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 1qn5_1_A DATA FIRST_RESID 16 DATA SEQUENCE KHPSGIVPTL QNIVSTVNLD CKLDLKAIAL QARNAEYNPK RFAAVIMRIR DATA SEQUENCE EPKTTALIFA SGKMVCTGAK SEDFSKMAAR KYARIVQKLG FPAKFKDFKI DATA SEQUENCE QNIVGSCDVK FPIRLEGLAY SHAAFSSYEP ELFPGLIYRM KVPKIVLLIF DATA SEQUENCE VSGKIVITGA KMRDETYKAF ENIYPVLSEF RKI 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.276 176.600 -0.541 0.000 0.988 16 K CA 0.000 56.097 56.287 -0.316 0.000 0.838 16 K CB 0.000 32.290 32.500 -0.350 0.000 1.064 17 H N 1.312 120.344 119.070 -0.063 0.000 2.380 17 H HA 0.309 4.864 4.556 -0.000 0.000 0.231 17 H C -2.241 173.048 175.328 -0.065 0.000 1.415 17 H CA -1.401 54.604 56.048 -0.072 0.000 1.433 17 H CB 1.645 31.331 29.762 -0.126 0.000 1.544 17 H HN -0.025 nan 8.280 nan 0.000 0.503 18 P HA -0.199 nan 4.420 nan 0.000 0.217 18 P C 1.807 179.070 177.300 -0.062 0.000 1.148 18 P CA 1.628 64.716 63.100 -0.020 0.000 0.834 18 P CB 0.351 32.039 31.700 -0.020 0.000 0.783 19 S N -1.987 113.630 115.700 -0.138 0.000 2.447 19 S HA 0.056 4.526 4.470 -0.000 0.000 0.233 19 S C 1.833 176.307 174.600 -0.211 0.000 1.006 19 S CA 0.898 58.863 58.200 -0.391 0.000 0.957 19 S CB -1.429 61.329 63.200 -0.736 0.000 0.773 19 S HN 0.317 nan 8.310 nan 0.000 0.507 20 G N 0.767 109.523 108.800 -0.073 0.000 2.159 20 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 20 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 20 G C -0.054 174.805 174.900 -0.067 0.000 0.977 20 G CA 0.316 45.390 45.100 -0.044 0.000 0.652 20 G HN 0.601 nan 8.290 nan 0.000 0.531 21 I N 0.560 121.090 120.570 -0.067 0.000 2.465 21 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 21 I C -0.128 175.833 176.117 -0.260 0.000 1.014 21 I CA -1.245 59.987 61.300 -0.114 0.000 1.093 21 I CB 2.288 40.279 38.000 -0.014 0.000 1.267 21 I HN -0.132 nan 8.210 nan 0.000 0.431 22 V N 7.152 126.824 119.914 -0.402 0.000 2.350 22 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 22 V C -2.197 173.662 176.094 -0.392 0.000 1.014 22 V CA -1.806 60.129 62.300 -0.608 0.000 0.831 22 V CB 1.135 32.517 31.823 -0.736 0.000 1.000 22 V HN 0.585 nan 8.190 nan 0.000 0.433 23 P HA 0.063 nan 4.420 nan 0.000 0.263 23 P C 0.036 177.313 177.300 -0.038 0.000 1.175 23 P CA 0.431 63.408 63.100 -0.204 0.000 0.761 23 P CB 0.231 31.900 31.700 -0.051 0.000 0.794 24 T N 4.321 118.841 114.554 -0.057 0.000 2.780 24 T HA 0.278 4.628 4.350 -0.000 0.000 0.294 24 T C 0.406 175.122 174.700 0.027 0.000 0.949 24 T CA -0.459 61.636 62.100 -0.008 0.000 1.074 24 T CB 0.056 68.908 68.868 -0.027 0.000 0.910 24 T HN 0.170 nan 8.240 nan 0.000 0.501 25 L N 3.822 125.080 121.223 0.059 0.000 2.410 25 L HA 0.186 4.526 4.340 -0.000 0.000 0.273 25 L C 1.385 178.287 176.870 0.053 0.000 1.152 25 L CA -0.262 54.611 54.840 0.056 0.000 0.855 25 L CB 0.564 42.665 42.059 0.070 0.000 1.129 25 L HN 0.654 nan 8.230 nan 0.000 0.463 26 Q N 1.728 121.554 119.800 0.043 0.000 2.391 26 Q HA 0.181 4.521 4.340 -0.000 0.000 0.243 26 Q C -0.171 175.855 176.000 0.044 0.000 0.874 26 Q CA 0.263 56.089 55.803 0.038 0.000 0.950 26 Q CB 0.822 29.575 28.738 0.026 0.000 1.103 26 Q HN 0.662 nan 8.270 nan 0.000 0.544 27 N N 0.065 118.794 118.700 0.048 0.000 2.371 27 N HA 0.316 5.055 4.740 -0.000 0.000 0.280 27 N C -1.854 173.691 175.510 0.057 0.000 1.084 27 N CA -0.258 52.824 53.050 0.052 0.000 0.892 27 N CB 1.415 39.925 38.487 0.039 0.000 1.653 27 N HN -0.188 nan 8.380 nan 0.000 0.480 28 I N 2.580 123.195 120.570 0.075 0.000 2.545 28 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 28 I C -0.589 175.573 176.117 0.074 0.000 1.040 28 I CA -0.899 60.448 61.300 0.077 0.000 1.068 28 I CB 1.669 39.739 38.000 0.117 0.000 1.251 28 I HN 0.251 nan 8.210 nan 0.000 0.424 29 V N 5.058 124.999 119.914 0.045 0.000 2.409 29 V HA 0.587 4.706 4.120 -0.000 0.000 0.291 29 V C 0.115 176.207 176.094 -0.005 0.000 1.020 29 V CA -0.337 61.981 62.300 0.031 0.000 0.848 29 V CB 1.808 33.637 31.823 0.011 0.000 0.990 29 V HN 0.955 nan 8.190 nan 0.000 0.430 30 S N 2.901 118.600 115.700 -0.002 0.000 2.632 30 S HA 0.939 5.409 4.470 -0.000 0.000 0.289 30 S C -0.431 174.099 174.600 -0.116 0.000 1.115 30 S CA -0.555 57.567 58.200 -0.129 0.000 0.889 30 S CB 2.439 65.573 63.200 -0.109 0.000 1.116 30 S HN 0.877 nan 8.310 nan 0.000 0.486 31 T N -1.886 112.517 114.554 -0.252 0.000 2.906 31 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 31 T C -0.945 173.620 174.700 -0.226 0.000 1.061 31 T CA -0.798 61.205 62.100 -0.161 0.000 1.000 31 T CB 1.365 70.149 68.868 -0.140 0.000 1.103 31 T HN 1.324 nan 8.240 nan 0.000 0.486 32 V N 1.097 120.925 119.914 -0.143 0.000 3.120 32 V HA 0.693 4.813 4.120 -0.000 0.000 0.303 32 V C -1.721 174.283 176.094 -0.149 0.000 1.238 32 V CA -0.951 61.218 62.300 -0.217 0.000 1.008 32 V CB 2.448 34.017 31.823 -0.424 0.000 1.064 32 V HN 1.102 nan 8.190 nan 0.000 0.434 33 N N 4.241 122.851 118.700 -0.151 0.000 2.469 33 N HA 0.407 5.147 4.740 -0.000 0.000 0.253 33 N C 0.595 176.078 175.510 -0.045 0.000 0.970 33 N CA -0.361 52.644 53.050 -0.076 0.000 0.940 33 N CB 1.134 39.586 38.487 -0.058 0.000 1.128 33 N HN 0.693 nan 8.380 nan 0.000 0.503 34 L N 1.300 122.518 121.223 -0.008 0.000 2.465 34 L HA 0.018 4.358 4.340 -0.000 0.000 0.224 34 L C 0.231 177.130 176.870 0.049 0.000 1.145 34 L CA 0.337 55.202 54.840 0.041 0.000 0.834 34 L CB -0.387 41.698 42.059 0.042 0.000 0.944 34 L HN 0.576 nan 8.230 nan 0.000 0.451 35 D N 0.478 120.893 120.400 0.025 0.000 2.705 35 D HA -0.190 4.449 4.640 -0.000 0.000 0.240 35 D C -0.665 175.660 176.300 0.042 0.000 1.137 35 D CA 0.829 54.847 54.000 0.030 0.000 0.677 35 D CB -0.934 39.888 40.800 0.038 0.000 1.049 35 D HN 0.516 nan 8.370 nan 0.000 0.427 36 C N -0.902 118.421 119.300 0.038 0.000 3.276 36 C HA 0.470 4.930 4.460 -0.000 0.000 0.394 36 C C -0.092 174.922 174.990 0.039 0.000 1.065 36 C CA -1.530 57.522 59.018 0.057 0.000 1.159 36 C CB 0.989 28.788 27.740 0.098 0.000 1.527 36 C HN 0.221 nan 8.230 nan 0.000 0.571 37 K N 1.635 122.064 120.400 0.048 0.000 2.355 37 K HA 0.558 4.877 4.320 -0.000 0.000 0.270 37 K C -0.492 176.113 176.600 0.008 0.000 1.003 37 K CA 0.102 56.403 56.287 0.025 0.000 0.957 37 K CB 0.570 33.094 32.500 0.040 0.000 0.939 37 K HN 0.673 nan 8.250 nan 0.000 0.482 38 L N 1.430 122.587 121.223 -0.109 0.000 2.354 38 L HA 0.248 4.588 4.340 -0.000 0.000 0.269 38 L C -0.206 176.542 176.870 -0.205 0.000 1.005 38 L CA -0.948 53.680 54.840 -0.355 0.000 0.819 38 L CB 