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 2buh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRAVITGLG IVSSIGNNQQ EVLASLREGR SGITFSQELK DSGMRSHVWG DATA SEQUENCE NVKLDTTGLI DRKVVRFMSD ASIYAFLSME QAIADAGLSP EAYQNNPRVG DATA SEQUENCE LIAGSGGGSP RFQVFGADAM RGPRGLKAVG PYVVTKAMAS GVSACLATPF DATA SEQUENCE KIHGVNYSIS SACATSAHCI GNAVEQIQLG KQDIVFAGGG EELCWEMACE DATA SEQUENCE FDAMGALSTK YNDTPEKASR TYDAHRDGFV IAGGGGMVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGADMV APSGEGAVRC MKMAMHGVDT PIDYLNSHGT DATA SEQUENCE STPVGDVKEL AAIREVFGDK SPAISATKAM TGHSLGAAGV QEAIYSLLML DATA SEQUENCE EHGFIAPSIN IEELDEQAAG LNIVTETTDR ELTTVMSNSF GFGGTNATLV DATA SEQUENCE MRKLKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.139 122.546 120.400 0.011 0.000 2.382 2 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 2 K C -0.511 176.092 176.600 0.005 0.000 1.009 2 K CA 0.336 56.627 56.287 0.007 0.000 0.970 2 K CB 0.527 33.029 32.500 0.003 0.000 0.934 2 K HN 0.259 nan 8.250 nan 0.000 0.479 3 R N 1.049 121.550 120.500 0.002 0.000 2.486 3 R HA 0.647 4.987 4.340 -0.000 0.000 0.286 3 R C -0.749 175.543 176.300 -0.013 0.000 0.999 3 R CA -0.820 55.279 56.100 -0.001 0.000 0.993 3 R CB 1.734 32.034 30.300 -0.000 0.000 1.084 3 R HN 0.618 nan 8.270 nan 0.000 0.487 4 A N 2.125 124.934 122.820 -0.020 0.000 2.342 4 A HA 0.657 4.977 4.320 -0.000 0.000 0.323 4 A C -0.519 177.040 177.584 -0.042 0.000 1.125 4 A CA -0.680 51.333 52.037 -0.040 0.000 0.785 4 A CB 1.254 20.223 19.000 -0.052 0.000 1.221 4 A HN 0.538 nan 8.150 nan 0.000 0.463 5 V N -0.123 119.759 119.914 -0.052 0.000 3.102 5 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 5 V C -0.609 175.450 176.094 -0.058 0.000 1.135 5 V CA -0.934 61.338 62.300 -0.048 0.000 1.022 5 V CB 1.693 33.489 31.823 -0.044 0.000 1.056 5 V HN 0.697 nan 8.190 nan 0.000 0.436 6 I N 2.606 123.155 120.570 -0.034 0.000 2.321 6 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 6 I C 1.022 177.183 176.117 0.073 0.000 0.998 6 I CA 0.001 61.289 61.300 -0.019 0.000 1.227 6 I CB 1.967 39.945 38.000 -0.037 0.000 1.368 6 I HN 0.965 nan 8.210 nan 0.000 0.466 7 T N 0.759 115.338 114.554 0.041 0.000 3.085 7 T HA 0.479 4.829 4.350 -0.000 0.000 0.264 7 T C 0.384 175.188 174.700 0.173 0.000 1.019 7 T CA -0.401 61.741 62.100 0.070 0.000 0.910 7 T CB 0.380 69.239 68.868 -0.016 0.000 1.059 7 T HN 0.756 nan 8.240 nan 0.000 0.542 8 G N 1.361 110.279 108.800 0.196 0.000 2.579 8 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 8 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 8 G C -2.277 172.638 174.900 0.025 0.000 1.484 8 G CA -0.923 44.288 45.100 0.186 0.000 0.813 8 G HN 0.659 nan 8.290 nan 0.000 0.515 9 L N -1.653 119.570 121.223 -0.000 0.000 2.582 9 L HA 1.022 5.362 4.340 -0.000 0.000 0.257 9 L C -0.108 176.732 176.870 -0.050 0.000 0.974 9 L CA -0.855 53.926 54.840 -0.097 0.000 0.851 9 L CB 1.616 43.523 42.059 -0.252 0.000 1.424 9 L HN 1.356 nan 8.230 nan 0.000 0.412 10 G N 0.931 109.694 108.800 -0.062 0.000 2.706 10 G HA2 0.803 4.763 3.960 -0.000 0.000 0.297 10 G HA3 0.803 4.763 3.960 -0.000 0.000 0.297 10 G C -1.997 172.878 174.900 -0.043 0.000 1.403 10 G CA -0.687 44.390 45.100 -0.039 0.000 0.954 10 G HN 1.021 nan 8.290 nan 0.000 0.500 11 I N 0.668 121.225 120.570 -0.020 0.000 2.842 11 I HA 0.598 4.768 4.170 -0.000 0.000 0.297 11 I C -1.541 174.572 176.117 -0.007 0.000 1.380 11 I CA -0.950 60.336 61.300 -0.023 0.000 1.018 11 I CB 2.369 40.350 38.000 -0.033 0.000 1.311 11 I HN 0.349 nan 8.210 nan 0.000 0.439 12 V N 6.245 126.142 119.914 -0.028 0.000 2.445 12 V HA 0.547 4.667 4.120 -0.000 0.000 0.283 12 V C -0.316 175.697 176.094 -0.136 0.000 1.014 12 V CA -0.213 62.044 62.300 -0.072 0.000 0.852 12 V CB 1.216 32.994 31.823 -0.074 0.000 1.021 12 V HN 0.824 nan 8.190 nan 0.000 0.435 13 S N 2.198 117.846 115.700 -0.087 0.000 2.732 13 S HA 0.473 4.943 4.470 -0.000 0.000 0.293 13 S C 1.102 175.654 174.600 -0.081 0.000 1.159 13 S CA 0.066 58.222 58.200 -0.072 0.000 0.847 13 S CB 1.767 65.008 63.200 0.069 0.000 1.169 13 S HN 0.832 nan 8.310 nan 0.000 0.501 14 S N 0.273 115.934 115.700 -0.066 0.000 2.469 14 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 14 S C 1.384 175.965 174.600 -0.033 0.000 0.998 14 S CA 1.007 59.169 58.200 -0.063 0.000 0.957 14 S CB -1.139 62.035 63.200 -0.044 0.000 0.764 14 S HN 0.981 nan 8.310 nan 0.000 0.514 15 I N -2.697 117.861 120.570 -0.019 0.000 3.974 15 I HA 0.674 4.844 4.170 -0.000 0.000 0.334 15 I C 0.526 176.635 176.117 -0.014 0.000 1.437 15 I CA -0.451 60.832 61.300 -0.028 0.000 1.113 15 I CB 0.299 38.257 38.000 -0.071 0.000 1.063 15 I HN 0.258 nan 8.210 nan 0.000 0.400 16 G N 1.107 109.904 108.800 -0.005 0.000 2.378 16 G HA2 0.035 3.995 3.960 -0.000 0.000 0.302 16 G HA3 0.035 3.995 3.960 -0.000 0.000 0.302 16 G C -0.830 174.070 174.900 -0.000 0.000 1.669 16 G CA -0.644 44.458 45.100 0.003 0.000 0.920 16 G HN 0.008 nan 8.290 nan 0.000 0.697 17 N N 0.057 118.755 118.700 -0.002 0.000 2.280 17 N HA 0.091 4.831 4.740 -0.000 0.000 0.192 17 N C 0.324 175.842 175.510 0.013 0.000 1.109 17 N CA 0.665 53.714 53.050 -0.003 0.000 0.855 17 N CB 0.367 38.855 38.487 0.001 0.000 0.974 17 N HN 0.804 nan 8.380 nan 0.000 0.482 18 N N -1.617 117.095 118.700 0.020 0.000 2.927 18 N HA 0.007 4.747 4.740 -0.000 0.000 0.248 18 N C 0.318 175.852 175.510 0.041 0.000 1.443 18 N CA -0.717 52.350 53.050 0.028 0.000 0.870 18 N CB 0.499 39.002 38.487 0.027 0.000 1.444 18 N HN -0.164 nan 8.380 nan 0.000 0.519 19 Q N -1.232 118.598 119.800 0.050 0.000 2.364 19 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 19 Q C 0.822 176.862 176.000 0.066 0.000 0.970 19 Q CA 1.262 57.109 55.803 0.073 0.000 0.888 19 Q CB -0.132 28.659 28.738 0.088 0.000 0.951 19 Q HN 0.592 nan 8.270 nan 0.000 0.469 20 Q N 1.386 121.210 119.800 0.041 0.000 2.016 20 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 20 Q C 1.743 177.738 176.000 -0.008 0.000 0.978 20 Q CA 2.087 57.897 55.803 0.011 0.000 0.833 20 Q CB 0.060 28.802 28.738 0.007 0.000 0.895 20 Q HN 0.601 nan 8.270 nan 0.000 0.427 21 E N -0.679 119.522 120.200 0.000 0.000 2.106 21 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 21 E C 1.968 178.563 176.600 -0.007 0.000 0.984 21 E CA 1.209 57.603 56.400 -0.010 0.000 0.806 21 E CB -0.013 29.685 29.700 -0.004 0.000 0.750 21 E HN 0.113 nan 8.360 nan 0.000 0.458 22 V N 1.630 121.559 119.914 0.025 0.000 2.343 22 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 22 V C 2.313 178.426 176.094 0.030 0.000 1.051 22 V CA 1.398 63.727 62.300 0.048 0.000 1.036 22 V CB -0.422 31.490 31.823 0.148 0.000 0.654 22 V HN 0.219 nan 8.190 nan 0.000 0.451 23 L N 1.001 122.243 121.223 0.032 0.000 2.012 23 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 23 L C 2.431 179.229 176.870 -0.120 0.000 1.073 23 L CA 2.516 57.350 54.840 -0.011 0.000 0.748 23 L CB -1.035 40.962 42.059 -0.102 0.000 0.891 23 L HN 0.235 nan 8.230 nan 0.000 0.431 24 A N -1.620 121.130 122.820 -0.116 0.000 1.877 24 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 24 A C 2.383 179.901 177.584 -0.109 0.000 1.186 24 A CA 1.943 53.901 52.037 -0.132 0.000 0.620 24 A CB -1.015 17.928 19.000 -0.096 0.000 0.822 24 A HN 0.527 nan 8.150 nan 0.000 0.443 25 S N -0.031 115.623 115.700 -0.077 0.000 2.370 25 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 25 S C 1.840 176.392 174.600 -0.080 0.000 1.033 25 S CA 1.520 59.675 58.200 -0.074 0.000 1.011 25 S CB -0.495 62.662 63.200 -0.072 0.000 0.852 25 S HN 0.501 nan 8.310 nan 0.000 0.457 26 L N 0.785 121.969 121.223 -0.065 0.000 2.017 26 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 26 L C 2.702 179.590 176.870 0.029 0.000 1.073 26 L CA 1.342 56.185 54.840 0.005 0.000 0.745 26 L CB -0.459 41.700 42.059 0.166 0.000 0.894 26 L HN 0.217 nan 8.230 nan 0.000 0.432 27 R N -0.000 120.416 120.500 -0.139 0.000 2.120 27 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 27 R C 1.875 178.094 176.300 -0.136 0.000 1.123 27 R CA 1.215 57.152 56.100 -0.273 0.000 0.975 27 R CB -0.096 29.911 30.300 -0.490 0.000 0.866 27 R HN 0.464 nan 8.270 nan 0.000 0.446 28 E N -0.981 119.157 120.200 -0.103 0.000 2.447 28 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 28 E C 0.640 177.214 176.600 -0.044 0.000 1.028 28 E CA 0.309 56.667 56.400 -0.071 0.000 0.876 28 E CB 0.763 30.422 29.700 -0.069 0.000 0.885 28 E HN 0.443 nan 8.360 nan 0.000 0.500 29 G N 2.682 111.459 108.800 -0.038 0.000 2.221 29 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 29 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 29 G C 0.079 174.959 174.900 -0.033 0.000 1.041 29 G CA 0.320 45.403 45.100 -0.029 0.000 0.807 29 G HN 0.193 nan 8.290 nan 0.000 0.502 30 R N 0.431 120.906 120.500 -0.042 0.000 2.442 30 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 30 R C 0.687 176.966 176.300 -0.034 0.000 1.069 30 R CA 0.389 56.469 56.100 -0.034 0.000 1.022 30 R CB 0.472 30.749 30.300 -0.037 0.000 0.976 30 R HN 0.276 nan 8.270 nan 0.000 0.443 31 S N 1.942 117.632 115.700 -0.017 0.000 2.545 31 S HA 0.281 4.751 4.470 -0.000 0.000 0.275 31 S C 0.776 175.378 174.600 0.004 0.000 1.299 31 S CA -0.287 57.909 58.200 -0.007 0.000 1.048 31 S CB 1.301 64.506 63.200 0.007 0.000 0.938 31 S HN 0.773 nan 8.310 nan 0.000 0.496 32 G N 4.211 113.016 108.800 0.007 0.000 3.502 32 G HA2 0.262 4.222 3.960 -0.000 0.000 0.267 32 G HA3 0.262 4.222 3.960 -0.000 0.000 0.267 32 G C 0.021 174.953 174.900 0.054 0.000 1.090 32 G CA -0.266 44.844 45.100 0.017 0.000 0.795 32 G HN 0.611 nan 8.290 nan 0.000 0.535 33 I N 2.444 123.060 120.570 0.077 0.000 