1.602 183 Y CB -0.655 37.789 38.460 -0.027 0.000 1.423 183 Y HN 0.137 nan 8.280 nan 0.000 0.631 184 G N -1.195 107.685 108.800 0.134 0.000 3.342 184 G HA2 0.487 4.429 3.960 -0.031 0.000 0.252 184 G HA3 0.487 4.429 3.960 -0.031 0.000 0.252 184 G C 0.044 174.971 174.900 0.046 0.000 1.011 184 G CA 0.511 45.645 45.100 0.058 0.000 0.869 184 G HN 0.567 nan 8.290 nan 0.000 0.514 185 A N -0.032 122.823 122.820 0.058 0.000 2.247 185 A HA 0.761 5.062 4.320 -0.031 0.000 0.313 185 A C 0.027 177.630 177.584 0.031 0.000 1.109 185 A CA -0.470 51.589 52.037 0.037 0.000 0.890 185 A CB 0.624 19.637 19.000 0.022 0.000 1.239 185 A HN 0.259 nan 8.150 nan 0.000 0.506 186 Q N 0.367 120.184 119.800 0.029 0.000 2.259 186 Q HA 0.289 4.610 4.340 -0.031 0.000 0.246 186 Q C -1.158 174.861 176.000 0.031 0.000 0.920 186 Q CA -0.420 55.401 55.803 0.029 0.000 0.895 186 Q CB 1.050 29.812 28.738 0.040 0.000 1.220 186 Q HN 0.616 nan 8.270 nan 0.000 0.439 187 D N 1.736 122.134 120.400 -0.002 0.000 2.163 187 D HA 0.342 4.964 4.640 -0.031 0.000 0.248 187 D C -0.388 175.962 176.300 0.083 0.000 1.035 187 D CA -0.302 53.681 54.000 -0.029 0.000 0.872 187 D CB 1.388 41.872 40.800 -0.526 0.000 1.183 187 D HN 0.294 nan 8.370 nan 0.000 0.445 188 L N 1.328 122.672 121.223 0.203 0.000 2.399 188 L HA 0.252 4.574 4.340 -0.031 0.000 0.266 188 L C 0.924 177.866 176.870 0.120 0.000 1.114 188 L CA -0.924 53.992 54.840 0.125 0.000 0.804 188 L CB 0.638 42.740 42.059 0.073 0.000 1.146 188 L HN 0.218 nan 8.230 nan 0.000 0.451 189 K N 0.961 121.384 120.400 0.039 0.000 2.473 189 K HA 0.133 4.435 4.320 -0.031 0.000 0.277 189 K C 0.743 177.304 176.600 -0.065 0.000 1.052 189 K CA 0.559 56.848 56.287 0.004 0.000 1.114 189 K CB -0.213 32.271 32.500 -0.027 0.000 0.869 189 K HN 0.891 nan 8.250 nan 0.000 0.481 190 G N 2.751 111.499 108.800 -0.087 0.000 2.176 190 G HA2 -0.342 3.599 3.960 -0.031 0.000 0.232 190 G HA3 -0.342 3.599 3.960 -0.031 0.000 0.232 190 G C 0.618 175.336 174.900 -0.302 0.000 0.986 190 G CA 0.569 45.563 45.100 -0.177 0.000 0.643 190 G HN 1.071 nan 8.290 nan 0.000 0.522 191 H N 0.386 119.272 119.070 -0.308 0.000 2.491 191 H HA 0.234 4.769 4.556 -0.034 0.000 0.290 191 H C 1.969 177.132 175.328 -0.276 0.000 1.050 191 H CA 1.838 57.589 56.048 -0.496 0.000 1.309 191 H CB -0.062 29.388 29.762 -0.520 0.000 1.392 191 H HN 0.461 nan 8.280 nan 0.000 0.554 192 E N 0.921 120.544 120.200 -0.961 0.000 2.152 192 E HA -0.131 4.201 4.350 -0.031 0.000 0.192 192 E C 2.335 178.821 176.600 -0.191 0.000 0.983 192 E CA 1.241 57.278 56.400 -0.604 0.000 0.818 192 E CB -0.145 29.291 29.700 -0.440 0.000 0.758 192 E HN 0.694 nan 8.360 nan 0.000 0.467 193 S N 0.717 116.350 115.700 -0.111 0.000 2.357 193 S HA -0.103 4.348 4.470 -0.031 0.000 0.221 193 S C 0.982 175.752 174.600 0.283 0.000 1.031 193 S CA 0.981 59.254 58.200 0.122 0.000 0.982 193 S CB -0.424 62.931 63.200 0.259 0.000 0.853 193 S HN 0.450 nan 8.310 nan 0.000 0.458 194 F N -0.382 119.492 119.950 -0.126 0.000 2.481 194 F HA 0.725 5.234 4.527 -0.030 0.000 0.386 194 F C 0.633 176.384 175.800 -0.082 0.000 1.454 194 F CA -1.277 56.682 58.000 -0.067 0.000 1.092 194 F CB -0.158 38.813 39.000 -0.049 0.000 1.346 194 F HN 0.489 nan 8.300 nan 0.000 0.511 195 G N 1.024 109.726 108.800 -0.163 0.000 2.528 195 G HA2 -0.245 3.696 3.960 -0.031 0.000 0.262 195 G HA3 -0.245 3.696 3.960 -0.031 0.000 0.262 195 G C -1.083 173.546 174.900 -0.451 0.000 1.200 195 G CA 0.212 45.206 45.100 -0.176 0.000 0.951 195 G HN 0.509 nan 8.290 nan 0.000 0.566 196 Y N -0.613 119.699 120.300 0.020 0.000 2.536 196 Y HA 0.744 5.274 4.550 -0.032 0.000 0.347 196 Y C 0.634 176.558 175.900 0.041 0.000 1.000 196 Y CA -0.840 57.246 58.100 -0.023 0.000 1.051 196 Y CB 1.842 40.360 38.460 0.098 0.000 1.259 196 Y HN 0.558 nan 8.280 nan 0.000 0.468 197 I N 2.785 123.426 120.570 0.118 0.000 2.433 197 I HA 0.364 4.515 4.170 -0.031 0.000 0.292 197 I C -1.276 174.978 176.117 0.228 0.000 1.001 197 I CA -0.533 60.920 61.300 0.256 0.000 1.119 197 I CB 1.107 39.282 38.000 0.292 0.000 1.289 197 I HN 0.349 nan 8.210 nan 0.000 0.438 198 F N 5.402 125.563 119.950 0.351 0.000 2.480 198 F HA 0.710 5.227 4.527 -0.017 0.000 0.329 198 F C 0.294 176.233 175.800 0.232 0.000 1.091 198 F CA -0.596 57.601 58.000 0.328 0.000 0.972 198 F CB 1.611 40.715 39.000 0.174 0.000 1.150 198 F HN 0.406 nan 8.300 nan 0.000 0.467 199 R N 1.534 122.230 120.500 0.326 0.000 2.710 199 R HA 0.971 5.292 4.340 -0.031 0.000 0.270 199 R C -2.222 174.145 176.300 0.112 0.000 1.021 199 R CA -1.240 54.938 56.100 0.130 0.000 0.889 199 R CB 1.941 32.201 30.300 -0.067 0.000 1.243 199 R HN 0.831 nan 8.270 nan 0.000 0.464 200 A N 1.246 124.093 122.820 0.046 0.000 2.594 200 A HA 0.581 4.882 4.320 -0.031 0.000 0.296 200 A C -1.628 175.948 177.584 -0.012 0.000 1.061 200 A CA -0.684 51.383 52.037 0.049 0.000 0.689 200 A CB 2.182 21.203 19.000 0.035 0.000 1.280 200 A HN 0.377 nan 8.150 nan 0.000 0.406 201 V N 1.580 121.491 119.914 -0.004 0.000 2.555 201 V HA 0.564 4.665 4.120 -0.031 0.000 0.302 201 V C 0.507 176.585 176.094 -0.026 0.000 1.038 201 V CA -0.758 61.516 62.300 -0.044 0.000 0.887 201 V CB 1.694 33.483 31.823 -0.057 0.000 0.991 201 V HN 1.048 nan 8.190 nan 0.000 0.434 202 R N 2.942 123.406 120.500 -0.061 0.000 2.502 202 R HA 0.384 4.706 4.340 -0.031 0.000 0.292 202 R C 1.181 177.471 176.300 -0.017 0.000 0.998 202 R CA 1.545 57.616 56.100 -0.050 0.000 1.056 202 R CB -0.148 30.087 30.300 -0.110 0.000 0.939 202 R HN 1.229 nan 8.270 nan 0.000 0.411 203 G N 3.255 112.072 108.800 0.029 0.000 2.199 203 G HA2 -0.261 3.680 3.960 -0.031 0.000 0.254 203 G HA3 -0.261 3.680 3.960 -0.031 0.000 0.254 203 G C 0.359 175.287 174.900 0.047 0.000 0.982 203 G CA 0.338 45.459 45.100 0.036 0.000 0.632 203 G HN 0.543 nan 8.290 nan 0.000 0.529 204 L N 0.453 121.711 121.223 0.060 0.000 2.906 204 L HA 0.545 4.866 4.340 -0.031 0.000 0.255 204 L C 1.321 178.308 176.870 0.195 0.000 1.166 204 L CA 0.247 55.147 54.840 0.100 0.000 0.977 204 L CB 0.330 42.427 42.059 0.064 0.000 1.313 204 L HN 1.168 nan 8.230 nan 0.000 0.549 205 G N 0.953 109.828 