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 1ynj_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKAPVFTATT QGDHYGEFVL EPLERGFGVT LGNPLRRILL SSIPGTAVTS DATA SEQUENCE VYIEDVLHEF STIPGVKEDV VEIILNLKEL VVRFLDPKMA STTLILRAEG DATA SEQUENCE PKEVRAGDFT PSADVEIMNP DLHIATLEEG GKLYMEVRVD RGVGYVPAER DATA SEQUENCE HGIKDRINAI PVDAIFSPVR RVAFQVEDTR LGQRTDLDKL TLRIWTDGSV DATA SEQUENCE TPLEALNQAV AILKEHLNYF ANPEASLLPT 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.849 176.870 -0.036 0.000 1.165 6 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 6 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 7 K N -0.517 119.867 120.400 -0.027 0.000 2.598 7 K HA 0.474 4.794 4.320 -0.000 0.000 0.593 7 K C 0.514 177.098 176.600 -0.026 0.000 2.574 7 K CA 0.976 57.251 56.287 -0.021 0.000 1.992 7 K CB -1.872 30.619 32.500 -0.014 0.000 2.737 7 K HN 2.708 nan 8.250 nan 0.000 0.172 8 A N 2.457 125.268 122.820 -0.016 0.000 2.306 8 A HA 0.894 5.214 4.320 -0.000 0.000 0.330 8 A C -1.967 175.620 177.584 0.005 0.000 1.146 8 A CA -0.753 51.277 52.037 -0.011 0.000 0.827 8 A CB 0.668 19.664 19.000 -0.006 0.000 1.178 8 A HN 0.966 nan 8.150 nan 0.000 0.490 9 P HA 0.442 nan 4.420 nan 0.000 0.279 9 P C -0.892 176.449 177.300 0.069 0.000 1.252 9 P CA -0.525 62.598 63.100 0.038 0.000 0.811 9 P CB 0.912 32.641 31.700 0.048 0.000 1.035 10 V N 2.761 122.715 119.914 0.067 0.000 2.432 10 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 10 V C -0.248 175.924 176.094 0.131 0.000 1.046 10 V CA -0.254 62.100 62.300 0.089 0.000 0.945 10 V CB -0.234 31.620 31.823 0.052 0.000 0.992 10 V HN 0.446 nan 8.190 nan 0.000 0.471 11 F N 5.437 125.403 119.950 0.027 0.000 2.408 11 F HA 0.634 5.161 4.527 -0.000 0.000 0.344 11 F C 0.426 176.259 175.800 0.054 0.000 1.112 11 F CA 0.048 58.074 58.000 0.044 0.000 1.096 11 F CB 1.300 40.323 39.000 0.038 0.000 1.129 11 F HN 0.527 nan 8.300 nan 0.000 0.486 12 T N 4.073 118.380 114.554 -0.412 0.000 2.916 12 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 12 T C -1.248 173.259 174.700 -0.321 0.000 1.064 12 T CA -0.897 61.081 62.100 -0.203 0.000 1.011 12 T CB 1.724 70.520 68.868 -0.120 0.000 1.152 12 T HN 0.788 nan 8.240 nan 0.000 0.510 13 A N 0.761 123.537 122.820 -0.074 0.000 2.456 13 A HA 0.616 4.936 4.320 -0.000 0.000 0.288 13 A C -0.088 177.422 177.584 -0.124 0.000 1.042 13 A CA -0.747 51.260 52.037 -0.050 0.000 0.738 13 A CB 1.117 20.298 19.000 0.301 0.000 1.266 13 A HN 0.671 nan 8.150 nan 0.000 0.407 14 T N 2.129 116.516 114.554 -0.279 0.000 3.218 14 T HA 0.182 4.532 4.350 -0.000 0.000 0.236 14 T C 0.665 175.225 174.700 -0.234 0.000 1.005 14 T CA 0.587 62.551 62.100 -0.227 0.000 1.055 14 T CB -0.566 68.156 68.868 -0.242 0.000 1.136 14 T HN 0.891 nan 8.240 nan 0.000 0.577 15 T N 1.039 115.502 114.554 -0.151 0.000 2.759 15 T HA 0.068 4.418 4.350 -0.000 0.000 0.273 15 T C 1.112 175.782 174.700 -0.050 0.000 0.938 15 T CA 0.041 62.102 62.100 -0.064 0.000 1.197 15 T CB 0.588 69.486 68.868 0.049 0.000 0.887 15 T HN 0.351 nan 8.240 nan 0.000 0.540 16 Q N 4.387 124.144 119.800 -0.071 0.000 2.252 16 Q HA 0.430 4.770 4.340 -0.000 0.000 0.195 16 Q C 1.118 177.114 176.000 -0.007 0.000 0.974 16 Q CA 1.123 56.889 55.803 -0.061 0.000 0.846 16 Q CB -0.049 28.616 28.738 -0.121 0.000 0.943 16 Q HN 0.832 nan 8.270 nan 0.000 0.516 17 G N -1.077 107.739 108.800 0.026 0.000 3.016 17 G HA2 0.192 4.152 3.960 -0.000 0.000 0.270 17 G HA3 0.192 4.152 3.960 -0.000 0.000 0.270 17 G C -0.450 174.519 174.900 0.115 0.000 1.352 17 G CA -0.177 44.973 45.100 0.082 0.000 1.060 17 G HN 0.129 nan 8.290 nan 0.000 0.538 18 D N -0.539 119.946 120.400 0.142 0.000 2.178 18 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 18 D C 0.456 176.780 176.300 0.039 0.000 0.980 18 D CA 0.949 54.998 54.000 0.082 0.000 0.842 18 D CB -0.069 40.762 40.800 0.052 0.000 0.948 18 D HN 0.375 nan 8.370 nan 0.000 0.472 19 H N -1.562 117.567 119.070 0.098 0.000 2.505 19 H HA 0.278 4.834 4.556 -0.000 0.000 0.351 19 H C -0.607 174.822 175.328 0.169 0.000 1.151 19 H CA -0.463 55.669 56.048 0.139 0.000 1.339 19 H CB 0.306 30.165 29.762 0.160 0.000 1.483 19 H HN -0.007 nan 8.280 nan 0.000 0.558 20 Y N -0.459 119.896 120.300 0.091 0.000 2.534 20 Y HA -0.167 4.383 4.550 -0.000 0.000 0.031 20 Y C -0.082 175.693 175.900 -0.207 0.000 1.726 20 Y CA 0.371 58.369 58.100 -0.170 0.000 1.399 20 Y CB -0.252 38.072 38.460 -0.226 0.000 2.045 20 Y HN 1.041 nan 8.280 nan 0.000 0.259 21 G N 5.697 114.656 108.800 0.266 0.000 2.596 21 G HA2 0.425 4.384 3.960 -0.000 0.000 0.300 21 G HA3 0.425 4.384 3.960 -0.000 0.000 0.300 21 G C -1.663 172.898 174.900 -0.564 0.000 1.370 21 G CA -0.699 44.334 45.100 -0.111 0.000 1.170 21 G HN 0.581 nan 8.290 nan 0.000 0.594 22 E N 0.378 120.275 120.200 -0.505 0.000 2.349 22 E HA 0.665 5.015 4.350 -0.000 0.000 0.262 22 E C -1.006 174.981 176.600 -1.021 0.000 1.088 22 E CA -0.198 55.875 56.400 -0.544 0.000 0.899 22 E CB 1.314 30.879 29.700 -0.225 0.000 1.044 22 E HN 0.355 nan 8.360 nan 0.000 0.420 23 F N 0.070 119.954 119.950 -0.110 0.000 2.588 23 F HA 0.324 4.851 4.527 -0.000 0.000 0.318 23 F C -0.873 174.761 175.800 -0.276 0.000 1.155 23 F CA -1.028 56.822 58.000 -0.250 0.000 0.967 23 F CB 1.277 40.155 39.000 -0.204 0.000 1.236 23 F HN 0.063 nan 8.300 nan 0.000 0.455 24 V N 4.361 124.126 119.914 -0.248 0.000 2.448 24 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 24 V C -0.417 175.549 176.094 -0.213 0.000 1.025 24 V CA -0.732 61.466 62.300 -0.170 0.000 0.859 24 V CB 2.127 33.877 31.823 -0.122 0.000 0.988 24 V HN 0.617 nan 8.190 nan 0.000 0.431 25 L N 3.248 124.428 121.223 -0.072 0.000 2.298 25 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 25 L C 0.987 177.869 176.870 0.020 0.000 1.013 25 L CA -0.304 54.538 54.840 0.004 0.000 0.824 25 L CB 1.995 44.096 42.059 0.070 0.000 1.221 25 L HN 0.729 nan 8.230 nan 0.000 0.418 26 E N 4.958 125.170 120.200 0.019 0.000 2.024 26 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 26 E C -1.973 174.640 176.600 0.021 0.000 0.974 26 E CA 0.777 57.186 56.400 0.015 0.000 0.810 26 E CB -0.207 29.498 29.700 0.009 0.000 0.775 26 E HN 0.280 nan 8.360 nan 0.000 0.453 27 P HA 0.279 nan 4.420 nan 0.000 0.247 27 P C -1.103 176.198 177.300 0.001 0.000 1.683 27 P CA -0.023 63.083 63.100 0.010 0.000 1.143 27 P CB 0.568 32.269 31.700 0.002 0.000 1.577 28 L N 1.708 122.940 121.223 0.016 0.000 2.322 28 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 28 L C 1.067 177.927 176.870 -0.016 0.000 1.036 28 L CA -1.060 53.781 54.840 0.002 0.000 0.807 28 L CB 1.119 43.230 42.059 0.087 0.000 1.226 28 L HN 0.200 nan 8.230 nan 0.000 0.433 29 E N 2.959 123.075 120.200 -0.140 0.000 2.492 29 E HA -0.109 4.240 4.350 -0.000 0.000 0.266 29 E C 0.103 176.736 176.600 0.056 0.000 1.047 29 E CA 0.013 56.334 56.400 -0.132 0.000 0.968 29 E CB 0.496 29.962 29.700 -0.390 0.000 0.960 29 E HN 0.330 nan 8.360 nan 0.000 0.452 30 R N 2.675 123.221 120.500 0.076 0.000 2.486 30 R HA 0.013 4.353 4.340 -0.000 0.000 0.303 30 R C 0.661 177.081 176.300 0.200 0.000 0.958 30 R CA 1.341 57.511 56.100 0.116 0.000 1.077 30 R CB -0.818 29.528 30.300 0.077 0.000 0.921 30 R HN 0.855 nan 8.270 nan 0.000 0.406 31 G N 4.261 113.166 108.800 0.174 0.000 2.225 31 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 31 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 31 G C 0.494 175.485 174.900 0.152 0.000 0.988 31 G CA 0.223 45.410 45.100 0.146 0.000 0.625 31 G HN 0.612 nan 8.290 nan 0.000 0.527 32 F N 2.152 122.120 119.950 0.030 0.000 2.451 32 F HA 0.206 4.733 4.527 -0.000 0.000 0.299 32 F C 2.661 178.479 175.800 0.029 0.000 1.101 32 F CA 1.594 59.607 58.000 0.022 0.000 1.436 32 F CB -0.416 38.592 39.000 0.013 0.000 1.074 32 F HN 0.269 nan 8.300 nan 0.000 0.553 33 G N 0.669 109.583 108.800 0.191 0.000 2.672 33 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 33 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 33 G C 1.809 176.780 174.900 0.118 0.000 1.238 33 G CA 2.246 47.447 45.100 0.167 0.000 0.791 33 G HN 0.321 nan 8.290 nan 0.000 0.606 34 V N -1.072 118.938 119.914 