2.396 33 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 33 I C 0.594 176.813 176.117 0.171 0.000 0.999 33 I CA -0.328 61.054 61.300 0.136 0.000 1.310 33 I CB 0.725 38.796 38.000 0.118 0.000 1.404 33 I HN 0.095 nan 8.210 nan 0.000 0.496 34 T N 2.525 117.237 114.554 0.263 0.000 2.865 34 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 34 T C -0.540 174.318 174.700 0.262 0.000 1.119 34 T CA -0.717 61.543 62.100 0.267 0.000 1.007 34 T CB 1.811 70.848 68.868 0.281 0.000 1.225 34 T HN 0.206 nan 8.240 nan 0.000 0.515 35 F N 1.598 121.599 119.950 0.084 0.000 2.429 35 F HA 0.579 5.106 4.527 -0.000 0.000 0.348 35 F C 0.399 176.118 175.800 -0.135 0.000 1.109 35 F CA -0.262 57.733 58.000 -0.009 0.000 1.232 35 F CB 0.966 39.970 39.000 0.007 0.000 1.157 35 F HN 0.669 nan 8.300 nan 0.000 0.564 36 S N 4.845 119.743 115.700 -1.337 0.000 2.566 36 S HA 0.196 4.666 4.470 -0.000 0.000 0.324 36 S C 0.537 174.266 174.600 -1.453 0.000 1.081 36 S CA -0.650 56.671 58.200 -1.464 0.000 1.105 36 S CB 1.233 63.103 63.200 -2.217 0.000 0.981 36 S HN 0.884 nan 8.310 nan 0.000 0.464 37 Q N 3.441 122.672 119.800 -0.949 0.000 2.119 37 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 37 Q C 1.760 177.493 176.000 -0.444 0.000 0.972 37 Q CA 2.163 57.645 55.803 -0.533 0.000 0.847 37 Q CB -0.173 28.486 28.738 -0.132 0.000 0.903 37 Q HN 0.901 nan 8.270 nan 0.000 0.433 38 E N -0.430 119.514 120.200 -0.425 0.000 2.058 38 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 38 E C 1.839 178.246 176.600 -0.321 0.000 0.997 38 E CA 1.439 57.676 56.400 -0.271 0.000 0.801 38 E CB -0.196 29.451 29.700 -0.089 0.000 0.746 38 E HN 0.461 nan 8.360 nan 0.000 0.450 39 L N 0.601 121.531 121.223 -0.488 0.000 2.046 39 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 39 L C 2.841 179.513 176.870 -0.330 0.000 1.077 39 L CA 1.466 56.119 54.840 -0.311 0.000 0.747 39 L CB -0.485 41.367 42.059 -0.346 0.000 0.896 39 L HN 0.140 nan 8.230 nan 0.000 0.432 40 K N 0.196 120.270 120.400 -0.544 0.000 2.057 40 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 40 K C 1.667 178.026 176.600 -0.402 0.000 1.050 40 K CA 1.660 57.522 56.287 -0.708 0.000 0.935 40 K CB 0.009 32.034 32.500 -0.793 0.000 0.715 40 K HN 0.224 nan 8.250 nan 0.000 0.439 41 D N 0.411 120.613 120.400 -0.330 0.000 2.178 41 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 41 D C 1.894 178.001 176.300 -0.320 0.000 0.980 41 D CA 1.515 55.353 54.000 -0.269 0.000 0.842 41 D CB -0.111 40.549 40.800 -0.233 0.000 0.948 41 D HN 0.370 nan 8.370 nan 0.000 0.472 42 S N -0.558 114.909 115.700 -0.389 0.000 2.507 42 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 42 S C 1.748 176.170 174.600 -0.296 0.000 0.988 42 S CA 1.041 58.933 58.200 -0.514 0.000 0.944 42 S CB 0.020 62.906 63.200 -0.523 0.000 0.762 42 S HN 0.336 nan 8.310 nan 0.000 0.526 43 G N 0.463 109.145 108.800 -0.196 0.000 2.144 43 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 43 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 43 G C -0.013 174.877 174.900 -0.016 0.000 0.988 43 G CA 0.136 45.176 45.100 -0.101 0.000 0.659 43 G HN 0.497 nan 8.290 nan 0.000 0.522 44 M N -0.643 118.961 119.600 0.007 0.000 2.202 44 M HA 0.432 4.912 4.480 -0.000 0.000 0.316 44 M C 1.854 178.274 176.300 0.199 0.000 1.138 44 M CA -0.055 55.300 55.300 0.092 0.000 1.151 44 M CB 0.563 33.225 32.600 0.104 0.000 1.422 44 M HN 0.146 nan 8.290 nan 0.000 0.471 45 R N -0.450 120.120 120.500 0.117 0.000 2.189 45 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 45 R C 0.395 176.604 176.300 -0.153 0.000 1.012 45 R CA 0.224 56.336 56.100 0.019 0.000 1.015 45 R CB 0.266 30.559 30.300 -0.011 0.000 0.938 45 R HN 0.543 nan 8.270 nan 0.000 0.472 46 S N 0.654 116.347 115.700 -0.010 0.000 2.411 46 S HA 0.132 4.602 4.470 -0.000 0.000 0.294 46 S C -0.066 174.591 174.600 0.095 0.000 1.115 46 S CA -0.607 57.569 58.200 -0.040 0.000 1.071 46 S CB 0.236 63.423 63.200 -0.021 0.000 0.967 46 S HN 0.337 nan 8.310 nan 0.000 0.488 47 H N 3.029 122.065 119.070 -0.056 0.000 2.487 47 H HA 0.313 4.869 4.556 -0.000 0.000 0.290 47 H C 0.180 175.347 175.328 -0.269 0.000 1.081 47 H CA -0.616 55.317 56.048 -0.192 0.000 1.116 47 H CB 0.354 30.099 29.762 -0.029 0.000 1.560 47 H HN 0.458 nan 8.280 nan 0.000 0.548 48 V N -1.632 118.263 119.914 -0.032 0.000 2.864 48 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 48 V C -1.169 175.005 176.094 0.134 0.000 1.073 48 V CA -0.940 61.369 62.300 0.014 0.000 0.956 48 V CB 2.057 33.950 31.823 0.116 0.000 1.023 48 V HN 0.403 nan 8.190 nan 0.000 0.435 49 W N 1.136 122.456 121.300 0.032 0.000 3.059 49 W HA 0.791 5.451 4.660 -0.000 0.000 0.329 49 W C -0.312 176.232 176.519 0.042 0.000 1.246 49 W CA -1.664 55.703 57.345 0.037 0.000 1.190 49 W CB 0.839 30.317 29.460 0.030 0.000 1.423 49 W HN 1.015 nan 8.180 nan 0.000 0.571 50 G N 2.072 110.983 108.800 0.185 0.000 3.444 50 G HA2 0.348 4.308 3.960 -0.000 0.000 0.315 50 G HA3 0.348 4.308 3.960 -0.000 0.000 0.315 50 G C -0.274 174.496 174.900 -0.217 0.000 1.079 50 G CA -0.779 44.332 45.100 0.019 0.000 1.500 50 G HN 0.614 nan 8.290 nan 0.000 0.518 51 N N -0.330 118.117 118.700 -0.422 0.000 2.467 51 N HA 0.357 5.097 4.740 -0.000 0.000 0.262 51 N C -0.411 174.910 175.510 -0.315 0.000 1.234 51 N CA -0.851 51.834 53.050 -0.609 0.000 0.952 51 N CB 1.721 39.708 38.487 -0.833 0.000 1.158 51 N HN -0.057 nan 8.380 nan 0.000 0.463 52 V N 1.460 121.175 119.914 -0.331 0.000 2.408 52 V HA 0.079 4.199 4.120 -0.000 0.000 0.267 52 V C 0.134 176.142 176.094 -0.143 0.000 1.047 52 V CA -0.566 61.574 62.300 -0.266 0.000 0.937 52 V CB 0.684 32.236 31.823 -0.452 0.000 0.999 52 V HN 0.695 nan 8.190 nan 0.000 0.472 53 K N 6.113 126.463 120.400 -0.085 0.000 2.142 53 K HA 0.500 4.820 4.320 -0.000 0.000 0.250 53 K C -0.895 175.697 176.600 -0.013 0.000 1.148 53 K CA -0.320 55.950 56.287 -0.027 0.000 1.040 53 K CB 0.519 33.016 32.500 -0.006 0.000 1.569 53 K HN 0.450 nan 8.250 nan 0.000 0.361 54 L N 0.945 122.169 121.223 0.001 0.000 2.565 54 L HA 0.283 4.623 4.340 -0.000 0.000 0.261 54 L C -1.736 175.162 176.870 0.047 0.000 0.932 54 L CA -0.475 54.379 54.840 0.023 0.000 0.878 54 L CB 2.222 44.293 42.059 0.020 0.000 1.333 54 L HN 0.245 nan 8.230 nan 0.000 0.409 55 D N 2.037 122.463 120.400 0.043 0.000 2.365 55 D HA 0.266 4.906 4.640 -0.000 0.000 0.237 55 D C 0.982 177.311 176.300 0.049 0.000 1.190 55 D CA 0.499 54.526 54.000 0.045 0.000 0.867 55 D CB 1.261 42.081 40.800 0.035 0.000 1.050 55 D HN 0.688 nan 8.370 nan 0.000 0.491 56 T N -0.082 114.507 114.554 0.059 0.000 3.148 56 T HA 0.020 4.370 4.350 -0.000 0.000 0.253 56 T C 0.850 175.565 174.700 0.025 0.000 1.134 56 T CA -0.256 61.879 62.100 0.057 0.000 1.051 56 T CB -0.432 68.481 68.868 0.075 0.000 0.959 56 T HN 0.252 nan 8.240 nan 0.000 0.525 57 T N 2.506 117.070 114.554 0.017 0.000 2.905 57 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 57 T C 1.549 176.249 174.700 -0.000 0.000 1.024 57 T CA 0.869 62.969 62.100 0.001 0.000 1.151 57 T CB -0.001 68.869 68.868 0.004 0.000 0.987 57 T HN 0.722 nan 8.240 nan 0.000 0.535 58 G N 2.591 111.382 108.800 -0.016 0.000 2.175 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 58 G C 0.866 175.766 174.900 -0.001 0.000 0.979 58 G CA 0.486 45.578 45.100 -0.014 0.000 0.663 58 G HN 0.705 nan 8.290 nan 0.000 0.533 59 L N -0.767 120.460 121.223 0.007 0.000 2.240 59 L HA 0.341 4.681 4.340 -0.000 0.000 0.211 59 L C 1.332 178.225 176.870 0.038 0.000 1.106 59 L CA 0.777 55.641 54.840 0.039 0.000 0.793 59 L CB -0.023 42.076 42.059 0.067 0.000 0.927 59 L HN 0.297 nan 8.230 nan 0.000 0.446 60 I N -1.066 119.479 120.570 -0.042 0.000 2.509 60 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 60 I C -0.184 175.839 176.117 -0.156 0.000 1.020 60 I CA -0.880 60.333 61.300 -0.146 0.000 1.088 60 I CB 2.073 39.851 38.000 -0.371 0.000 1.267 60 I HN -0.130 nan 8.210 nan 0.000 0.430 61 D N 4.890 125.200 120.400 -0.151 0.000 2.571 61 D HA -0.047 4.593 4.640 -0.000 0.000 0.231 61 D C 1.217 177.432 176.300 -0.141 0.000 1.133 61 D CA 0.510 54.440 54.000 -0.117 0.000 0.862 61 D CB 1.064 41.804 40.800 -0.099 0.000 1.179 61 D HN 0.510 nan 8.370 nan 0.000 0.474 62 R N 3.434 123.870 120.500 -0.107 0.000 2.096 62 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 62 R C 1.921 178.138 176.300 -0.138 0.000 1.139 62 R CA 1.293 57.319 56.100 -0.122 0.000 0.952 62 R CB -0.174 30.072 30.300 -0.091 0.000 0.854 62 R HN 0.461 nan 8.270 nan 0.000 0.436 63 K N 0.499 120.848 120.400 -0.085 0.000 2.442 63 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 63 K C 1.807 178.429 176.600 0.038 0.000 1.042 63 K CA 0.732 57.004 56.287 -0.025 0.000 0.958 63 K CB 0.259 32.769 32.500 0.016 0.000 0.766 63 K HN 0.066 nan 8.250 nan 0.000 0.474 64 V N -0.332 119.539 119.914 -0.072 0.000 2.521 64 V HA -0.087 4.033 4.120 -0.000 0.000 0.239 64 V C 1.845 177.849 176.094 -0.151 0.000 1.053 64 V CA 0.679 62.913 62.300 -0.110 0.000 1.073 64 V CB 0.296 31.948 31.823 -0.286 0.000 0.746 64 V HN 0.051 nan 8.190 nan 0.000 0.476 65 V N 2.485 122.243 119.914 -0.260 0.000 2.720 65 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 65 V C 2.754 178.674 176.094 -0.291 0.000 1.082 65 V CA 2.291 64.420 62.300 -0.285 0.000 1.101 65 V CB -0.668 30.994 31.823 -0.269 0.000 0.693 65 V HN 0.732 nan 8.190 nan 0.000 0.479 66 R N -1.014 119.270 120.500 -0.361 0.000 2.193 66 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 66 R C 1.765 177.571 176.300 -0.824 0.000 1.110 66 R CA 2.132 57.814 56.100 -0.697 0.000 0.988 66 R CB -0.699 28.983 30.300 -1.030 0.000 0.871 66 R HN 0.505 