108.800 0.124 0.000 2.707 205 G HA2 0.084 4.026 3.960 -0.031 0.000 0.686 205 G HA3 0.084 4.026 3.960 -0.031 0.000 0.686 205 G C -0.763 174.151 174.900 0.025 0.000 1.315 205 G CA -0.433 44.688 45.100 0.035 0.000 0.832 205 G HN 0.330 nan 8.290 nan 0.000 0.573 206 A N -0.009 122.670 122.820 -0.236 0.000 2.342 206 A HA 0.988 5.289 4.320 -0.031 0.000 0.323 206 A C -0.736 176.631 177.584 -0.362 0.000 1.125 206 A CA -0.437 51.528 52.037 -0.121 0.000 0.785 206 A CB 0.976 19.920 19.000 -0.093 0.000 1.221 206 A HN 1.464 nan 8.150 nan 0.000 0.463 207 F N 0.455 120.497 119.950 0.152 0.000 2.626 207 F HA 0.678 5.193 4.527 -0.019 0.000 0.311 207 F C -0.393 175.671 175.800 0.440 0.000 1.088 207 F CA -0.510 57.658 58.000 0.281 0.000 0.949 207 F CB 1.983 41.133 39.000 0.250 0.000 1.322 207 F HN 0.713 nan 8.300 nan 0.000 0.461 208 Y N -0.609 119.927 120.300 0.394 0.000 2.644 208 Y HA 0.853 5.395 4.550 -0.014 0.000 0.338 208 Y C -1.106 174.788 175.900 -0.009 0.000 1.119 208 Y CA -2.269 55.871 58.100 0.067 0.000 1.060 208 Y CB 1.644 39.673 38.460 -0.719 0.000 1.294 208 Y HN 0.604 nan 8.280 nan 0.000 0.472 209 S N 1.353 116.763 115.700 -0.483 0.000 2.543 209 S HA 0.611 5.063 4.470 -0.031 0.000 0.274 209 S C -3.292 171.005 174.600 -0.506 0.000 1.149 209 S CA -1.330 56.399 58.200 -0.786 0.000 0.866 209 S CB 1.497 63.789 63.200 -1.513 0.000 1.111 209 S HN 0.530 nan 8.310 nan 0.000 0.457 210 P HA 0.124 nan 4.420 nan 0.000 0.263 210 P C 0.353 177.298 177.300 -0.593 0.000 1.175 210 P CA 0.207 62.960 63.100 -0.579 0.000 0.761 210 P CB 0.383 31.785 31.700 -0.496 0.000 0.794 211 S N 1.810 117.097 115.700 -0.688 0.000 2.383 211 S HA -0.174 4.277 4.470 -0.031 0.000 0.229 211 S C 1.876 175.895 174.600 -0.968 0.000 1.030 211 S CA 1.899 59.624 58.200 -0.792 0.000 1.002 211 S CB -0.879 61.664 63.200 -1.094 0.000 0.829 211 S HN 0.703 nan 8.310 nan 0.000 0.467 212 S N 1.136 116.149 115.700 -1.145 0.000 2.447 212 S HA -0.128 4.324 4.470 -0.031 0.000 0.233 212 S C 1.436 175.859 174.600 -0.295 0.000 1.006 212 S CA 1.169 58.945 58.200 -0.706 0.000 0.957 212 S CB -0.209 62.757 63.200 -0.391 0.000 0.773 212 S HN 0.526 nan 8.310 nan 0.000 0.507 213 D N 1.813 121.998 120.400 -0.358 0.000 2.458 213 D HA 0.240 4.862 4.640 -0.031 0.000 0.252 213 D C 1.298 177.417 176.300 -0.302 0.000 1.221 213 D CA 1.498 55.325 54.000 -0.289 0.000 0.985 213 D CB -0.287 40.295 40.800 -0.363 0.000 1.050 213 D HN 0.600 nan 8.370 nan 0.000 0.411 214 A N -0.186 122.324 122.820 -0.517 0.000 2.860 214 A HA -0.200 4.101 4.320 -0.031 0.000 0.267 214 A C 1.108 178.550 177.584 -0.237 0.000 1.421 214 A CA 1.664 53.404 52.037 -0.495 0.000 0.831 214 A CB -1.767 17.198 19.000 -0.057 0.000 1.041 214 A HN 0.511 nan 8.150 nan 0.000 0.623 215 E N -1.197 118.760 120.200 -0.405 0.000 2.406 215 E HA 0.139 4.470 4.350 -0.031 0.000 0.204 215 E C 0.689 177.144 176.600 -0.242 0.000 0.820 215 E CA 0.763 57.085 56.400 -0.130 0.000 1.136 215 E CB 0.134 29.788 29.700 -0.077 0.000 1.129 215 E HN 0.605 nan 8.360 nan 0.000 0.530 216 S N 0.736 116.178 115.700 -0.429 0.000 2.430 216 S HA 0.294 4.746 4.470 -0.031 0.000 0.289 216 S C -1.218 173.047 174.600 -0.559 0.000 1.143 216 S CA -0.536 57.472 58.200 -0.320 0.000 1.067 216 S CB -0.010 63.057 63.200 -0.222 0.000 0.964 216 S HN 0.053 nan 8.310 nan 0.000 0.485 217 W N 3.009 124.262 121.300 -0.077 0.000 2.478 217 W HA 0.405 5.051 4.660 -0.023 0.000 0.318 217 W C 0.051 176.647 176.519 0.129 0.000 1.062 217 W CA -0.672 56.657 57.345 -0.026 0.000 1.210 217 W CB 1.647 31.030 29.460 -0.129 0.000 1.325 217 W HN 0.361 nan 8.180 nan 0.000 0.496 218 T N 3.614 118.379 114.554 0.351 0.000 2.758 218 T HA 0.227 4.559 4.350 -0.031 0.000 0.285 218 T C -0.153 174.831 174.700 0.473 0.000 0.981 218 T CA -0.873 61.425 62.100 0.329 0.000 0.965 218 T CB 0.867 69.789 68.868 0.089 0.000 0.927 218 T HN 0.208 nan 8.240 nan 0.000 0.448 219 K N 3.774 124.344 120.400 0.283 0.000 2.382 219 K HA 0.398 4.699 4.320 -0.031 0.000 0.275 219 K C 0.052 176.612 176.600 -0.066 0.000 1.009 219 K CA -0.343 55.803 56.287 -0.235 0.000 0.970 219 K CB 0.314 32.642 32.500 -0.287 0.000 0.934 219 K HN 0.656 nan 8.250 nan 0.000 0.479 220 I N -0.218 120.260 120.570 -0.154 0.000 2.846 220 I HA 0.535 4.686 4.170 -0.031 0.000 0.307 220 I C -0.886 175.201 176.117 -0.050 0.000 1.053 220 I CA -0.915 60.346 61.300 -0.065 0.000 1.050 220 I CB 2.101 40.050 38.000 -0.085 0.000 1.239 220 I HN 0.599 nan 8.210 nan 0.000 0.439 221 H N 2.591 121.582 119.070 -0.132 0.000 3.079 221 H HA 0.390 4.926 4.556 -0.032 0.000 0.356 221 H C -1.192 174.046 175.328 -0.149 0.000 1.221 221 H CA -0.400 55.566 56.048 -0.137 0.000 1.185 221 H CB 2.593 32.288 29.762 -0.113 0.000 1.882 221 H HN 0.743 nan 8.280 nan 0.000 0.543 222 V N 2.271 121.975 119.914 -0.350 0.000 3.139 222 V HA 0.285 4.386 4.120 -0.031 0.000 0.307 222 V C 0.749 176.794 176.094 -0.082 0.000 1.095 222 V CA -0.402 61.763 62.300 -0.225 0.000 1.160 222 V CB 0.245 31.864 31.823 -0.340 0.000 1.003 222 V HN 0.808 nan 8.190 nan 0.000 0.489 223 R N 1.434 121.853 120.500 -0.136 0.000 2.549 223 R HA 0.567 4.889 4.340 -0.031 0.000 0.259 223 R C -0.919 175.252 176.300 -0.216 0.000 1.095 223 R CA -0.700 55.343 56.100 -0.096 0.000 1.148 223 R CB 0.569 30.845 30.300 -0.040 0.000 1.181 223 R HN 0.886 nan 8.270 nan 0.000 0.571 224 H N -0.005 119.082 119.070 0.027 0.000 2.761 224 H HA 0.325 4.863 4.556 -0.030 0.000 0.263 224 H C -0.841 174.492 175.328 0.010 0.000 1.292 224 H CA -0.443 55.617 56.048 0.021 0.000 1.540 224 H CB 0.932 30.706 29.762 0.021 0.000 1.569 224 H HN 0.242 nan 8.280 nan 0.000 0.510 225 L N 1.861 123.150 121.223 0.110 0.000 2.421 225 L HA 0.280 4.602 4.340 -0.031 0.000 0.263 225 L C 1.472 178.383 176.870 0.068 0.000 1.122 225 L CA -0.195 54.685 54.840 0.067 0.000 0.804 225 L CB 1.599 43.679 42.059 0.035 0.000 1.150 225 L HN 0.520 nan 8.230 nan 0.000 0.457 226 K N -0.031 120.394 120.400 0.043 0.000 2.244 226 K HA 0.049 4.350 4.320 -0.031 0.000 0.200 226 K C 0.295 176.909 176.600 0.024 0.000 1.052 226 K CA 0.231 56.537 56.287 0.032 0.000 0.980 226 K CB 0.487 