1.760 43.513 42.059 -0.510 0.000 1.311 38 L HN 0.549 nan 8.230 nan 0.000 0.423 39 D N 2.321 122.623 120.400 -0.164 0.000 2.443 39 D HA 0.244 4.884 4.640 -0.000 0.000 0.221 39 D C 0.837 177.054 176.300 -0.139 0.000 1.097 39 D CA -0.227 53.781 54.000 0.013 0.000 0.865 39 D CB 1.251 42.207 40.800 0.260 0.000 1.034 39 D HN 0.420 nan 8.370 nan 0.000 0.511 40 L N 2.850 123.918 121.223 -0.258 0.000 2.141 40 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 40 L C 2.184 178.789 176.870 -0.441 0.000 1.094 40 L CA 0.670 55.186 54.840 -0.540 0.000 0.763 40 L CB -0.231 41.233 42.059 -0.991 0.000 0.908 40 L HN 0.221 nan 8.230 nan 0.000 0.437 41 K N 0.530 120.864 120.400 -0.110 0.000 2.057 41 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 41 K C 2.212 178.844 176.600 0.054 0.000 1.050 41 K CA 1.381 57.718 56.287 0.084 0.000 0.935 41 K CB -0.499 32.091 32.500 0.151 0.000 0.715 41 K HN 0.226 nan 8.250 nan 0.000 0.439 42 A N 1.175 124.034 122.820 0.065 0.000 1.933 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 42 A C 2.287 179.932 177.584 0.103 0.000 1.175 42 A CA 1.298 53.401 52.037 0.110 0.000 0.628 42 A CB -0.547 18.572 19.000 0.197 0.000 0.814 42 A HN 0.217 nan 8.150 nan 0.000 0.444 43 I N -0.436 120.163 120.570 0.047 0.000 2.202 43 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 43 I C 2.918 179.031 176.117 -0.008 0.000 1.091 43 I CA 1.042 62.346 61.300 0.006 0.000 1.368 43 I CB -0.346 37.568 38.000 -0.143 0.000 1.058 43 I HN 0.344 nan 8.210 nan 0.000 0.410 44 A N 0.678 123.477 122.820 -0.034 0.000 2.015 44 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 44 A C 2.276 179.892 177.584 0.054 0.000 1.163 44 A CA 1.218 53.269 52.037 0.024 0.000 0.646 44 A CB -0.544 18.517 19.000 0.102 0.000 0.806 44 A HN 0.382 nan 8.150 nan 0.000 0.448 45 L N -1.538 119.719 121.223 0.056 0.000 2.127 45 L HA -0.133 4.206 4.340 -0.000 0.000 0.203 45 L C 2.817 179.716 176.870 0.048 0.000 1.080 45 L CA 1.139 56.012 54.840 0.055 0.000 0.768 45 L CB -0.579 41.515 42.059 0.057 0.000 0.924 45 L HN 0.444 nan 8.230 nan 0.000 0.444 46 Q N 0.234 120.066 119.800 0.053 0.000 2.062 46 Q HA 0.063 4.403 4.340 -0.000 0.000 0.196 46 Q C 0.828 176.856 176.000 0.048 0.000 0.967 46 Q CA 0.830 56.664 55.803 0.051 0.000 0.832 46 Q CB 0.022 28.800 28.738 0.067 0.000 0.899 46 Q HN 0.415 nan 8.270 nan 0.000 0.442 47 A N 0.795 123.645 122.820 0.050 0.000 2.269 47 A HA 0.251 4.571 4.320 -0.000 0.000 0.302 47 A C 0.537 178.145 177.584 0.040 0.000 1.266 47 A CA -0.308 51.756 52.037 0.046 0.000 0.894 47 A CB 0.678 19.708 19.000 0.050 0.000 1.147 47 A HN 0.099 nan 8.150 nan 0.000 0.537 48 R N 2.306 122.828 120.500 0.037 0.000 2.148 48 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 48 R C 1.619 177.941 176.300 0.037 0.000 1.103 48 R CA 1.756 57.876 56.100 0.034 0.000 0.983 48 R CB -0.311 30.006 30.300 0.028 0.000 0.874 48 R HN 0.819 nan 8.270 nan 0.000 0.451 49 N N 0.143 118.868 118.700 0.042 0.000 2.364 49 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 49 N C -0.319 175.222 175.510 0.051 0.000 1.022 49 N CA 1.034 54.115 53.050 0.052 0.000 0.883 49 N CB -0.081 38.447 38.487 0.070 0.000 0.965 49 N HN 0.287 nan 8.380 nan 0.000 0.438 50 A N -0.188 122.657 122.820 0.041 0.000 2.264 50 A HA 0.565 4.885 4.320 -0.000 0.000 0.304 50 A C -0.506 177.102 177.584 0.041 0.000 1.100 50 A CA -0.433 51.621 52.037 0.028 0.000 0.839 50 A CB 0.627 19.630 19.000 0.004 0.000 1.121 50 A HN 0.388 nan 8.150 nan 0.000 0.496 51 E N -0.515 119.714 120.200 0.049 0.000 2.275 51 E HA 0.433 4.782 4.350 -0.000 0.000 0.270 51 E C -2.171 174.520 176.600 0.151 0.000 0.882 51 E CA -0.399 56.048 56.400 0.079 0.000 0.758 51 E CB 2.349 32.083 29.700 0.056 0.000 1.195 51 E HN 0.517 nan 8.360 nan 0.000 0.419 52 Y N 2.840 123.131 120.300 -0.016 0.000 2.354 52 Y HA 0.356 4.906 4.550 -0.000 0.000 0.330 52 Y C -1.506 174.389 175.900 -0.008 0.000 1.011 52 Y CA -1.438 56.647 58.100 -0.025 0.000 1.099 52 Y CB 1.202 39.641 38.460 -0.036 0.000 1.179 52 Y HN 0.479 nan 8.280 nan 0.000 0.442 53 N N 8.526 127.119 118.700 -0.179 0.000 2.750 53 N HA 0.191 4.931 4.740 -0.000 0.000 0.253 53 N C -2.641 172.688 175.510 -0.301 0.000 1.408 53 N CA -1.313 51.591 53.050 -0.243 0.000 0.780 53 N CB 1.770 40.223 38.487 -0.058 0.000 1.191 53 N HN 0.368 nan 8.380 nan 0.000 0.511 54 P HA -0.245 nan 4.420 nan 0.000 0.216 54 P C 1.273 178.487 177.300 -0.144 0.000 1.154 54 P CA 1.855 64.727 63.100 -0.379 0.000 0.865 54 P CB 0.326 31.765 31.700 -0.434 0.000 0.789 55 K N -1.619 118.707 120.400 -0.124 0.000 2.439 55 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 55 K C 1.942 178.539 176.600 -0.004 0.000 1.041 55 K CA 1.184 57.440 56.287 -0.052 0.000 0.970 55 K CB -0.378 32.092 32.500 -0.050 0.000 0.773 55 K HN -0.015 nan 8.250 nan 0.000 0.479 56 R N -0.908 119.601 120.500 0.015 0.000 2.142 56 R HA 0.330 4.670 4.340 -0.000 0.000 0.204 56 R C -0.526 175.905 176.300 0.217 0.000 1.059 56 R CA 0.388 56.536 56.100 0.081 0.000 1.055 56 R CB 0.297 30.633 30.300 0.059 0.000 0.976 56 R HN 0.316 nan 8.270 nan 0.000 0.483 57 F N -1.116 118.830 119.950 -0.007 0.000 2.635 57 F HA 0.390 4.916 4.527 -0.000 0.000 0.314 57 F C -0.180 175.664 175.800 0.074 0.000 1.119 57 F CA -1.134 56.890 58.000 0.040 0.000 1.000 57 F CB 1.514 40.537 39.000 0.038 0.000 1.278 57 F HN 0.003 nan 8.300 nan 0.000 0.446 58 A N 3.503 126.003 122.820 -0.535 0.000 2.263 58 A HA 0.563 4.883 4.320 -0.000 0.000 0.205 58 A C 0.454 177.849 177.584 -0.315 0.000 1.226 58 A CA 0.984 52.850 52.037 -0.284 0.000 0.810 58 A CB -1.194 17.697 19.000 -0.180 0.000 0.784 58 A HN 1.020 nan 8.150 nan 0.000 0.486 59 A N -1.233 121.307 122.820 -0.466 0.000 2.423 59 A HA 0.642 4.962 4.320 -0.000 0.000 0.304 59 A C -0.532 176.939 177.584 -0.189 0.000 1.104 59 A CA -0.449 51.224 52.037 -0.606 0.000 0.757 59 A CB 1.231 19.534 19.000 -1.161 0.000 1.313 59 A HN 0.287 nan 8.150 nan 0.000 0.423 60 V N 2.048 121.748 119.914 -0.356 0.000 2.461 60 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 60 V C -0.247 175.743 176.094 -0.173 0.000 1.047 60 V CA 0.123 62.290 62.300 -0.221 0.000 0.955 60 V CB 0.850 32.468 31.823 -0.341 0.000 0.988 60 V HN 0.617 nan 8.190 nan 0.000 0.471 61 I N 6.406 126.942 120.570 -0.058 0.000 2.321 61 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 61 I C -0.025 176.064 176.117 -0.047 0.000 0.998 61 I CA 0.160 61.425 61.300 -0.057 0.000 1.227 61 I CB 1.191 39.191 38.000 -0.000 0.000 1.368 61 