0.161 0.000 2.358 34 V HA -0.116 4.003 4.120 -0.000 0.000 0.246 34 V C 2.800 178.850 176.094 -0.073 0.000 1.047 34 V CA 2.554 64.954 62.300 0.167 0.000 1.035 34 V CB -1.649 30.309 31.823 0.226 0.000 0.658 34 V HN 0.369 nan 8.190 nan 0.000 0.452 35 T N 1.170 115.639 114.554 -0.143 0.000 2.714 35 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 35 T C 1.817 176.373 174.700 -0.241 0.000 1.036 35 T CA 2.423 64.356 62.100 -0.278 0.000 1.148 35 T CB -0.418 68.066 68.868 -0.640 0.000 0.856 35 T HN 0.445 nan 8.240 nan 0.000 0.462 36 L N 0.029 121.134 121.223 -0.197 0.000 2.185 36 L HA 0.215 4.555 4.340 -0.000 0.000 0.198 36 L C 3.121 179.805 176.870 -0.310 0.000 1.079 36 L CA 0.905 55.644 54.840 -0.167 0.000 0.780 36 L CB -1.251 40.773 42.059 -0.058 0.000 0.955 36 L HN 0.352 nan 8.230 nan 0.000 0.462 37 G N 0.419 108.902 108.800 -0.528 0.000 2.649 37 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.220 37 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.220 37 G C 1.310 175.562 174.900 -1.080 0.000 1.189 37 G CA 1.668 46.032 45.100 -1.226 0.000 0.777 37 G HN 0.410 nan 8.290 nan 0.000 0.602 38 N N 0.537 118.789 118.700 -0.747 0.000 2.039 38 N HA -0.078 4.662 4.740 -0.000 0.000 0.193 38 N C -0.143 175.298 175.510 -0.115 0.000 1.044 38 N CA 1.385 54.321 53.050 -0.190 0.000 0.847 38 N CB -0.283 38.245 38.487 0.068 0.000 1.030 38 N HN 0.193 nan 8.380 nan 0.000 0.422 39 P HA -0.143 nan 4.420 nan 0.000 0.216 39 P C 1.573 178.827 177.300 -0.076 0.000 1.150 39 P CA 0.909 63.965 63.100 -0.073 0.000 0.843 39 P CB -0.024 31.632 31.700 -0.073 0.000 0.787 40 L N 0.016 121.171 121.223 -0.114 0.000 1.976 40 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 40 L C 2.920 179.756 176.870 -0.057 0.000 1.071 40 L CA 1.732 56.514 54.840 -0.096 0.000 0.746 40 L CB -1.660 40.320 42.059 -0.132 0.000 0.890 40 L HN -0.104 nan 8.230 nan 0.000 0.432 41 R N -0.672 119.792 120.500 -0.060 0.000 2.112 41 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 41 R C 2.394 178.719 176.300 0.042 0.000 1.137 41 R CA 1.655 57.781 56.100 0.043 0.000 0.944 41 R CB -0.109 30.283 30.300 0.153 0.000 0.857 41 R HN 0.298 nan 8.270 nan 0.000 0.435 42 R N 0.347 120.860 120.500 0.022 0.000 2.132 42 R HA -0.193 4.146 4.340 -0.000 0.000 0.233 42 R C 2.451 178.754 176.300 0.003 0.000 1.125 42 R CA 1.925 58.034 56.100 0.015 0.000 0.914 42 R CB -1.134 29.164 30.300 -0.004 0.000 0.845 42 R HN 0.352 nan 8.270 nan 0.000 0.431 43 I N 1.166 121.726 120.570 -0.018 0.000 2.248 43 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 43 I C 2.480 178.599 176.117 0.003 0.000 1.107 43 I CA 1.142 62.431 61.300 -0.020 0.000 1.373 43 I CB -0.265 37.713 38.000 -0.036 0.000 1.055 43 I HN 0.112 nan 8.210 nan 0.000 0.418 44 L N -0.176 121.053 121.223 0.010 0.000 1.955 44 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 44 L C 2.372 179.267 176.870 0.042 0.000 1.072 44 L CA 1.689 56.545 54.840 0.028 0.000 0.755 44 L CB -0.573 41.510 42.059 0.041 0.000 0.888 44 L HN 0.193 nan 8.230 nan 0.000 0.432 45 L N -0.715 120.537 121.223 0.048 0.000 2.353 45 L HA -0.154 4.185 4.340 -0.000 0.000 0.220 45 L C 2.491 179.389 176.870 0.047 0.000 1.133 45 L CA 1.184 56.054 54.840 0.050 0.000 0.798 45 L CB -0.423 41.664 42.059 0.047 0.000 0.922 45 L HN 0.435 nan 8.230 nan 0.000 0.445 46 S N -3.379 112.346 115.700 0.042 0.000 2.545 46 S HA 0.071 4.541 4.470 -0.000 0.000 0.232 46 S C 1.573 176.205 174.600 0.054 0.000 1.070 46 S CA 0.399 58.628 58.200 0.048 0.000 0.923 46 S CB 0.373 63.593 63.200 0.033 0.000 0.806 46 S HN 0.204 nan 8.310 nan 0.000 0.506 47 S N 0.431 116.155 115.700 0.040 0.000 2.733 47 S HA 0.473 4.943 4.470 -0.000 0.000 0.247 47 S C -0.107 174.510 174.600 0.029 0.000 1.043 47 S CA -0.499 57.724 58.200 0.038 0.000 1.066 47 S CB 0.153 63.371 63.200 0.031 0.000 1.045 47 S HN 0.359 nan 8.310 nan 0.000 0.586 48 I N 4.921 125.507 120.570 0.027 0.000 2.379 48 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 48 I C -2.230 173.892 176.117 0.009 0.000 1.063 48 I CA -1.940 59.368 61.300 0.014 0.000 1.351 48 I CB 0.527 38.536 38.000 0.015 0.000 1.410 48 I HN -0.013 nan 8.210 nan 0.000 0.505 49 P HA 0.191 nan 4.420 nan 0.000 0.271 49 P C -0.071 177.195 177.300 -0.057 0.000 1.216 49 P CA 0.035 63.100 63.100 -0.058 0.000 0.776 49 P CB 1.301 32.950 31.700 -0.086 0.000 0.881 50 G N 1.652 110.413 108.800 -0.064 0.000 3.195 50 G HA2 0.771 4.731 3.960 -0.000 0.000 0.217 50 G HA3 0.771 4.731 3.960 -0.000 0.000 0.217 50 G C -1.122 173.724 174.900 -0.090 0.000 1.166 50 G CA -0.479 44.594 45.100 -0.046 0.000 0.812 50 G HN 0.630 nan 8.290 nan 0.000 0.617 51 T N -2.934 111.623 114.554 0.005 0.000 2.900 51 T HA 0.810 5.160 4.350 -0.000 0.000 0.303 51 T C -0.692 174.130 174.700 0.203 0.000 1.142 51 T CA -0.111 61.995 62.100 0.011 0.000 1.007 51 T CB 1.809 70.374 68.868 -0.505 0.000 1.156 51 T HN 1.892 nan 8.240 nan 0.000 0.490 52 A N 1.390 124.368 122.820 0.263 0.000 2.572 52 A HA 0.795 5.114 4.320 -0.000 0.000 0.295 52 A C -0.079 177.516 177.584 0.019 0.000 1.072 52 A CA -0.774 51.260 52.037 -0.005 0.000 0.691 52 A CB 1.284 20.047 19.000 -0.395 0.000 1.291 52 A HN 1.889 nan 8.150 nan 0.000 0.404 53 V N 0.293 120.195 119.914 -0.019 0.000 2.673 53 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 53 V C 0.653 176.745 176.094 -0.003 0.000 1.046 53 V CA 1.130 63.435 62.300 0.007 0.000 1.126 53 V CB 0.259 32.088 31.823 0.011 0.000 0.934 53 V HN 0.889 nan 8.190 nan 0.000 0.487 54 T N 2.161 116.727 114.554 0.021 0.000 2.987 54 T HA 0.270 4.619 4.350 -0.000 0.000 0.248 54 T C 0.637 175.377 174.700 0.066 0.000 0.997 54 T CA 0.831 62.931 62.100 0.000 0.000 1.013 54 T CB 0.340 69.154 68.868 -0.089 0.000 1.077 54 T HN 1.156 nan 8.240 nan 0.000 0.483 55 S N 0.616 116.351 115.700 0.058 0.000 2.615 55 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 55 S C -2.019 172.621 174.600 0.065 0.000 1.146 55 S CA -0.709 57.535 58.200 0.073 0.000 0.818 55 S CB 1.232 64.486 63.200 0.090 0.000 1.111 55 S HN 0.253 nan 8.310 nan 0.000 0.465 56 V N 0.767 120.716 119.914 0.059 0.000 2.823 56 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 56 V C -1.256 174.891 176.094 0.088 0.000 1.072 56 V CA -0.882 61.452 62.300 0.057 0.000 0.937 56 V CB 1.201 33.030 31.823 0.011 0.000 1.013 56 V HN 0.978 nan 8.190 nan 0.000 0.430 57 Y N 3.835 124.120 120.300 -0.025 0.000 2.335 57 Y HA 0.803 5.353 4.550 -0.000 0.000 0.338 57 Y C -0.404 175.462 175.900 -0.056 0.000 0.977 57 Y CA -0.786 57.301 58.100 -0.020 0.000 1.114 57 Y CB 1.386 39.850 38.460 0.008 0.000 1.182 57 Y HN 0.680 nan 8.280 nan 0.000 0.463 58 I N 4.973 125.252 120.570 -0.484 0.000 2.693 58 I HA 0.260 4.430 4.170 -0.000 0.000 0.303 58 I C 0.909 176.717 176.117 -0.515 0.000 1.025 58 I CA -0.969 60.133 61.300 -0.331 0.000 1.086 58 I CB 1.919 39.793 38.000 -0.210 0.000 1.268 58 I HN 0.622 nan 8.210 nan 0.000 0.440 59 E N 2.524 122.673 120.200 -0.085 0.000 2.013 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 59 E C 0.004 176.586 176.600 -0.029 0.000 1.018 59 E CA 1.754 58.225 56.400 0.118 0.000 0.834 59 E CB 0.100 29.903 29.700 0.173 0.000 0.770 59 E HN 0.553 nan 8.360 nan 0.000 0.459 60 D N 0.298 120.665 120.400 -0.054 0.000 2.863 60 D HA 0.203 4.843 4.640 -0.000 0.000 0.323 60 D C -0.760 175.477 176.300 -0.104 0.000 1.286 60 D CA -0.071 53.899 54.000 -0.051 0.000 0.921 60 D CB 1.020 41.817 40.800 -0.006 0.000 1.024 60 D HN -0.157 nan 8.370 nan 0.000 0.505 61 V N 1.105 120.906 119.914 -0.189 0.000 2.656 61 V HA 0.339 4.458 4.120 -0.000 0.000 0.307 61 V C 0.916 176.895 176.094 -0.193 0.000 1.051 61 V CA -0.588 61.585 62.300 -0.212 0.000 0.893 61 V CB 2.530 34.203 31.823 -0.250 0.000 0.999 61 V HN 0.127 nan 8.190 nan 0.000 0.426 62 L N 3.003 124.137 121.223 -0.150 0.000 2.577 62 L HA 0.374 4.714 4.340 -0.000 0.000 0.225 62 L C 0.727 177.643 176.870 0.077 0.000 1.053 62 L CA 0.175 55.012 54.840 -0.005 0.000 0.866 62 L CB 0.124 42.252 42.059 0.115 0.000 1.132 62 L HN 0.832 nan 8.230 nan 0.000 0.486 63 H N -2.255 116.806 119.070 -0.015 0.000 2.960 63 H HA 0.333 4.889 4.556 -0.000 