32.998 32.500 0.019 0.000 0.838 226 K HN 0.552 nan 8.250 nan 0.000 0.481 227 D N 0.514 120.925 120.400 0.019 0.000 2.233 227 D HA 0.001 4.623 4.640 -0.031 0.000 0.240 227 D C 0.637 176.944 176.300 0.012 0.000 1.074 227 D CA -0.008 53.999 54.000 0.013 0.000 0.838 227 D CB 2.012 42.817 40.800 0.009 0.000 1.124 227 D HN 0.279 nan 8.370 nan 0.000 0.475 228 T N 1.196 115.755 114.554 0.009 0.000 2.881 228 T HA -0.236 4.096 4.350 -0.031 0.000 0.270 228 T C 1.661 176.361 174.700 0.000 0.000 1.068 228 T CA 1.054 63.157 62.100 0.004 0.000 1.131 228 T CB -0.106 68.762 68.868 -0.000 0.000 0.871 228 T HN 0.560 nan 8.240 nan 0.000 0.479 229 K N 1.084 121.485 120.400 0.002 0.000 2.280 229 K HA -0.123 4.178 4.320 -0.031 0.000 0.202 229 K C 1.056 177.657 176.600 0.001 0.000 1.047 229 K CA 1.640 57.927 56.287 0.000 0.000 0.942 229 K CB -0.154 32.346 32.500 0.001 0.000 0.739 229 K HN 0.264 nan 8.250 nan 0.000 0.457 230 D N 0.538 120.939 120.400 0.003 0.000 2.350 230 D HA 0.113 4.735 4.640 -0.031 0.000 0.213 230 D C 0.601 176.901 176.300 0.001 0.000 1.031 230 D CA 0.323 54.325 54.000 0.003 0.000 0.861 230 D CB 0.136 40.940 40.800 0.007 0.000 0.926 230 D HN 0.290 nan 8.370 nan 0.000 0.520 231 M N 0.469 120.068 119.600 -0.002 0.000 2.202 231 M HA 0.297 4.759 4.480 -0.031 0.000 0.316 231 M C 0.241 176.532 176.300 -0.015 0.000 1.138 231 M CA 0.085 55.381 55.300 -0.007 0.000 1.151 231 M CB 1.519 34.115 32.600 -0.007 0.000 1.422 231 M HN -0.302 nan 8.290 nan 0.000 0.471 232 I N 0.882 121.438 120.570 -0.023 0.000 2.436 232 I HA 0.303 4.455 4.170 -0.031 0.000 0.289 232 I C 0.168 176.251 176.117 -0.057 0.000 1.010 232 I CA -0.740 60.540 61.300 -0.034 0.000 1.098 232 I CB 2.028 40.013 38.000 -0.025 0.000 1.266 232 I HN 0.700 nan 8.210 nan 0.000 0.434 233 T N 4.345 118.849 114.554 -0.083 0.000 2.918 233 T HA 0.702 5.033 4.350 -0.031 0.000 0.283 233 T C -0.449 174.142 174.700 -0.182 0.000 1.001 233 T CA -0.734 61.292 62.100 -0.123 0.000 1.041 233 T CB 1.473 70.252 68.868 -0.148 0.000 1.028 233 T HN 0.344 nan 8.240 nan 0.000 0.511 234 L N 1.587 122.682 121.223 -0.213 0.000 2.325 234 L HA 0.596 4.917 4.340 -0.031 0.000 0.281 234 L C 0.030 176.632 176.870 -0.447 0.000 1.004 234 L CA -0.543 54.123 54.840 -0.290 0.000 0.823 234 L CB 1.543 43.475 42.059 -0.211 0.000 1.236 234 L HN 0.790 nan 8.230 nan 0.000 0.415 235 E N 1.151 121.045 120.200 -0.510 0.000 2.367 235 E HA 0.517 4.849 4.350 -0.031 0.000 0.273 235 E C -0.370 176.057 176.600 -0.287 0.000 0.903 235 E CA -0.895 55.195 56.400 -0.516 0.000 0.764 235 E CB 2.245 31.553 29.700 -0.654 0.000 1.252 235 E HN 0.621 nan 8.360 nan 0.000 0.446 236 G N 0.023 108.742 108.800 -0.135 0.000 2.634 236 G HA2 0.205 4.147 3.960 -0.031 0.000 0.255 236 G HA3 0.205 4.147 3.960 -0.031 0.000 0.255 236 G C 0.683 175.761 174.900 0.296 0.000 1.205 236 G CA -0.416 44.734 45.100 0.084 0.000 0.884 236 G HN 0.286 nan 8.290 nan 0.000 0.549 237 V N -0.055 119.996 119.914 0.229 0.000 2.500 237 V HA 0.038 4.140 4.120 -0.031 0.000 0.243 237 V C 1.132 177.271 176.094 0.074 0.000 1.039 237 V CA 0.917 63.323 62.300 0.177 0.000 1.053 237 V CB -0.363 31.518 31.823 0.098 0.000 0.695 237 V HN 0.498 nan 8.190 nan 0.000 0.463 238 E N 1.333 121.505 120.200 -0.045 0.000 2.383 238 E HA 0.002 4.333 4.350 -0.031 0.000 0.257 238 E C 0.781 177.195 176.600 -0.309 0.000 1.079 238 E CA 0.086 56.319 56.400 -0.278 0.000 0.934 238 E CB 0.680 29.950 29.700 -0.716 0.000 0.978 238 E HN 0.484 nan 8.360 nan 0.000 0.462 239 K N 1.388 121.565 120.400 -0.373 0.000 2.362 239 K HA -0.067 4.234 4.320 -0.031 0.000 0.200 239 K C 1.629 178.045 176.600 -0.306 0.000 1.046 239 K CA 0.936 56.901 56.287 -0.536 0.000 0.952 239 K CB 0.192 32.438 32.500 -0.424 0.000 0.753 239 K HN 0.423 nan 8.250 nan 0.000 0.466 240 G N -0.400 108.267 108.800 -0.222 0.000 2.985 240 G HA2 -0.099 3.842 3.960 -0.031 0.000 0.209 240 G HA3 -0.099 3.842 3.960 -0.031 0.000 0.209 240 G C 0.697 175.615 174.900 0.030 0.000 1.165 240 G CA -0.015 45.026 45.100 -0.099 0.000 0.776 240 G HN 0.415 nan 8.290 nan 0.000 0.541 241 H N -0.419 118.605 119.070 -0.076 0.000 2.562 241 H HA 0.210 4.748 4.556 -0.031 0.000 0.267 241 H C 0.886 176.197 175.328 -0.027 0.000 0.959 241 H CA 0.345 56.352 56.048 -0.068 0.000 1.204 241 H CB 0.596 30.359 29.762 0.001 0.000 1.430 241 H HN 0.448 nan 8.280 nan 0.000 0.545 242 S N -0.606 115.186 115.700 0.155 0.000 2.588 242 S HA 0.161 4.612 4.470 -0.031 0.000 0.269 242 S C -0.613 174.104 174.600 0.195 0.000 1.157 242 S CA -1.082 57.212 58.200 0.156 0.000 0.824 242 S CB 1.934 65.235 63.200 0.169 0.000 1.126 242 S HN 0.008 nan 8.310 nan 0.000 0.464 243 S N 0.516 116.305 115.700 0.149 0.000 3.036 243 S HA 0.255 4.707 4.470 -0.031 0.000 0.301 243 S C 0.541 175.264 174.600 0.204 0.000 1.205 243 S CA -0.345 57.934 58.200 0.132 0.000 0.999 243 S CB -0.838 62.403 63.200 0.069 0.000 1.337 243 S HN 0.678 nan 8.310 nan 0.000 0.515 244 H N 2.758 121.833 119.070 0.009 0.000 2.387 244 H HA -0.038 4.499 4.556 -0.031 0.000 0.299 244 H C 1.534 176.870 175.328 0.015 0.000 1.099 244 H CA 1.658 57.720 56.048 0.022 0.000 1.315 244 H CB 0.026 29.802 29.762 0.024 0.000 1.380 244 H HN 0.567 nan 8.280 nan 0.000 0.513 245 D N 0.325 120.805 120.400 0.132 0.000 2.183 245 D HA -0.087 4.535 4.640 -0.031 0.000 0.203 245 D C 1.778 178.104 176.300 0.045 0.000 0.969 245 D CA 0.782 54.824 54.000 0.070 0.000 0.842 245 D CB -0.048 40.778 40.800 0.044 0.000 0.957 245 D HN 0.552 nan 8.370 nan 0.000 0.484 246 E N 0.349 120.576 120.200 0.044 0.000 2.216 246 E HA -0.083 4.248 4.350 -0.031 0.000 0.192 246 E C 1.978 178.585 176.600 0.013 0.000 0.988 246 E CA 0.365 56.780 56.400 0.025 0.000 0.834 246 E CB 0.044 29.759 29.700 0.025 0.000 0.772 246 E HN 0.337 nan 8.360 nan 0.000 0.479 247 Q N -0.049 119.758 119.800 0.011 0.000 2.224 247 Q HA -0.081 4.240 4.340 -0.031 0.000 0.203 247 Q C 1.957 177.942 176.000 -0.024 0.000 0.970 247 Q CA 1.302 57.089 55.803 -0.026 0.000 0.865 247 Q CB 0.101 28.793 28.738 -0.077 0.000 0.922 247 Q HN 0.148 nan 8.270 nan 0.000 0.445 248 T N 0.622 115.177 114.554 0.001 0.000 