I HN 0.547 nan 8.210 nan 0.000 0.466 62 M N 6.547 126.098 119.600 -0.082 0.000 2.518 62 M HA 0.604 5.084 4.480 -0.000 0.000 0.300 62 M C -1.399 174.949 176.300 0.080 0.000 1.175 62 M CA -0.504 54.797 55.300 0.001 0.000 0.890 62 M CB 2.383 34.983 32.600 -0.001 0.000 1.710 62 M HN 0.518 nan 8.290 nan 0.000 0.453 63 R N 3.481 124.099 120.500 0.197 0.000 2.771 63 R HA 0.772 5.112 4.340 -0.000 0.000 0.274 63 R C -1.283 175.150 176.300 0.222 0.000 0.987 63 R CA -0.830 55.419 56.100 0.249 0.000 0.908 63 R CB 2.500 32.871 30.300 0.118 0.000 1.213 63 R HN 0.801 nan 8.270 nan 0.000 0.468 64 I N -2.271 118.395 120.570 0.159 0.000 2.934 64 I HA 0.492 4.662 4.170 -0.000 0.000 0.306 64 I C 0.507 176.617 176.117 -0.012 0.000 1.110 64 I CA -1.168 60.127 61.300 -0.009 0.000 1.019 64 I CB 2.696 40.569 38.000 -0.212 0.000 1.227 64 I HN 0.471 nan 8.210 nan 0.000 0.434 65 R N 0.699 121.178 120.500 -0.036 0.000 2.093 65 R HA 0.192 4.532 4.340 -0.000 0.000 0.224 65 R C -0.300 175.959 176.300 -0.067 0.000 1.101 65 R CA 0.871 56.947 56.100 -0.039 0.000 0.979 65 R CB 0.181 30.459 30.300 -0.036 0.000 0.877 65 R HN 0.635 nan 8.270 nan 0.000 0.441 66 E N 0.349 120.497 120.200 -0.086 0.000 2.281 66 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 66 E C -2.634 173.901 176.600 -0.109 0.000 0.893 66 E CA -2.124 54.209 56.400 -0.111 0.000 0.798 66 E CB 2.215 31.859 29.700 -0.095 0.000 1.245 66 E HN -0.060 nan 8.360 nan 0.000 0.410 67 P HA 0.099 nan 4.420 nan 0.000 0.275 67 P C -0.260 176.977 177.300 -0.104 0.000 1.227 67 P CA -0.377 62.610 63.100 -0.188 0.000 0.781 67 P CB 0.713 32.318 31.700 -0.159 0.000 0.906 68 K N 2.918 123.251 120.400 -0.112 0.000 2.361 68 K HA 0.168 4.488 4.320 -0.000 0.000 0.283 68 K C -0.276 176.334 176.600 0.017 0.000 1.078 68 K CA 0.448 56.711 56.287 -0.041 0.000 1.041 68 K CB -0.603 31.867 32.500 -0.050 0.000 0.932 68 K HN 0.614 nan 8.250 nan 0.000 0.462 69 T N -0.072 114.534 114.554 0.087 0.000 2.816 69 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 69 T C -0.683 174.149 174.700 0.221 0.000 1.230 69 T CA -0.919 61.281 62.100 0.166 0.000 1.007 69 T CB 1.912 70.938 68.868 0.264 0.000 1.289 69 T HN 0.247 nan 8.240 nan 0.000 0.508 70 T N 1.067 115.714 114.554 0.154 0.000 2.879 70 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 70 T C -0.516 174.129 174.700 -0.091 0.000 0.993 70 T CA -0.566 61.569 62.100 0.058 0.000 0.975 70 T CB 1.296 70.177 68.868 0.023 0.000 0.981 70 T HN 1.090 nan 8.240 nan 0.000 0.439 71 A N 3.415 126.019 122.820 -0.362 0.000 2.325 71 A HA 0.888 5.208 4.320 -0.000 0.000 0.333 71 A C -0.823 176.587 177.584 -0.290 0.000 1.155 71 A CA -0.754 50.979 52.037 -0.506 0.000 0.814 71 A CB 0.696 18.945 19.000 -1.250 0.000 1.206 71 A HN 0.826 nan 8.150 nan 0.000 0.482 72 L N 2.814 123.928 121.223 -0.182 0.000 2.316 72 L HA 0.481 4.820 4.340 -0.000 0.000 0.280 72 L C -1.002 175.651 176.870 -0.361 0.000 1.006 72 L CA -0.110 54.605 54.840 -0.209 0.000 0.836 72 L CB 1.149 43.239 42.059 0.053 0.000 1.221 72 L HN 0.563 nan 8.230 nan 0.000 0.418 73 I N 3.128 123.386 120.570 -0.520 0.000 2.339 73 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 73 I C -0.574 175.161 176.117 -0.637 0.000 0.994 73 I CA -0.264 60.785 61.300 -0.417 0.000 1.191 73 I CB 1.218 39.043 38.000 -0.292 0.000 1.343 73 I HN 0.309 nan 8.210 nan 0.000 0.458 74 F N 3.189 123.048 119.950 -0.152 0.000 2.470 74 F HA 0.498 5.025 4.527 -0.000 0.000 0.329 74 F C 1.339 177.035 175.800 -0.174 0.000 1.072 74 F CA -0.635 57.266 58.000 -0.165 0.000 0.989 74 F CB 1.472 40.388 39.000 -0.141 0.000 1.193 74 F HN 0.492 nan 8.300 nan 0.000 0.481 75 A N 0.557 123.381 122.820 0.006 0.000 1.978 75 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 75 A C 2.159 179.730 177.584 -0.022 0.000 1.170 75 A CA 2.110 54.116 52.037 -0.051 0.000 0.636 75 A CB -1.225 17.759 19.000 -0.027 0.000 0.810 75 A HN 0.779 nan 8.150 nan 0.000 0.448 76 S N -1.975 113.737 115.700 0.020 0.000 2.474 76 S HA 0.272 4.742 4.470 -0.000 0.000 0.235 76 S C 1.586 176.183 174.600 -0.006 0.000 0.997 76 S CA 1.308 59.508 58.200 -0.000 0.000 0.949 76 S CB -0.438 62.750 63.200 -0.020 0.000 0.766 76 S HN 1.953 nan 8.310 nan 0.000 0.517 77 G N 0.422 109.219 108.800 -0.004 0.000 2.194 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 77 G C 0.015 174.920 174.900 0.009 0.000 0.987 77 G CA -0.004 45.087 45.100 -0.015 0.000 0.635 77 G HN 0.460 nan 8.290 nan 0.000 0.520 78 K N 0.213 120.634 120.400 0.035 0.000 2.202 78 K HA 0.680 5.000 4.320 -0.000 0.000 0.264 78 K C 0.204 176.898 176.600 0.157 0.000 1.010 78 K CA -0.173 56.134 56.287 0.033 0.000 0.940 78 K CB 1.411 33.877 32.500 -0.057 0.000 0.983 78 K HN 0.498 nan 8.250 nan 0.000 0.475 79 M N 1.365 121.029 119.600 0.107 0.000 2.371 79 M HA 0.260 4.740 4.480 -0.000 0.000 0.287 79 M C -1.718 174.646 176.300 0.107 0.000 1.149 79 M CA -0.757 54.625 55.300 0.136 0.000 0.929 79 M CB 1.908 34.537 32.600 0.048 0.000 1.683 79 M HN 0.183 nan 8.290 nan 0.000 0.470 80 V N 3.509 123.517 119.914 0.156 0.000 2.435 80 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 80 V C -0.845 175.278 176.094 0.047 0.000 1.030 80 V CA -0.662 61.703 62.300 0.107 0.000 0.881 80 V CB 1.532 33.463 31.823 0.180 0.000 0.983 80 V HN 0.967 nan 8.190 nan 0.000 0.445 81 C N 5.403 124.743 119.300 0.067 0.000 2.345 81 C HA 0.876 5.336 4.460 -0.000 0.000 0.323 81 C C 0.403 175.454 174.990 0.102 0.000 1.276 81 C CA 0.027 59.103 59.018 0.096 0.000 1.543 81 C CB 0.311 28.189 27.740 0.229 0.000 2.211 81 C HN 1.092 nan 8.230 nan 0.000 0.493 82 T N 1.649 116.256 114.554 0.087 0.000 2.916 82 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 82 T C 0.810 175.565 174.700 0.090 0.000 1.064 82 T CA 0.332 62.478 62.100 0.077 0.000 1.011 82 T CB 1.417 70.311 68.868 0.043 0.000 1.152 82 T HN 2.165 nan 8.240 nan 0.000 0.510 83 G N 0.258 109.103 108.800 0.074 0.000 2.234 83 G HA2 0.036 3.996 3.960 -0.000 0.000 0.235 83 G HA3 0.036 3.996 3.960 -0.000 0.000 0.235 83 G C 0.509 175.451 174.900 0.070 0.000 0.997 83 G CA 0.015 45.154 45.100 0.065 0.000 0.623 83 G HN 1.600 nan 8.290 nan 0.000 0.514 84 A N 0.106 122.990 122.820 0.108 0.000 2.466 84 A HA 0.594 4.914 4.320 -0.000 0.000 0.238 84 A C 1.327 178.992 177.584 0.135 0.000 1.074 84 A CA 1.002 53.117 52.037 0.129 0.000 0.774 84 A CB 0.347 19.476 19.000 0.215 0.000 1.015 84 A HN 0.167 nan 8.150 nan 0.000 0.498 85 K N 0.184 120.684 120.400 0.166 0.000 2.404 85 