0.000 0.338 63 H C -0.023 175.244 175.328 -0.101 0.000 1.261 63 H CA -0.681 55.358 56.048 -0.015 0.000 1.136 63 H CB 1.549 31.371 29.762 0.100 0.000 1.875 63 H HN -0.105 nan 8.280 nan 0.000 0.550 64 E N 0.254 120.348 120.200 -0.176 0.000 2.072 64 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 64 E C 0.179 176.548 176.600 -0.384 0.000 0.985 64 E CA 0.861 57.020 56.400 -0.401 0.000 0.801 64 E CB -0.063 29.270 29.700 -0.611 0.000 0.750 64 E HN 0.422 nan 8.360 nan 0.000 0.452 65 F N 1.314 121.374 119.950 0.183 0.000 2.818 65 F HA 0.109 4.636 4.527 -0.000 0.000 0.303 65 F C 0.276 176.095 175.800 0.031 0.000 1.250 65 F CA -0.449 57.654 58.000 0.172 0.000 1.409 65 F CB -0.164 38.990 39.000 0.257 0.000 1.183 65 F HN -0.173 nan 8.300 nan 0.000 0.534 66 S N -1.592 114.010 115.700 -0.164 0.000 2.798 66 S HA 0.754 5.224 4.470 -0.000 0.000 0.312 66 S C -0.184 174.350 174.600 -0.110 0.000 1.122 66 S CA -0.904 57.163 58.200 -0.222 0.000 0.949 66 S CB 2.152 65.069 63.200 -0.471 0.000 1.235 66 S HN 0.156 nan 8.310 nan 0.000 0.552 67 T N 0.081 114.581 114.554 -0.090 0.000 2.883 67 T HA 0.707 5.057 4.350 -0.000 0.000 0.301 67 T C -1.843 172.820 174.700 -0.062 0.000 1.158 67 T CA -0.768 61.296 62.100 -0.060 0.000 1.007 67 T CB 0.544 69.397 68.868 -0.025 0.000 1.186 67 T HN 0.550 nan 8.240 nan 0.000 0.499 68 I N 3.453 123.992 120.570 -0.052 0.000 2.498 68 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 68 I C -2.520 173.581 176.117 -0.026 0.000 1.032 68 I CA -2.716 58.558 61.300 -0.043 0.000 1.073 68 I CB 2.347 40.316 38.000 -0.051 0.000 1.251 68 I HN 0.414 nan 8.210 nan 0.000 0.426 69 P HA 0.213 nan 4.420 nan 0.000 0.275 69 P C 0.774 178.070 177.300 -0.007 0.000 1.228 69 P CA 0.182 63.277 63.100 -0.009 0.000 0.786 69 P CB 0.933 32.630 31.700 -0.005 0.000 0.927 70 G N 0.563 109.361 108.800 -0.003 0.000 2.168 70 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.257 70 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.257 70 G C -0.234 174.665 174.900 -0.001 0.000 0.997 70 G CA 0.119 45.219 45.100 -0.000 0.000 0.708 70 G HN 0.527 nan 8.290 nan 0.000 0.520 71 V N 0.574 120.483 119.914 -0.007 0.000 2.447 71 V HA 0.379 4.499 4.120 -0.000 0.000 0.292 71 V C 1.274 177.359 176.094 -0.016 0.000 1.021 71 V CA -0.088 62.205 62.300 -0.012 0.000 0.850 71 V CB 1.454 33.263 31.823 -0.024 0.000 1.005 71 V HN 0.502 nan 8.190 nan 0.000 0.426 72 K N 3.528 123.922 120.400 -0.010 0.000 2.147 72 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 72 K C 0.617 177.197 176.600 -0.034 0.000 1.049 72 K CA 1.158 57.437 56.287 -0.014 0.000 0.936 72 K CB 0.319 32.818 32.500 -0.003 0.000 0.722 72 K HN 0.696 nan 8.250 nan 0.000 0.446 73 E N 1.885 122.054 120.200 -0.052 0.000 2.369 73 E HA 0.054 4.404 4.350 -0.000 0.000 0.255 73 E C -0.473 176.093 176.600 -0.057 0.000 1.172 73 E CA -0.109 56.247 56.400 -0.072 0.000 0.932 73 E CB 0.773 30.412 29.700 -0.103 0.000 1.040 73 E HN 0.519 nan 8.360 nan 0.000 0.454 74 D N -2.224 118.141 120.400 -0.059 0.000 2.525 74 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 74 D C 0.739 176.992 176.300 -0.079 0.000 1.072 74 D CA -0.830 53.135 54.000 -0.058 0.000 1.067 74 D CB 0.732 41.510 40.800 -0.036 0.000 1.282 74 D HN 0.057 nan 8.370 nan 0.000 0.587 75 V N 0.058 119.911 119.914 -0.101 0.000 2.343 75 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 75 V C 2.253 178.273 176.094 -0.123 0.000 1.051 75 V CA 1.188 63.413 62.300 -0.126 0.000 1.036 75 V CB -0.635 31.084 31.823 -0.174 0.000 0.654 75 V HN 0.565 nan 8.190 nan 0.000 0.451 76 V N -0.150 119.688 119.914 -0.125 0.000 2.214 76 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 76 V C 2.646 178.692 176.094 -0.080 0.000 1.051 76 V CA 2.323 64.553 62.300 -0.116 0.000 1.003 76 V CB -0.639 31.136 31.823 -0.080 0.000 0.635 76 V HN 0.545 nan 8.190 nan 0.000 0.447 77 E N -0.550 119.611 120.200 -0.066 0.000 2.118 77 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 77 E C 2.159 178.715 176.600 -0.074 0.000 0.992 77 E CA 1.577 57.938 56.400 -0.065 0.000 0.804 77 E CB -0.277 29.382 29.700 -0.068 0.000 0.741 77 E HN 0.597 nan 8.360 nan 0.000 0.458 78 I N 0.828 121.351 120.570 -0.078 0.000 2.264 78 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 78 I C 2.334 178.423 176.117 -0.045 0.000 1.111 78 I CA 0.954 62.214 61.300 -0.067 0.000 1.382 78 I CB -0.127 37.831 38.000 -0.070 0.000 1.060 78 I HN 0.096 nan 8.210 nan 0.000 0.418 79 I N -0.439 120.099 120.570 -0.055 0.000 2.252 79 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 79 I C 2.300 178.400 176.117 -0.028 0.000 1.102 79 I CA 0.972 62.248 61.300 -0.041 0.000 1.385 79 I CB -0.291 37.672 38.000 -0.061 0.000 1.064 79 I HN 0.171 nan 8.210 nan 0.000 0.414 80 L N 0.917 122.119 121.223 -0.035 0.000 2.129 80 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 80 L C 1.949 178.811 176.870 -0.014 0.000 1.087 80 L CA 1.891 56.717 54.840 -0.025 0.000 0.757 80 L CB -1.244 40.797 42.059 -0.029 0.000 0.896 80 L HN 0.277 nan 8.230 nan 0.000 0.434 81 N N -0.865 117.826 118.700 -0.014 0.000 2.022 81 N HA -0.182 4.558 4.740 -0.000 0.000 0.194 81 N C 1.808 177.335 175.510 0.029 0.000 1.057 81 N CA 1.168 54.223 53.050 0.008 0.000 0.849 81 N CB -0.287 38.202 38.487 0.003 0.000 1.044 81 N HN 0.122 nan 8.380 nan 0.000 0.424 82 L N 1.457 122.703 121.223 0.037 0.000 2.085 82 L HA -0.310 4.030 4.340 -0.000 0.000 0.218 82 L C 2.156 179.044 176.870 0.031 0.000 1.080 82 L CA 1.531 56.406 54.840 0.059 0.000 0.776 82 L CB -0.422 41.672 42.059 0.058 0.000 0.891 82 L HN 0.213 nan 8.230 nan 0.000 0.437 83 K N -0.450 119.956 120.400 0.010 0.000 2.089 83 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 83 K C 2.063 178.660 176.600 -0.006 0.000 1.048 83 K CA 1.942 58.224 56.287 -0.008 0.000 0.926 83 K CB -0.218 32.276 32.500 -0.011 0.000 0.714 83 K HN 0.422 nan 8.250 nan 0.000 0.448 84 E N 0.696 120.902 120.200 0.010 0.000 2.208 84 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 84 E C 0.430 177.045 176.600 0.024 0.000 0.988 84 E CA -0.130 56.280 56.400 0.017 0.000 0.828 84 E CB 0.072 29.788 29.700 0.026 0.000 0.763 84 E HN 0.146 nan 8.360 nan 0.000 0.478 85 L N 1.395 122.636 121.223 0.030 0.000 2.525 85 L HA 0.007 4.347 4.340 -0.000 0.000 0.278 85 L C -0.417 176.451 176.870 -0.004 0.000 1.218 85 L CA 0.083 54.937 54.840 0.025 0.000 0.878 85 L CB 0.876 42.950 42.059 0.026 0.000 1.127 85 L HN -0.181 nan 8.230 nan 0.000 0.492 86 V N 7.117 127.028 119.914 -0.005 0.000 2.443 86 V HA 0.554 4.674 4.120 -0.000 0.000 0.293 86 V C -0.749 175.327 176.094 -0.030 0.000 1.021 86 V CA -0.283 62.007 62.300 -0.018 0.000 0.848 86 V CB 1.854 33.679 31.823 0.003 0.000 0.998 86 V HN 0.704 nan 8.190 nan 0.000 0.424 87 V N 4.735 124.615 119.914 -0.055 0.000 2.347 87 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 87 V C 0.048 176.127 176.094 -0.025 0.000 1.021 87 V CA -0.721 61.568 62.300 -0.018 0.000 0.847 87 V CB 1.209 33.058 31.823 0.044 0.000 0.990 87 V HN 1.102 nan 8.190 nan 0.000 0.444 88 R N 3.747 124.274 120.500 0.046 0.000 2.390 88 R HA 0.367 4.706 4.340 -0.000 0.000 0.291 88 R C -0.132 176.317 176.300 0.249 0.000 1.070 88 R CA -0.471 55.669 56.100 0.068 0.000 1.014 88 R CB 0.752 31.083 30.300 0.051 0.000 1.007 88 R HN 0.785 nan 8.270 nan 0.000 0.466 89 F N 3.833 123.777 119.950 -0.009 0.000 2.243 89 F HA 0.149 4.676 4.527 -0.000 0.000 0.287 89 F C 1.668 177.463 175.800 -0.009 0.000 1.067 89 F CA 0.504 58.497 58.000 -0.012 0.000 1.304 89 F CB -0.430 38.563 39.000 -0.012 0.000 1.087 89 F HN 0.652 nan 8.300 nan 0.000 0.513 90 L N -1.443 119.886 121.223 0.177 0.000 3.810 90 L HA -0.288 4.052 4.340 -0.000 0.000 0.076 90 L C 0.515 177.413 176.870 0.047 0.000 4.283 90 L CA 1.024 55.910 54.840 0.078 0.000 0.695 90 L CB -2.032 40.054 42.059 0.045 0.000 3.487 90 L HN 0.077 nan 8.230 nan 0.000 0.985 91 D N 2.916 123.320 120.400 0.006 0.000 2.458 91 D HA 0.424 5.064 4.640 -0.000 0.000 0.243 91 D C -1.389 174.924 176.300 0.021 0.000 1.146 91 D CA -0.336 53.659 54.000 -0.009 0.000 0.877 91 D CB 0.084 40.853 40.800 -0.053 0.000 1.176 91 D HN 0.409 nan 8.370 