nan 8.270 nan 0.000 0.458 67 F N 1.388 121.101 119.950 -0.396 0.000 2.776 67 F HA 0.315 4.842 4.527 -0.000 0.000 0.300 67 F C 0.879 176.529 175.800 -0.250 0.000 1.116 67 F CA -0.408 57.454 58.000 -0.230 0.000 1.375 67 F CB 0.178 39.111 39.000 -0.111 0.000 1.109 67 F HN -0.025 nan 8.300 nan 0.000 0.585 68 M N -0.772 118.731 119.600 -0.161 0.000 2.537 68 M HA 0.577 5.057 4.480 -0.000 0.000 0.324 68 M C 0.146 176.251 176.300 -0.325 0.000 1.187 68 M CA -0.857 54.322 55.300 -0.202 0.000 0.993 68 M CB 1.595 34.100 32.600 -0.158 0.000 1.666 68 M HN -0.086 nan 8.290 nan 0.000 0.461 69 S N -0.624 114.916 115.700 -0.268 0.000 2.738 69 S HA 0.336 4.806 4.470 -0.000 0.000 0.284 69 S C 0.220 174.725 174.600 -0.158 0.000 1.146 69 S CA -0.616 57.468 58.200 -0.192 0.000 0.997 69 S CB 0.961 64.135 63.200 -0.042 0.000 1.081 69 S HN 0.727 nan 8.310 nan 0.000 0.553 70 D N 1.038 121.352 120.400 -0.144 0.000 2.182 70 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 70 D C 2.137 178.073 176.300 -0.608 0.000 0.986 70 D CA 1.727 55.447 54.000 -0.468 0.000 0.847 70 D CB -0.830 39.713 40.800 -0.428 0.000 0.942 70 D HN 0.667 nan 8.370 nan 0.000 0.467 71 A N 0.379 123.060 122.820 -0.233 0.000 1.902 71 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 71 A C 2.428 179.984 177.584 -0.047 0.000 1.181 71 A CA 1.902 53.894 52.037 -0.074 0.000 0.623 71 A CB -0.532 18.482 19.000 0.024 0.000 0.818 71 A HN 0.183 nan 8.150 nan 0.000 0.443 72 S N -0.368 115.295 115.700 -0.062 0.000 2.406 72 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 72 S C 1.753 176.367 174.600 0.023 0.000 1.020 72 S CA 1.147 59.349 58.200 0.003 0.000 0.965 72 S CB -0.424 62.767 63.200 -0.016 0.000 0.798 72 S HN 0.537 nan 8.310 nan 0.000 0.488 73 I N 0.468 120.970 120.570 -0.113 0.000 2.179 73 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 73 I C 1.975 178.165 176.117 0.121 0.000 1.088 73 I CA 1.293 62.552 61.300 -0.069 0.000 1.357 73 I CB -0.420 37.449 38.000 -0.219 0.000 1.051 73 I HN 0.262 nan 8.210 nan 0.000 0.409 74 Y N 0.843 121.191 120.300 0.079 0.000 2.224 74 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 74 Y C 2.635 178.585 175.900 0.084 0.000 1.146 74 Y CA 0.642 58.782 58.100 0.068 0.000 1.182 74 Y CB -1.356 37.124 38.460 0.033 0.000 0.983 74 Y HN 0.121 nan 8.280 nan 0.000 0.524 75 A N -0.476 122.489 122.820 0.241 0.000 1.897 75 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 75 A C 2.162 179.855 177.584 0.182 0.000 1.181 75 A CA 1.074 53.212 52.037 0.167 0.000 0.620 75 A CB -1.262 17.819 19.000 0.135 0.000 0.821 75 A HN 0.396 nan 8.150 nan 0.000 0.443 76 F N 0.838 120.856 119.950 0.112 0.000 2.046 76 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 76 F C 1.981 177.884 175.800 0.172 0.000 1.123 76 F CA 1.962 60.068 58.000 0.177 0.000 1.199 76 F CB -0.308 38.744 39.000 0.087 0.000 0.972 76 F HN 0.140 nan 8.300 nan 0.000 0.474 77 L N -0.647 120.769 121.223 0.321 0.000 2.042 77 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 77 L C 2.505 179.408 176.870 0.055 0.000 1.076 77 L CA 1.514 56.468 54.840 0.191 0.000 0.749 77 L CB -1.038 41.152 42.059 0.217 0.000 0.893 77 L HN 0.123 nan 8.230 nan 0.000 0.432 78 S N -0.384 115.348 115.700 0.054 0.000 2.368 78 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 78 S C 1.942 176.490 174.600 -0.085 0.000 1.030 78 S CA 1.622 59.819 58.200 -0.005 0.000 0.999 78 S CB -0.252 62.954 63.200 0.009 0.000 0.844 78 S HN 0.355 nan 8.310 nan 0.000 0.459 79 M N 1.412 120.914 119.600 -0.162 0.000 2.159 79 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 79 M C 1.958 177.994 176.300 -0.440 0.000 1.063 79 M CA 1.433 56.504 55.300 -0.381 0.000 1.110 79 M CB -0.177 32.026 32.600 -0.661 0.000 1.374 79 M HN 0.271 nan 8.290 nan 0.000 0.411 80 E N -0.223 119.795 120.200 -0.304 0.000 2.058 80 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 80 E C 2.041 178.570 176.600 -0.118 0.000 0.997 80 E CA 1.659 57.947 56.400 -0.188 0.000 0.801 80 E CB -0.205 29.446 29.700 -0.081 0.000 0.746 80 E HN 0.672 nan 8.360 nan 0.000 0.450 81 Q N 0.189 119.943 119.800 -0.076 0.000 2.061 81 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 81 Q C 2.262 178.240 176.000 -0.036 0.000 0.984 81 Q CA 1.443 57.227 55.803 -0.032 0.000 0.846 81 Q CB -0.212 28.519 28.738 -0.012 0.000 0.902 81 Q HN 0.242 nan 8.270 nan 0.000 0.421 82 A N 0.871 123.652 122.820 -0.065 0.000 1.902 82 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 82 A C 2.040 179.609 177.584 -0.025 0.000 1.181 82 A CA 1.228 53.246 52.037 -0.032 0.000 0.623 82 A CB -0.694 18.292 19.000 -0.023 0.000 0.818 82 A HN 0.321 nan 8.150 nan 0.000 0.443 83 I N -0.329 120.174 120.570 -0.112 0.000 2.163 83 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 83 I C 2.988 179.075 176.117 -0.050 0.000 1.085 83 I CA 1.222 62.436 61.300 -0.142 0.000 1.347 83 I CB -0.381 37.400 38.000 -0.366 0.000 1.044 83 I HN 0.373 nan 8.210 nan 0.000 0.408 84 A N 0.196 122.998 122.820 -0.030 0.000 1.898 84 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 84 A C 1.987 179.588 177.584 0.028 0.000 1.181 84 A CA 2.194 54.238 52.037 0.011 0.000 0.620 84 A CB -0.700 18.308 19.000 0.015 0.000 0.819 84 A HN 0.444 nan 8.150 nan 0.000 0.442 85 D N -0.202 120.221 120.400 0.039 0.000 2.178 85 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 85 D C 1.731 178.088 176.300 0.095 0.000 0.980 85 D CA 1.374 55.423 54.000 0.082 0.000 0.842 85 D CB -0.123 40.752 40.800 0.125 0.000 0.948 85 D HN 0.344 nan 8.370 nan 0.000 0.472 86 A N -0.787 122.074 122.820 0.068 0.000 2.218 86 A HA 0.440 4.760 4.320 -0.000 0.000 0.209 86 A C 1.672 179.283 177.584 0.044 0.000 1.168 86 A CA 0.775 52.846 52.037 0.056 0.000 0.804 86 A CB -0.488 18.520 19.000 0.012 0.000 0.834 86 A HN 0.395 nan 8.150 nan 0.000 0.482 87 G N -0.402 108.423 108.800 0.043 0.000 2.295 87 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.287 87 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.287 87 G C -0.139 174.800 174.900 0.065 0.000 1.055 87 G CA 0.369 45.497 45.100 0.046 0.000 0.922 87 G HN 0.469 nan 8.290 nan 0.000 0.503 88 L N 1.638 122.907 121.223 0.076 0.000 2.265 88 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 88 L C 1.195 178.203 176.870 0.230 0.000 1.033 88 L CA -0.328 54.600 54.840 0.147 0.000 0.814 88 L CB 1.443 43.577 42.059 0.125 0.000 1.203 88 L HN 0.453 nan 8.230 nan 0.000 0.423 89 S N 2.788 118.615 115.700 0.211 0.000 2.617 89 S HA 0.354 4.824 4.470 -0.000 0.000 0.269 89 S C -1.908 172.821 174.600 0.215 0.000 1.292 89 S CA -1.158 57.151 58.200 0.182 0.000 1.010 89 S CB 1.376 64.634 63.200 0.096 0.000 0.944 89 S HN 0.340 nan 8.310 nan 0.000 0.536 90 P HA -0.204 nan 4.420 nan 0.000 0.214 90 P C 1.319 178.452 177.300 -0.278 0.000 1.169 90 P CA 1.545 64.552 63.100 -0.156 0.000 0.908 90 P CB -0.107 31.552 31.700 -0.068 0.000 0.791 91 E N -0.556 119.576 120.200 -0.113 0.000 2.515 91 E HA -0.047 4.303 4.350 -0.000 0.000 0.201 91 E C 1.452 178.021 176.600 -0.052 0.000 1.071 91 E CA 1.068 57.410 56.400 -0.096 0.000 0.880 91 E CB -0.786 28.887 29.700 -0.045 0.000 0.828 91 E HN 0.237 nan 8.360 nan 0.000 0.540 92 A N 0.553 123.373 122.820 -0.001 0.000 2.063 92 A HA 0.065 4.385 4.320 -0.000 0.000 0.211 92 A C 1.602 179.281 177.584 0.159 0.000 1.177 92 A CA 0.612 52.709 52.037 0.099 0.000 0.759 92 A CB -0.275 18.824 19.000 0.165 0.000 0.857 92 A HN 0.411 nan 8.150 nan 0.000 0.468 93 Y N -1.913 118.424 120.300 0.063 0.000 2.452 93 Y HA 0.453 5.003 4.550 -0.000 0.000 0.262 93 Y C 0.655 176.580 175.900 0.042 0.000 1.089 93 Y CA -0.625 57.527 58.100 0.086 0.000 1.262 93 Y CB -0.130 38.446 38.460 0.192 0.000 1.236 93 Y HN 0.127 nan 8.280 nan 0.000 0.512 94 Q N 2.099 121.493 119.800 -0.677 0.000 2.354 94 Q HA 0.151 4.491 4.340 -0.000 0.000 0.244 94 Q C -0.186 175.598 176.000 -0.360 0.000 0.969 94 Q CA -0.306 55.179 55.803 -0.530 0.000 0.885 94 Q CB 0.299 28.684 28.738 -0.588 0.000 1.241 94 Q HN 0.336 nan 8.270 nan 0.000 0.461 95 N N 2.204 120.594 118.700 -0.517 0.000 2.699 95 N HA -0.216 4.524 4.740 -0.000 0.000 0.256 95 N C -1.200 174.047 175.510 -0.438 0.000 0.993 95 N CA 0.784 53.303 53.050 -0.884 0.000 0.759 95 N CB -1.016 37.202 38.487 -0.449 0.000 0.906 95 N HN 0.546 nan 8.380 nan 0.000 0.541 96 N N 0.298 118.846 118.700 -0.254 0.000 2.504 96 N HA 0.239 4.979 4.740 -0.000 0.000 0.280 96 N C -1.839 173.722 175.510 0.085 0.000 1.052 96 N CA -1.738 51.298 53.050 -0.023 0.000 0.887 96 N CB 1.623 40.109 38.487 -0.001 0.000 1.323 96 N HN -0.113 nan 8.380 nan 0.000 0.509 97 P HA -0.064 nan 4.420 nan 0.000 0.228 97 P C 0.566 177.911 177.300 0.075 0.000 1.151 97 P CA 0.705 63.883 63.100 0.130 0.000 0.770 97 P CB 0.522 32.285 31.700 0.105 0.000 0.786 98 R N -0.393 120.137 120.500 0.051 0.000 2.317 98 R HA 0.206 4.546 4.340 -0.000 0.000 0.208 98 R C 0.277 176.569 176.300 -0.013 0.000 0.914 98 R CA -0.036 56.070 56.100 0.011 0.000 1.060 98 R CB 0.051 30.349 30.300 -0.003 0.000 1.015 98 R HN 0.153 nan 8.270 nan 0.000 0.498 99 V N 0.521 120.457 119.914 0.036 0.000 2.384 99 V HA 0.612 4.732 4.120 -0.000 0.000 0.287 99 V C 0.570 176.724 176.094 0.100 0.000 1.020 99 V CA -0.744 61.593 62.300 0.061 0.000 0.850 99 V CB 1.552 33.471 31.823 0.161 0.000 0.987 99 V HN 0.245 nan 8.190 nan 0.000 0.436 100 G N 3.329 112.166 108.800 0.062 0.000 3.013 100 G HA2 0.842 4.802 3.960 -0.000 0.000 0.278 100 G HA3 0.842 4.802 3.960 -0.000 0.000 0.278 100 G C -1.664 173.288 174.900 0.087 0.000 1.353 100 G CA -0.773 44.358 45.100 0.050 0.000 1.043 100 G HN 0.681 nan 8.290 nan 0.000 0.523 101 L N -0.461 120.756 121.223 -0.010 