2.821 248 T HA -0.102 4.230 4.350 -0.031 0.000 0.267 248 T C 1.895 176.596 174.700 0.001 0.000 1.046 248 T CA 1.061 63.165 62.100 0.006 0.000 1.139 248 T CB -0.193 68.690 68.868 0.025 0.000 0.871 248 T HN 0.387 nan 8.240 nan 0.000 0.454 249 A N 1.238 124.060 122.820 0.004 0.000 1.902 249 A HA -0.038 4.263 4.320 -0.031 0.000 0.217 249 A C 2.239 179.820 177.584 -0.006 0.000 1.181 249 A CA 1.237 53.274 52.037 0.001 0.000 0.623 249 A CB -0.768 18.234 19.000 0.004 0.000 0.818 249 A HN 0.524 nan 8.150 nan 0.000 0.443 250 I N -0.509 120.054 120.570 -0.011 0.000 2.179 250 I HA -0.304 3.847 4.170 -0.031 0.000 0.242 250 I C 2.479 178.584 176.117 -0.020 0.000 1.088 250 I CA 1.828 63.117 61.300 -0.019 0.000 1.357 250 I CB -0.326 37.658 38.000 -0.027 0.000 1.051 250 I HN 0.277 nan 8.210 nan 0.000 0.409 251 K N 0.867 121.253 120.400 -0.023 0.000 2.032 251 K HA -0.199 4.103 4.320 -0.031 0.000 0.209 251 K C 1.813 178.406 176.600 -0.013 0.000 1.048 251 K CA 2.062 58.336 56.287 -0.022 0.000 0.927 251 K CB -0.410 32.075 32.500 -0.024 0.000 0.712 251 K HN 0.406 nan 8.250 nan 0.000 0.441 252 N N 0.602 119.297 118.700 -0.008 0.000 2.120 252 N HA -0.163 4.559 4.740 -0.031 0.000 0.188 252 N C 1.602 177.109 175.510 -0.005 0.000 1.024 252 N CA 1.110 54.157 53.050 -0.004 0.000 0.852 252 N CB -0.009 38.478 38.487 -0.001 0.000 1.003 252 N HN 0.142 nan 8.380 nan 0.000 0.424 253 K N 0.246 120.642 120.400 -0.007 0.000 2.097 253 K HA -0.072 4.230 4.320 -0.031 0.000 0.206 253 K C 1.008 177.603 176.600 -0.007 0.000 1.049 253 K CA 0.838 57.121 56.287 -0.007 0.000 0.933 253 K CB 0.061 32.556 32.500 -0.008 0.000 0.717 253 K HN 0.059 nan 8.250 nan 0.000 0.442 254 L N 0.889 122.106 121.223 -0.010 0.000 2.591 254 L HA 0.064 4.386 4.340 -0.031 0.000 0.228 254 L C -0.391 176.475 176.870 -0.007 0.000 1.133 254 L CA 0.842 55.676 54.840 -0.010 0.000 0.880 254 L CB -1.252 40.798 42.059 -0.015 0.000 1.033 254 L HN 0.255 nan 8.230 nan 0.000 0.450 255 N N -0.760 117.936 118.700 -0.006 0.000 2.747 255 N HA -0.221 4.500 4.740 -0.031 0.000 0.249 255 N C -0.088 175.419 175.510 -0.005 0.000 1.107 255 N CA 0.134 53.182 53.050 -0.004 0.000 0.707 255 N CB -1.257 37.228 38.487 -0.002 0.000 1.054 255 N HN 0.264 nan 8.380 nan 0.000 0.555 256 I N 0.811 121.376 120.570 -0.009 0.000 2.371 256 I HA 0.084 4.235 4.170 -0.031 0.000 0.290 256 I C 1.302 177.413 176.117 -0.009 0.000 1.028 256 I CA 0.044 61.337 61.300 -0.012 0.000 1.345 256 I CB 1.200 39.188 38.000 -0.020 0.000 1.407 256 I HN 0.218 nan 8.210 nan 0.000 0.501 257 S N 4.188 119.885 115.700 -0.005 0.000 2.603 257 S HA 0.179 4.630 4.470 -0.031 0.000 0.232 257 S C 0.273 174.874 174.600 0.001 0.000 1.016 257 S CA -0.461 57.739 58.200 -0.001 0.000 0.976 257 S CB 0.170 63.372 63.200 0.002 0.000 0.921 257 S HN 0.622 nan 8.310 nan 0.000 0.516 258 K N 2.189 122.586 120.400 -0.005 0.000 2.292 258 K HA 0.601 4.902 4.320 -0.031 0.000 0.257 258 K C -1.021 175.568 176.600 -0.019 0.000 0.940 258 K CA -0.252 56.034 56.287 -0.002 0.000 0.811 258 K CB 1.547 34.048 32.500 0.001 0.000 1.120 258 K HN 0.284 nan 8.250 nan 0.000 0.428 259 S N 3.808 119.501 115.700 -0.012 0.000 2.541 259 S HA 0.543 4.995 4.470 -0.031 0.000 0.271 259 S C -1.153 173.422 174.600 -0.043 0.000 1.133 259 S CA -1.031 57.127 58.200 -0.070 0.000 0.876 259 S CB 0.948 64.092 63.200 -0.093 0.000 1.105 259 S HN 0.492 nan 8.310 nan 0.000 0.470 260 L N 3.401 124.551 121.223 -0.121 0.000 2.333 260 L HA 0.550 4.872 4.340 -0.031 0.000 0.280 260 L C -0.459 176.300 176.870 -0.185 0.000 1.004 260 L CA -0.661 54.166 54.840 -0.021 0.000 0.820 260 L CB 1.492 43.591 42.059 0.067 0.000 1.247 260 L HN 0.722 nan 8.230 nan 0.000 0.416 261 H N 5.582 124.669 119.070 0.028 0.000 2.481 261 H HA 0.725 5.263 4.556 -0.031 0.000 0.333 261 H C -0.677 174.683 175.328 0.054 0.000 1.066 261 H CA -0.471 55.579 56.048 0.004 0.000 1.209 261 H CB 2.270 32.038 29.762 0.010 0.000 1.445 261 H HN 0.477 nan 8.280 nan 0.000 0.488 262 L N 0.003 121.298 121.223 0.120 0.000 2.710 262 L HA 0.503 4.825 4.340 -0.031 0.000 0.260 262 L C -1.309 175.618 176.870 0.095 0.000 0.993 262 L CA -1.186 53.730 54.840 0.126 0.000 0.877 262 L CB 2.164 44.305 42.059 0.136 0.000 1.461 262 L HN 0.273 nan 8.230 nan 0.000 0.413 263 D N 1.209 121.689 120.400 0.133 0.000 2.312 263 D HA 0.645 5.266 4.640 -0.031 0.000 0.248 263 D C 0.044 176.424 176.300 0.134 0.000 1.086 263 D CA 1.091 55.182 54.000 0.152 0.000 0.948 263 D CB 1.348 42.268 40.800 0.201 0.000 1.162 263 D HN 1.193 nan 8.370 nan 0.000 0.446 264 S N 0.533 116.318 115.700 0.141 0.000 3.976 264 S HA -0.257 4.195 4.470 -0.031 0.000 0.652 264 S C 0.386 175.030 174.600 0.073 0.000 1.522 264 S CA -0.127 58.151 58.200 0.130 0.000 1.667 264 S CB -0.611 62.684 63.200 0.158 0.000 0.332 264 S HN 0.627 nan 8.310 nan 0.000 1.594 265 Q N 0.690 120.551 119.800 0.102 0.000 2.515 265 Q HA 0.221 4.542 4.340 -0.031 0.000 0.214 265 Q C 2.441 178.460 176.000 0.031 0.000 0.971 265 Q CA 0.622 56.498 55.803 0.121 0.000 0.952 265 Q CB -0.513 28.380 28.738 0.258 0.000 0.999 265 Q HN 0.884 nan 8.270 nan 0.000 0.524 266 A N 1.683 124.485 122.820 -0.029 0.000 1.986 266 A HA -0.259 4.043 4.320 -0.031 0.000 0.220 266 A C 1.907 179.370 177.584 -0.202 0.000 1.171 266 A CA 1.393 53.347 52.037 -0.138 0.000 0.640 266 A CB -0.192 18.759 19.000 -0.082 0.000 0.811 266 A HN 0.243 nan 8.150 nan 0.000 0.451 267 K N -1.453 118.859 120.400 -0.146 0.000 2.032 267 K HA -0.201 4.100 4.320 -0.031 0.000 0.209 267 K C 1.852 178.368 176.600 -0.140 0.000 1.048 267 K CA 1.911 58.099 56.287 -0.165 0.000 0.927 267 K CB -0.456 31.959 32.500 -0.142 0.000 0.712 267 K HN 0.593 nan 8.250 nan 0.000 0.441 268 Y N 0.839 121.111 120.300 -0.047 0.000 2.207 268 Y HA -0.279 4.252 4.550 -0.032 0.000 0.287 268 Y C 2.671 178.386 175.900 -0.308 0.000 1.156 268 Y CA 0.550 58.535 58.100 -0.191 0.000 1.182 268 Y CB -0.999 37.326 38.460 -0.226 0.000 0.979 268 Y HN 0.141 nan 8.280 nan 0.000 0.521 269 C N -0.316 118.803 119.300 -0.300 0.000 2.429 269 C HA -0.171 4.270 4.460 -0.031 0.000 0.277 269 C C 2.804 177.429 174.990 -0.607 0.000 