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 85 K C 0.405 177.158 176.600 0.255 0.000 1.023 85 K CA 1.015 57.411 56.287 0.183 0.000 1.094 85 K CB -0.206 32.379 32.500 0.142 0.000 0.841 85 K HN 0.860 nan 8.250 nan 0.000 0.523 86 S N -1.266 114.627 115.700 0.321 0.000 2.615 86 S HA 0.316 4.786 4.470 -0.000 0.000 0.269 86 S C 0.310 175.010 174.600 0.166 0.000 1.161 86 S CA -0.694 57.621 58.200 0.193 0.000 0.817 86 S CB 1.415 64.669 63.200 0.090 0.000 1.131 86 S HN -0.101 nan 8.310 nan 0.000 0.467 87 E N 1.017 121.278 120.200 0.101 0.000 2.077 87 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 87 E C 0.936 177.616 176.600 0.133 0.000 0.989 87 E CA 1.781 58.265 56.400 0.140 0.000 0.800 87 E CB -0.170 29.596 29.700 0.110 0.000 0.746 87 E HN 0.643 nan 8.360 nan 0.000 0.452 88 D N -0.266 120.129 120.400 -0.007 0.000 2.117 88 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 88 D C 1.595 177.874 176.300 -0.035 0.000 0.987 88 D CA 0.815 54.758 54.000 -0.095 0.000 0.829 88 D CB -0.230 40.417 40.800 -0.255 0.000 0.961 88 D HN 0.099 nan 8.370 nan 0.000 0.460 89 F N 0.966 120.946 119.950 0.049 0.000 2.171 89 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 89 F C 2.753 178.601 175.800 0.081 0.000 1.090 89 F CA 0.594 58.621 58.000 0.045 0.000 1.293 89 F CB -0.978 38.050 39.000 0.046 0.000 1.013 89 F HN -0.107 nan 8.300 nan 0.000 0.486 90 S N -0.339 115.555 115.700 0.323 0.000 2.356 90 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 90 S C 2.271 177.075 174.600 0.340 0.000 1.032 90 S CA 1.551 59.947 58.200 0.327 0.000 1.005 90 S CB -0.288 63.115 63.200 0.338 0.000 0.867 90 S HN 0.374 nan 8.310 nan 0.000 0.449 91 K N 0.144 120.668 120.400 0.208 0.000 2.097 91 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 91 K C 2.347 178.897 176.600 -0.084 0.000 1.049 91 K CA 1.392 57.537 56.287 -0.236 0.000 0.933 91 K CB -0.271 31.823 32.500 -0.677 0.000 0.717 91 K HN 0.438 nan 8.250 nan 0.000 0.442 92 M N 0.117 119.707 119.600 -0.016 0.000 2.117 92 M HA -0.156 4.323 4.480 -0.000 0.000 0.262 92 M C 2.017 178.328 176.300 0.017 0.000 1.065 92 M CA 1.794 57.085 55.300 -0.016 0.000 1.114 92 M CB -0.088 32.553 32.600 0.068 0.000 1.361 92 M HN 0.282 nan 8.290 nan 0.000 0.408 93 A N 0.012 122.892 122.820 0.100 0.000 1.898 93 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 93 A C 2.264 179.952 177.584 0.174 0.000 1.181 93 A CA 1.670 53.743 52.037 0.060 0.000 0.620 93 A CB -1.077 18.021 19.000 0.162 0.000 0.819 93 A HN 0.619 nan 8.150 nan 0.000 0.442 94 A N -0.158 122.882 122.820 0.368 0.000 1.908 94 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 94 A C 2.229 180.120 177.584 0.512 0.000 1.181 94 A CA 1.772 54.143 52.037 0.556 0.000 0.627 94 A CB -0.461 18.937 19.000 0.663 0.000 0.818 94 A HN 0.522 nan 8.150 nan 0.000 0.445 95 R N -0.261 120.357 120.500 0.196 0.000 2.096 95 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 95 R C 2.220 178.497 176.300 -0.038 0.000 1.127 95 R CA 1.759 57.767 56.100 -0.153 0.000 0.968 95 R CB -0.195 29.830 30.300 -0.458 0.000 0.861 95 R HN 0.554 nan 8.270 nan 0.000 0.440 96 K N -0.753 119.613 120.400 -0.057 0.000 2.025 96 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 96 K C 1.934 178.501 176.600 -0.054 0.000 1.049 96 K CA 1.489 57.707 56.287 -0.115 0.000 0.933 96 K CB -0.216 32.142 32.500 -0.236 0.000 0.714 96 K HN 0.165 nan 8.250 nan 0.000 0.438 97 Y N 1.031 121.377 120.300 0.077 0.000 2.165 97 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 97 Y C 2.515 178.468 175.900 0.089 0.000 1.155 97 Y CA 1.143 59.289 58.100 0.077 0.000 1.164 97 Y CB -0.745 37.770 38.460 0.091 0.000 0.978 97 Y HN 0.100 nan 8.280 nan 0.000 0.513 98 A N -0.028 122.970 122.820 0.296 0.000 1.933 98 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 98 A C 2.301 179.976 177.584 0.153 0.000 1.175 98 A CA 1.903 54.087 52.037 0.246 0.000 0.628 98 A CB -0.664 18.553 19.000 0.361 0.000 0.814 98 A HN 0.433 nan 8.150 nan 0.000 0.444 99 R N -0.310 120.247 120.500 0.095 0.000 2.090 99 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 99 R C 1.869 178.211 176.300 0.069 0.000 1.110 99 R CA 1.360 57.493 56.100 0.055 0.000 0.973 99 R CB -0.398 29.905 30.300 0.004 0.000 0.869 99 R HN 0.534 nan 8.270 nan 0.000 0.440 100 I N 0.103 120.720 120.570 0.079 0.000 2.208 100 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 100 I C 2.033 178.218 176.117 0.114 0.000 1.097 100 I CA 1.105 62.457 61.300 0.086 0.000 1.363 100 I CB -0.155 37.909 38.000 0.107 0.000 1.051 100 I HN 0.060 nan 8.210 nan 0.000 0.413 101 V N 0.241 120.233 119.914 0.129 0.000 2.358 101 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 101 V C 2.392 178.620 176.094 0.223 0.000 1.047 101 V CA 1.713 64.102 62.300 0.147 0.000 1.035 101 V CB -0.686 31.181 31.823 0.073 0.000 0.658 101 V HN 0.454 nan 8.190 nan 0.000 0.452 102 Q N 0.004 119.902 119.800 0.163 0.000 2.030 102 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 102 Q C 2.301 178.369 176.000 0.113 0.000 0.986 102 Q CA 1.767 57.655 55.803 0.142 0.000 0.843 102 Q CB -0.256 28.539 28.738 0.095 0.000 0.904 102 Q HN 0.570 nan 8.270 nan 0.000 0.420 103 K N 0.058 120.512 120.400 0.089 0.000 2.360 103 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 103 K C 1.408 178.048 176.600 0.067 0.000 1.046 103 K CA 0.499 56.822 56.287 0.061 0.000 0.945 103 K CB 0.047 32.575 32.500 0.047 0.000 0.750 103 K HN 0.070 nan 8.250 nan 0.000 0.464 104 L N -0.187 121.112 121.223 0.128 0.000 2.599 104 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 104 L C 0.869 177.761 176.870 0.037 0.000 1.141 104 L CA 1.015 55.943 54.840 0.146 0.000 0.877 104 L CB -0.067 42.155 42.059 0.271 0.000 1.009 104 L HN 0.404 nan 8.230 nan 0.000 0.447 105 G N -1.607 107.181 108.800 -0.020 0.000 2.145 105 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.176 105 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.176 105 G C -0.089 174.527 174.900 -0.474 0.000 1.013 105 G CA -0.362 44.590 45.100 -0.246 0.000 0.689 105 G HN 0.133 nan 8.290 nan 0.000 0.506 106 F N 0.311 120.270 119.950 0.014 0.000 2.540 106 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 106 F C -1.783 174.032 175.800 0.024 0.000 1.104 106 F CA -2.558 55.452 58.000 0.016 0.000 0.913 106 F CB 2.409 41.417 39.000 0.015 0.000 1.170 106 F HN -0.122 nan 8.300 nan 0.000 0.450 107 P HA 0.131 nan 4.420 nan 0.000 0.235 107 P C -0.572 176.807 177.300 0.132 0.000 1.765 107 P CA 0.174 63.347 63.100 0.120 0.000 