nan 0.000 0.461 92 P HA 0.088 nan 4.420 nan 0.000 0.245 92 P C 1.527 178.843 177.300 0.026 0.000 1.203 92 P CA 0.942 64.067 63.100 0.042 0.000 0.792 92 P CB 0.345 32.062 31.700 0.028 0.000 0.997 93 K N 0.368 120.768 120.400 0.000 0.000 2.097 93 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 93 K C 1.345 177.931 176.600 -0.024 0.000 1.050 93 K CA 1.002 57.282 56.287 -0.013 0.000 0.938 93 K CB -1.606 30.880 32.500 -0.024 0.000 0.718 93 K HN 0.183 nan 8.250 nan 0.000 0.442 94 M N 1.326 120.891 119.600 -0.059 0.000 2.620 94 M HA 0.141 4.621 4.480 -0.000 0.000 0.378 94 M C 1.038 177.332 176.300 -0.010 0.000 1.764 94 M CA 0.545 55.752 55.300 -0.154 0.000 1.103 94 M CB 0.544 32.917 32.600 -0.379 0.000 2.145 94 M HN 0.378 nan 8.290 nan 0.000 0.473 95 A N 3.140 125.957 122.820 -0.005 0.000 1.963 95 A HA 0.315 4.634 4.320 -0.000 0.000 0.207 95 A C 0.487 178.168 177.584 0.161 0.000 1.243 95 A CA 0.790 52.880 52.037 0.087 0.000 0.728 95 A CB 0.240 19.258 19.000 0.030 0.000 0.895 95 A HN 0.860 nan 8.150 nan 0.000 0.467 96 S N -0.513 115.217 115.700 0.050 0.000 2.652 96 S HA 0.489 4.959 4.470 -0.000 0.000 0.273 96 S C -0.258 174.325 174.600 -0.029 0.000 1.172 96 S CA 0.166 58.418 58.200 0.087 0.000 1.009 96 S CB 0.695 63.939 63.200 0.073 0.000 1.094 96 S HN 0.859 nan 8.310 nan 0.000 0.471 97 T N 0.645 115.164 114.554 -0.058 0.000 2.994 97 T HA 0.782 5.132 4.350 -0.000 0.000 0.322 97 T C -0.116 174.582 174.700 -0.002 0.000 1.199 97 T CA -0.332 61.714 62.100 -0.090 0.000 0.945 97 T CB 0.951 69.713 68.868 -0.177 0.000 1.754 97 T HN 0.805 nan 8.240 nan 0.000 0.571 98 T N 1.247 115.802 114.554 0.001 0.000 3.483 98 T HA 0.419 4.769 4.350 -0.000 0.000 0.329 98 T C -0.612 174.115 174.700 0.045 0.000 1.014 98 T CA -0.644 61.477 62.100 0.033 0.000 1.056 98 T CB 0.641 69.530 68.868 0.034 0.000 1.090 98 T HN 0.565 nan 8.240 nan 0.000 0.460 99 L N 3.428 124.687 121.223 0.061 0.000 2.395 99 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 99 L C -0.433 176.566 176.870 0.216 0.000 1.133 99 L CA -0.653 54.257 54.840 0.116 0.000 0.812 99 L CB 0.752 42.796 42.059 -0.024 0.000 1.125 99 L HN 0.566 nan 8.230 nan 0.000 0.452 100 I N 3.589 124.313 120.570 0.257 0.000 2.447 100 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 100 I C -0.772 175.413 176.117 0.112 0.000 1.023 100 I CA -0.350 61.029 61.300 0.132 0.000 1.083 100 I CB 2.004 40.094 38.000 0.150 0.000 1.245 100 I HN 0.307 nan 8.210 nan 0.000 0.434 101 L N 6.329 127.468 121.223 -0.140 0.000 2.333 101 L HA 0.684 5.024 4.340 -0.000 0.000 0.280 101 L C -0.918 175.870 176.870 -0.136 0.000 1.004 101 L CA -0.202 54.459 54.840 -0.299 0.000 0.820 101 L CB 1.453 42.970 42.059 -0.904 0.000 1.247 101 L HN 0.509 nan 8.230 nan 0.000 0.416 102 R N 3.713 124.212 120.500 -0.002 0.000 2.387 102 R HA 0.897 5.237 4.340 -0.000 0.000 0.314 102 R C -1.003 175.301 176.300 0.007 0.000 0.958 102 R CA -0.441 55.711 56.100 0.086 0.000 0.846 102 R CB 1.814 32.210 30.300 0.160 0.000 1.147 102 R HN 0.969 nan 8.270 nan 0.000 0.447 103 A N 2.952 125.777 122.820 0.007 0.000 2.469 103 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 103 A C -1.110 176.479 177.584 0.008 0.000 1.098 103 A CA -0.547 51.483 52.037 -0.011 0.000 0.737 103 A CB 1.985 20.961 19.000 -0.040 0.000 1.312 103 A HN 0.739 nan 8.150 nan 0.000 0.414 104 E N -0.709 119.493 120.200 0.004 0.000 2.423 104 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 104 E C 0.195 176.798 176.600 0.005 0.000 1.030 104 E CA -0.078 56.327 56.400 0.008 0.000 0.812 104 E CB 2.011 31.717 29.700 0.010 0.000 1.313 104 E HN 2.001 nan 8.360 nan 0.000 0.456 105 G N 1.681 110.485 108.800 0.006 0.000 2.649 105 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.281 105 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.281 105 G C -2.396 172.508 174.900 0.005 0.000 1.325 105 G CA -0.542 44.562 45.100 0.005 0.000 0.916 105 G HN 0.390 nan 8.290 nan 0.000 0.562 106 P HA 0.335 nan 4.420 nan 0.000 0.264 106 P C -0.299 177.004 177.300 0.004 0.000 1.537 106 P CA 0.727 63.830 63.100 0.006 0.000 1.189 106 P CB 0.247 31.950 31.700 0.004 0.000 1.687 107 K N 1.533 121.936 120.400 0.005 0.000 2.464 107 K HA 0.312 4.632 4.320 -0.000 0.000 0.253 107 K C -0.919 175.685 176.600 0.006 0.000 0.933 107 K CA -0.758 55.530 56.287 0.001 0.000 0.801 107 K CB 1.833 34.332 32.500 -0.002 0.000 1.271 107 K HN 0.007 nan 8.250 nan 0.000 0.430 108 E N 3.545 123.741 120.200 -0.008 0.000 2.052 108 E HA 0.157 4.506 4.350 -0.000 0.000 0.283 108 E C -0.827 175.765 176.600 -0.012 0.000 1.071 108 E CA -0.700 55.691 56.400 -0.016 0.000 0.851 108 E CB 0.821 30.465 29.700 -0.094 0.000 1.066 108 E HN 0.377 nan 8.360 nan 0.000 0.396 109 V N 6.111 126.039 119.914 0.024 0.000 2.572 109 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 109 V C 0.467 176.584 176.094 0.039 0.000 1.039 109 V CA 0.019 62.323 62.300 0.007 0.000 1.055 109 V CB 0.594 32.406 31.823 -0.017 0.000 0.969 109 V HN 0.660 nan 8.190 nan 0.000 0.482 110 R N 4.412 124.925 120.500 0.022 0.000 2.984 110 R HA 0.592 4.932 4.340 -0.000 0.000 0.252 110 R C 0.218 176.581 176.300 0.104 0.000 1.842 110 R CA 0.146 56.280 56.100 0.056 0.000 1.389 110 R CB -0.081 30.221 30.300 0.003 0.000 1.454 110 R HN 1.018 nan 8.270 nan 0.000 0.578 111 A N 2.052 124.979 122.820 0.178 0.000 2.542 111 A HA -0.423 3.897 4.320 -0.000 0.000 0.365 111 A C 1.852 179.666 177.584 0.383 0.000 1.621 111 A CA 2.829 55.087 52.037 0.368 0.000 1.021 111 A CB -2.227 16.917 19.000 0.241 0.000 1.485 111 A HN 1.100 nan 8.150 nan 0.000 0.685 112 G N -1.303 107.623 108.800 0.209 0.000 2.605 112 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.222 112 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.222 112 G C 0.857 175.842 174.900 0.142 0.000 1.092 112 G CA 1.559 46.755 45.100 0.159 0.000 0.730 112 G HN 0.745 nan 8.290 nan 0.000 0.588 113 D N -0.598 119.866 120.400 0.106 0.000 2.352 113 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 113 D C 0.495 176.798 176.300 0.005 0.000 1.055 113 D CA -0.247 53.773 54.000 0.034 0.000 0.891 113 D CB -0.081 40.704 40.800 -0.024 0.000 0.897 113 D HN 0.228 nan 8.370 nan 0.000 0.529 114 F N 0.419 120.387 119.950 0.031 0.000 2.435 114 F HA 0.058 4.585 4.527 -0.000 0.000 0.316 114 F C 1.526 177.346 175.800 0.034 0.000 1.220 114 F CA 0.075 58.093 58.000 0.031 0.000 1.241 114 F CB 0.621 39.640 39.000 0.033 0.000 1.234 114 F HN -0.365 nan 8.300 nan 0.000 0.569 115 T N 4.282 119.020 114.554 0.307 0.000 2.794 115 T HA 0.198 4.548 4.350 -0.000 0.000 0.296 115 T C -2.277 172.523 174.700 0.167 0.000 0.949 115 T CA -1.037 61.175 62.100 0.187 0.000 1.101 115 T CB 0.478 69.440 68.868 0.157 0.000 0.905 115 T HN 0.211 nan 8.240 nan 0.000 0.516 116 P HA 0.312 nan 4.420 nan 0.000 0.271 116 P C -1.074 176.259 177.300 0.055 0.000 1.216 116 P CA -0.476 62.670 63.100 0.077 0.000 0.776 116 P CB 0.693 32.430 31.700 0.062 0.000 0.881 117 S N 0.315 116.035 115.700 0.033 0.000 2.569 117 S HA 0.551 5.021 4.470 -0.000 0.000 0.280 117 S C 1.102 175.699 174.600 -0.005 0.000 1.111 117 S CA -0.303 57.904 58.200 0.011 0.000 0.887 117 S CB 1.739 64.938 63.200 -0.003 0.000 1.095 117 S HN 0.487 nan 8.310 nan 0.000 0.476 118 A N 1.074 123.885 122.820 -0.015 0.000 1.958 118 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 118 A C 0.717 178.285 177.584 -0.027 0.000 1.178 118 A CA 1.823 53.849 52.037 -0.018 0.000 0.642 118 A CB -0.536 18.449 19.000 -0.025 0.000 0.816 118 A HN 0.857 nan 8.150 nan 0.000 0.453 119 D N -1.089 119.279 120.400 -0.054 0.000 2.957 119 D HA 0.404 5.044 4.640 -0.000 0.000 0.352 119 D C -1.004 175.254 176.300 -0.069 0.000 1.352 119 D CA 0.019 53.978 54.000 -0.067 0.000 0.831 119 D CB 0.740 41.471 40.800 -0.115 0.000 1.147 119 D HN 0.062 nan 8.370 nan 0.000 0.467 120 V N 0.738 120.643 119.914 -0.016 0.000 2.655 120 V HA 0.192 4.312 4.120 -0.000 0.000 0.301 120 V C -0.609 175.510 176.094 0.043 0.000 1.082 120 V CA -0.588 61.728 62.300 0.027 0.000 0.899 120 V CB 3.108 34.926 31.823 -0.008 0.000 1.014 120 V HN 0.105 nan 8.190 nan 0.000 0.429 121 E N 4.123 124.365 