1.262 269 C CA 0.778 59.337 59.018 -0.766 0.000 1.733 269 C CB -1.460 25.356 27.740 -1.541 0.000 2.010 269 C HN 0.500 nan 8.230 nan 0.000 0.483 270 L N 0.114 121.065 121.223 -0.453 0.000 2.141 270 L HA -0.119 4.203 4.340 -0.031 0.000 0.209 270 L C 2.525 179.246 176.870 -0.248 0.000 1.094 270 L CA 0.781 55.403 54.840 -0.364 0.000 0.763 270 L CB -0.623 41.188 42.059 -0.413 0.000 0.908 270 L HN 0.326 nan 8.230 nan 0.000 0.437 271 L N 0.338 121.446 121.223 -0.191 0.000 2.056 271 L HA -0.075 4.246 4.340 -0.031 0.000 0.207 271 L C 2.602 179.376 176.870 -0.160 0.000 1.078 271 L CA 1.969 56.730 54.840 -0.132 0.000 0.749 271 L CB -0.677 41.345 42.059 -0.061 0.000 0.901 271 L HN 0.109 nan 8.230 nan 0.000 0.433 272 A N -0.853 121.861 122.820 -0.178 0.000 2.015 272 A HA -0.124 4.178 4.320 -0.031 0.000 0.219 272 A C 2.298 179.781 177.584 -0.168 0.000 1.163 272 A CA 1.599 53.527 52.037 -0.182 0.000 0.646 272 A CB -0.809 18.100 19.000 -0.153 0.000 0.806 272 A HN 0.496 nan 8.150 nan 0.000 0.448 273 L N -1.513 119.602 121.223 -0.180 0.000 2.395 273 L HA 0.075 4.397 4.340 -0.031 0.000 0.218 273 L C 1.571 178.355 176.870 -0.144 0.000 1.130 273 L CA 0.836 55.563 54.840 -0.189 0.000 0.826 273 L CB -0.141 41.773 42.059 -0.242 0.000 0.941 273 L HN 0.619 nan 8.230 nan 0.000 0.451 274 G N -0.377 108.341 108.800 -0.137 0.000 2.165 274 G HA2 -0.248 3.693 3.960 -0.031 0.000 0.226 274 G HA3 -0.248 3.693 3.960 -0.031 0.000 0.226 274 G C 0.489 175.336 174.900 -0.088 0.000 1.035 274 G CA 0.124 45.163 45.100 -0.101 0.000 0.744 274 G HN 0.313 nan 8.290 nan 0.000 0.501 275 L N -0.932 120.224 121.223 -0.112 0.000 2.616 275 L HA 0.638 4.960 4.340 -0.031 0.000 0.229 275 L C 1.267 178.088 176.870 -0.081 0.000 1.110 275 L CA 0.850 55.635 54.840 -0.092 0.000 0.884 275 L CB 0.176 42.161 42.059 -0.123 0.000 1.115 275 L HN 0.650 nan 8.230 nan 0.000 0.481 276 A N -0.963 121.801 122.820 -0.094 0.000 2.588 276 A HA 0.468 4.770 4.320 -0.031 0.000 0.290 276 A C -0.783 176.762 177.584 -0.065 0.000 1.136 276 A CA -0.512 51.479 52.037 -0.075 0.000 0.681 276 A CB 1.176 20.118 19.000 -0.096 0.000 1.282 276 A HN -0.001 nan 8.150 nan 0.000 0.421 277 D N -0.979 119.393 120.400 -0.046 0.000 2.531 277 D HA 0.247 4.868 4.640 -0.031 0.000 0.263 277 D C -0.311 175.986 176.300 -0.005 0.000 1.057 277 D CA 0.986 54.968 54.000 -0.030 0.000 0.909 277 D CB 1.117 41.906 40.800 -0.018 0.000 1.236 277 D HN 0.207 nan 8.370 nan 0.000 0.494 278 V N 1.734 121.646 119.914 -0.004 0.000 2.569 278 V HA 0.185 4.287 4.120 -0.031 0.000 0.301 278 V C -1.297 174.823 176.094 0.044 0.000 1.044 278 V CA -0.993 61.323 62.300 0.026 0.000 0.874 278 V CB 2.128 33.947 31.823 -0.006 0.000 1.002 278 V HN 0.076 nan 8.190 nan 0.000 0.424 279 Y N 6.172 126.442 120.300 -0.051 0.000 2.341 279 Y HA 0.720 5.251 4.550 -0.031 0.000 0.340 279 Y C -0.772 175.099 175.900 -0.049 0.000 0.997 279 Y CA -0.818 57.232 58.100 -0.084 0.000 1.149 279 Y CB 1.030 39.434 38.460 -0.092 0.000 1.171 279 Y HN 0.549 nan 8.280 nan 0.000 0.494 280 L N 7.781 128.915 121.223 -0.147 0.000 2.322 280 L HA 0.609 4.930 4.340 -0.031 0.000 0.281 280 L C -0.196 176.579 176.870 -0.158 0.000 1.014 280 L CA -0.793 54.004 54.840 -0.070 0.000 0.815 280 L CB 1.775 43.768 42.059 -0.111 0.000 1.247 280 L HN 0.614 nan 8.230 nan 0.000 0.421 281 R N 3.665 124.187 120.500 0.036 0.000 2.818 281 R HA 0.368 4.689 4.340 -0.031 0.000 0.258 281 R C -1.682 174.672 176.300 0.091 0.000 1.797 281 R CA -0.644 55.495 56.100 0.065 0.000 1.532 281 R CB 0.668 31.100 30.300 0.220 0.000 1.413 281 R HN 0.438 nan 8.270 nan 0.000 0.622 282 L N 3.690 124.945 121.223 0.054 0.000 2.395 282 L HA 0.480 4.801 4.340 -0.031 0.000 0.269 282 L C -1.961 174.946 176.870 0.062 0.000 1.133 282 L CA -1.896 52.976 54.840 0.053 0.000 0.812 282 L CB 0.700 42.781 42.059 0.036 0.000 1.125 282 L HN 0.390 nan 8.230 nan 0.000 0.452 283 P HA 0.264 nan 4.420 nan 0.000 0.285 283 P C 0.736 178.062 177.300 0.043 0.000 1.259 283 P CA -0.241 62.894 63.100 0.060 0.000 0.794 283 P CB 1.081 32.830 31.700 0.081 0.000 0.940 284 I N 1.409 121.996 120.570 0.028 0.000 2.233 284 I HA -0.102 4.049 4.170 -0.031 0.000 0.243 284 I C 0.865 176.998 176.117 0.026 0.000 1.093 284 I CA 1.501 62.814 61.300 0.021 0.000 1.380 284 I CB -0.143 37.859 38.000 0.004 0.000 1.067 284 I HN 0.287 nan 8.210 nan 0.000 0.413 285 K N 0.998 121.419 120.400 0.035 0.000 2.274 285 K HA 0.373 4.674 4.320 -0.031 0.000 0.262 285 K C 0.242 176.888 176.600 0.077 0.000 0.961 285 K CA -0.301 56.017 56.287 0.051 0.000 0.833 285 K CB 2.083 34.617 32.500 0.056 0.000 1.102 285 K HN 0.044 nan 8.250 nan 0.000 0.436 286 L N 1.546 122.803 121.223 0.056 0.000 2.551 286 L HA -0.119 4.202 4.340 -0.031 0.000 0.228 286 L C 1.655 178.557 176.870 0.053 0.000 1.153 286 L CA 0.738 55.609 54.840 0.052 0.000 0.851 286 L CB -0.332 41.744 42.059 0.028 0.000 0.959 286 L HN 0.703 nan 8.230 nan 0.000 0.451 287 S N -1.801 113.938 115.700 0.065 0.000 2.496 287 S HA -0.123 4.329 4.470 -0.031 0.000 0.224 287 S C 0.712 175.350 174.600 0.063 0.000 0.996 287 S CA -0.175 58.054 58.200 0.048 0.000 0.927 287 S CB -0.415 62.812 63.200 0.046 0.000 0.774 287 S HN 0.325 nan 8.310 nan 0.000 0.524 288 Y N 3.461 123.757 120.300 -0.006 0.000 2.511 288 Y HA 0.218 4.749 4.550 -0.031 0.000 0.332 288 Y C 0.260 176.143 175.900 -0.028 0.000 1.177 288 Y CA -0.078 58.016 58.100 -0.009 0.000 1.422 288 Y CB 0.355 38.818 38.460 0.005 0.000 1.271 288 Y HN 0.239 nan 8.280 nan 0.000 0.550 289 Q N 5.652 125.038 119.800 -0.690 0.000 2.348 289 Q HA 0.186 4.508 4.340 -0.031 0.000 0.265 289 Q C -0.687 174.868 176.000 -0.742 0.000 0.998 289 Q CA -0.951 54.545 55.803 -0.512 0.000 0.831 289 Q CB 1.559 30.092 28.738 -0.342 0.000 1.251 289 Q HN 0.625 nan 8.270 nan 0.000 0.456 290 E N 2.523 122.511 120.200 -0.353 0.000 2.413 290 E HA 0.032 4.363 4.350 -0.031 0.000 0.263 290 E C -0.245 176.211 176.600 -0.239 0.000 1.015 290 E CA 0.187 56.514 56.400 -0.122 0.000 0.916 290 E CB 0.700 30.449 29.700 0.081 0.000 0.947 290 E HN 0.194 nan 8.360 nan 0.000 0.440 291 K N 2.852 123.073 120.400 -0.298 0.000 