0.000 2.493 101 L HA 0.710 5.050 4.340 -0.000 0.000 0.265 101 L C -1.544 175.229 176.870 -0.161 0.000 0.954 101 L CA -0.729 54.107 54.840 -0.008 0.000 0.844 101 L CB 1.925 44.002 42.059 0.029 0.000 1.302 101 L HN 0.443 nan 8.230 nan 0.000 0.405 102 I N 5.098 125.588 120.570 -0.134 0.000 2.503 102 I HA 0.753 4.923 4.170 -0.000 0.000 0.282 102 I C -0.676 175.413 176.117 -0.048 0.000 1.059 102 I CA -0.353 60.838 61.300 -0.181 0.000 1.081 102 I CB 1.784 39.660 38.000 -0.208 0.000 1.210 102 I HN 0.670 nan 8.210 nan 0.000 0.450 103 A N 4.217 127.035 122.820 -0.003 0.000 2.540 103 A HA 0.924 5.244 4.320 -0.000 0.000 0.297 103 A C -0.706 176.916 177.584 0.065 0.000 1.056 103 A CA -0.339 51.718 52.037 0.033 0.000 0.700 103 A CB 1.752 20.769 19.000 0.029 0.000 1.280 103 A HN 0.776 nan 8.150 nan 0.000 0.398 104 G N -0.069 108.776 108.800 0.076 0.000 2.975 104 G HA2 0.883 4.843 3.960 -0.000 0.000 0.291 104 G HA3 0.883 4.843 3.960 -0.000 0.000 0.291 104 G C -0.446 174.506 174.900 0.086 0.000 1.334 104 G CA 0.131 45.285 45.100 0.089 0.000 0.843 104 G HN 1.948 nan 8.290 nan 0.000 0.548 105 S N -2.223 113.531 115.700 0.091 0.000 2.618 105 S HA 0.647 5.117 4.470 -0.000 0.000 0.277 105 S C 0.946 175.607 174.600 0.102 0.000 1.138 105 S CA 0.263 58.518 58.200 0.092 0.000 0.844 105 S CB 1.462 64.713 63.200 0.086 0.000 1.127 105 S HN 1.454 nan 8.310 nan 0.000 0.474 106 G N -0.065 108.800 108.800 0.108 0.000 2.408 106 G HA2 0.329 4.289 3.960 -0.000 0.000 0.215 106 G HA3 0.329 4.289 3.960 -0.000 0.000 0.215 106 G C 0.861 175.833 174.900 0.120 0.000 1.156 106 G CA 0.438 45.614 45.100 0.127 0.000 0.793 106 G HN 1.277 nan 8.290 nan 0.000 0.535 107 G N -1.331 107.534 108.800 0.108 0.000 3.528 107 G HA2 0.466 4.426 3.960 -0.000 0.000 0.266 107 G HA3 0.466 4.426 3.960 -0.000 0.000 0.266 107 G C 1.048 175.993 174.900 0.074 0.000 1.004 107 G CA 0.843 45.996 45.100 0.089 0.000 0.853 107 G HN 1.080 nan 8.290 nan 0.000 0.501 108 G N 0.530 109.377 108.800 0.077 0.000 2.675 108 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.312 108 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.312 108 G C 0.461 175.406 174.900 0.076 0.000 1.186 108 G CA 0.882 46.025 45.100 0.071 0.000 0.965 108 G HN 1.535 nan 8.290 nan 0.000 0.548 109 S N 1.395 117.147 115.700 0.086 0.000 2.381 109 S HA 0.642 5.112 4.470 -0.000 0.000 0.193 109 S C -1.445 173.209 174.600 0.090 0.000 1.287 109 S CA 0.087 58.356 58.200 0.115 0.000 1.199 109 S CB 1.801 65.128 63.200 0.211 0.000 1.214 109 S HN 0.239 nan 8.310 nan 0.000 0.444 110 P HA -0.090 nan 4.420 nan 0.000 0.216 110 P C 1.549 178.800 177.300 -0.083 0.000 1.150 110 P CA 0.674 63.755 63.100 -0.033 0.000 0.837 110 P CB 0.133 31.791 31.700 -0.070 0.000 0.786 111 R N -0.787 119.639 120.500 -0.123 0.000 2.080 111 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 111 R C 1.895 178.062 176.300 -0.221 0.000 1.137 111 R CA 1.837 57.786 56.100 -0.253 0.000 0.943 111 R CB -1.005 29.094 30.300 -0.335 0.000 0.846 111 R HN 0.103 nan 8.270 nan 0.000 0.431 112 F N 0.701 120.659 119.950 0.014 0.000 2.456 112 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 112 F C 2.488 178.371 175.800 0.140 0.000 1.104 112 F CA 0.911 58.974 58.000 0.105 0.000 1.435 112 F CB -0.020 39.007 39.000 0.044 0.000 1.078 112 F HN 0.146 nan 8.300 nan 0.000 0.546 113 Q N -0.236 119.681 119.800 0.195 0.000 2.079 113 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 113 Q C 2.359 178.406 176.000 0.078 0.000 0.974 113 Q CA 1.646 57.522 55.803 0.121 0.000 0.840 113 Q CB -0.295 28.482 28.738 0.065 0.000 0.898 113 Q HN 0.270 nan 8.270 nan 0.000 0.430 114 V N 0.425 120.360 119.914 0.035 0.000 2.453 114 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 114 V C 1.862 177.979 176.094 0.039 0.000 1.048 114 V CA 1.476 63.779 62.300 0.005 0.000 1.049 114 V CB -0.597 31.187 31.823 -0.066 0.000 0.672 114 V HN 0.332 nan 8.190 nan 0.000 0.457 115 F N 2.406 122.315 119.950 -0.068 0.000 2.095 115 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 115 F C 2.192 178.005 175.800 0.021 0.000 1.104 115 F CA 1.824 59.795 58.000 -0.049 0.000 1.232 115 F CB -0.950 37.981 39.000 -0.115 0.000 0.987 115 F HN 0.140 nan 8.300 nan 0.000 0.475 116 G N -0.282 108.504 108.800 -0.024 0.000 2.440 116 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 116 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 116 G C 1.810 176.614 174.900 -0.162 0.000 1.154 116 G CA 0.982 46.012 45.100 -0.117 0.000 0.767 116 G HN 0.665 nan 8.290 nan 0.000 0.552 117 A N 0.973 123.740 122.820 -0.088 0.000 1.898 117 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 117 A C 2.116 179.638 177.584 -0.103 0.000 1.181 117 A CA 2.041 54.035 52.037 -0.070 0.000 0.620 117 A CB -0.397 18.586 19.000 -0.028 0.000 0.819 117 A HN 0.276 nan 8.150 nan 0.000 0.442 118 D N 0.267 120.590 120.400 -0.127 0.000 2.097 118 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 118 D C 2.278 178.467 176.300 -0.185 0.000 0.989 118 D CA 1.624 55.552 54.000 -0.120 0.000 0.827 118 D CB -0.546 40.204 40.800 -0.083 0.000 0.966 118 D HN 0.406 nan 8.370 nan 0.000 0.456 119 A N 0.929 123.535 122.820 -0.357 0.000 1.865 119 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 119 A C 2.183 179.653 177.584 -0.191 0.000 1.191 119 A CA 2.056 53.881 52.037 -0.352 0.000 0.623 119 A CB -0.649 17.980 19.000 -0.618 0.000 0.826 119 A HN 0.172 nan 8.150 nan 0.000 0.444 120 M N -0.292 119.207 119.600 -0.168 0.000 2.202 120 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 120 M C 1.676 177.934 176.300 -0.071 0.000 1.063 120 M CA 1.584 56.825 55.300 -0.098 0.000 1.097 120 M CB -0.427 32.127 32.600 -0.078 0.000 1.382 120 M HN 0.353 nan 8.290 nan 0.000 0.413 121 R N -0.218 120.239 120.500 -0.072 0.000 2.310 121 R HA 0.291 4.631 4.340 -0.000 0.000 0.202 121 R C 1.009 177.284 176.300 -0.042 0.000 0.933 121 R CA 0.309 56.381 56.100 -0.047 0.000 1.054 121 R CB -0.272 30.005 30.300 -0.038 0.000 0.985 121 R HN 0.448 nan 8.270 nan 0.000 0.489 122 G N 0.612 109.379 108.800 -0.054 0.000 2.557 122 G HA2 0.184 4.144 3.960 -0.000 0.000 0.302 122 G HA3 0.184 4.144 3.960 -0.000 0.000 0.302 122 G C -1.592 173.290 174.900 -0.031 0.000 1.311 122 G CA -1.100 43.976 45.100 -0.040 0.000 1.030 122 G HN -0.074 nan 8.290 nan 0.000 0.509 123 P HA -0.002 nan 4.420 nan 0.000 0.234 123 P C 0.982 178.273 177.300 -0.014 0.000 1.167 123 P CA 0.532 63.623 63.100 -0.014 0.000 0.763 123 P CB 0.423 32.118 31.700 -0.008 0.000 0.835 124 R N -0.929 119.559 120.500 -0.019 0.000 2.308 124 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 124 R C 1.725 178.010 176.300 -0.026 0.000 0.898 124 R CA 0.723 56.813 56.100 -0.017 0.000 1.046 124 R CB -0.435 29.859 30.300 -0.009 0.000 1.026 124 R HN 0.192 nan 8.270 nan 0.000 0.512 125 G N 2.214 110.992 108.800 -0.038 0.000 2.672 125 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.324 125 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.324 125 G C 0.975 175.846 174.900 -0.048 0.000 1.286 125 G CA 0.653 45.727 45.100 -0.044 0.000 1.004 125 G HN 0.263 nan 8.290 nan 0.000 0.548 126 L N 0.442 121.643 121.223 -0.036 0.000 2.187 126 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 126 L C 2.981 179.836 176.870 -0.025 0.000 1.100 126 L CA 2.072 56.893 54.840 -0.032 0.000 0.765 126 L CB -0.457 41.586 42.059 -0.026 0.000 0.904 126 L HN 0.513 nan 8.230 nan 0.000 0.437 127 K N 0.009 120.398 120.400 -0.018 0.000 2.097 127 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 127 K C 2.241 178.849 176.600 0.013 0.000 1.050 127 K CA 1.270 57.554 56.287 -0.006 0.000 0.938 127 K CB -0.195 32.303 32.500 -0.002 0.000 0.718 127 K HN 0.278 nan 8.250 nan 0.000 0.442 128 A N 0.825 123.645 122.820 -0.000 0.000 1.929 128 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 128 A C 2.316 179.922 177.584 0.036 0.000 1.176 128 A CA 0.928 52.977 52.037 0.019 0.000 0.628 128 A CB -0.484 18.491 19.000 -0.041 0.000 0.816 128 A HN 0.039 nan 8.150 nan 0.000 0.444 129 V N -0.345 119.547 119.914 -0.036 0.000 2.255 129 V HA 0.103 4.223 4.120 -0.000 0.000 0.247 129 V C 1.670 177.856 176.094 0.153 0.000 1.051 129 V CA 1.401 63.699 62.300 -0.003 0.000 1.018 129 V CB -1.966 29.838 31.823 -0.031 0.000 0.641 129 V HN 1.333 nan 8.190 nan 0.000 0.445 130 G N 0.216 109.053 108.800 0.062 0.000 2.781 130 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.683 130 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.683 130 G C -1.814 173.027 174.900 -0.098 0.000 1.390 130 G CA -0.082 45.024 45.100 0.010 0.000 0.850 130 G HN 0.351 nan 8.290 nan 0.000 0.557 131 P HA 0.264 nan 4.420 nan 0.000 0.263 131 P C 0.012 177.027 177.300 -0.476 0.000 1.448 131 P CA 0.463 63.322 63.100 -0.401 0.000 0.983 131 P CB 0.005 31.412 31.700 -0.488 0.000 1.481 132 Y N -1.486 118.765 120.300 -0.082 0.000 2.481 132 Y HA 0.125 4.675 4.550 -0.000 0.000 0.247 132 Y C 2.156 177.994 175.900 -0.104 0.000 1.151 132 Y CA -0.152 57.849 58.100 -0.165 0.000 1.238 132 Y CB -0.217 38.035 38.460 -0.347 0.000 1.179 132 Y HN -0.264 nan 8.280 nan 0.000 0.524 133 V N -1.388 118.588 119.914 0.103 0.000 2.453 133 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 133 V C 2.063 178.208 176.094 0.085 0.000 1.048 133 V CA 1.396 63.772 62.300 0.126 0.000 1.049 133 V CB -0.642 31.314 31.823 0.221 0.000 0.672 133 V HN 0.211 nan 8.190 nan 0.000 0.457 134 V N 1.322 121.282 119.914 0.077 0.000 2.295 134 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 134 V C 2.836 178.972 176.094 0.069 0.000 1.049 134 V CA 2.641 64.983 62.300 0.070 0.000 1.024 134 V CB -1.324 30.537 31.823 