120.200 0.070 0.000 2.186 121 E HA 0.434 4.784 4.350 -0.000 0.000 0.255 121 E C -1.083 175.543 176.600 0.045 0.000 0.881 121 E CA -0.852 55.580 56.400 0.054 0.000 0.752 121 E CB 1.581 31.316 29.700 0.057 0.000 1.176 121 E HN 0.586 nan 8.360 nan 0.000 0.421 122 I N 4.839 125.425 120.570 0.026 0.000 2.581 122 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 122 I C 1.435 177.579 176.117 0.044 0.000 1.129 122 I CA 0.420 61.728 61.300 0.012 0.000 1.397 122 I CB 0.558 38.561 38.000 0.006 0.000 1.399 122 I HN 0.581 nan 8.210 nan 0.000 0.537 123 M N 4.742 124.370 119.600 0.046 0.000 2.476 123 M HA 0.074 4.554 4.480 -0.000 0.000 0.262 123 M C 0.509 176.876 176.300 0.111 0.000 1.111 123 M CA 0.778 56.124 55.300 0.076 0.000 1.127 123 M CB -0.843 31.788 32.600 0.053 0.000 1.376 123 M HN 0.671 nan 8.290 nan 0.000 0.465 124 N N 0.118 118.872 118.700 0.090 0.000 2.679 124 N HA 0.272 5.012 4.740 -0.000 0.000 0.302 124 N C -2.946 172.614 175.510 0.083 0.000 1.941 124 N CA -1.393 51.715 53.050 0.097 0.000 0.875 124 N CB 0.036 38.583 38.487 0.100 0.000 1.278 124 N HN 0.072 nan 8.380 nan 0.000 0.490 125 P HA 0.198 nan 4.420 nan 0.000 0.274 125 P C -0.124 177.216 177.300 0.066 0.000 1.264 125 P CA 0.295 63.446 63.100 0.085 0.000 0.795 125 P CB 0.685 32.433 31.700 0.079 0.000 1.064 126 D N -2.668 117.766 120.400 0.056 0.000 3.555 126 D HA -0.243 4.397 4.640 -0.000 0.000 0.215 126 D C -0.076 176.258 176.300 0.057 0.000 1.480 126 D CA 0.916 54.938 54.000 0.036 0.000 1.126 126 D CB -1.346 39.469 40.800 0.026 0.000 0.676 126 D HN 0.755 nan 8.370 nan 0.000 0.824 127 L N -0.625 120.630 121.223 0.054 0.000 2.619 127 L HA -0.168 4.172 4.340 -0.000 0.000 0.533 127 L C -0.250 176.695 176.870 0.125 0.000 1.002 127 L CA 1.065 55.958 54.840 0.088 0.000 1.266 127 L CB -0.798 41.318 42.059 0.095 0.000 1.549 127 L HN 0.646 nan 8.230 nan 0.000 0.778 128 H N 5.221 124.311 119.070 0.033 0.000 2.897 128 H HA 0.312 4.868 4.556 -0.000 0.000 0.347 128 H C 0.941 176.286 175.328 0.029 0.000 1.068 128 H CA 0.247 56.309 56.048 0.024 0.000 1.426 128 H CB 0.622 30.393 29.762 0.014 0.000 1.410 128 H HN 0.619 nan 8.280 nan 0.000 0.597 129 I N 1.972 122.731 120.570 0.314 0.000 4.046 129 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 129 I C 0.096 176.238 176.117 0.041 0.000 1.183 129 I CA 0.469 61.842 61.300 0.121 0.000 1.337 129 I CB 0.092 38.140 38.000 0.081 0.000 1.478 129 I HN 0.565 nan 8.210 nan 0.000 0.452 130 A N 0.967 123.859 122.820 0.119 0.000 2.541 130 A HA 0.463 4.783 4.320 -0.000 0.000 0.285 130 A C -0.345 177.319 177.584 0.132 0.000 1.058 130 A CA -0.266 51.792 52.037 0.034 0.000 0.886 130 A CB 0.221 19.212 19.000 -0.014 0.000 1.411 130 A HN 0.004 nan 8.150 nan 0.000 0.403 131 T N 3.625 118.308 114.554 0.216 0.000 2.829 131 T HA 0.365 4.715 4.350 -0.000 0.000 0.293 131 T C 0.092 174.837 174.700 0.075 0.000 0.970 131 T CA 0.862 63.086 62.100 0.206 0.000 1.168 131 T CB -0.587 68.423 68.868 0.237 0.000 0.911 131 T HN 0.421 nan 8.240 nan 0.000 0.535 132 L N 4.265 125.519 121.223 0.051 0.000 2.322 132 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 132 L C 0.564 177.445 176.870 0.019 0.000 1.014 132 L CA -0.878 53.976 54.840 0.024 0.000 0.815 132 L CB 1.478 43.545 42.059 0.014 0.000 1.247 132 L HN 0.605 nan 8.230 nan 0.000 0.421 133 E N 4.569 124.778 120.200 0.014 0.000 2.232 133 E HA 0.106 4.455 4.350 -0.000 0.000 0.265 133 E C -0.399 176.206 176.600 0.008 0.000 1.001 133 E CA -0.620 55.787 56.400 0.011 0.000 0.870 133 E CB 1.466 31.172 29.700 0.010 0.000 1.175 133 E HN 0.633 nan 8.360 nan 0.000 0.407 134 E N 1.385 121.589 120.200 0.007 0.000 2.966 134 E HA -0.130 4.220 4.350 -0.000 0.000 0.254 134 E C 0.304 176.907 176.600 0.005 0.000 0.923 134 E CA 1.448 57.852 56.400 0.005 0.000 0.960 134 E CB -0.584 29.119 29.700 0.005 0.000 0.901 134 E HN 0.814 nan 8.360 nan 0.000 0.525 135 G N 2.789 111.592 108.800 0.005 0.000 2.140 135 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 135 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 135 G C 0.248 175.151 174.900 0.005 0.000 1.013 135 G CA -0.100 45.003 45.100 0.005 0.000 0.705 135 G HN 0.923 nan 8.290 nan 0.000 0.508 136 G N -0.147 108.657 108.800 0.005 0.000 2.370 136 G HA2 0.643 4.603 3.960 -0.000 0.000 0.317 136 G HA3 0.643 4.603 3.960 -0.000 0.000 0.317 136 G C 0.088 174.992 174.900 0.007 0.000 1.162 136 G CA -0.260 44.843 45.100 0.004 0.000 0.922 136 G HN 0.359 nan 8.290 nan 0.000 0.454 137 K N 0.961 121.367 120.400 0.010 0.000 2.836 137 K HA 0.717 5.037 4.320 -0.000 0.000 0.300 137 K C 0.174 176.786 176.600 0.020 0.000 1.004 137 K CA -0.590 55.709 56.287 0.021 0.000 1.140 137 K CB 0.569 33.087 32.500 0.029 0.000 1.458 137 K HN 0.306 nan 8.250 nan 0.000 0.550 138 L N -1.887 119.363 121.223 0.045 0.000 1.316 138 L HA 0.106 4.446 4.340 -0.000 0.000 0.075 138 L C -1.260 175.668 176.870 0.097 0.000 1.511 138 L CA 0.271 55.130 54.840 0.032 0.000 1.115 138 L CB -0.742 41.307 42.059 -0.017 0.000 2.255 138 L HN 0.616 nan 8.230 nan 0.000 0.443 139 Y N 1.973 122.268 120.300 -0.009 0.000 2.718 139 Y HA -0.198 4.351 4.550 -0.000 0.000 0.127 139 Y C -0.227 175.710 175.900 0.061 0.000 1.758 139 Y CA 0.872 58.986 58.100 0.024 0.000 1.227 139 Y CB -0.389 38.106 38.460 0.059 0.000 1.855 139 Y HN 0.352 nan 8.280 nan 0.000 0.292 140 M N 5.400 124.686 119.600 -0.523 0.000 2.363 140 M HA 0.336 4.816 4.480 -0.000 0.000 0.343 140 M C -0.301 175.688 176.300 -0.519 0.000 1.165 140 M CA -0.180 54.881 55.300 -0.398 0.000 1.046 140 M CB 1.298 33.775 32.600 -0.206 0.000 1.648 140 M HN 0.531 nan 8.290 nan 0.000 0.452 141 E N 2.461 122.526 120.200 -0.224 0.000 2.173 141 E HA 0.300 4.649 4.350 -0.000 0.000 0.249 141 E C -1.380 175.251 176.600 0.053 0.000 0.923 141 E CA -0.443 55.914 56.400 -0.072 0.000 0.754 141 E CB 1.532 31.232 29.700 0.000 0.000 1.177 141 E HN 0.439 nan 8.360 nan 0.000 0.430 142 V N 3.938 123.910 119.914 0.097 0.000 2.370 142 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 142 V C -0.436 175.710 176.094 0.088 0.000 1.029 142 V CA -0.630 61.741 62.300 0.118 0.000 0.870 142 V CB 1.212 33.152 31.823 0.194 0.000 0.984 142 V HN 0.556 nan 8.190 nan 0.000 0.451 143 R N 5.637 126.180 120.500 0.072 0.000 2.265 143 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 143 R C -1.059 175.286 176.300 0.075 0.000 1.006 143 R CA -0.340 55.800 56.100 0.066 0.000 0.880 143 R CB 1.666 31.999 30.300 0.055 0.000 1.077 143 R HN 0.820 nan 8.270 nan 0.000 0.454 144 V N 1.603 121.586 119.914 0.115 0.000 2.357 144 V HA 0.481 4.601 4.120 -0.000 0.000 0.284 144 V C -0.435 175.813 176.094 0.256 0.000 1.018 144 V CA -0.942 61.459 62.300 0.169 0.000 0.841 144 V CB 1.579 33.530 31.823 0.214 0.000 0.991 144 V HN 0.645 nan 8.190 nan 0.000 0.437 145 D N 3.332 123.855 120.400 0.205 0.000 2.272 145 D HA 0.661 5.301 4.640 -0.000 0.000 0.247 145 D C 0.283 176.654 176.300 0.120 0.000 0.990 145 D CA -0.368 53.742 54.000 0.184 0.000 0.931 145 D CB 2.175 43.050 40.800 0.125 0.000 1.195 145 D HN 0.897 nan 8.370 nan 0.000 0.477 146 R N 0.242 120.757 120.500 0.024 0.000 2.196 146 R HA 0.626 4.966 4.340 -0.000 0.000 0.340 146 R C 0.306 176.313 176.300 -0.489 0.000 1.043 146 R CA -0.412 55.572 56.100 -0.193 0.000 0.883 146 R CB 0.473 30.740 30.300 -0.054 0.000 1.078 146 R HN 0.535 nan 8.270 nan 0.000 0.462 147 G N -0.317 107.757 108.800 -1.210 0.000 3.176 147 G HA2 0.654 4.614 3.960 -0.000 0.000 0.272 147 G HA3 0.654 4.614 3.960 -0.000 0.000 0.272 147 G C -1.281 172.927 174.900 -1.153 0.000 1.349 147 G CA -0.138 43.967 45.100 -1.658 0.000 0.953 147 G HN 0.909 nan 8.290 nan 0.000 0.559 148 V N -0.255 119.277 119.914 -0.636 0.000 2.760 148 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 148 V C 0.882 177.115 176.094 0.230 0.000 1.077 148 V CA 0.328 62.573 62.300 -0.092 0.000 0.910 148 V CB 0.567 32.358 31.823 -0.054 0.000 1.008 148 V HN 2.227 nan 8.190 nan 0.000 0.424 149 G N 2.912 111.884 108.800 0.287 0.000 2.562 149 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.250 149 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.250 149 G C -0.802 174.316 174.900 0.364 0.000 1.269 149 G CA 0.647 45.913 45.100 0.277 0.000 0.919 149 G HN 1.947 nan 8.290 nan 0.000 0.574 150 Y N 0.488 120.864 120.300 0.128 0.000 2.478 150 Y HA 0.614 5.164 4.550 -0.000 0.000 0.329 150 Y C -0.020 175.914 175.900 0.057 0.000 0.967 150 Y CA -1.014 57.111 58.100 0.042 0.000 1.255 150 Y CB 1.239 39.702 38.460 0.005 0.000 1.103 150 Y HN 0.549 nan 8.280 nan 0.000 0.497 151 V N 9.483 129.233 119.914 -0.275 0.000 2.318 151 V HA 0.355 4.474 4.120 -0.000 0.000 0.271 151 V C -2.167 173.630 176.094 -0.496 0.000 1.030 151 V CA -2.115 60.011 62.300 -0.290 0.000 0.844 151 V CB 0.825 32.713 31.823 0.109 0.000 1.015 151 V HN 0.718 nan 8.190 nan 0.000 0.460 152 P HA 0.092 nan 4.420 nan 0.000 0.267 152 P C 0.756 177.790 177.300 -0.443 0.000 1.200 152 P CA 0.097 62.892 63.100 -0.509 0.000 0.772 152 P CB 0.868 32.351 31.700 -0.362 0.000 0.855 153 A N 3.084 125.676 122.820 -0.381 0.000 1.972 153 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 153 A C 1.698 179.031 177.584 -0.419 0.000 1.169 153 A CA 1.657 53.384 52.037 -0.517 0.000 0.635 153 A CB -1.055 17.802 19.000 -0.238 0.000 0.810 153 A HN 0.583 nan 8.150 nan 0.000 0.446 154 E N -0.738 119.318 120.200 -0.240 0.000 2.338 154 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 154 E C 2.082 178.598 176.600 -0.140 0.000 1.007 154 E CA 0.883 57.197 56.400 -0.143 0.000 0.849 154 E CB -0.105 29.547 29.700 -0.081 0.000 0.774 154 E HN 0.608 nan 8.360 nan 0.000 0.506 155 R N -0.219 120.160 120.500 -0.202 0.000 2.075 155 R HA -0.071 4.269 4.340 -0.000 0.000 0.220 155 R C 2.150 178.422 176.300 -0.047 0.000 1.118 155 R CA 1.360 57.392 56.100 -0.114 0.000 0.986 155 R CB 0.015 30.253 30.300 -0.104 0.000 0.884 155 R HN 0.406 nan 8.270 nan 0.000 0.439 156 H N -1.557 117.503 119.070 -0.017 0.000 2.399 156 H HA 0.282 4.837 4.556 -0.000 0.000 0.300 156 H C 0.759 176.094 175.328 0.012 0.000 1.048 156 H CA 0.539 56.590 56.048 0.005 0.000 1.370 156 H CB -0.652 29.124 29.762 0.023 0.000 1.428 156 H HN 0.333 nan 8.280 nan 0.000 0.534 157 G N 0.956 109.920 108.800 0.274 0.000 2.825 157 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.684 157 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.684 157 G C -0.892 174.164 174.900 0.259 0.000 1.528 157 G CA -0.029 45.198 45.100 0.213 0.000 0.963 157 G HN 0.450 nan 8.290 nan 0.000 0.577 158 I N 1.128 121.792 120.570 0.157 0.000 2.571 158 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 158 I C 0.326 176.491 176.117 0.080 0.000 1.115 158 I CA -0.993 60.370 61.300 0.106 0.000 1.045 158 I CB 1.919 39.980 38.000 0.102 0.000 1.238 158 I HN 0.618 nan 8.210 nan 0.000 0.424 159 K N 3.607 124.043 120.400 0.061 0.000 3.109 159 K HA 0.235 4.555 4.320 -0.000 0.000 0.214 159 K C -0.720 175.909 176.600 0.048 0.000 1.196 159 K CA -0.340 55.979 56.287 0.054 0.000 1.115 159 K CB 0.398 32.924 32.500 0.044 0.000 1.103 159 K HN 0.375 nan 8.250 nan 0.000 0.467 160 D N 3.152 123.586 120.400 0.057 0.000 2.619 160 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 160 D C 0.320 176.656 176.300 0.060 0.000 1.133 160 D CA 0.192 54.222 54.000 0.050 0.000 1.017 160 D CB -0.062 40.770 40.800 0.053 0.000 1.077 160 D HN 0.333 nan 8.370 nan 0.000 0.503 161 R N -0.611 119.918 120.500 0.048 0.000 3.749 161 R HA -0.262 4.078 4.340 -0.000 0.000 0.527 161 R C -0.942 175.418 176.300 0.100 0.000 0.241 161 R CA 0.343 56.479 56.100 0.060 0.000 1.639 161 R CB -1.350 28.968 30.300 0.030 0.000 1.007 161 R HN 0.231 nan 8.270 nan 0.000 0.563 162 I N 0.682 121.325 120.570 0.121 0.000 3.204 162 I HA 0.297 4.467 4.170 -0.000 0.000 0.313 162 I C 0.239 176.467 176.117 0.184 0.000 1.082 162 I CA -0.642 60.736 61.300 0.129 0.000 1.033 162 I CB 1.030 39.089 38.000 0.098 0.000 1.304 162 I HN 0.908 nan 8.210 nan 0.000 0.536 163 N N 0.836 119.612 118.700 0.127 0.000 2.727 163 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 163 N C 0.404 175.956 175.510 0.070 0.000 1.048 163 N CA 0.874 53.970 53.050 0.077 0.000 0.714 163 N CB -1.323 37.178 38.487 0.023 0.000 0.959 163 N HN 0.857 nan 8.380 nan 0.000 0.544 164 A N 0.591 123.471 122.820 0.099 0.000 1.997 164 A HA 0.272 4.592 4.320 -0.000 0.000 0.212 164 A C 1.124 178.744 177.584 0.060 0.000 1.178 164 A CA 0.543 52.649 52.037 0.114 0.000 0.698 164 A CB -0.114 18.956 19.000 0.118 0.000 0.842 164 A HN 0.646 nan 8.150 nan 0.000 0.458 165 I N -0.747 119.844 120.570 0.036 0.000 4.803 165 I HA -0.147 4.023 4.170 -0.000 0.000 0.126 165 I C -2.472 173.664 176.117 0.033 0.000 1.178 165 I CA -0.547 60.759 61.300 0.009 0.000 2.663 165 I CB -1.730 36.241 38.000 -0.048 0.000 1.913 165 I HN 0.148 nan 8.210 nan 0.000 0.326 166 P HA 0.137 nan 4.420 nan 0.000 0.265 166 P C -0.061 177.284 177.300 0.075 0.000 1.187 166 P CA 0.089 63.266 63.100 0.129 0.000 0.766 166 P CB 1.061 32.844 31.700 0.138 0.000 0.820 167 V N 3.100 123.095 119.914 0.135 0.000 2.604 167 V HA 0.172 4.292 4.120 -0.000 0.000 0.305 167 V C 0.329 176.459 176.094 0.060 0.000 1.043 167 V CA -0.741 61.591 62.300 0.054 0.000 0.888 167 V CB 1.673 33.519 31.823 0.037 0.000 0.995 167 V HN 0.478 nan 8.190 nan 0.000 0.429 168 D N 3.202 123.587 120.400 -0.026 0.000 2.525 168 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 168 D C 0.209 176.469 176.300 -0.067 0.000 1.137 168 D CA 0.557 54.523 54.000 -0.056 0.000 0.868 168 D CB 1.282 42.092 40.800 0.017 0.000 1.180 168 D HN 0.746 nan 8.370 nan 0.000 0.465 169 A N 3.800 126.517 122.820 -0.172 0.000 2.256 169 A HA 0.388 4.708 4.320 -0.000 0.000 0.317 169 A C -0.216 177.083 177.584 -0.475 0.000 1.318 169 A CA -0.684 51.060 52.037 -0.489 0.000 0.894 169 A CB 0.369 18.906 19.000 -0.771 0.000 1.165 169 A HN 0.381 nan 8.150 nan 0.000 0.525 170 I N 4.434 124.791 120.570 -0.354 0.000 2.377 170 I HA 0.213 4.383 4.170 -0.000 0.000 0.282 170 I C -0.074 175.939 176.117 -0.172 0.000 1.091 170 I CA -0.191 61.033 61.300 -0.126 0.000 1.207 170 I CB -0.597 37.386 38.000 -0.029 0.000 1.429 170 I HN 0.596 nan 8.210 nan 0.000 0.491 171 F N 1.971 121.956 119.950 0.059 0.000 2.149 171 F HA -0.027 4.500 4.527 -0.000 0.000 0.294 171 F C 1.987 177.786 175.800 -0.003 0.000 1.095 171 F CA 0.579 58.583 58.000 0.007 0.000 1.276 171 F CB -0.485 38.514 39.000 -0.002 0.000 1.023 171 F HN 0.332 nan 8.300 nan 0.000 0.480 172 S N 3.059 118.882 115.700 0.205 0.000 2.784 172 S HA -0.046 4.424 4.470 -0.000 0.000 0.322 172 S C -1.113 173.533 174.600 0.077 0.000 1.234 172 S CA -1.059 57.214 58.200 0.121 0.000 1.064 172 S CB 0.399 63.656 63.200 0.095 0.000 0.787 172 S HN -0.032 nan 8.310 nan 0.000 0.506 173 P HA -0.041 nan 4.420 nan 0.000 0.218 173 P C 0.294 177.620 177.300 0.045 0.000 1.149 173 P CA 0.457 63.575 63.100 0.031 0.000 0.817 173 P CB -0.223 31.483 31.700 0.011 0.000 0.785 174 V N 1.777 121.726 119.914 0.057 0.000 2.540 174 V HA 0.007 4.126 4.120 -0.000 0.000 0.297 174 V C 2.104 178.244 176.094 0.076 0.000 1.024 174 V CA 0.510 62.856 62.300 0.077 0.000 1.105 174 V CB 0.321 32.189 31.823 0.076 0.000 0.938 174 V HN 0.035 nan 8.190 nan 0.000 0.482 175 R N 3.569 124.132 120.500 0.104 0.000 2.225 175 R HA 0.268 4.608 4.340 -0.000 0.000 0.194 175 R C 0.738 177.051 176.300 0.022 0.000 0.957 175 R CA 0.364 56.506 56.100 0.070 0.000 1.042 175 R CB 0.362 30.724 30.300 0.104 0.000 1.004 175 R HN 0.820 nan 8.270 nan 0.000 0.509 176 R N -0.721 119.830 120.500 0.084 0.000 2.824 176 R HA 0.261 4.601 4.340 -0.000 0.000 0.267 176 R C -2.199 174.247 176.300 0.244 0.000 1.035 176 R CA -0.717 55.404 56.100 0.035 0.000 0.887 176 R CB 1.014 31.173 30.300 -0.235 0.000 1.262 176 R HN -0.034 nan 8.270 nan 0.000 0.487 177 V N 0.992 121.027 119.914 0.202 0.000 2.841 177 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 177 V C -0.761 175.494 176.094 0.269 0.000 1.090 177 V CA -0.148 62.323 62.300 0.286 0.000 0.930 177 V CB 1.734 33.677 31.823 0.201 0.000 1.014 177 V HN 1.061 nan 8.190 nan 0.000 0.425 178 A N 3.551 126.575 122.820 0.340 0.000 2.594 178 A HA 1.049 5.369 4.320 -0.000 0.000 0.291 178 A C -1.477 176.292 177.584 0.308 0.000 1.105 178 A CA -0.553 51.637 52.037 0.254 0.000 