2.270 291 K HA 0.112 4.413 4.320 -0.031 0.000 0.276 291 K C 1.526 177.848 176.600 -0.464 0.000 1.023 291 K CA -0.115 55.741 56.287 -0.718 0.000 0.955 291 K CB 0.559 32.221 32.500 -1.398 0.000 0.975 291 K HN 0.527 nan 8.250 nan 0.000 0.471 292 I N -1.381 118.965 120.570 -0.372 0.000 2.361 292 I HA -0.171 3.981 4.170 -0.031 0.000 0.251 292 I C 1.666 177.898 176.117 0.193 0.000 1.133 292 I CA 0.952 62.317 61.300 0.109 0.000 1.413 292 I CB -0.444 37.749 38.000 0.322 0.000 1.073 292 I HN 0.684 nan 8.210 nan 0.000 0.424 293 W N 1.518 122.943 121.300 0.208 0.000 2.721 293 W HA 0.072 4.713 4.660 -0.032 0.000 0.245 293 W C 1.029 177.596 176.519 0.080 0.000 1.276 293 W CA 0.367 57.799 57.345 0.145 0.000 1.342 293 W CB -1.135 28.402 29.460 0.128 0.000 1.135 293 W HN 0.019 nan 8.180 nan 0.000 0.654 294 D N -0.721 119.632 120.400 -0.078 0.000 2.350 294 D HA -0.047 4.574 4.640 -0.031 0.000 0.213 294 D C 1.388 177.370 176.300 -0.529 0.000 1.031 294 D CA 0.950 54.812 54.000 -0.230 0.000 0.861 294 D CB -0.122 40.441 40.800 -0.395 0.000 0.926 294 D HN 0.417 nan 8.370 nan 0.000 0.520 295 H N -1.752 117.502 119.070 0.305 0.000 3.899 295 H HA 0.330 4.868 4.556 -0.031 0.000 0.260 295 H C 1.661 177.092 175.328 0.171 0.000 1.122 295 H CA 0.334 56.595 56.048 0.355 0.000 1.165 295 H CB 0.442 30.468 29.762 0.439 0.000 1.503 295 H HN 0.030 nan 8.280 nan 0.000 0.671 296 A N 1.612 124.500 122.820 0.112 0.000 1.873 296 A HA -0.008 4.293 4.320 -0.031 0.000 0.215 296 A C 2.502 179.892 177.584 -0.323 0.000 1.186 296 A CA 1.833 53.585 52.037 -0.475 0.000 0.616 296 A CB -0.641 18.135 19.000 -0.374 0.000 0.823 296 A HN 0.322 nan 8.150 nan 0.000 0.442 297 A N -0.567 122.181 122.820 -0.120 0.000 1.933 297 A HA 0.118 4.420 4.320 -0.031 0.000 0.218 297 A C 2.354 179.846 177.584 -0.154 0.000 1.175 297 A CA 1.902 53.885 52.037 -0.091 0.000 0.628 297 A CB -1.264 17.751 19.000 0.024 0.000 0.814 297 A HN 0.742 nan 8.150 nan 0.000 0.444 298 G N -0.313 108.343 108.800 -0.240 0.000 2.448 298 G HA2 -0.243 3.699 3.960 -0.031 0.000 0.218 298 G HA3 -0.243 3.699 3.960 -0.031 0.000 0.218 298 G C 1.462 175.987 174.900 -0.625 0.000 1.135 298 G CA 0.916 45.692 45.100 -0.540 0.000 0.784 298 G HN 0.641 nan 8.290 nan 0.000 0.543 299 N N 0.537 118.994 118.700 -0.404 0.000 2.043 299 N HA -0.145 4.577 4.740 -0.031 0.000 0.193 299 N C 2.215 177.639 175.510 -0.143 0.000 1.037 299 N CA 1.805 54.783 53.050 -0.119 0.000 0.851 299 N CB -0.222 38.247 38.487 -0.031 0.000 1.027 299 N HN 0.173 nan 8.380 nan 0.000 0.422 300 V N 1.168 120.969 119.914 -0.188 0.000 2.453 300 V HA -0.085 4.016 4.120 -0.031 0.000 0.247 300 V C 2.328 178.375 176.094 -0.078 0.000 1.048 300 V CA 0.890 63.120 62.300 -0.117 0.000 1.049 300 V CB -0.266 31.468 31.823 -0.149 0.000 0.672 300 V HN 0.256 nan 8.190 nan 0.000 0.457 301 I N -0.530 119.972 120.570 -0.114 0.000 2.163 301 I HA -0.213 3.939 4.170 -0.031 0.000 0.243 301 I C 2.415 178.454 176.117 -0.131 0.000 1.085 301 I CA 1.762 63.011 61.300 -0.086 0.000 1.347 301 I CB -0.450 37.516 38.000 -0.055 0.000 1.044 301 I HN 0.179 nan 8.210 nan 0.000 0.408 302 V N 0.260 120.049 119.914 -0.209 0.000 2.343 302 V HA -0.338 3.764 4.120 -0.031 0.000 0.247 302 V C 2.476 178.464 176.094 -0.177 0.000 1.051 302 V CA 2.358 64.522 62.300 -0.227 0.000 1.036 302 V CB -0.897 30.724 31.823 -0.337 0.000 0.654 302 V HN 0.488 nan 8.190 nan 0.000 0.451 303 H N 0.539 119.503 119.070 -0.177 0.000 2.319 303 H HA -0.157 4.379 4.556 -0.032 0.000 0.299 303 H C 2.255 177.501 175.328 -0.136 0.000 1.092 303 H CA 1.987 57.955 56.048 -0.133 0.000 1.302 303 H CB 0.108 29.811 29.762 -0.098 0.000 1.373 303 H HN 0.311 nan 8.280 nan 0.000 0.497 304 E N -0.049 120.127 120.200 -0.040 0.000 2.338 304 E HA -0.026 4.306 4.350 -0.031 0.000 0.197 304 E C 1.904 178.383 176.600 -0.201 0.000 1.007 304 E CA 0.778 57.128 56.400 -0.083 0.000 0.849 304 E CB -0.180 29.514 29.700 -0.009 0.000 0.774 304 E HN 0.621 nan 8.360 nan 0.000 0.506 305 A N -0.094 122.558 122.820 -0.280 0.000 2.251 305 A HA 0.327 4.628 4.320 -0.031 0.000 0.209 305 A C 1.588 178.681 177.584 -0.818 0.000 1.187 305 A CA 0.910 52.688 52.037 -0.432 0.000 0.823 305 A CB -0.036 18.770 19.000 -0.323 0.000 0.846 305 A HN 0.241 nan 8.150 nan 0.000 0.486 306 G N -2.112 106.336 108.800 -0.587 0.000 2.144 306 G HA2 0.010 3.952 3.960 -0.031 0.000 0.218 306 G HA3 0.010 3.952 3.960 -0.031 0.000 0.218 306 G C 0.634 175.318 174.900 -0.359 0.000 0.988 306 G CA 0.216 45.009 45.100 -0.511 0.000 0.659 306 G HN 1.281 nan 8.290 nan 0.000 0.522 307 G N -0.925 107.675 108.800 -0.334 0.000 2.557 307 G HA2 0.751 4.692 3.960 -0.031 0.000 0.302 307 G HA3 0.751 4.692 3.960 -0.031 0.000 0.302 307 G C -0.237 174.562 174.900 -0.169 0.000 1.311 307 G CA -0.904 44.066 45.100 -0.216 0.000 1.030 307 G HN 0.632 nan 8.290 nan 0.000 0.509 308 I N -0.883 119.606 120.570 -0.135 0.000 2.608 308 I HA 0.373 4.524 4.170 -0.031 0.000 0.295 308 I C -0.923 175.109 176.117 -0.141 0.000 1.049 308 I CA -0.677 60.498 61.300 -0.209 0.000 1.063 308 I CB 2.567 40.292 38.000 -0.459 0.000 1.248 308 I HN 0.533 nan 8.210 nan 0.000 0.424 309 H N 3.767 122.705 119.070 -0.220 0.000 3.018 309 H HA 0.502 5.040 4.556 -0.030 0.000 0.334 309 H C -1.287 174.011 175.328 -0.050 0.000 0.983 309 H CA -0.399 55.601 56.048 -0.081 0.000 1.363 309 H CB 1.707 31.424 29.762 -0.074 0.000 1.668 309 H HN 0.795 nan 8.280 nan 0.000 0.513 310 T N 0.876 115.493 114.554 0.105 0.000 2.696 310 T HA 0.174 4.505 4.350 -0.031 0.000 0.291 310 T C -0.142 174.547 174.700 -0.019 0.000 1.095 310 T CA -1.014 61.095 62.100 0.014 0.000 1.026 310 T CB 1.677 70.643 68.868 0.163 0.000 1.390 310 T HN 0.587 nan 8.240 nan 0.000 0.513 311 D N 0.054 120.428 120.400 -0.043 0.000 2.356 311 D HA 0.381 5.002 4.640 -0.031 0.000 0.258 311 D C 0.966 177.278 176.300 0.019 0.000 1.279 311 D CA -0.204 53.767 54.000 -0.049 0.000 1.016 311 D CB 0.463 41.221 40.800 -0.071 0.000 1.107 311 D HN 0.825 nan 8.370 nan 0.000 0.544 312 A N -1.296 121.530 122.820 0.010 0.000 2.390 312 A HA 0.238 4.540 4.320 -0.031 0.000 0.232 312 A C 1.731 179.319 177.584 