1.034 107 P CB -0.186 31.564 31.700 0.084 0.000 1.984 108 A N 3.379 126.290 122.820 0.152 0.000 2.409 108 A HA 0.339 4.659 4.320 -0.000 0.000 0.267 108 A C 0.704 178.371 177.584 0.137 0.000 1.127 108 A CA -0.052 52.069 52.037 0.139 0.000 0.795 108 A CB 0.587 19.676 19.000 0.148 0.000 1.061 108 A HN 0.155 nan 8.150 nan 0.000 0.502 109 K N 0.498 120.982 120.400 0.140 0.000 2.512 109 K HA 0.576 4.896 4.320 -0.000 0.000 0.272 109 K C -1.193 175.572 176.600 0.274 0.000 1.033 109 K CA -0.395 55.991 56.287 0.165 0.000 1.096 109 K CB 0.360 32.932 32.500 0.120 0.000 1.498 109 K HN 0.587 nan 8.250 nan 0.000 0.629 110 F N 1.239 121.224 119.950 0.059 0.000 2.824 110 F HA 0.235 4.762 4.527 -0.000 0.000 0.368 110 F C -0.523 175.330 175.800 0.088 0.000 1.398 110 F CA -0.503 57.543 58.000 0.078 0.000 1.142 110 F CB 0.682 39.716 39.000 0.057 0.000 1.997 110 F HN 0.169 nan 8.300 nan 0.000 0.598 111 K N 2.316 122.720 120.400 0.006 0.000 2.156 111 K HA 0.287 4.606 4.320 -0.000 0.000 0.271 111 K C -0.103 176.466 176.600 -0.052 0.000 0.995 111 K CA -0.083 56.208 56.287 0.007 0.000 0.890 111 K CB 0.698 33.209 32.500 0.018 0.000 1.073 111 K HN 0.445 nan 8.250 nan 0.000 0.454 112 D N 2.678 123.078 120.400 -0.001 0.000 2.723 112 D HA -0.256 4.384 4.640 -0.000 0.000 0.236 112 D C -0.385 175.880 176.300 -0.057 0.000 1.138 112 D CA 0.783 54.772 54.000 -0.019 0.000 0.676 112 D CB -1.530 39.244 40.800 -0.044 0.000 1.069 112 D HN 0.454 nan 8.370 nan 0.000 0.430 113 F N 1.463 121.315 119.950 -0.165 0.000 2.608 113 F HA 0.164 4.691 4.527 -0.000 0.000 0.380 113 F C 0.623 176.387 175.800 -0.061 0.000 1.083 113 F CA 0.504 58.392 58.000 -0.186 0.000 1.266 113 F CB 0.500 39.438 39.000 -0.102 0.000 1.076 113 F HN -0.065 nan 8.300 nan 0.000 0.574 114 K N 7.234 127.047 120.400 -0.978 0.000 2.525 114 K HA 0.363 4.682 4.320 -0.000 0.000 0.254 114 K C -1.650 174.536 176.600 -0.690 0.000 0.934 114 K CA -0.873 55.029 56.287 -0.642 0.000 0.802 114 K CB 1.277 33.595 32.500 -0.304 0.000 1.295 114 K HN 0.493 nan 8.250 nan 0.000 0.433 115 I N 4.888 125.210 120.570 -0.414 0.000 2.379 115 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 115 I C 1.146 177.174 176.117 -0.148 0.000 1.063 115 I CA 0.263 61.430 61.300 -0.221 0.000 1.351 115 I CB 1.270 39.232 38.000 -0.063 0.000 1.410 115 I HN 0.701 nan 8.210 nan 0.000 0.505 116 Q N 3.925 123.651 119.800 -0.124 0.000 2.373 116 Q HA 0.116 4.456 4.340 -0.000 0.000 0.210 116 Q C 0.214 176.186 176.000 -0.047 0.000 0.913 116 Q CA 0.535 56.287 55.803 -0.085 0.000 0.911 116 Q CB 0.412 29.099 28.738 -0.084 0.000 1.040 116 Q HN 0.670 nan 8.270 nan 0.000 0.521 117 N N -0.430 118.252 118.700 -0.031 0.000 2.555 117 N HA 0.360 5.100 4.740 -0.000 0.000 0.265 117 N C -1.940 173.569 175.510 -0.001 0.000 1.135 117 N CA -0.285 52.757 53.050 -0.013 0.000 0.925 117 N CB 1.420 39.903 38.487 -0.007 0.000 1.662 117 N HN -0.118 nan 8.380 nan 0.000 0.489 118 I N 1.941 122.510 120.570 -0.002 0.000 2.498 118 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 118 I C -0.717 175.405 176.117 0.008 0.000 1.032 118 I CA -1.077 60.225 61.300 0.002 0.000 1.073 118 I CB 2.115 40.102 38.000 -0.022 0.000 1.251 118 I HN 0.165 nan 8.210 nan 0.000 0.426 119 V N 4.692 124.618 119.914 0.020 0.000 2.448 119 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 119 V C 0.388 176.499 176.094 0.028 0.000 1.025 119 V CA -0.366 61.951 62.300 0.029 0.000 0.859 119 V CB 1.457 33.301 31.823 0.035 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.431 120 G N 2.627 111.445 108.800 0.030 0.000 2.630 120 G HA2 0.829 4.788 3.960 -0.000 0.000 0.296 120 G HA3 0.829 4.788 3.960 -0.000 0.000 0.296 120 G C -0.799 174.115 174.900 0.022 0.000 1.285 120 G CA -0.335 44.779 45.100 0.024 0.000 0.958 120 G HN 1.003 nan 8.290 nan 0.000 0.479 121 S N -2.092 113.603 115.700 -0.008 0.000 2.550 121 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 121 S C -0.374 174.170 174.600 -0.094 0.000 1.145 121 S CA -0.303 57.885 58.200 -0.020 0.000 0.852 121 S CB 1.053 64.257 63.200 0.006 0.000 1.119 121 S HN 1.974 nan 8.310 nan 0.000 0.465 122 C N -0.051 119.178 119.300 -0.117 0.000 3.332 122 C HA 0.912 5.372 4.460 -0.000 0.000 0.329 122 C C -1.795 173.138 174.990 -0.094 0.000 1.434 122 C CA -0.670 58.234 59.018 -0.189 0.000 1.314 122 C CB 0.854 28.310 27.740 -0.472 0.000 1.664 122 C HN 0.970 nan 8.230 nan 0.000 0.457 123 D N 0.093 120.443 120.400 -0.085 0.000 2.620 123 D HA 0.453 5.093 4.640 -0.000 0.000 0.252 123 D C 0.676 176.967 176.300 -0.015 0.000 1.207 123 D CA -0.388 53.589 54.000 -0.039 0.000 0.884 123 D CB 2.063 42.840 40.800 -0.037 0.000 1.262 123 D HN 0.984 nan 8.370 nan 0.000 0.552 124 V N 1.370 121.252 119.914 -0.054 0.000 3.461 124 V HA 0.172 4.292 4.120 -0.000 0.000 0.267 124 V C 0.769 176.780 176.094 -0.138 0.000 1.186 124 V CA 0.296 62.542 62.300 -0.091 0.000 1.154 124 V CB -1.076 30.498 31.823 -0.416 0.000 0.802 124 V HN 0.734 nan 8.190 nan 0.000 0.474 125 K N 0.489 120.833 120.400 -0.093 0.000 3.129 125 K HA -0.195 4.125 4.320 -0.000 0.000 0.273 125 K C -0.382 176.312 176.600 0.157 0.000 1.123 125 K CA 1.365 57.673 56.287 0.036 0.000 0.800 125 K CB -2.070 30.491 32.500 0.101 0.000 1.238 125 K HN 0.961 nan 8.250 nan 0.000 0.492 126 F N -3.100 116.887 119.950 0.062 0.000 2.650 126 F HA 0.626 5.153 4.527 -0.000 0.000 0.310 126 F C -3.027 172.795 175.800 0.036 0.000 1.112 126 F CA -2.862 55.161 58.000 0.039 0.000 0.986 126 F CB 1.084 40.098 39.000 0.024 0.000 1.285 126 F HN -0.296 nan 8.300 nan 0.000 0.440 127 P HA 0.300 nan 4.420 nan 0.000 0.274 127 P C -0.819 176.611 177.300 0.217 0.000 1.231 127 P CA -0.102 63.094 63.100 0.160 0.000 0.790 127 P CB 1.647 33.420 31.700 0.121 0.000 0.951 128 I N 1.961 122.604 120.570 0.123 0.000 2.530 128 I HA 0.344 4.514 4.170 -0.000 0.000 0.297 128 I C 1.040 177.197 176.117 0.067 0.000 1.011 128 I CA -0.995 60.376 61.300 0.117 0.000 1.107 128 I CB 1.476 39.495 38.000 0.032 0.000 1.285 128 I HN 0.268 nan 8.210 nan 0.000 0.436 129 R N 5.080 125.640 120.500 0.102 0.000 2.608 129 R HA 0.320 4.660 4.340 -0.000 0.000 0.277 129 R C 1.081 177.357 176.300 -0.041 0.000 1.341 129 R CA -0.279 55.865 56.100 0.073 0.000 1.199 129 R CB 0.439 30.838 30.300 0.164 0.000 1.156 129 R HN 0.592 nan 8.270 nan 0.000 0.558 130 L N 0.947 122.065 121.223 -0.175 0.000 2.012 130 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 130 L C 2.298 178.912 176.870 -0.428 0.000 1.073 130 L CA 1.330 55.889 54.840 -0.470 