0.062 0.000 0.648 134 V HN 0.807 nan 8.190 nan 0.000 0.447 135 T N -1.969 112.643 114.554 0.097 0.000 2.962 135 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 135 T C 1.709 176.422 174.700 0.021 0.000 1.088 135 T CA 1.250 63.407 62.100 0.096 0.000 1.127 135 T CB -0.224 68.777 68.868 0.222 0.000 0.883 135 T HN 0.487 nan 8.240 nan 0.000 0.493 136 K N 0.973 121.342 120.400 -0.052 0.000 2.166 136 K HA 0.382 4.702 4.320 -0.000 0.000 0.201 136 K C 2.570 179.151 176.600 -0.031 0.000 1.052 136 K CA 0.853 57.032 56.287 -0.179 0.000 0.969 136 K CB -0.065 32.072 32.500 -0.604 0.000 0.761 136 K HN 0.397 nan 8.250 nan 0.000 0.459 137 A N 1.765 124.613 122.820 0.047 0.000 2.147 137 A HA 0.111 4.431 4.320 -0.000 0.000 0.211 137 A C 1.164 178.792 177.584 0.073 0.000 1.160 137 A CA -0.189 51.908 52.037 0.100 0.000 0.781 137 A CB -0.360 18.725 19.000 0.141 0.000 0.842 137 A HN 0.312 nan 8.150 nan 0.000 0.475 138 M N -1.676 117.959 119.600 0.058 0.000 2.248 138 M HA 0.524 5.004 4.480 -0.000 0.000 0.337 138 M C 0.998 177.331 176.300 0.055 0.000 1.121 138 M CA 0.372 55.705 55.300 0.054 0.000 1.155 138 M CB 0.564 33.194 32.600 0.050 0.000 1.514 138 M HN 0.055 nan 8.290 nan 0.000 0.452 139 A N 2.142 124.995 122.820 0.055 0.000 1.986 139 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 139 A C 2.071 179.695 177.584 0.067 0.000 1.171 139 A CA 2.313 54.385 52.037 0.060 0.000 0.640 139 A CB -1.120 17.914 19.000 0.056 0.000 0.811 139 A HN 1.031 nan 8.150 nan 0.000 0.451 140 S N -0.933 114.806 115.700 0.066 0.000 2.634 140 S HA 0.320 4.790 4.470 -0.000 0.000 0.221 140 S C 1.630 176.268 174.600 0.064 0.000 0.952 140 S CA 0.619 58.864 58.200 0.075 0.000 0.930 140 S CB -0.337 62.912 63.200 0.081 0.000 0.780 140 S HN 0.634 nan 8.310 nan 0.000 0.498 141 G N 2.326 111.158 108.800 0.054 0.000 2.513 141 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 141 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 141 G C 1.316 176.242 174.900 0.043 0.000 1.160 141 G CA 1.311 46.436 45.100 0.041 0.000 0.767 141 G HN 0.481 nan 8.290 nan 0.000 0.571 142 V N 1.830 121.776 119.914 0.054 0.000 2.287 142 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 142 V C 3.289 179.427 176.094 0.074 0.000 1.053 142 V CA 2.617 64.956 62.300 0.065 0.000 1.027 142 V CB -0.739 31.126 31.823 0.071 0.000 0.646 142 V HN 0.649 nan 8.190 nan 0.000 0.447 143 S N 0.796 116.537 115.700 0.069 0.000 2.371 143 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 143 S C 2.109 176.746 174.600 0.062 0.000 1.029 143 S CA 1.133 59.371 58.200 0.062 0.000 0.978 143 S CB -0.495 62.739 63.200 0.055 0.000 0.833 143 S HN 0.565 nan 8.310 nan 0.000 0.466 144 A N 0.871 123.723 122.820 0.053 0.000 1.902 144 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 144 A C 2.368 179.958 177.584 0.011 0.000 1.181 144 A CA 1.449 53.504 52.037 0.030 0.000 0.623 144 A CB -1.442 17.571 19.000 0.022 0.000 0.818 144 A HN 0.694 nan 8.150 nan 0.000 0.443 145 C N -1.187 118.128 119.300 0.024 0.000 2.472 145 C HA 0.149 4.608 4.460 -0.000 0.000 0.278 145 C C 2.247 177.279 174.990 0.070 0.000 1.447 145 C CA 0.662 59.685 59.018 0.009 0.000 1.773 145 C CB -1.231 26.514 27.740 0.008 0.000 1.793 145 C HN 0.527 nan 8.230 nan 0.000 0.544 146 L N 0.320 121.630 121.223 0.145 0.000 2.445 146 L HA 0.273 4.613 4.340 -0.000 0.000 0.207 146 L C 2.629 179.664 176.870 0.275 0.000 1.053 146 L CA 1.505 56.523 54.840 0.297 0.000 0.841 146 L CB -1.214 41.038 42.059 0.322 0.000 1.074 146 L HN 0.147 nan 8.230 nan 0.000 0.479 147 A N -0.685 122.230 122.820 0.158 0.000 1.908 147 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 147 A C 2.304 179.955 177.584 0.112 0.000 1.181 147 A CA 2.575 54.691 52.037 0.132 0.000 0.627 147 A CB -1.022 18.026 19.000 0.081 0.000 0.818 147 A HN 0.418 nan 8.150 nan 0.000 0.445 148 T N 0.250 114.832 114.554 0.047 0.000 2.668 148 T HA -0.055 4.295 4.350 -0.000 0.000 0.262 148 T C 0.013 174.705 174.700 -0.014 0.000 1.045 148 T CA 1.741 63.838 62.100 -0.004 0.000 1.152 148 T CB -1.272 67.542 68.868 -0.091 0.000 0.864 148 T HN 0.386 nan 8.240 nan 0.000 0.419 149 P HA -0.039 nan 4.420 nan 0.000 0.216 149 P C 0.836 178.045 177.300 -0.152 0.000 1.153 149 P CA 1.092 64.109 63.100 -0.137 0.000 0.858 149 P CB -0.206 31.388 31.700 -0.176 0.000 0.789 150 F N -0.762 119.230 119.950 0.069 0.000 2.804 150 F HA 0.103 4.630 4.527 -0.000 0.000 0.303 150 F C 0.732 176.548 175.800 0.026 0.000 1.154 150 F CA -0.004 58.030 58.000 0.056 0.000 1.401 150 F CB -0.330 38.653 39.000 -0.027 0.000 1.106 150 F HN -0.247 nan 8.300 nan 0.000 0.568 151 K N 0.540 121.016 120.400 0.127 0.000 3.077 151 K HA -0.202 4.118 4.320 -0.000 0.000 0.264 151 K C -0.371 176.256 176.600 0.045 0.000 1.008 151 K CA 0.344 56.656 56.287 0.043 0.000 0.740 151 K CB -2.228 30.223 32.500 -0.082 0.000 1.273 151 K HN 0.205 nan 8.250 nan 0.000 0.477 152 I N 1.067 121.731 120.570 0.155 0.000 2.529 152 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 152 I C 1.934 178.217 176.117 0.276 0.000 1.082 152 I CA 0.344 61.749 61.300 0.174 0.000 1.406 152 I CB 0.358 38.454 38.000 0.161 0.000 1.405 152 I HN 0.256 nan 8.210 nan 0.000 0.548 153 H N 3.076 122.182 119.070 0.060 0.000 3.046 153 H HA 0.186 4.742 4.556 -0.000 0.000 0.262 153 H C 1.292 176.641 175.328 0.036 0.000 1.044 153 H CA -0.017 56.054 56.048 0.038 0.000 1.209 153 H CB 1.428 31.207 29.762 0.028 0.000 1.507 153 H HN 0.768 nan 8.280 nan 0.000 0.507 154 G N 1.071 109.965 108.800 0.158 0.000 2.666 154 G HA2 0.227 4.187 3.960 -0.000 0.000 0.207 154 G HA3 0.227 4.187 3.960 -0.000 0.000 0.207 154 G C 0.117 175.049 174.900 0.054 0.000 1.481 154 G CA 0.012 45.164 45.100 0.087 0.000 1.071 154 G HN 0.119 nan 8.290 nan 0.000 0.572 155 V N -0.658 119.265 119.914 0.015 0.000 2.788 155 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 155 V C -0.238 175.788 176.094 -0.113 0.000 1.069 155 V CA -0.271 62.012 62.300 -0.029 0.000 1.173 155 V CB 0.951 32.716 31.823 -0.097 0.000 0.925 155 V HN 0.724 nan 8.190 nan 0.000 0.492 156 N N 3.838 122.482 118.700 -0.093 0.000 2.571 156 N HA 0.561 5.301 4.740 -0.000 0.000 0.286 156 N C -1.168 174.362 175.510 0.034 0.000 1.138 156 N CA -0.584 52.418 53.050 -0.080 0.000 0.859 156 N CB 1.264 39.767 38.487 0.027 0.000 1.414 156 N HN 1.006 nan 8.380 nan 0.000 0.529 157 Y N -1.057 119.270 120.300 0.044 0.000 2.774 157 Y HA 0.636 5.186 4.550 -0.000 0.000 0.346 157 Y C -1.320 174.605 175.900 0.042 0.000 1.222 157 Y CA -1.179 56.944 58.100 0.038 0.000 1.088 157 Y CB 0.349 38.827 38.460 0.031 0.000 1.354 157 Y HN 0.130 nan 8.280 nan 0.000 0.455 158 S N 1.325 117.213 115.700 0.312 0.000 2.578 158 S HA 0.760 5.230 4.470 -0.000 0.000 0.301 158 S C -0.941 173.803 174.600 0.240 0.000 1.091 158 S CA -0.775 57.552 58.200 0.212 0.000 1.032 158 S CB 1.331 64.612 63.200 0.135 0.000 1.064 158 S HN 0.528 nan 8.310 nan 0.000 0.508 159 I N 1.641 122.326 120.570 0.192 0.000 2.474 159 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 159 I C -0.293 175.906 176.117 0.138 0.000 1.005 159 I CA -0.353 61.045 61.300 0.164 0.000 1.113 159 I CB 2.076 40.187 38.000 0.185 0.000 1.289 159 I HN 0.485 nan 8.210 nan 0.000 0.436 160 S N 3.186 118.957 115.700 0.118 0.000 2.532 160 S HA 0.627 5.096 4.470 -0.000 0.000 0.299 160 S C -0.335 174.347 174.600 0.136 0.000 1.105 160 S CA -0.388 57.887 58.200 0.124 0.000 1.018 160 S CB 1.072 64.333 63.200 0.102 0.000 1.021 160 S HN 0.678 nan 8.310 nan 0.000 0.483 161 S N 2.802 118.610 115.700 0.179 0.000 2.646 161 S HA 0.610 5.080 4.470 -0.000 0.000 0.217 161 S C 0.563 175.296 174.600 0.222 0.000 0.836 161 S CA -0.015 58.311 58.200 0.209 0.000 1.094 161 S CB -0.268 63.125 63.200 0.322 0.000 1.557 161 S HN 1.914 nan 8.310 nan 0.000 0.449 162 A N 0.853 123.800 122.820 0.212 0.000 5.391 162 A HA -0.346 3.974 4.320 -0.000 0.000 0.315 162 A C 1.747 179.468 177.584 0.228 0.000 1.874 162 A CA 1.258 53.449 52.037 0.257 0.000 0.714 162 A CB -2.288 16.934 19.000 0.370 0.000 1.335 162 A HN 1.497 nan 8.150 nan 0.000 0.382 163 C N 0.064 119.527 119.300 0.271 0.000 2.409 163 C HA 0.255 4.715 4.460 -0.000 0.000 0.288 163 C C 2.810 177.886 174.990 0.143 0.000 1.395 163 C CA 1.473 60.654 59.018 0.272 0.000 1.792 163 C CB -1.983 25.975 27.740 0.363 0.000 1.847 163 C HN 1.486 nan 8.230 nan 0.000 0.534 164 A N -0.025 122.857 122.820 0.102 0.000 2.308 164 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 164 A C 1.891 179.504 177.584 0.048 0.000 1.216 164 A CA 0.930 52.965 52.037 -0.004 0.000 0.864 164 A CB -0.620 18.339 19.000 -0.069 0.000 0.902 164 A HN 0.458 nan 8.150 nan 0.000 0.499 165 T N 1.620 116.258 114.554 0.140 0.000 2.493 165 T HA -0.276 4.074 4.350 -0.000 0.000 0.256 165 T C 2.204 176.970 174.700 0.109 0.000 1.195 165 T CA 2.747 64.941 62.100 0.157 0.000 1.183 165 T CB -0.618 68.329 68.868 0.132 0.000 0.863 165 T HN 0.775 nan 8.240 nan 0.000 0.418 166 S N 1.640 117.373 115.700 0.055 0.000 2.474 166 S HA 0.135 4.605 4.470 -0.000 0.000 0.235 166 S C 2.252 176.837 174.600 -0.026 0.000 0.997 166 S CA 0.782 58.992 58.200 0.016 0.000 0.949 166 S CB -0.474 62.723 63.200 -0.006 0.000 0.766 166 S HN 0.592 nan 8.310 nan 0.000 0.517 167 A N 1.897 124.686 122.820 -0.053 0.000 1.874 167 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 167 A C 1.911 179.444 177.584 -0.085 0.000 1.189 167 A CA 1.216 53.187 52.037 -0.110 0.000 0.615 167 A CB -1.005 17.891 19.000 -0.173 0.000 0.830 167 A HN 0.629 nan 8.150 nan 0.000 0.443 168 H N -1.418 117.687 119.070 0.059 0.000 2.421 168 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 168 H C 2.204 177.526 