0.006 0.000 1.233 312 A CA -0.034 52.015 52.037 0.021 0.000 0.907 312 A CB -0.189 18.830 19.000 0.031 0.000 0.967 312 A HN 0.529 nan 8.150 nan 0.000 0.512 313 M N -2.336 117.264 119.600 0.001 0.000 2.583 313 M HA 0.169 4.630 4.480 -0.031 0.000 0.217 313 M C 1.462 177.760 176.300 -0.002 0.000 1.655 313 M CA 0.512 55.810 55.300 -0.002 0.000 1.114 313 M CB 0.283 32.881 32.600 -0.004 0.000 1.384 313 M HN 0.293 nan 8.290 nan 0.000 0.562 314 E N 0.532 120.728 120.200 -0.006 0.000 2.299 314 E HA -0.115 4.216 4.350 -0.031 0.000 0.193 314 E C -0.364 176.240 176.600 0.007 0.000 0.998 314 E CA 0.319 56.716 56.400 -0.005 0.000 0.851 314 E CB 0.300 29.990 29.700 -0.017 0.000 0.795 314 E HN 0.284 nan 8.360 nan 0.000 0.492 315 D N 0.346 120.758 120.400 0.020 0.000 2.775 315 D HA -0.146 4.475 4.640 -0.031 0.000 0.235 315 D C -1.284 175.037 176.300 0.035 0.000 1.120 315 D CA 0.305 54.338 54.000 0.055 0.000 0.708 315 D CB -1.164 39.675 40.800 0.065 0.000 1.084 315 D HN 0.072 nan 8.370 nan 0.000 0.434 316 V N 0.241 120.156 119.914 0.001 0.000 2.815 316 V HA 0.763 4.865 4.120 -0.031 0.000 0.314 316 V C -2.063 173.999 176.094 -0.053 0.000 1.064 316 V CA -1.785 60.500 62.300 -0.026 0.000 0.952 316 V CB 1.967 33.765 31.823 -0.042 0.000 1.020 316 V HN -0.019 nan 8.190 nan 0.000 0.439 317 P HA 0.183 nan 4.420 nan 0.000 0.268 317 P C -0.782 176.426 177.300 -0.153 0.000 1.208 317 P CA 0.074 63.118 63.100 -0.092 0.000 0.777 317 P CB 0.287 31.948 31.700 -0.064 0.000 0.875 318 L N 1.842 122.924 121.223 -0.234 0.000 2.380 318 L HA 0.221 4.543 4.340 -0.031 0.000 0.273 318 L C 0.763 177.417 176.870 -0.360 0.000 1.138 318 L CA 0.013 54.613 54.840 -0.399 0.000 0.832 318 L CB 0.091 41.767 42.059 -0.638 0.000 1.124 318 L HN 0.343 nan 8.230 nan 0.000 0.454 319 D N 2.040 122.194 120.400 -0.411 0.000 2.427 319 D HA 0.203 4.824 4.640 -0.031 0.000 0.226 319 D C -0.052 176.047 176.300 -0.334 0.000 1.076 319 D CA -0.350 53.502 54.000 -0.247 0.000 0.849 319 D CB 0.667 41.373 40.800 -0.156 0.000 1.052 319 D HN 0.218 nan 8.370 nan 0.000 0.515 320 F N 1.808 121.731 119.950 -0.046 0.000 2.676 320 F HA 0.297 4.807 4.527 -0.028 0.000 0.300 320 F C 2.009 177.850 175.800 0.068 0.000 1.160 320 F CA -0.175 57.827 58.000 0.003 0.000 1.401 320 F CB 0.769 39.755 39.000 -0.022 0.000 1.037 320 F HN 0.530 nan 8.300 nan 0.000 0.522 321 G N -0.658 108.225 108.800 0.138 0.000 3.575 321 G HA2 -0.070 3.871 3.960 -0.031 0.000 0.273 321 G HA3 -0.070 3.871 3.960 -0.031 0.000 0.273 321 G C 1.009 175.940 174.900 0.051 0.000 1.053 321 G CA -0.227 44.953 45.100 0.133 0.000 0.803 321 G HN 0.320 nan 8.290 nan 0.000 0.528 322 N N 0.643 119.344 118.700 0.002 0.000 2.268 322 N HA 0.280 5.002 4.740 -0.031 0.000 0.204 322 N C 1.119 176.591 175.510 -0.063 0.000 1.124 322 N CA 0.811 53.832 53.050 -0.048 0.000 0.838 322 N CB 0.472 38.905 38.487 -0.091 0.000 0.994 322 N HN 0.345 nan 8.380 nan 0.000 0.489 323 G N 1.082 109.852 108.800 -0.051 0.000 2.443 323 G HA2 -0.213 3.728 3.960 -0.031 0.000 0.209 323 G HA3 -0.213 3.728 3.960 -0.031 0.000 0.209 323 G C 0.198 175.058 174.900 -0.067 0.000 1.176 323 G CA -0.467 44.563 45.100 -0.117 0.000 1.074 323 G HN 0.280 nan 8.290 nan 0.000 0.577 324 R N 0.693 121.148 120.500 -0.074 0.000 2.236 324 R HA 0.190 4.512 4.340 -0.031 0.000 0.208 324 R C 1.309 177.512 176.300 -0.161 0.000 1.036 324 R CA 1.538 57.622 56.100 -0.027 0.000 1.001 324 R CB -0.127 30.202 30.300 0.048 0.000 0.896 324 R HN 0.830 nan 8.270 nan 0.000 0.464 325 T N -2.646 111.811 114.554 -0.162 0.000 2.907 325 T HA 0.518 4.850 4.350 -0.031 0.000 0.290 325 T C -0.268 174.310 174.700 -0.203 0.000 1.066 325 T CA -0.886 61.078 62.100 -0.226 0.000 1.012 325 T CB 1.757 70.478 68.868 -0.245 0.000 1.184 325 T HN -0.115 nan 8.240 nan 0.000 0.522 326 L N 1.710 122.790 121.223 -0.239 0.000 2.289 326 L HA 0.599 4.920 4.340 -0.031 0.000 0.285 326 L C 1.458 178.202 176.870 -0.211 0.000 1.049 326 L CA -1.034 53.647 54.840 -0.265 0.000 0.804 326 L CB 1.412 43.277 42.059 -0.324 0.000 1.195 326 L HN 1.025 nan 8.230 nan 0.000 0.428 327 A N 1.595 124.305 122.820 -0.183 0.000 2.123 327 A HA 0.038 4.340 4.320 -0.031 0.000 0.214 327 A C 1.174 178.685 177.584 -0.121 0.000 1.152 327 A CA 0.654 52.608 52.037 -0.138 0.000 0.728 327 A CB -0.541 18.390 19.000 -0.114 0.000 0.814 327 A HN 0.756 nan 8.150 nan 0.000 0.464 328 T N -1.395 113.076 114.554 -0.139 0.000 2.754 328 T HA 0.414 4.745 4.350 -0.031 0.000 0.286 328 T C -0.186 174.462 174.700 -0.087 0.000 0.997 328 T CA -0.499 61.534 62.100 -0.112 0.000 0.982 328 T CB 0.627 69.413 68.868 -0.136 0.000 1.027 328 T HN 0.055 nan 8.240 nan 0.000 0.529 329 K N 1.124 121.491 120.400 -0.055 0.000 2.339 329 K HA 0.602 4.904 4.320 -0.031 0.000 0.264 329 K C 0.700 177.295 176.600 -0.008 0.000 0.986 329 K CA -0.025 56.251 56.287 -0.018 0.000 0.866 329 K CB 0.868 33.366 32.500 -0.003 0.000 1.103 329 K HN 1.238 nan 8.250 nan 0.000 0.441 330 G N 0.675 109.485 108.800 0.016 0.000 2.829 330 G HA2 -0.180 3.762 3.960 -0.031 0.000 0.628 330 G HA3 -0.180 3.762 3.960 -0.031 0.000 0.628 330 G C -1.101 173.793 174.900 -0.009 0.000 1.412 330 G CA -0.767 44.354 45.100 0.034 0.000 0.864 330 G HN 0.373 nan 8.290 nan 0.000 0.544 331 V N 0.613 120.559 119.914 0.053 0.000 2.808 331 V HA 0.736 4.837 4.120 -0.031 0.000 0.308 331 V C 0.151 176.383 176.094 0.231 0.000 1.099 331 V CA -0.601 61.737 62.300 0.064 0.000 0.920 331 V CB 1.970 33.783 31.823 -0.016 0.000 1.014 331 V HN 0.828 nan 8.190 nan 0.000 0.425 332 I N 3.178 123.893 120.570 0.242 0.000 2.569 332 I HA 0.834 4.986 4.170 -0.031 0.000 0.290 332 I C -0.142 176.220 176.117 0.408 0.000 1.088 332 I CA -0.523 60.949 61.300 0.287 0.000 1.047 332 I CB 2.169 40.231 38.000 0.103 0.000 1.237 332 I HN 0.746 nan 8.210 nan 0.000 0.421 333 A N 4.281 127.319 122.820 0.364 0.000 2.413 333 A HA 0.969 5.271 4.320 -0.031 0.000 0.307 333 A C -0.600 177.142 177.584 0.262 0.000 1.087 333 A CA -0.390 51.828 52.037 0.302 0.000 0.750 333 A CB 1.953 20.953 19.000 0.000 0.000 1.296 333 A HN 0.735 nan 8.150 nan 0.000 0.423 334 S N -0.865 114.976 115.700 