0.000 0.748 130 L CB -0.285 41.211 42.059 -0.939 0.000 0.891 130 L HN 0.442 nan 8.230 nan 0.000 0.431 131 E N 0.754 120.870 120.200 -0.140 0.000 2.110 131 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 131 E C 2.095 178.703 176.600 0.014 0.000 0.988 131 E CA 1.473 57.928 56.400 0.092 0.000 0.804 131 E CB -0.415 29.406 29.700 0.202 0.000 0.745 131 E HN 0.351 nan 8.360 nan 0.000 0.458 132 G N 0.627 109.404 108.800 -0.037 0.000 2.408 132 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 132 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 132 G C 1.651 176.221 174.900 -0.549 0.000 1.150 132 G CA 0.695 45.764 45.100 -0.053 0.000 0.776 132 G HN 0.359 nan 8.290 nan 0.000 0.542 133 L N 0.494 121.248 121.223 -0.783 0.000 2.056 133 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 133 L C 3.211 179.887 176.870 -0.324 0.000 1.078 133 L CA 1.456 55.701 54.840 -0.992 0.000 0.749 133 L CB -0.244 41.456 42.059 -0.599 0.000 0.901 133 L HN 0.273 nan 8.230 nan 0.000 0.433 134 A N -0.771 121.958 122.820 -0.151 0.000 1.883 134 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 134 A C 2.149 179.800 177.584 0.113 0.000 1.186 134 A CA 1.928 53.988 52.037 0.039 0.000 0.624 134 A CB -1.194 17.875 19.000 0.116 0.000 0.822 134 A HN 0.605 nan 8.150 nan 0.000 0.444 135 Y N 1.984 122.272 120.300 -0.019 0.000 2.128 135 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 135 Y C 2.870 178.783 175.900 0.022 0.000 1.154 135 Y CA 2.155 60.262 58.100 0.012 0.000 1.149 135 Y CB -0.350 38.120 38.460 0.018 0.000 0.976 135 Y HN 0.425 nan 8.280 nan 0.000 0.505 136 S N -1.806 113.944 115.700 0.083 0.000 2.515 136 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 136 S C 0.267 174.766 174.600 -0.168 0.000 0.987 136 S CA 1.028 59.235 58.200 0.012 0.000 0.936 136 S CB -0.516 62.822 63.200 0.230 0.000 0.766 136 S HN 0.601 nan 8.310 nan 0.000 0.528 137 H N 0.013 119.093 119.070 0.018 0.000 2.779 137 H HA 0.653 5.209 4.556 -0.000 0.000 0.230 137 H C 1.289 176.672 175.328 0.092 0.000 1.365 137 H CA -0.108 56.028 56.048 0.147 0.000 1.086 137 H CB 0.113 30.012 29.762 0.229 0.000 2.038 137 H HN 0.323 nan 8.280 nan 0.000 0.558 138 A N 0.918 123.762 122.820 0.039 0.000 1.948 138 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 138 A C 2.381 179.919 177.584 -0.076 0.000 1.177 138 A CA 1.943 53.966 52.037 -0.023 0.000 0.636 138 A CB -0.611 18.332 19.000 -0.095 0.000 0.815 138 A HN 0.534 nan 8.150 nan 0.000 0.449 139 A N -2.230 120.498 122.820 -0.153 0.000 2.168 139 A HA 0.249 4.569 4.320 -0.000 0.000 0.215 139 A C 1.540 178.764 177.584 -0.600 0.000 1.152 139 A CA 1.127 52.928 52.037 -0.395 0.000 0.716 139 A CB -0.490 18.177 19.000 -0.556 0.000 0.794 139 A HN 0.519 nan 8.150 nan 0.000 0.465 140 F N -0.947 118.865 119.950 -0.231 0.000 2.752 140 F HA 0.230 4.757 4.527 -0.000 0.000 0.310 140 F C 0.824 176.331 175.800 -0.488 0.000 1.097 140 F CA 0.010 57.727 58.000 -0.473 0.000 1.238 140 F CB 0.245 38.677 39.000 -0.947 0.000 1.061 140 F HN -0.099 nan 8.300 nan 0.000 0.591 141 S N -0.355 115.291 115.700 -0.089 0.000 2.608 141 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 141 S C -0.187 174.432 174.600 0.032 0.000 1.146 141 S CA -0.614 57.581 58.200 -0.008 0.000 1.043 141 S CB 1.732 64.981 63.200 0.082 0.000 1.037 141 S HN -0.041 nan 8.310 nan 0.000 0.520 142 S N 2.099 117.847 115.700 0.080 0.000 2.789 142 S HA 0.399 4.869 4.470 -0.000 0.000 0.286 142 S C -1.842 172.878 174.600 0.201 0.000 1.153 142 S CA -0.504 57.756 58.200 0.101 0.000 1.084 142 S CB 0.549 63.789 63.200 0.066 0.000 1.036 142 S HN 0.629 nan 8.310 nan 0.000 0.484 143 Y N 3.096 123.416 120.300 0.033 0.000 2.349 143 Y HA 0.491 5.041 4.550 -0.000 0.000 0.324 143 Y C -0.880 175.042 175.900 0.037 0.000 1.005 143 Y CA -1.128 56.992 58.100 0.033 0.000 1.240 143 Y CB 0.884 39.355 38.460 0.018 0.000 1.117 143 Y HN 0.457 nan 8.280 nan 0.000 0.463 144 E N 8.367 128.450 120.200 -0.196 0.000 2.873 144 E HA 0.220 4.570 4.350 -0.000 0.000 0.232 144 E C -2.246 174.193 176.600 -0.269 0.000 1.123 144 E CA -1.868 54.386 56.400 -0.244 0.000 0.809 144 E CB 1.276 30.937 29.700 -0.065 0.000 1.366 144 E HN 0.467 nan 8.360 nan 0.000 0.400 145 P HA -0.206 nan 4.420 nan 0.000 0.217 145 P C 0.785 178.012 177.300 -0.122 0.000 1.148 145 P CA 1.275 64.189 63.100 -0.309 0.000 0.834 145 P CB 0.564 32.039 31.700 -0.374 0.000 0.783 146 E N -0.744 119.389 120.200 -0.111 0.000 2.268 146 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 146 E C 2.151 178.750 176.600 -0.002 0.000 0.995 146 E CA 0.607 56.979 56.400 -0.046 0.000 0.836 146 E CB -0.289 29.384 29.700 -0.046 0.000 0.763 146 E HN 0.324 nan 8.360 nan 0.000 0.491 147 L N -0.876 120.357 121.223 0.016 0.000 2.185 147 L HA 0.159 4.499 4.340 -0.000 0.000 0.198 147 L C 0.453 177.439 176.870 0.194 0.000 1.079 147 L CA 0.238 55.127 54.840 0.082 0.000 0.780 147 L CB 0.320 42.422 42.059 0.072 0.000 0.955 147 L HN 0.018 nan 8.230 nan 0.000 0.462 148 F N 0.728 120.690 119.950 0.020 0.000 2.574 148 F HA 0.398 4.925 4.527 -0.000 0.000 0.313 148 F C -2.101 173.763 175.800 0.106 0.000 1.130 148 F CA -2.461 55.584 58.000 0.075 0.000 0.936 148 F CB 1.657 40.707 39.000 0.084 0.000 1.219 148 F HN -0.256 nan 8.300 nan 0.000 0.445 149 P HA 0.062 nan 4.420 nan 0.000 0.226 149 P C 0.465 177.693 177.300 -0.121 0.000 1.153 149 P CA 0.733 63.711 63.100 -0.202 0.000 0.777 149 P CB 0.253 31.857 31.700 -0.160 0.000 0.794 150 G N 0.422 108.922 108.800 -0.500 0.000 2.412 150 G HA2 0.466 4.426 3.960 -0.000 0.000 0.318 150 G HA3 0.466 4.426 3.960 -0.000 0.000 0.318 150 G C -1.138 173.729 174.900 -0.054 0.000 1.146 150 G CA -0.690 44.067 45.100 -0.571 0.000 0.882 150 G HN 0.228 nan 8.290 nan 0.000 0.501 151 L N 2.182 123.287 121.223 -0.196 0.000 2.305 151 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 151 L C -0.404 176.480 176.870 0.024 0.000 1.085 151 L CA -1.000 53.832 54.840 -0.014 0.000 0.813 151 L CB 0.616 42.529 42.059 -0.243 0.000 1.157 151 L HN 0.207 nan 8.230 nan 0.000 0.436 152 I N 5.842 126.485 120.570 0.122 0.000 2.301 152 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 152 I C -0.637 175.561 176.117 0.134 0.000 1.046 152 I CA -0.066 61.301 61.300 0.112 0.000 1.282 152 I CB 0.179 38.232 38.000 0.089 0.000 1.409 152 I HN 0.547 nan 8.210 nan 0.000 0.484 153 Y N 6.844 127.157 120.300 0.023 0.000 2.356 153 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 153 Y C 0.263 176.211 175.900 0.080 