0.694 178 A CB 2.105 21.241 19.000 0.227 0.000 1.291 178 A HN 1.637 nan 8.150 nan 0.000 0.410 179 F N -0.863 119.140 119.950 0.088 0.000 2.619 179 F HA 0.757 5.284 4.527 -0.000 0.000 0.308 179 F C -1.074 174.759 175.800 0.054 0.000 1.097 179 F CA -0.743 57.297 58.000 0.067 0.000 0.953 179 F CB 1.804 40.840 39.000 0.060 0.000 1.287 179 F HN 0.382 nan 8.300 nan 0.000 0.446 180 Q N 3.049 122.971 119.800 0.204 0.000 2.339 180 Q HA 0.414 4.754 4.340 -0.000 0.000 0.268 180 Q C -1.210 174.873 176.000 0.139 0.000 1.027 180 Q CA -0.688 55.161 55.803 0.078 0.000 0.759 180 Q CB 2.550 31.325 28.738 0.061 0.000 1.244 180 Q HN 0.716 nan 8.270 nan 0.000 0.464 181 V N 3.306 123.281 119.914 0.101 0.000 2.339 181 V HA 0.273 4.393 4.120 -0.000 0.000 0.261 181 V C 0.350 176.485 176.094 0.067 0.000 1.058 181 V CA -0.077 62.297 62.300 0.124 0.000 0.897 181 V CB 0.775 32.684 31.823 0.143 0.000 1.052 181 V HN 0.608 nan 8.190 nan 0.000 0.480 182 E N 2.231 122.470 120.200 0.065 0.000 2.339 182 E HA 0.371 4.721 4.350 -0.000 0.000 0.262 182 E C -0.979 175.645 176.600 0.040 0.000 0.934 182 E CA -0.965 55.460 56.400 0.042 0.000 0.802 182 E CB 1.701 31.422 29.700 0.035 0.000 1.275 182 E HN 0.547 nan 8.360 nan 0.000 0.427 183 D N 0.743 121.160 120.400 0.029 0.000 2.350 183 D HA 0.102 4.742 4.640 -0.000 0.000 0.249 183 D C -0.584 175.730 176.300 0.022 0.000 1.119 183 D CA 0.488 54.503 54.000 0.025 0.000 0.886 183 D CB 1.534 42.346 40.800 0.019 0.000 1.195 183 D HN 0.187 nan 8.370 nan 0.000 0.437 184 T N 1.837 116.404 114.554 0.022 0.000 2.945 184 T HA 0.388 4.737 4.350 -0.000 0.000 0.286 184 T C -0.193 174.514 174.700 0.012 0.000 1.025 184 T CA -0.790 61.321 62.100 0.017 0.000 1.039 184 T CB 0.760 69.639 68.868 0.019 0.000 1.068 184 T HN 0.189 nan 8.240 nan 0.000 0.497 185 R N 3.978 124.483 120.500 0.009 0.000 2.423 185 R HA 0.443 4.783 4.340 -0.000 0.000 0.293 185 R C -1.264 175.039 176.300 0.006 0.000 1.196 185 R CA -0.374 55.730 56.100 0.006 0.000 1.262 185 R CB 0.086 30.389 30.300 0.005 0.000 1.116 185 R HN 0.446 nan 8.270 nan 0.000 0.566 186 L N 0.418 121.644 121.223 0.005 0.000 2.518 186 L HA 0.282 4.622 4.340 -0.000 0.000 0.262 186 L C 0.824 177.695 176.870 0.001 0.000 0.982 186 L CA -0.419 54.423 54.840 0.004 0.000 0.873 186 L CB 2.113 44.175 42.059 0.004 0.000 1.198 186 L HN 0.659 nan 8.230 nan 0.000 0.427 187 G N 2.272 111.072 108.800 0.001 0.000 2.435 187 G HA2 0.200 4.160 3.960 -0.000 0.000 0.277 187 G HA3 0.200 4.160 3.960 -0.000 0.000 0.277 187 G C 0.207 175.106 174.900 -0.001 0.000 0.612 187 G CA 1.344 46.444 45.100 0.000 0.000 2.058 187 G HN 0.700 nan 8.290 nan 0.000 0.554 188 Q N 0.852 120.651 119.800 -0.001 0.000 3.069 188 Q HA 0.637 4.977 4.340 -0.000 0.000 0.228 188 Q C 0.889 176.890 176.000 0.000 0.000 1.131 188 Q CA -0.037 55.765 55.803 -0.003 0.000 0.454 188 Q CB 0.453 29.187 28.738 -0.007 0.000 5.178 188 Q HN 0.521 nan 8.270 nan 0.000 0.289 189 R N 0.324 120.824 120.500 0.001 0.000 2.582 189 R HA 0.381 4.720 4.340 -0.000 0.000 0.271 189 R C -0.101 176.203 176.300 0.008 0.000 1.078 189 R CA 0.402 56.505 56.100 0.005 0.000 1.127 189 R CB 0.563 30.866 30.300 0.006 0.000 1.038 189 R HN 0.594 nan 8.270 nan 0.000 0.500 190 T N 2.979 117.538 114.554 0.009 0.000 4.029 190 T HA 0.041 4.391 4.350 -0.000 0.000 0.226 190 T C -0.868 173.840 174.700 0.014 0.000 0.838 190 T CA 0.710 62.816 62.100 0.010 0.000 0.907 190 T CB -0.586 68.287 68.868 0.009 0.000 1.296 190 T HN 0.428 nan 8.240 nan 0.000 0.711 191 D N 1.309 121.719 120.400 0.017 0.000 3.198 191 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 191 D C -0.781 175.535 176.300 0.027 0.000 1.468 191 D CA -0.152 53.862 54.000 0.023 0.000 0.948 191 D CB 0.202 41.016 40.800 0.023 0.000 1.479 191 D HN 0.324 nan 8.370 nan 0.000 0.611 192 L N -0.140 121.101 121.223 0.029 0.000 2.183 192 L HA 0.621 4.961 4.340 -0.000 0.000 0.253 192 L C -0.534 176.364 176.870 0.047 0.000 1.048 192 L CA -0.778 54.082 54.840 0.032 0.000 0.890 192 L CB 1.659 43.729 42.059 0.019 0.000 1.476 192 L HN -0.170 nan 8.230 nan 0.000 0.455 193 D N 0.302 120.736 120.400 0.056 0.000 2.646 193 D HA 0.329 4.969 4.640 -0.000 0.000 0.245 193 D C -1.166 175.174 176.300 0.065 0.000 1.099 193 D CA -0.400 53.645 54.000 0.075 0.000 0.849 193 D CB 2.189 43.059 40.800 0.117 0.000 1.448 193 D HN 0.178 nan 8.370 nan 0.000 0.489 194 K N 3.810 124.249 120.400 0.064 0.000 2.521 194 K HA 0.304 4.624 4.320 -0.000 0.000 0.248 194 K C -1.003 175.643 176.600 0.077 0.000 0.978 194 K CA -0.562 55.759 56.287 0.056 0.000 0.947 194 K CB 0.846 33.368 32.500 0.037 0.000 1.165 194 K HN 0.444 nan 8.250 nan 0.000 0.445 195 L N 3.669 124.946 121.223 0.089 0.000 2.371 195 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 195 L C -0.461 176.463 176.870 0.089 0.000 1.124 195 L CA 0.384 55.296 54.840 0.119 0.000 0.816 195 L CB 1.437 43.560 42.059 0.108 0.000 1.129 195 L HN 0.779 nan 8.230 nan 0.000 0.448 196 T N 5.161 119.792 114.554 0.128 0.000 3.089 196 T HA 0.411 4.760 4.350 -0.000 0.000 0.340 196 T C -0.675 174.118 174.700 0.156 0.000 1.008 196 T CA -0.709 61.448 62.100 0.094 0.000 1.096 196 T CB 0.170 69.063 68.868 0.041 0.000 1.024 196 T HN 0.406 nan 8.240 nan 0.000 0.477 197 L N 4.035 125.362 121.223 0.173 0.000 2.367 197 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 197 L C 1.777 178.742 176.870 0.157 0.000 1.129 197 L CA -0.802 54.168 54.840 0.216 0.000 0.839 197 L CB 0.378 42.545 42.059 0.180 0.000 1.133 197 L HN 0.429 nan 8.230 nan 0.000 0.453 198 R N 3.484 124.023 120.500 0.064 0.000 2.046 198 R HA 0.377 4.716 4.340 -0.000 0.000 0.223 198 R C 0.201 176.274 176.300 -0.379 0.000 1.179 198 R CA 0.101 56.059 56.100 -0.237 0.000 0.952 198 R CB -0.241 29.819 30.300 -0.401 0.000 0.843 198 R HN 0.687 nan 8.270 nan 0.000 0.439 199 I N 0.662 121.107 120.570 -0.208 0.000 8.587 199 I HA -0.242 3.927 4.170 -0.000 0.000 0.126 199 I C -0.788 175.102 176.117 -0.380 0.000 1.857 199 I CA 0.455 61.713 61.300 -0.071 0.000 2.041 199 I CB -0.388 37.699 38.000 0.146 0.000 3.855 199 I HN 0.337 nan 8.210 nan 0.000 0.170 200 W N 5.653 126.858 121.300 -0.159 0.000 2.761 200 W HA 0.692 5.352 4.660 -0.000 0.000 0.340 200 W C 0.171 176.682 176.519 -0.012 0.000 1.072 200 W CA -0.587 56.684 57.345 -0.122 0.000 1.215 200 W CB 2.409 31.794 29.460 -0.126 0.000 1.420 200 W HN 0.408 nan 8.180 nan 0.000 0.519 201 T N 1.394 116.086 114.554 0.230 0.000 2.900 201 T HA 0.063 4.413 4.350 -0.000 0.000 0.303 201 T C -0.723 174.000 174.700 0.038 0.000 1.142 201 T CA -0.621 61.546 62.100 0.111 0.000 1.007 201 T CB 1.715 70.614 68.868 0.051 0.000 1.156 201 T HN 0.335 nan 8.240 nan 0.000 0.490 202 D N 1.160 121.556 120.400 -0.006 0.000 2.342 202 D HA 0.120 4.760 4.640 -0.000 0.000 0.260 202 D C 1.461 177.558 176.300 -0.339 0.000 1.278 202 D CA -0.380 53.557 54.000 -0.105 0.000 0.910 202 D CB 0.528 41.328 40.800 -0.001 0.000 1.079 202 D HN 0.735 nan 8.370 nan 0.000 0.496 203 G N 2.667 110.890 108.800 -0.962 0.000 3.190 203 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.211 203 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.211 203 G C 1.287 176.068 174.900 -0.199 0.000 1.139 203 G CA 1.107 45.827 45.100 -0.632 0.000 0.718 203 G HN 0.624 nan 8.290 nan 0.000 0.618 204 S N -1.352 114.267 115.700 -0.135 0.000 2.395 204 S HA 0.147 4.616 4.470 -0.000 0.000 0.225 204 S C 0.988 175.562 174.600 -0.043 0.000 1.027 204 S CA 0.868 59.030 58.200 -0.062 0.000 0.965 204 S CB 0.008 63.170 63.200 -0.062 0.000 0.812 204 S HN 0.955 nan 8.310 nan 0.000 0.482 205 V N 0.643 120.529 119.914 -0.047 0.000 2.823 205 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 205 V C -0.652 175.437 176.094 -0.009 0.000 1.072 205 V CA -0.552 61.736 62.300 -0.019 0.000 0.937 205 V CB 1.726 33.543 31.823 -0.010 0.000 1.013 205 V HN 0.274 nan 8.190 nan 0.000 0.430 206 T N 7.619 122.186 114.554 0.021 0.000 2.897 206 T HA 0.364 4.714 4.350 -0.000 0.000 0.294 206 T C -1.723 173.035 174.700 0.096 0.000 1.004 206 T CA -0.602 61.532 62.100 0.057 0.000 1.106 206 T CB 1.408 70.320 68.868 0.074 0.000 0.949 206 T HN 0.793 nan 