0.236 0.000 2.688 334 S HA 0.529 4.980 4.470 -0.031 0.000 0.275 334 S C 0.611 175.240 174.600 0.049 0.000 1.175 334 S CA 0.269 58.564 58.200 0.159 0.000 0.818 334 S CB 0.747 64.089 63.200 0.237 0.000 1.157 334 S HN 1.772 nan 8.310 nan 0.000 0.482 335 S N 0.130 115.830 115.700 0.001 0.000 2.561 335 S HA 0.464 4.915 4.470 -0.031 0.000 0.225 335 S C 1.426 175.997 174.600 -0.050 0.000 0.977 335 S CA 0.431 58.571 58.200 -0.100 0.000 0.926 335 S CB -1.522 61.590 63.200 -0.147 0.000 0.769 335 S HN 2.358 nan 8.310 nan 0.000 0.533 336 G N 2.083 110.924 108.800 0.069 0.000 2.750 336 G HA2 -0.155 3.786 3.960 -0.031 0.000 0.228 336 G HA3 -0.155 3.786 3.960 -0.031 0.000 0.228 336 G C -2.754 172.262 174.900 0.194 0.000 1.367 336 G CA -0.459 44.717 45.100 0.127 0.000 0.871 336 G HN 0.461 nan 8.290 nan 0.000 0.560 337 P HA 0.178 nan 4.420 nan 0.000 0.293 337 P C 1.135 178.501 177.300 0.109 0.000 1.298 337 P CA -0.096 63.084 63.100 0.132 0.000 0.757 337 P CB 0.346 32.086 31.700 0.067 0.000 1.262 338 R N 0.240 120.786 120.500 0.077 0.000 2.103 338 R HA -0.218 4.104 4.340 -0.031 0.000 0.242 338 R C 1.775 178.133 176.300 0.097 0.000 1.142 338 R CA 2.065 58.214 56.100 0.081 0.000 0.960 338 R CB -0.573 29.755 30.300 0.046 0.000 0.858 338 R HN 0.318 nan 8.270 nan 0.000 0.439 339 E N 0.973 121.213 120.200 0.066 0.000 2.077 339 E HA -0.179 4.152 4.350 -0.031 0.000 0.193 339 E C 1.899 178.535 176.600 0.058 0.000 0.989 339 E CA 1.249 57.680 56.400 0.052 0.000 0.800 339 E CB -0.246 29.474 29.700 0.033 0.000 0.746 339 E HN 0.281 nan 8.360 nan 0.000 0.452 340 L N 0.298 121.565 121.223 0.074 0.000 2.005 340 L HA -0.227 4.095 4.340 -0.031 0.000 0.207 340 L C 2.271 179.177 176.870 0.060 0.000 1.072 340 L CA 2.156 57.033 54.840 0.063 0.000 0.744 340 L CB -0.525 41.582 42.059 0.079 0.000 0.895 340 L HN 0.277 nan 8.230 nan 0.000 0.433 341 H N 0.243 119.332 119.070 0.030 0.000 2.319 341 H HA -0.215 4.323 4.556 -0.031 0.000 0.297 341 H C 1.845 177.189 175.328 0.026 0.000 1.097 341 H CA 2.484 58.550 56.048 0.031 0.000 1.285 341 H CB 0.125 29.908 29.762 0.034 0.000 1.368 341 H HN 0.399 nan 8.280 nan 0.000 0.495 342 D N -0.202 120.265 120.400 0.111 0.000 2.178 342 D HA -0.122 4.499 4.640 -0.031 0.000 0.202 342 D C 2.268 178.567 176.300 -0.002 0.000 0.974 342 D CA 0.805 54.839 54.000 0.058 0.000 0.841 342 D CB -0.405 40.436 40.800 0.069 0.000 0.953 342 D HN 0.338 nan 8.370 nan 0.000 0.478 343 L N 0.591 121.810 121.223 -0.006 0.000 2.017 343 L HA -0.139 4.182 4.340 -0.031 0.000 0.208 343 L C 2.109 178.952 176.870 -0.046 0.000 1.073 343 L CA 1.426 56.256 54.840 -0.017 0.000 0.745 343 L CB -0.549 41.505 42.059 -0.007 0.000 0.894 343 L HN -0.132 nan 8.230 nan 0.000 0.432 344 V N -0.849 119.013 119.914 -0.087 0.000 2.261 344 V HA -0.268 3.834 4.120 -0.031 0.000 0.246 344 V C 2.524 178.547 176.094 -0.117 0.000 1.047 344 V CA 1.768 63.999 62.300 -0.114 0.000 1.015 344 V CB -0.584 31.135 31.823 -0.173 0.000 0.642 344 V HN 0.378 nan 8.190 nan 0.000 0.446 345 V N 1.057 120.876 119.914 -0.158 0.000 2.427 345 V HA -0.202 3.899 4.120 -0.031 0.000 0.248 345 V C 2.650 178.720 176.094 -0.041 0.000 1.051 345 V CA 2.131 64.374 62.300 -0.096 0.000 1.048 345 V CB -0.792 30.990 31.823 -0.069 0.000 0.666 345 V HN 0.762 nan 8.190 nan 0.000 0.456 346 S N -0.637 115.045 115.700 -0.030 0.000 2.428 346 S HA -0.174 4.278 4.470 -0.031 0.000 0.230 346 S C 1.877 176.468 174.600 -0.016 0.000 1.014 346 S CA 1.603 59.794 58.200 -0.014 0.000 0.957 346 S CB -0.603 62.593 63.200 -0.007 0.000 0.784 346 S HN 0.564 nan 8.310 nan 0.000 0.499 347 T N 2.002 116.541 114.554 -0.024 0.000 2.812 347 T HA -0.027 4.304 4.350 -0.031 0.000 0.264 347 T C 2.081 176.770 174.700 -0.017 0.000 1.042 347 T CA 1.411 63.499 62.100 -0.019 0.000 1.140 347 T CB -0.627 68.228 68.868 -0.023 0.000 0.870 347 T HN 0.555 nan 8.240 nan 0.000 0.445 348 S N 0.176 115.862 115.700 -0.023 0.000 2.368 348 S HA -0.169 4.283 4.470 -0.031 0.000 0.225 348 S C 2.421 177.017 174.600 -0.007 0.000 1.030 348 S CA 1.409 59.600 58.200 -0.015 0.000 0.999 348 S CB -0.926 62.263 63.200 -0.019 0.000 0.844 348 S HN 0.669 nan 8.310 nan 0.000 0.459 349 C N 1.100 120.395 119.300 -0.008 0.000 2.429 349 C HA -0.060 4.381 4.460 -0.031 0.000 0.277 349 C C 2.407 177.395 174.990 -0.003 0.000 1.262 349 C CA 1.586 60.602 59.018 -0.004 0.000 1.733 349 C CB -1.652 26.086 27.740 -0.004 0.000 2.010 349 C HN 0.797 nan 8.230 nan 0.000 0.483 350 D N -0.204 120.194 120.400 -0.004 0.000 2.117 350 D HA -0.108 4.514 4.640 -0.031 0.000 0.198 350 D C 2.124 178.424 176.300 -0.001 0.000 0.982 350 D CA 1.573 55.572 54.000 -0.003 0.000 0.828 350 D CB -0.027 40.770 40.800 -0.004 0.000 0.967 350 D HN 0.341 nan 8.370 nan 0.000 0.464 351 V N 0.512 120.425 119.914 -0.002 0.000 2.295 351 V HA -0.211 3.891 4.120 -0.031 0.000 0.246 351 V C 2.538 178.634 176.094 0.004 0.000 1.049 351 V CA 1.405 63.706 62.300 0.001 0.000 1.024 351 V CB -0.416 31.408 31.823 0.001 0.000 0.648 351 V HN 0.297 nan 8.190 nan 0.000 0.447 352 I N -0.401 120.172 120.570 0.004 0.000 2.226 352 I HA -0.253 3.899 4.170 -0.031 0.000 0.245 352 I C 2.655 178.775 176.117 0.006 0.000 1.100 352 I CA 1.337 62.642 61.300 0.007 0.000 1.374 352 I CB -0.425 37.580 38.000 0.009 0.000 1.057 352 I HN 0.333 nan 8.210 nan 0.000 0.413 353 Q N 0.228 120.030 119.800 0.003 0.000 2.224 353 Q HA -0.134 4.188 4.340 -0.031 0.000 0.203 353 Q C 2.356 178.357 176.000 0.002 0.000 0.970 353 Q CA 1.708 57.512 55.803 0.002 0.000 0.865 353 Q CB -0.280 28.458 28.738 0.001 0.000 0.922 353 Q HN 0.608 nan 8.270 nan 0.000 0.445 354 S N -0.226 115.476 115.700 0.003 0.000 2.555 354 S HA 0.004 4.455 4.470 -0.031 0.000 0.230 354 S C 0.900 175.502 174.600 0.004 0.000 0.978 354 S CA -0.270 57.931 58.200 0.003 0.000 0.934 354 S CB 0.041 63.242 63.200 0.002 0.000 0.766 354 S HN 0.164 nan 8.310 nan 0.000 0.533 355 R N 0.000 120.503 120.500 0.005 0.000 2.786 355 R HA 0.000 4.322 4.340 -0.031 0.000 0.208 355 R CA 0.000 56.103 56.100 0.005 0.000 0.921 355 R CB 0.000 30.304 30.300 0.007 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535