175.328 -0.010 0.000 1.087 168 H CA 1.333 57.439 56.048 0.097 0.000 1.330 168 H CB -0.189 29.662 29.762 0.149 0.000 1.388 168 H HN 0.535 nan 8.280 nan 0.000 0.526 169 C N 0.261 119.626 119.300 0.108 0.000 2.413 169 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 169 C C 2.687 177.638 174.990 -0.065 0.000 1.248 169 C CA 0.870 59.912 59.018 0.040 0.000 1.742 169 C CB -0.829 26.930 27.740 0.032 0.000 2.017 169 C HN 0.530 nan 8.230 nan 0.000 0.481 170 I N 0.924 121.421 120.570 -0.122 0.000 2.315 170 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 170 I C 2.691 178.605 176.117 -0.339 0.000 1.117 170 I CA 1.703 62.888 61.300 -0.192 0.000 1.404 170 I CB -0.846 37.047 38.000 -0.179 0.000 1.071 170 I HN 0.447 nan 8.210 nan 0.000 0.419 171 G N 0.489 108.929 108.800 -0.600 0.000 2.408 171 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 171 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 171 G C 1.498 175.999 174.900 -0.664 0.000 1.150 171 G CA 0.457 44.719 45.100 -1.397 0.000 0.776 171 G HN 0.294 nan 8.290 nan 0.000 0.542 172 N N 1.033 119.582 118.700 -0.253 0.000 2.244 172 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 172 N C 2.514 178.001 175.510 -0.037 0.000 1.016 172 N CA 1.029 54.074 53.050 -0.008 0.000 0.866 172 N CB -0.078 38.480 38.487 0.118 0.000 0.980 172 N HN 0.254 nan 8.380 nan 0.000 0.430 173 A N 0.537 123.295 122.820 -0.104 0.000 1.930 173 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 173 A C 2.466 179.988 177.584 -0.102 0.000 1.175 173 A CA 1.089 53.062 52.037 -0.106 0.000 0.627 173 A CB -0.660 18.259 19.000 -0.135 0.000 0.815 173 A HN 0.135 nan 8.150 nan 0.000 0.443 174 V N 0.307 120.142 119.914 -0.132 0.000 2.343 174 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 174 V C 2.386 178.462 176.094 -0.031 0.000 1.051 174 V CA 2.307 64.552 62.300 -0.092 0.000 1.036 174 V CB -0.933 30.822 31.823 -0.113 0.000 0.654 174 V HN 0.651 nan 8.190 nan 0.000 0.451 175 E N -0.437 119.762 120.200 -0.002 0.000 2.085 175 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 175 E C 2.377 178.995 176.600 0.029 0.000 0.994 175 E CA 1.185 57.614 56.400 0.049 0.000 0.801 175 E CB -0.207 29.551 29.700 0.097 0.000 0.743 175 E HN 0.533 nan 8.360 nan 0.000 0.453 176 Q N 0.428 120.237 119.800 0.015 0.000 2.096 176 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 176 Q C 2.276 178.271 176.000 -0.009 0.000 0.982 176 Q CA 1.168 56.977 55.803 0.010 0.000 0.850 176 Q CB -0.233 28.501 28.738 -0.007 0.000 0.901 176 Q HN 0.428 nan 8.270 nan 0.000 0.422 177 I N 0.625 121.178 120.570 -0.028 0.000 2.286 177 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 177 I C 2.399 178.509 176.117 -0.012 0.000 1.104 177 I CA 0.968 62.247 61.300 -0.035 0.000 1.397 177 I CB -0.223 37.743 38.000 -0.056 0.000 1.072 177 I HN 0.257 nan 8.210 nan 0.000 0.417 178 Q N 0.149 119.949 119.800 -0.000 0.000 2.135 178 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 178 Q C 1.999 178.008 176.000 0.015 0.000 0.981 178 Q CA 1.139 56.949 55.803 0.012 0.000 0.856 178 Q CB -0.057 28.697 28.738 0.027 0.000 0.902 178 Q HN 0.388 nan 8.270 nan 0.000 0.425 179 L N -0.625 120.609 121.223 0.017 0.000 2.552 179 L HA 0.036 4.376 4.340 -0.000 0.000 0.227 179 L C 1.323 178.201 176.870 0.013 0.000 1.146 179 L CA 1.574 56.425 54.840 0.019 0.000 0.858 179 L CB -1.177 40.897 42.059 0.025 0.000 0.969 179 L HN 0.483 nan 8.230 nan 0.000 0.451 180 G N -0.120 108.684 108.800 0.007 0.000 2.153 180 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 180 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 180 G C 1.303 176.206 174.900 0.005 0.000 0.994 180 G CA 0.719 45.821 45.100 0.005 0.000 0.698 180 G HN 0.376 nan 8.290 nan 0.000 0.521 181 K N -0.937 119.467 120.400 0.005 0.000 2.243 181 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 181 K C 1.009 177.607 176.600 -0.002 0.000 1.051 181 K CA 0.828 57.121 56.287 0.010 0.000 0.970 181 K CB 0.071 32.584 32.500 0.022 0.000 0.755 181 K HN 0.455 nan 8.250 nan 0.000 0.465 182 Q N -0.366 119.420 119.800 -0.024 0.000 2.421 182 Q HA 0.149 4.489 4.340 -0.000 0.000 0.280 182 Q C -0.551 175.390 176.000 -0.097 0.000 1.085 182 Q CA -0.368 55.403 55.803 -0.053 0.000 0.807 182 Q CB 1.994 30.697 28.738 -0.059 0.000 1.405 182 Q HN -0.039 nan 8.270 nan 0.000 0.419 183 D N 0.191 120.495 120.400 -0.161 0.000 2.338 183 D HA 0.285 4.925 4.640 -0.000 0.000 0.208 183 D C 0.270 176.357 176.300 -0.355 0.000 0.997 183 D CA 0.765 54.592 54.000 -0.288 0.000 0.880 183 D CB 1.413 41.909 40.800 -0.506 0.000 0.980 183 D HN 0.353 nan 8.370 nan 0.000 0.509 184 I N 0.689 121.076 120.570 -0.304 0.000 2.656 184 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 184 I C -1.266 174.676 176.117 -0.292 0.000 1.144 184 I CA -0.774 60.319 61.300 -0.345 0.000 1.038 184 I CB 3.390 41.148 38.000 -0.403 0.000 1.244 184 I HN -0.417 nan 8.210 nan 0.000 0.420 185 V N 5.831 125.534 119.914 -0.350 0.000 2.567 185 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 185 V C -0.759 175.146 176.094 -0.314 0.000 1.047 185 V CA -0.559 61.595 62.300 -0.244 0.000 0.880 185 V CB 1.643 33.370 31.823 -0.159 0.000 1.009 185 V HN 0.389 nan 8.190 nan 0.000 0.429 186 F N 3.545 123.397 119.950 -0.164 0.000 2.472 186 F HA 0.633 5.160 4.527 -0.000 0.000 0.364 186 F C 0.830 176.535 175.800 -0.158 0.000 1.090 186 F CA 0.111 57.998 58.000 -0.188 0.000 1.188 186 F CB 0.948 39.800 39.000 -0.248 0.000 1.105 186 F HN 0.568 nan 8.300 nan 0.000 0.536 187 A N 2.692 125.500 122.820 -0.021 0.000 2.355 187 A HA 0.933 5.253 4.320 -0.000 0.000 0.317 187 A C 0.084 177.645 177.584 -0.038 0.000 1.094 187 A CA 0.140 52.151 52.037 -0.045 0.000 0.764 187 A CB 1.313 20.259 19.000 -0.091 0.000 1.230 187 A HN 0.979 nan 8.150 nan 0.000 0.448 188 G N -0.192 108.594 108.800 -0.023 0.000 2.498 188 G HA2 0.738 4.698 3.960 -0.000 0.000 0.181 188 G HA3 0.738 4.698 3.960 -0.000 0.000 0.181 188 G C -0.180 174.726 174.900 0.009 0.000 1.169 188 G CA 0.401 45.489 45.100 -0.020 0.000 0.992 188 G HN 2.245 nan 8.290 nan 0.000 0.490 189 G N -2.209 106.604 108.800 0.022 0.000 2.342 189 G HA2 0.792 4.752 3.960 -0.000 0.000 0.297 189 G HA3 0.792 4.752 3.960 -0.000 0.000 0.297 189 G C -0.589 174.354 174.900 0.071 0.000 1.313 189 G CA 0.633 45.763 45.100 0.050 0.000 0.830 189 G HN 2.076 nan 8.290 nan 0.000 0.506 190 G N -1.273 107.583 108.800 0.093 0.000 2.677 190 G HA2 0.689 4.649 3.960 -0.000 0.000 0.291 190 G HA3 0.689 4.649 3.960 -0.000 0.000 0.291 190 G C -1.963 173.019 174.900 0.136 0.000 1.435 190 G CA -0.255 44.928 45.100 0.139 0.000 0.826 190 G HN 0.737 nan 8.290 nan 0.000 0.491 191 E N -0.322 119.996 120.200 0.196 0.000 2.321 191 E HA 0.369 4.719 4.350 -0.000 0.000 0.281 191 E C -0.304 176.430 176.600 0.224 0.000 0.910 191 E CA -0.678 55.816 56.400 0.157 0.000 0.770 191 E CB 1.565 31.331 29.700 0.109 0.000 1.225 191 E HN 0.713 nan 8.360 nan 0.000 0.417 192 E N 3.045 123.327 120.200 0.136 0.000 2.345 192 E HA 0.435 4.785 4.350 -0.000 0.000 0.259 192 E C -0.777 175.892 176.600 0.116 0.000 1.117 192 E CA -0.858 55.617 56.400 0.125 0.000 0.913 192 E CB 1.176 30.898 29.700 0.037 0.000 1.057 192 E HN 0.243 nan 8.360 nan 0.000 0.432 193 L N 2.388 123.659 121.223 0.079 0.000 2.343 193 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 193 L C -1.297 175.623 176.870 0.083 0.000 0.996 193 L CA -0.407 54.443 54.840 0.017 0.000 0.831 193 L CB 0.735 42.651 42.059 -0.239 0.000 1.232 193 L HN 0.928 nan 8.230 nan 0.000 0.413 194 C N 2.070 121.472 119.300 0.169 0.000 3.239 194 C HA 0.439 4.899 4.460 -0.000 0.000 0.329 194 C C 1.067 176.155 174.990 0.163 0.000 1.252 194 C CA -1.027 58.082 59.018 0.152 0.000 1.323 194 C CB 0.703 28.393 27.740 -0.084 0.000 1.663 194 C HN 1.031 nan 8.230 nan 0.000 0.487 195 W N 0.859 122.260 121.300 0.170 0.000 2.425 195 W HA 0.028 4.688 4.660 -0.000 0.000 0.277 195 W C 1.040 177.611 176.519 0.088 0.000 1.231 195 W CA 1.732 59.141 57.345 0.106 0.000 1.248 195 W CB -1.005 28.479 29.460 0.039 0.000 1.117 195 W HN 0.880 nan 8.180 nan 0.000 0.568 196 E N 0.935 120.523 120.200 -1.020 0.000 2.097 196 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 196 E C 2.338 178.769 176.600 -0.281 0.000 1.000 196 E CA 2.844 58.663 56.400 -0.968 0.000 0.804 196 E CB -0.651 28.506 29.700 -0.906 0.000 0.740 196 E HN 0.368 nan 8.360 nan 0.000 0.454 197 M N -0.738 118.790 119.600 -0.121 0.000 2.447 197 M HA 0.134 4.614 4.480 -0.000 0.000 0.266 197 M C 2.044 178.463 176.300 0.199 0.000 1.120 197 M CA 1.056 56.379 55.300 0.039 0.000 1.166 197 M CB 0.183 32.842 32.600 0.099 0.000 1.349 197 M HN 0.151 nan 8.290 nan 0.000 0.463 198 A N 0.560 123.523 122.820 0.238 0.000 1.883 198 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 198 A C 2.339 180.087 177.584 0.272 0.000 1.186 198 A CA 1.835 54.062 52.037 0.317 0.000 0.624 198 A CB -1.763 17.409 19.000 0.286 0.000 0.822 198 A HN 0.868 nan 8.150 nan 0.000 0.444 199 C N -0.262 119.182 119.300 0.240 0.000 2.410 199 C HA -0.083 4.377 4.460 -0.000 0.000 0.281 199 C C 2.167 177.226 174.990 0.115 0.000 1.318 199 C CA 1.067 60.204 59.018 0.198 0.000 1.776 199 C CB -1.612 26.293 27.740 0.275 0.000 1.942 199 C HN 0.662 nan 8.230 nan 0.000 0.508 200 E N 0.345 120.577 120.200 0.053 0.000 2.106 200 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 200 E C 1.772 178.284 176.600 -0.146 0.000 0.984 200 E CA 1.326 57.670 56.400 -0.093 0.000 0.806 200 E CB -0.354 29.209 29.700 -0.228 0.000 0.750 200 E HN 0.742 nan 8.360 nan 0.000 0.458 201 F N 1.449 121.403 119.950 0.006 0.000 2.163 201 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 