0.000 0.958 153 Y CA -0.694 57.435 58.100 0.048 0.000 1.196 153 Y CB 0.877 39.329 38.460 -0.013 0.000 1.137 153 Y HN 0.436 nan 8.280 nan 0.000 0.485 154 R N 6.984 127.495 120.500 0.018 0.000 2.391 154 R HA 0.240 4.580 4.340 -0.000 0.000 0.310 154 R C -0.326 176.082 176.300 0.180 0.000 1.174 154 R CA -0.412 55.745 56.100 0.094 0.000 1.118 154 R CB 0.529 30.845 30.300 0.026 0.000 1.134 154 R HN 0.716 nan 8.270 nan 0.000 0.524 155 M N 2.868 122.657 119.600 0.315 0.000 2.219 155 M HA 0.022 4.501 4.480 -0.000 0.000 0.353 155 M C 0.629 177.076 176.300 0.246 0.000 1.304 155 M CA 0.665 56.172 55.300 0.344 0.000 1.115 155 M CB 0.706 33.486 32.600 0.299 0.000 1.664 155 M HN 0.393 nan 8.290 nan 0.000 0.459 156 K N 2.827 123.398 120.400 0.286 0.000 2.166 156 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 156 K C -0.437 176.246 176.600 0.138 0.000 1.052 156 K CA 0.612 57.021 56.287 0.203 0.000 0.969 156 K CB 0.501 33.145 32.500 0.241 0.000 0.761 156 K HN 0.518 nan 8.250 nan 0.000 0.459 157 V N 4.130 124.123 119.914 0.132 0.000 2.398 157 V HA 0.200 4.319 4.120 -0.000 0.000 0.282 157 V C -2.415 173.726 176.094 0.079 0.000 1.014 157 V CA -1.775 60.580 62.300 0.091 0.000 0.838 157 V CB 1.497 33.368 31.823 0.079 0.000 1.018 157 V HN 0.087 nan 8.190 nan 0.000 0.432 158 P HA 0.198 nan 4.420 nan 0.000 0.276 158 P C -0.570 176.779 177.300 0.082 0.000 1.261 158 P CA -0.709 62.432 63.100 0.068 0.000 0.800 158 P CB 1.254 32.988 31.700 0.055 0.000 1.066 159 K N 1.732 122.173 120.400 0.068 0.000 2.095 159 K HA 0.207 4.527 4.320 -0.000 0.000 0.258 159 K C -0.599 176.043 176.600 0.070 0.000 1.120 159 K CA 0.013 56.342 56.287 0.071 0.000 1.026 159 K CB -0.586 31.943 32.500 0.049 0.000 1.256 159 K HN 0.325 nan 8.250 nan 0.000 0.360 160 I N 3.474 124.101 120.570 0.096 0.000 2.769 160 I HA 0.248 4.418 4.170 -0.000 0.000 0.298 160 I C -0.471 175.722 176.117 0.126 0.000 1.128 160 I CA -1.014 60.343 61.300 0.095 0.000 1.031 160 I CB 2.116 40.173 38.000 0.094 0.000 1.235 160 I HN 0.073 nan 8.210 nan 0.000 0.423 161 V N 5.990 125.968 119.914 0.107 0.000 2.398 161 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 161 V C -0.281 175.890 176.094 0.128 0.000 1.026 161 V CA -0.546 61.827 62.300 0.122 0.000 0.868 161 V CB 1.735 33.606 31.823 0.080 0.000 0.982 161 V HN 0.383 nan 8.190 nan 0.000 0.443 162 L N 5.992 127.311 121.223 0.161 0.000 2.329 162 L HA 0.600 4.940 4.340 -0.000 0.000 0.279 162 L C -0.441 176.490 176.870 0.101 0.000 1.014 162 L CA -0.205 54.711 54.840 0.126 0.000 0.814 162 L CB 1.661 43.770 42.059 0.084 0.000 1.257 162 L HN 0.410 nan 8.230 nan 0.000 0.424 163 L N 4.580 125.854 121.223 0.086 0.000 2.298 163 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 163 L C -0.684 176.064 176.870 -0.202 0.000 1.013 163 L CA -0.339 54.487 54.840 -0.023 0.000 0.824 163 L CB 1.155 43.321 42.059 0.178 0.000 1.221 163 L HN 0.491 nan 8.230 nan 0.000 0.418 164 I N 3.220 123.555 120.570 -0.393 0.000 2.339 164 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 164 I C -0.509 175.242 176.117 -0.610 0.000 0.994 164 I CA -0.250 60.846 61.300 -0.340 0.000 1.191 164 I CB 1.158 39.035 38.000 -0.205 0.000 1.343 164 I HN 0.320 nan 8.210 nan 0.000 0.458 165 F N 4.194 124.127 119.950 -0.029 0.000 2.497 165 F HA 0.346 4.872 4.527 -0.000 0.000 0.331 165 F C 1.229 176.995 175.800 -0.058 0.000 1.060 165 F CA -0.754 57.217 58.000 -0.049 0.000 0.989 165 F CB 1.003 39.978 39.000 -0.042 0.000 1.245 165 F HN 0.088 nan 8.300 nan 0.000 0.486 166 V N 0.424 120.416 119.914 0.130 0.000 2.469 166 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 166 V C 2.070 178.209 176.094 0.075 0.000 1.064 166 V CA 2.298 64.640 62.300 0.070 0.000 1.066 166 V CB -1.023 30.845 31.823 0.075 0.000 0.667 166 V HN 0.898 nan 8.190 nan 0.000 0.461 167 S N 0.016 115.773 115.700 0.094 0.000 2.474 167 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 167 S C 1.757 176.368 174.600 0.018 0.000 0.997 167 S CA 1.081 59.312 58.200 0.052 0.000 0.949 167 S CB 0.103 63.321 63.200 0.030 0.000 0.766 167 S HN 1.222 nan 8.310 nan 0.000 0.517 168 G N -0.080 108.728 108.800 0.012 0.000 2.176 168 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 168 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 168 G C -0.030 174.853 174.900 -0.028 0.000 0.986 168 G CA -0.006 45.033 45.100 -0.101 0.000 0.643 168 G HN 0.529 nan 8.290 nan 0.000 0.522 169 K N 0.825 121.265 120.400 0.068 0.000 2.298 169 K HA 0.662 4.982 4.320 -0.000 0.000 0.280 169 K C 0.385 177.136 176.600 0.251 0.000 1.032 169 K CA -0.127 56.217 56.287 0.095 0.000 0.958 169 K CB 0.513 33.023 32.500 0.017 0.000 0.978 169 K HN 0.212 nan 8.250 nan 0.000 0.472 170 I N 3.105 123.788 120.570 0.189 0.000 2.569 170 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 170 I C -0.728 175.506 176.117 0.195 0.000 1.088 170 I CA -0.972 60.463 61.300 0.225 0.000 1.047 170 I CB 1.638 39.753 38.000 0.193 0.000 1.237 170 I HN 0.147 nan 8.210 nan 0.000 0.421 171 V N 6.594 126.660 119.914 0.254 0.000 2.513 171 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 171 V C -0.050 176.135 176.094 0.153 0.000 1.035 171 V CA -0.505 61.912 62.300 0.194 0.000 0.889 171 V CB 2.506 34.484 31.823 0.259 0.000 0.988 171 V HN 0.476 nan 8.190 nan 0.000 0.440 172 I N 3.684 124.321 120.570 0.112 0.000 2.439 172 I HA 0.562 4.732 4.170 -0.000 0.000 0.285 172 I C -0.167 175.995 176.117 0.076 0.000 1.021 172 I CA -0.079 61.283 61.300 0.104 0.000 1.091 172 I CB 2.081 40.148 38.000 0.112 0.000 1.242 172 I HN 0.628 nan 8.210 nan 0.000 0.439 173 T N 3.037 117.635 114.554 0.073 0.000 2.883 173 T HA 0.697 5.046 4.350 -0.000 0.000 0.296 173 T C 0.498 175.224 174.700 0.042 0.000 1.117 173 T CA 0.375 62.505 62.100 0.050 0.000 1.006 173 T CB 1.782 70.678 68.868 0.048 0.000 1.191 173 T HN 0.972 nan 8.240 nan 0.000 0.508 174 G N 0.853 109.669 108.800 0.025 0.000 2.201 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.212 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.212 174 G C 0.337 175.243 174.900 0.010 0.000 0.994 174 G CA 0.118 45.229 45.100 0.019 0.000 0.644 174 G HN 1.267 nan 8.290 nan 0.000 0.508 175 A N 0.174 122.996 122.820 0.005 0.000 2.388 175 A HA 0.709 5.028 4.320 -0.000 0.000 0.257 175 A C 1.054 178.626 177.584 -0.020 0.000 1.095 175 A CA 0.741 52.772 52.037 -0.010 0.000 0.791 175 A CB 0.455 19.437 19.000 -0.029 0.000 1.029 175 A HN 0.282 nan 8.150 nan 0.000 0.489 176 K N 0.772 121.159 120.400 -0.023 0.000 