8.240 nan 0.000 0.520 207 P HA -0.204 nan 4.420 nan 0.000 0.219 207 P C 1.682 179.152 177.300 0.283 0.000 1.161 207 P CA 1.039 64.286 63.100 0.245 0.000 0.909 207 P CB 0.060 31.936 31.700 0.294 0.000 0.793 208 L N -0.096 121.330 121.223 0.339 0.000 2.017 208 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 208 L C 2.535 179.419 176.870 0.023 0.000 1.073 208 L CA 1.931 56.894 54.840 0.205 0.000 0.745 208 L CB -0.924 41.298 42.059 0.272 0.000 0.894 208 L HN -0.069 nan 8.230 nan 0.000 0.432 209 E N -0.160 120.067 120.200 0.046 0.000 2.051 209 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 209 E C 2.205 178.798 176.600 -0.011 0.000 0.991 209 E CA 1.088 57.494 56.400 0.009 0.000 0.799 209 E CB -0.465 29.245 29.700 0.017 0.000 0.748 209 E HN 0.659 nan 8.360 nan 0.000 0.449 210 A N 2.009 124.832 122.820 0.006 0.000 1.873 210 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 210 A C 2.299 179.861 177.584 -0.037 0.000 1.193 210 A CA 1.720 53.757 52.037 -0.000 0.000 0.629 210 A CB -0.847 18.172 19.000 0.031 0.000 0.826 210 A HN 0.268 nan 8.150 nan 0.000 0.447 211 L N 0.521 121.691 121.223 -0.088 0.000 2.013 211 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 211 L C 1.823 178.606 176.870 -0.145 0.000 1.073 211 L CA 2.793 57.522 54.840 -0.184 0.000 0.753 211 L CB -1.108 40.663 42.059 -0.480 0.000 0.890 211 L HN 0.516 nan 8.230 nan 0.000 0.432 212 N N -1.088 117.537 118.700 -0.126 0.000 2.084 212 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 212 N C 1.814 177.286 175.510 -0.063 0.000 1.030 212 N CA 1.659 54.653 53.050 -0.094 0.000 0.849 212 N CB -0.212 38.229 38.487 -0.077 0.000 1.012 212 N HN 0.526 nan 8.380 nan 0.000 0.423 213 Q N 0.264 120.036 119.800 -0.046 0.000 2.135 213 Q HA -0.117 4.222 4.340 -0.000 0.000 0.204 213 Q C 2.184 178.169 176.000 -0.026 0.000 0.981 213 Q CA 1.414 57.199 55.803 -0.029 0.000 0.856 213 Q CB -0.128 28.599 28.738 -0.018 0.000 0.902 213 Q HN 0.437 nan 8.270 nan 0.000 0.425 214 A N 0.447 123.246 122.820 -0.035 0.000 1.877 214 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 214 A C 2.270 179.835 177.584 -0.032 0.000 1.186 214 A CA 1.587 53.606 52.037 -0.030 0.000 0.620 214 A CB -1.006 17.971 19.000 -0.038 0.000 0.822 214 A HN 0.323 nan 8.150 nan 0.000 0.443 215 V N -0.271 119.614 119.914 -0.048 0.000 2.307 215 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 215 V C 2.618 178.693 176.094 -0.030 0.000 1.045 215 V CA 2.348 64.622 62.300 -0.043 0.000 1.024 215 V CB -1.105 30.685 31.823 -0.055 0.000 0.651 215 V HN 0.663 nan 8.190 nan 0.000 0.449 216 A N 0.721 123.520 122.820 -0.034 0.000 1.909 216 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 216 A C 2.224 179.801 177.584 -0.011 0.000 1.223 216 A CA 2.697 54.717 52.037 -0.029 0.000 0.658 216 A CB -0.854 18.128 19.000 -0.029 0.000 0.831 216 A HN 0.559 nan 8.150 nan 0.000 0.462 217 I N -0.984 119.592 120.570 0.011 0.000 2.179 217 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 217 I C 2.430 178.608 176.117 0.101 0.000 1.088 217 I CA 1.214 62.555 61.300 0.069 0.000 1.357 217 I CB -1.413 36.630 38.000 0.072 0.000 1.051 217 I HN 0.337 nan 8.210 nan 0.000 0.409 218 L N 0.985 122.231 121.223 0.039 0.000 1.990 218 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 218 L C 2.504 179.403 176.870 0.048 0.000 1.072 218 L CA 1.957 56.819 54.840 0.037 0.000 0.755 218 L CB -0.889 41.169 42.059 -0.002 0.000 0.889 218 L HN 0.160 nan 8.230 nan 0.000 0.432 219 K N -0.581 119.823 120.400 0.007 0.000 1.987 219 K HA -0.252 4.068 4.320 -0.000 0.000 0.216 219 K C 1.992 178.552 176.600 -0.067 0.000 1.051 219 K CA 2.092 58.368 56.287 -0.019 0.000 0.942 219 K CB -0.340 32.141 32.500 -0.033 0.000 0.722 219 K HN 0.366 nan 8.250 nan 0.000 0.444 220 E N -0.329 119.807 120.200 -0.106 0.000 2.136 220 E HA -0.283 4.067 4.350 -0.000 0.000 0.208 220 E C 2.138 178.424 176.600 -0.524 0.000 1.035 220 E CA 1.612 57.855 56.400 -0.262 0.000 0.838 220 E CB -0.102 29.472 29.700 -0.211 0.000 0.748 220 E HN 0.388 nan 8.360 nan 0.000 0.459 221 H N -0.588 118.280 119.070 -0.336 0.000 2.363 221 H HA -0.078 4.477 4.556 -0.000 0.000 0.301 221 H C 2.259 177.519 175.328 -0.114 0.000 1.074 221 H CA 0.758 56.634 56.048 -0.287 0.000 1.354 221 H CB 0.005 29.780 29.762 0.022 0.000 1.397 221 H HN 0.132 nan 8.280 nan 0.000 0.516 222 L N 1.572 122.866 121.223 0.118 0.000 2.013 222 L HA -0.212 4.127 4.340 -0.000 0.000 0.212 222 L C 1.682 178.665 176.870 0.188 0.000 1.073 222 L CA 1.461 56.422 54.840 0.202 0.000 0.753 222 L CB -1.070 41.048 42.059 0.100 0.000 0.890 222 L HN 0.313 nan 8.230 nan 0.000 0.432 223 N N -1.155 117.535 118.700 -0.018 0.000 2.573 223 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 223 N C 1.568 177.073 175.510 -0.009 0.000 1.107 223 N CA 0.520 53.551 53.050 -0.031 0.000 0.918 223 N CB -0.125 38.297 38.487 -0.109 0.000 0.966 223 N HN 0.361 nan 8.380 nan 0.000 0.448 224 Y N 0.276 120.584 120.300 0.014 0.000 2.274 224 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 224 Y C 0.609 176.439 175.900 -0.117 0.000 1.145 224 Y CA -0.027 58.014 58.100 -0.099 0.000 1.203 224 Y CB -0.817 37.525 38.460 -0.197 0.000 0.984 224 Y HN -0.073 nan 8.280 nan 0.000 0.533 225 F N 0.131 120.174 119.950 0.153 0.000 2.604 225 F HA 0.244 4.771 4.527 -0.000 0.000 0.337 225 F C 0.942 176.778 175.800 0.060 0.000 1.294 225 F CA 0.052 58.105 58.000 0.088 0.000 1.066 225 F CB -0.226 38.812 39.000 0.064 0.000 1.391 225 F HN -0.014 nan 8.300 nan 0.000 0.652 226 A N 2.967 125.892 122.820 0.174 0.000 2.084 226 A HA 0.363 4.682 4.320 -0.000 0.000 0.211 226 A C -0.178 177.458 177.584 0.086 0.000 2.280 226 A CA -0.197 51.908 52.037 0.113 0.000 1.128 226 A CB 0.212 19.266 19.000 0.090 0.000 1.248 226 A HN 0.528 nan 8.150 nan 0.000 0.624 227 N N 1.058 119.796 118.700 0.064 0.000 2.558 227 N HA 0.516 5.255 4.740 -0.000 0.000 0.285 227 N C -2.911 172.622 175.510 0.039 0.000 1.112 227 N CA -1.008 52.071 53.050 0.048 0.000 0.857 227 N CB 1.912 40.420 38.487 0.034 0.000 1.376 227 N HN 0.400 nan 8.380 nan 0.000 0.526 228 P HA 0.297 nan 4.420 nan 0.000 0.276 228 P C -0.245 177.067 177.300 0.021 0.000 1.261 228 P CA -0.227 62.895 63.100 0.036 0.000 0.800 228 P CB 1.704 33.436 31.700 0.053 0.000 1.066 229 E N -0.070 120.138 120.200 0.013 0.000 3.666 229 E HA 0.524 4.874 4.350 -0.000 0.000 0.299 229 E C -0.199 176.406 176.600 0.008 0.000 0.666 229 E CA -0.745 55.659 56.400 0.006 0.000 1.878 229 E CB 0.040 29.738 29.700 -0.003 0.000 2.004 229 E HN 0.465 nan 8.360 nan 0.000 0.422 230 A N 1.271 124.093 122.820 0.004 0.000 2.522 230 A HA 0.074 4.394 4.320 -0.000 0.000 0.285 230 A C -0.299 177.289 177.584 0.008 0.000 1.222 230 A CA 0.581 52.620 52.037 0.004 0.000 0.931 230 A CB -1.110 17.891 19.000 0.001 0.000 1.003 230 A HN 0.356 nan 8.150 nan 0.000 0.560 231 S N 0.200 115.905 115.700 0.009 0.000 2.730 231 S HA 0.847 5.316 4.470 -0.000 0.000 0.284 231 S C 0.487 175.093 174.600 0.010 0.000 1.153 231 S CA -0.020 58.187 58.200 0.012 0.000 0.995 231 S CB 1.042 64.250 63.200 0.014 0.000 1.058 231 S HN 2.381 nan 8.310 nan 0.000 0.552 232 L N -0.508 120.721 121.223 0.011 0.000 0.607 232 L HA 0.128 4.468 4.340 -0.000 0.000 0.357 232 L C -1.209 175.666 176.870 0.009 0.000 1.004 232 L CA -0.719 54.127 54.840 0.009 0.000 1.222 232 L CB -2.284 39.780 42.059 0.007 0.000 0.163 232 L HN 0.758 nan 8.230 nan 0.000 0.130 233 L N 3.600 124.828 121.223 0.008 0.000 2.388 233 L HA 1.054 5.394 4.340 -0.000 0.000 0.264 233 L C -1.751 175.123 176.870 0.007 0.000 0.998 233 L CA -1.696 53.149 54.840 0.008 0.000 0.817 233 L CB 1.529 43.593 42.059 0.009 0.000 1.338 233 L HN 0.940 nan 8.230 nan 0.000 0.414 234 P HA 0.253 nan 4.420 nan 0.000 0.261 234 P C -0.116 177.188 177.300 0.005 0.000 1.158 234 P CA 0.577 63.680 63.100 0.005 0.000 0.758 234 P CB -0.156 31.547 31.700 0.005 0.000 0.763 235 T N 0.000 114.557 114.554 0.005 0.000 3.816 235 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 235 T CA 0.000 62.103 62.100 0.005 0.000 1.349 235 T CB 0.000 68.871 68.868 0.004 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658