201 F C 2.235 178.018 175.800 -0.028 0.000 1.094 201 F CA 1.142 59.135 58.000 -0.011 0.000 1.290 201 F CB -0.175 38.840 39.000 0.025 0.000 1.017 201 F HN -0.039 nan 8.300 nan 0.000 0.483 202 D N 0.181 120.678 120.400 0.160 0.000 2.144 202 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 202 D C 2.198 178.536 176.300 0.062 0.000 0.984 202 D CA 1.206 55.254 54.000 0.080 0.000 0.834 202 D CB -0.220 40.627 40.800 0.079 0.000 0.955 202 D HN 0.166 nan 8.370 nan 0.000 0.465 203 A N 0.047 122.899 122.820 0.053 0.000 2.121 203 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 203 A C 2.189 179.789 177.584 0.026 0.000 1.154 203 A CA 1.067 53.123 52.037 0.032 0.000 0.679 203 A CB -0.592 18.419 19.000 0.018 0.000 0.795 203 A HN 0.381 nan 8.150 nan 0.000 0.458 204 M N -1.788 117.833 119.600 0.034 0.000 2.509 204 M HA 0.242 4.722 4.480 -0.000 0.000 0.250 204 M C 1.195 177.546 176.300 0.085 0.000 1.132 204 M CA 1.083 56.411 55.300 0.047 0.000 1.080 204 M CB 0.416 33.035 32.600 0.032 0.000 1.408 204 M HN 0.599 nan 8.290 nan 0.000 0.484 205 G N 0.200 109.048 108.800 0.080 0.000 2.143 205 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 205 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 205 G C 0.680 175.641 174.900 0.102 0.000 0.981 205 G CA 0.456 45.602 45.100 0.077 0.000 0.665 205 G HN 0.637 nan 8.290 nan 0.000 0.528 206 A N -0.730 122.173 122.820 0.137 0.000 2.123 206 A HA 0.627 4.947 4.320 -0.000 0.000 0.214 206 A C 1.296 178.834 177.584 -0.076 0.000 1.152 206 A CA 0.781 52.937 52.037 0.197 0.000 0.728 206 A CB 0.059 19.343 19.000 0.472 0.000 0.814 206 A HN 0.661 nan 8.150 nan 0.000 0.464 207 L N -0.043 121.065 121.223 -0.192 0.000 2.379 207 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 207 L C 0.752 177.551 176.870 -0.119 0.000 1.084 207 L CA -0.548 54.089 54.840 -0.337 0.000 0.802 207 L CB 1.479 43.367 42.059 -0.286 0.000 1.175 207 L HN 0.165 nan 8.230 nan 0.000 0.448 208 S N 0.139 115.786 115.700 -0.088 0.000 2.549 208 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 208 S C 0.699 175.312 174.600 0.021 0.000 1.321 208 S CA 0.110 58.330 58.200 0.033 0.000 1.054 208 S CB 0.453 63.703 63.200 0.084 0.000 0.899 208 S HN 0.816 nan 8.310 nan 0.000 0.497 209 T N 1.321 115.893 114.554 0.029 0.000 3.087 209 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 209 T C 0.715 175.367 174.700 -0.080 0.000 0.956 209 T CA -0.471 61.600 62.100 -0.049 0.000 0.894 209 T CB -0.071 68.757 68.868 -0.066 0.000 1.160 209 T HN 0.611 nan 8.240 nan 0.000 0.532 210 K N 0.225 120.590 120.400 -0.058 0.000 2.374 210 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 210 K C -0.358 175.946 176.600 -0.495 0.000 1.023 210 K CA 0.208 56.322 56.287 -0.288 0.000 1.103 210 K CB 0.261 32.514 32.500 -0.411 0.000 0.848 210 K HN 0.429 nan 8.250 nan 0.000 0.528 211 Y N 0.016 120.304 120.300 -0.020 0.000 2.716 211 Y HA 0.210 4.760 4.550 -0.000 0.000 0.260 211 Y C 0.887 176.793 175.900 0.010 0.000 1.141 211 Y CA -0.704 57.394 58.100 -0.003 0.000 1.168 211 Y CB 0.048 38.515 38.460 0.012 0.000 1.189 211 Y HN -0.004 nan 8.280 nan 0.000 0.549 212 N N 1.012 119.758 118.700 0.077 0.000 2.205 212 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 212 N C 1.311 176.891 175.510 0.117 0.000 1.015 212 N CA 1.808 54.926 53.050 0.114 0.000 0.862 212 N CB -0.169 38.337 38.487 0.031 0.000 0.986 212 N HN 0.606 nan 8.380 nan 0.000 0.429 213 D N 0.072 120.497 120.400 0.042 0.000 2.264 213 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 213 D C 0.378 176.699 176.300 0.035 0.000 0.966 213 D CA 0.907 54.908 54.000 0.001 0.000 0.864 213 D CB -0.365 40.420 40.800 -0.024 0.000 0.933 213 D HN 0.253 nan 8.370 nan 0.000 0.499 214 T N -2.003 112.609 114.554 0.097 0.000 3.418 214 T HA 0.262 4.612 4.350 -0.000 0.000 0.315 214 T C -1.984 172.799 174.700 0.138 0.000 1.447 214 T CA -1.385 60.780 62.100 0.108 0.000 1.641 214 T CB 1.876 70.816 68.868 0.120 0.000 0.904 214 T HN -0.215 nan 8.240 nan 0.000 0.640 215 P HA -0.177 nan 4.420 nan 0.000 0.217 215 P C 1.021 178.382 177.300 0.101 0.000 1.148 215 P CA 1.259 64.448 63.100 0.148 0.000 0.834 215 P CB 0.318 32.132 31.700 0.191 0.000 0.783 216 E N -0.212 120.033 120.200 0.076 0.000 2.482 216 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 216 E C 1.487 178.088 176.600 0.001 0.000 1.047 216 E CA 0.560 56.985 56.400 0.042 0.000 0.869 216 E CB -0.080 29.642 29.700 0.037 0.000 0.836 216 E HN 0.435 nan 8.360 nan 0.000 0.520 217 K N -0.296 120.096 120.400 -0.014 0.000 2.374 217 K HA 0.228 4.548 4.320 -0.000 0.000 0.202 217 K C 1.650 178.060 176.600 -0.317 0.000 1.040 217 K CA 0.153 56.370 56.287 -0.116 0.000 1.085 217 K CB 0.835 33.296 32.500 -0.064 0.000 0.873 217 K HN -0.039 nan 8.250 nan 0.000 0.539 218 A N 1.358 124.073 122.820 -0.174 0.000 1.858 218 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 218 A C 1.420 178.877 177.584 -0.212 0.000 1.190 218 A CA 1.269 53.186 52.037 -0.199 0.000 0.617 218 A CB -0.219 18.808 19.000 0.045 0.000 0.827 218 A HN 0.171 nan 8.150 nan 0.000 0.443 219 S N 0.583 116.224 115.700 -0.100 0.000 2.422 219 S HA 0.397 4.867 4.470 -0.000 0.000 0.283 219 S C 0.239 174.770 174.600 -0.114 0.000 1.163 219 S CA -0.547 57.612 58.200 -0.068 0.000 1.054 219 S CB -0.251 62.942 63.200 -0.011 0.000 0.967 219 S HN 0.480 nan 8.310 nan 0.000 0.499 220 R N 2.696 123.118 120.500 -0.129 0.000 2.655 220 R HA 0.236 4.576 4.340 -0.000 0.000 0.261 220 R C -0.670 175.569 176.300 -0.103 0.000 1.624 220 R CA -0.655 55.375 56.100 -0.116 0.000 1.655 220 R CB -0.654 29.555 30.300 -0.152 0.000 1.356 220 R HN 0.373 nan 8.270 nan 0.000 0.684 221 T N 2.298 116.749 114.554 -0.172 0.000 2.891 221 T HA -0.087 4.263 4.350 -0.000 0.000 0.296 221 T C -0.041 174.486 174.700 -0.287 0.000 1.025 221 T CA 0.920 62.799 62.100 -0.369 0.000 1.149 221 T CB -0.101 68.408 68.868 -0.598 0.000 1.007 221 T HN 0.576 nan 8.240 nan 0.000 0.528 222 Y N -1.198 119.106 120.300 0.007 0.000 4.894 222 Y HA -0.214 4.336 4.550 -0.000 0.000 0.270 222 Y C 0.737 176.646 175.900 0.015 0.000 0.930 222 Y CA 0.463 58.571 58.100 0.012 0.000 1.814 222 Y CB -2.289 36.176 38.460 0.009 0.000 1.235 222 Y HN 0.773 nan 8.280 nan 0.000 0.480 223 D N 0.441 120.913 120.400 0.120 0.000 2.382 223 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 223 D C 1.277 177.626 176.300 0.081 0.000 1.120 223 D CA 0.785 54.848 54.000 0.105 0.000 0.890 223 D CB 1.285 42.134 40.800 0.082 0.000 1.201 223 D HN 0.259 nan 8.370 nan 0.000 0.433 224 A N 3.036 125.884 122.820 0.047 0.000 2.070 224 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 224 A C 1.092 178.529 177.584 -0.244 0.000 1.159 224 A CA 1.316 53.284 52.037 -0.115 0.000 0.656 224 A CB -0.565 18.306 19.000 -0.215 0.000 0.800 224 A HN 0.764 nan 8.150 nan 0.000 0.453 225 H N -0.264 118.861 119.070 0.092 0.000 2.507 225 H HA 0.190 4.746 4.556 -0.000 0.000 0.294 225 H C 0.545 175.971 175.328 0.163 0.000 1.064 225 H CA -0.266 55.865 56.048 0.138 0.000 1.138 225 H CB -0.018 29.858 29.762 0.190 0.000 1.515 225 H HN 0.598 nan 8.280 nan 0.000 0.547 226 R N 1.383 121.974 120.500 0.152 0.000 2.694 226 R HA 0.055 4.395 4.340 -0.000 0.000 0.268 226 R C -0.455 175.937 176.300 0.154 0.000 1.061 226 R CA 0.258 56.424 56.100 0.110 0.000 1.133 226 R CB 0.482 30.811 30.300 0.047 0.000 1.020 226 R HN 0.239 nan 8.270 nan 0.000 0.475 227 D N 0.249 120.747 120.400 0.164 0.000 2.914 227 D HA 0.220 4.860 4.640 -0.000 0.000 0.349 227 D C -0.071 176.300 176.300 0.118 0.000 1.540 227 D CA 0.031 54.124 54.000 0.156 0.000 0.778 227 D CB 0.320 41.240 40.800 0.201 0.000 1.213 227 D HN 0.934 nan 8.370 nan 0.000 0.451 228 G N 0.449 109.316 108.800 0.113 0.000 2.484 228 G HA2 0.215 4.175 3.960 -0.000 0.000 0.685 228 G HA3 0.215 4.175 3.960 -0.000 0.000 0.685 228 G C -0.539 174.427 174.900 0.110 0.000 1.294 228 G CA -0.681 44.481 45.100 0.104 0.000 0.879 228 G HN 0.358 nan 8.290 nan 0.000 0.646 229 F N -0.441 119.560 119.950 0.085 0.000 2.368 229 F HA 0.818 5.345 4.527 -0.000 0.000 0.315 229 F C 0.265 176.105 175.800 0.067 0.000 1.145 229 F CA -1.392 56.643 58.000 0.059 0.000 1.095 229 F CB 1.215 40.269 39.000 0.090 0.000 1.286 229 F HN 0.416 nan 8.300 nan 0.000 0.530 230 V N 3.920 124.000 119.914 0.277 0.000 2.334 230 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 230 V C 0.220 176.515 176.094 0.336 0.000 1.016 230 V CA -0.858 61.538 62.300 0.160 0.000 0.832 230 V CB 1.005 32.916 31.823 0.147 0.000 0.999 230 V HN 0.839 nan 8.190 nan 0.000 0.439 231 I N 4.643 125.343 120.570 0.217 0.000 2.752 231 I HA 0.446 4.615 4.170 -0.000 0.000 0.287 231 I C 0.552 176.808 176.117 0.232 0.000 1.188 231 I CA 0.664 62.142 61.300 0.297 0.000 1.427 231 I CB 0.792 38.900 38.000 0.180 0.000 1.365 231 I HN 0.811 nan 8.210 nan 0.000 0.585 232 A N 4.780 127.688 122.820 0.148 0.000 2.583 232 A HA 0.901 5.221 4.320 -0.000 0.000 0.289 232 A C -0.642 176.941 177.584 -0.001 0.000 1.151 232 A CA -0.073 51.995 52.037 0.052 0.000 0.695 232 A CB 1.351 20.389 19.000 0.062 0.000 1.290 232 A HN 0.839 nan 8.150 nan 0.000 0.419 233 G N -1.958 106.795 108.800 -0.078 0.000 2.733 233 G HA2 0.925 4.885 3.960 -0.000 0.000 0.288 233 G HA3 0.925 4.885 3.960 -0.000 0.000 0.288 233 G C -0.118 174.683 174.900 -0.166 0.000 1.373 233 G CA -0.156 44.916 45.100 -0.046 0.000 0.895 233 G HN 2.297 nan 8.290 nan 0.000 0.479 234 G N -1.985 106.728 108.800 -0.145 0.000 2.339 234 G HA2 0.649 4.609 3.960 -0.000 0.000 0.275 234 G HA3 0.649 4.609 3.960 -0.000 0.000 0.275 234 G C -0.322 174.583 174.900 0.008 0.000 1.323 234 G CA 0.306 