2.353 176 K HA 0.232 4.552 4.320 -0.000 0.000 0.195 176 K C -0.533 176.049 176.600 -0.029 0.000 1.031 176 K CA 0.380 56.650 56.287 -0.028 0.000 1.079 176 K CB 0.229 32.712 32.500 -0.029 0.000 0.857 176 K HN 0.665 nan 8.250 nan 0.000 0.535 177 M N 0.517 120.094 119.600 -0.037 0.000 2.326 177 M HA 0.215 4.695 4.480 -0.000 0.000 0.292 177 M C 0.676 176.914 176.300 -0.103 0.000 1.081 177 M CA -0.357 54.915 55.300 -0.046 0.000 0.919 177 M CB 1.855 34.439 32.600 -0.027 0.000 1.634 177 M HN -0.006 nan 8.290 nan 0.000 0.451 178 R N 0.261 120.667 120.500 -0.156 0.000 2.127 178 R HA -0.134 4.205 4.340 -0.000 0.000 0.238 178 R C 0.305 176.259 176.300 -0.577 0.000 1.134 178 R CA 1.820 57.695 56.100 -0.375 0.000 0.975 178 R CB -0.137 29.936 30.300 -0.380 0.000 0.865 178 R HN 0.465 nan 8.270 nan 0.000 0.447 179 D N 0.983 121.235 120.400 -0.246 0.000 2.263 179 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 179 D C 1.381 177.667 176.300 -0.023 0.000 0.971 179 D CA 1.071 55.033 54.000 -0.063 0.000 0.867 179 D CB -0.004 40.827 40.800 0.052 0.000 0.929 179 D HN 0.545 nan 8.370 nan 0.000 0.492 180 E N -0.416 119.747 120.200 -0.062 0.000 2.158 180 E HA -0.059 4.290 4.350 -0.000 0.000 0.191 180 E C 1.855 178.462 176.600 0.011 0.000 0.982 180 E CA 0.845 57.243 56.400 -0.004 0.000 0.823 180 E CB 0.128 29.823 29.700 -0.007 0.000 0.766 180 E HN 0.151 nan 8.360 nan 0.000 0.468 181 T N 0.530 115.038 114.554 -0.077 0.000 2.737 181 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 181 T C 1.424 176.218 174.700 0.157 0.000 1.038 181 T CA 1.083 63.167 62.100 -0.026 0.000 1.144 181 T CB -0.302 68.461 68.868 -0.176 0.000 0.866 181 T HN 0.154 nan 8.240 nan 0.000 0.434 182 Y N 1.589 121.979 120.300 0.149 0.000 2.145 182 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 182 Y C 2.516 178.541 175.900 0.207 0.000 1.145 182 Y CA 0.121 58.354 58.100 0.222 0.000 1.148 182 Y CB -0.712 37.895 38.460 0.244 0.000 0.981 182 Y HN 0.056 nan 8.280 nan 0.000 0.507 183 K N 0.477 121.046 120.400 0.282 0.000 2.057 183 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 183 K C 2.223 178.909 176.600 0.143 0.000 1.049 183 K CA 1.147 57.536 56.287 0.170 0.000 0.931 183 K CB -0.276 32.289 32.500 0.107 0.000 0.714 183 K HN 0.276 nan 8.250 nan 0.000 0.440 184 A N 0.678 123.588 122.820 0.150 0.000 1.933 184 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 184 A C 1.999 179.663 177.584 0.133 0.000 1.175 184 A CA 1.341 53.450 52.037 0.120 0.000 0.628 184 A CB -0.723 18.351 19.000 0.123 0.000 0.814 184 A HN 0.449 nan 8.150 nan 0.000 0.444 185 F N 0.880 120.881 119.950 0.085 0.000 2.146 185 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 185 F C 2.187 178.049 175.800 0.102 0.000 1.096 185 F CA 1.872 59.925 58.000 0.089 0.000 1.275 185 F CB -0.114 38.961 39.000 0.125 0.000 1.008 185 F HN 0.206 nan 8.300 nan 0.000 0.480 186 E N 0.483 120.687 120.200 0.008 0.000 2.110 186 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 186 E C 1.871 178.416 176.600 -0.091 0.000 0.988 186 E CA 1.025 57.377 56.400 -0.081 0.000 0.804 186 E CB -0.592 29.139 29.700 0.050 0.000 0.745 186 E HN 0.456 nan 8.360 nan 0.000 0.458 187 N N 0.773 119.437 118.700 -0.060 0.000 2.142 187 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 187 N C 1.850 177.273 175.510 -0.144 0.000 1.023 187 N CA 0.556 53.564 53.050 -0.069 0.000 0.852 187 N CB -0.263 38.200 38.487 -0.040 0.000 0.998 187 N HN 0.120 nan 8.380 nan 0.000 0.424 188 I N 0.046 120.483 120.570 -0.221 0.000 2.617 188 I HA -0.133 4.037 4.170 -0.000 0.000 0.256 188 I C 1.839 177.783 176.117 -0.288 0.000 1.167 188 I CA 0.443 61.550 61.300 -0.321 0.000 1.469 188 I CB -0.383 37.395 38.000 -0.370 0.000 1.098 188 I HN 0.061 nan 8.210 nan 0.000 0.436 189 Y N 3.095 123.113 120.300 -0.471 0.000 2.069 189 Y HA -0.238 4.311 4.550 -0.000 0.000 0.278 189 Y C -0.619 175.191 175.900 -0.149 0.000 1.175 189 Y CA 2.542 60.398 58.100 -0.406 0.000 1.134 189 Y CB -1.831 36.312 38.460 -0.529 0.000 0.965 189 Y HN 0.229 nan 8.280 nan 0.000 0.498 190 P HA -0.136 nan 4.420 nan 0.000 0.220 190 P C 1.733 178.952 177.300 -0.135 0.000 1.148 190 P CA 1.840 64.862 63.100 -0.129 0.000 0.803 190 P CB -0.067 31.614 31.700 -0.030 0.000 0.782 191 V N 0.437 120.279 119.914 -0.121 0.000 2.379 191 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 191 V C 2.822 178.928 176.094 0.021 0.000 1.044 191 V CA 1.360 63.639 62.300 -0.035 0.000 1.036 191 V CB -1.206 30.511 31.823 -0.178 0.000 0.664 191 V HN -0.001 nan 8.190 nan 0.000 0.453 192 L N -0.074 121.091 121.223 -0.096 0.000 2.046 192 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 192 L C 2.639 179.591 176.870 0.136 0.000 1.077 192 L CA 1.679 56.525 54.840 0.009 0.000 0.747 192 L CB -0.753 41.245 42.059 -0.101 0.000 0.896 192 L HN 0.306 nan 8.230 nan 0.000 0.432 193 S N -0.507 115.145 115.700 -0.081 0.000 2.368 193 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 193 S C 1.896 176.344 174.600 -0.252 0.000 1.030 193 S CA 1.418 59.461 58.200 -0.262 0.000 0.999 193 S CB -0.207 62.773 63.200 -0.366 0.000 0.844 193 S HN 0.438 nan 8.310 nan 0.000 0.459 194 E N -0.015 120.050 120.200 -0.226 0.000 2.160 194 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 194 E C 0.089 176.322 176.600 -0.612 0.000 0.991 194 E CA 0.936 57.096 56.400 -0.399 0.000 0.810 194 E CB -0.024 29.429 29.700 -0.411 0.000 0.742 194 E HN 0.519 nan 8.360 nan 0.000 0.466 195 F N 0.708 120.634 119.950 -0.039 0.000 2.837 195 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 195 F C 0.591 176.399 175.800 0.013 0.000 1.161 195 F CA -0.478 57.516 58.000 -0.010 0.000 1.353 195 F CB 0.238 39.236 39.000 -0.005 0.000 0.951 195 F HN -0.173 nan 8.300 nan 0.000 0.508 196 R N 1.961 122.479 120.500 0.030 0.000 2.537 196 R HA 0.090 4.430 4.340 -0.000 0.000 0.280 196 R C 0.195 176.526 176.300 0.051 0.000 1.058 196 R CA -0.281 55.847 56.100 0.045 0.000 1.057 196 R CB 0.523 30.642 30.300 -0.303 0.000 0.973 196 R HN 0.116 nan 8.270 nan 0.000 0.438 197 K N 6.053 126.518 120.400 0.109 0.000 2.285 197 K HA 0.144 4.463 4.320 -0.000 0.000 0.286 197 K C -0.152 176.474 176.600 0.043 0.000 1.072 197 K CA -0.596 55.737 56.287 0.077 0.000 0.913 197 K CB 0.491 33.046 32.500 0.091 0.000 1.067 197 K HN 0.438 nan 8.250 nan 0.000 0.479 198 I N 0.000 120.580 120.570 0.016 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.300 61.300 0.000 0.000 1.566 198 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494