45.174 45.100 -0.387 0.000 0.927 234 G HN 2.048 nan 8.290 nan 0.000 0.486 235 G N -1.953 106.840 108.800 -0.012 0.000 2.649 235 G HA2 0.991 4.951 3.960 -0.000 0.000 0.290 235 G HA3 0.991 4.951 3.960 -0.000 0.000 0.290 235 G C -0.408 174.498 174.900 0.010 0.000 1.426 235 G CA 0.458 45.607 45.100 0.081 0.000 0.794 235 G HN 2.159 nan 8.290 nan 0.000 0.483 236 G N -1.342 107.461 108.800 0.004 0.000 2.667 236 G HA2 0.669 4.629 3.960 -0.000 0.000 0.294 236 G HA3 0.669 4.629 3.960 -0.000 0.000 0.294 236 G C -1.745 173.131 174.900 -0.040 0.000 1.467 236 G CA -0.534 44.540 45.100 -0.043 0.000 0.852 236 G HN 1.012 nan 8.290 nan 0.000 0.521 237 M N 0.763 120.328 119.600 -0.059 0.000 2.413 237 M HA 0.698 5.178 4.480 -0.000 0.000 0.287 237 M C -1.062 175.197 176.300 -0.067 0.000 1.186 237 M CA -0.734 54.535 55.300 -0.050 0.000 0.927 237 M CB 2.312 34.884 32.600 -0.048 0.000 1.715 237 M HN 1.296 nan 8.290 nan 0.000 0.478 238 V N 1.298 121.170 119.914 -0.070 0.000 2.962 238 V HA 0.892 5.012 4.120 -0.000 0.000 0.313 238 V C -1.287 174.730 176.094 -0.127 0.000 1.099 238 V CA -0.912 61.325 62.300 -0.104 0.000 0.971 238 V CB 1.914 33.654 31.823 -0.138 0.000 1.028 238 V HN 0.602 nan 8.190 nan 0.000 0.430 239 V N 3.526 123.342 119.914 -0.164 0.000 2.320 239 V HA 0.307 4.427 4.120 -0.000 0.000 0.265 239 V C 0.153 176.093 176.094 -0.257 0.000 1.048 239 V CA -0.346 61.766 62.300 -0.313 0.000 0.865 239 V CB 1.073 32.712 31.823 -0.305 0.000 1.043 239 V HN 0.725 nan 8.190 nan 0.000 0.474 240 V N 5.312 125.058 119.914 -0.280 0.000 2.389 240 V HA 0.346 4.466 4.120 -0.000 0.000 0.264 240 V C 0.239 176.195 176.094 -0.230 0.000 1.049 240 V CA -0.101 62.074 62.300 -0.208 0.000 0.932 240 V CB 1.030 32.743 31.823 -0.183 0.000 1.011 240 V HN 0.916 nan 8.190 nan 0.000 0.475 241 E N 3.002 123.098 120.200 -0.173 0.000 2.288 241 E HA 0.337 4.687 4.350 -0.000 0.000 0.268 241 E C -0.625 175.916 176.600 -0.098 0.000 0.885 241 E CA -0.782 55.520 56.400 -0.163 0.000 0.767 241 E CB 1.670 31.292 29.700 -0.129 0.000 1.220 241 E HN 0.670 nan 8.360 nan 0.000 0.427 242 E N 3.778 123.923 120.200 -0.091 0.000 2.344 242 E HA -0.033 4.317 4.350 -0.000 0.000 0.270 242 E C 0.901 177.509 176.600 0.013 0.000 1.021 242 E CA -0.132 56.248 56.400 -0.033 0.000 0.887 242 E CB 1.083 30.769 29.700 -0.024 0.000 0.997 242 E HN 0.606 nan 8.360 nan 0.000 0.429 243 L N 5.992 127.216 121.223 0.002 0.000 1.976 243 L HA -0.294 4.046 4.340 -0.000 0.000 0.223 243 L C 1.929 178.810 176.870 0.019 0.000 1.081 243 L CA 2.122 56.964 54.840 0.004 0.000 0.784 243 L CB -0.512 41.545 42.059 -0.003 0.000 0.896 243 L HN 0.608 nan 8.230 nan 0.000 0.438 244 E N -1.118 119.099 120.200 0.027 0.000 2.058 244 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 244 E C 2.240 178.859 176.600 0.032 0.000 0.997 244 E CA 1.618 58.031 56.400 0.022 0.000 0.801 244 E CB -0.806 28.907 29.700 0.022 0.000 0.746 244 E HN 0.701 nan 8.360 nan 0.000 0.450 245 H N 0.688 119.743 119.070 -0.026 0.000 2.352 245 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 245 H C 1.901 177.210 175.328 -0.031 0.000 1.097 245 H CA 1.801 57.833 56.048 -0.027 0.000 1.311 245 H CB 0.103 29.847 29.762 -0.031 0.000 1.377 245 H HN 0.140 nan 8.280 nan 0.000 0.504 246 A N 0.973 123.869 122.820 0.127 0.000 1.898 246 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 246 A C 2.916 180.496 177.584 -0.006 0.000 1.181 246 A CA 1.173 53.245 52.037 0.060 0.000 0.620 246 A CB -0.799 18.211 19.000 0.018 0.000 0.819 246 A HN 0.397 nan 8.150 nan 0.000 0.442 247 L N -0.703 120.510 121.223 -0.017 0.000 2.017 247 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 247 L C 3.114 179.956 176.870 -0.046 0.000 1.073 247 L CA 1.090 55.912 54.840 -0.030 0.000 0.745 247 L CB -0.645 41.399 42.059 -0.025 0.000 0.894 247 L HN 0.420 nan 8.230 nan 0.000 0.432 248 A N 1.015 123.793 122.820 -0.070 0.000 1.948 248 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 248 A C 2.220 179.744 177.584 -0.101 0.000 1.177 248 A CA 2.057 54.036 52.037 -0.097 0.000 0.636 248 A CB -0.638 18.274 19.000 -0.147 0.000 0.815 248 A HN 0.598 nan 8.150 nan 0.000 0.449 249 R N -0.913 119.521 120.500 -0.111 0.000 2.388 249 R HA 0.336 4.676 4.340 -0.000 0.000 0.247 249 R C 0.914 177.193 176.300 -0.035 0.000 0.931 249 R CA 0.589 56.643 56.100 -0.077 0.000 1.082 249 R CB -0.825 29.428 30.300 -0.077 0.000 1.135 249 R HN 0.736 nan 8.270 nan 0.000 0.525 250 G N 0.868 109.648 108.800 -0.033 0.000 2.356 250 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.296 250 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.296 250 G C 0.239 175.135 174.900 -0.007 0.000 1.022 250 G CA 0.333 45.422 45.100 -0.019 0.000 0.961 250 G HN 0.720 nan 8.290 nan 0.000 0.510 251 A N -0.476 122.340 122.820 -0.007 0.000 2.304 251 A HA 0.651 4.971 4.320 -0.000 0.000 0.271 251 A C 0.333 177.917 177.584 -0.001 0.000 1.091 251 A CA 0.004 52.045 52.037 0.007 0.000 0.812 251 A CB 0.444 19.449 19.000 0.008 0.000 1.056 251 A HN 1.287 nan 8.150 nan 0.000 0.489 252 H N 1.099 120.111 119.070 -0.097 0.000 2.864 252 H HA 0.453 5.009 4.556 -0.000 0.000 0.281 252 H C -0.646 174.558 175.328 -0.205 0.000 1.093 252 H CA -0.215 55.729 56.048 -0.173 0.000 1.453 252 H CB -0.214 29.404 29.762 -0.241 0.000 1.462 252 H HN 0.410 nan 8.280 nan 0.000 0.480 253 I N 7.039 127.259 120.570 -0.584 0.000 2.304 253 I HA -0.010 4.160 4.170 -0.000 0.000 0.291 253 I C 0.214 175.959 176.117 -0.620 0.000 1.018 253 I CA -0.356 60.676 61.300 -0.447 0.000 1.260 253 I CB 0.740 38.614 38.000 -0.211 0.000 1.390 253 I HN 0.743 nan 8.210 nan 0.000 0.475 254 Y N 5.273 125.325 120.300 -0.412 0.000 2.153 254 Y HA 0.141 4.691 4.550 -0.000 0.000 0.289 254 Y C 1.277 177.077 175.900 -0.167 0.000 1.127 254 Y CA 1.181 59.117 58.100 -0.272 0.000 1.131 254 Y CB 0.103 38.480 38.460 -0.139 0.000 0.995 254 Y HN 0.677 nan 8.280 nan 0.000 0.505 255 A N -0.953 121.891 122.820 0.040 0.000 2.540 255 A HA 0.422 4.742 4.320 -0.000 0.000 0.291 255 A C -1.492 176.085 177.584 -0.013 0.000 1.083 255 A CA -0.818 51.220 52.037 0.002 0.000 0.650 255 A CB 0.815 19.825 19.000 0.018 0.000 1.292 255 A HN 0.064 nan 8.150 nan 0.000 0.435 256 E N 0.436 120.627 120.200 -0.014 0.000 2.179 256 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 256 E C -1.189 175.406 176.600 -0.009 0.000 0.945 256 E CA -0.618 55.772 56.400 -0.016 0.000 0.792 256 E CB 0.965 30.658 29.700 -0.012 0.000 1.125 256 E HN 0.494 nan 8.360 nan 0.000 0.397 257 I N 5.816 126.377 120.570 -0.015 0.000 2.311 257 I HA 0.017 4.187 4.170 -0.000 0.000 0.297 257 I C 1.152 177.280 176.117 0.017 0.000 1.131 257 I CA -0.248 61.048 61.300 -0.006 0.000 1.289 257 I CB 0.606 38.588 38.000 -0.030 0.000 1.446 257 I HN 0.465 nan 8.210 nan 0.000 0.524 258 V N 2.520 122.451 119.914 0.029 0.000 3.649 258 V HA 0.469 4.589 4.120 -0.000 0.000 0.275 258 V C 0.736 176.869 176.094 0.064 0.000 1.281 258 V CA 0.173 62.497 62.300 0.041 0.000 1.143 258 V CB -0.313 31.529 31.823 0.033 0.000 0.892 258 V HN 0.703 nan 8.190 nan 0.000 0.441 259 G N -0.447 108.401 108.800 0.081 0.000 2.766 259 G HA2 0.523 4.483 3.960 -0.000 0.000 0.297 259 G HA3 0.523 4.483 3.960 -0.000 0.000 0.297 259 G C -2.269 172.738 174.900 0.179 0.000 1.431 259 G CA -0.535 44.632 45.100 0.111 0.000 1.042 259 G HN 0.317 nan 8.290 nan 0.000 0.542 260 Y N 1.588 121.902 120.300 0.024 0.000 2.307 260 Y HA 0.664 5.214 4.550 -0.000 0.000 0.323 260 Y C -0.090 175.830 175.900 0.034 0.000 1.100 260 Y CA -1.214 56.899 58.100 0.022 0.000 1.140 260 Y CB 1.577 40.051 38.460 0.024 0.000 1.159 260 Y HN 0.828 nan 8.280 nan 0.000 0.436 261 G N 3.032 111.743 108.800 -0.148 0.000 2.388 261 G HA2 0.741 4.701 3.960 -0.000 0.000 0.330 261 G HA3 0.741 4.701 3.960 -0.000 0.000 0.330 261 G C -1.571 173.125 174.900 -0.340 0.000 1.142 261 G CA -0.589 44.357 45.100 -0.256 0.000 0.908 261 G HN 1.126 nan 8.290 nan 0.000 0.473 262 A N 1.440 124.077 122.820 -0.305 0.000 2.476 262 A HA 0.825 5.145 4.320 -0.000 0.000 0.280 262 A C -0.029 177.536 177.584 -0.032 0.000 1.081 262 A CA -0.116 51.876 52.037 -0.075 0.000 0.753 262 A CB 1.189 20.123 19.000 -0.109 0.000 1.248 262 A HN 1.516 nan 8.150 nan 0.000 0.424 263 T N -1.375 113.201 114.554 0.037 0.000 2.838 263 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 263 T C -0.242 174.473 174.700 0.024 0.000 1.113 263 T CA -0.503 61.598 62.100 0.001 0.000 1.008 263 T CB 1.781 70.633 68.868 -0.027 0.000 1.259 263 T HN 1.267 nan 8.240 nan 0.000 0.520 264 S N -0.991 114.706 115.700 -0.006 0.000 2.542 264 S HA 0.467 4.937 4.470 -0.000 0.000 0.293 264 S C -0.109 174.476 174.600 -0.025 0.000 1.089 264 S CA -0.633 57.566 58.200 -0.002 0.000 0.961 264 S CB 1.565 64.763 63.200 -0.003 0.000 1.062 264 S HN 0.706 nan 8.310 nan 0.000 0.483 265 D N 2.451 122.835 120.400 -0.026 0.000 2.137 265 D HA 0.151 4.791 4.640 -0.000 0.000 0.202 265 D C 1.475 177.760 176.300 -0.025 0.000 0.970 265 D CA 1.434 55.409 54.000 -0.041 0.000 0.837 265 D CB -0.510 40.264 40.800 -0.044 0.000 0.981 265 D HN 1.020 nan 8.370 nan 0.000 0.475 266 G N 0.412 109.205 108.800 -0.011 0.000 2.249 266 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.273 266 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.273 266 G C 0.148 175.046 174.900 -0.004 0.000 1.036 266 G CA 0.617 45.714 45.100 -0.006 0.000 0.824 266 G HN 0.757 nan 8.290 nan 0.000 0.504 267 A N -0.666 122.154 122.820 0.000 0.000 2.565 267 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 267 A C -0.182 177.410 177.584 0.014 0.000 1.062 267 A CA 0.794 52.834 52.037 0.004 0.000 0.723 267 A CB 1.128 20.125 19.000 -0.005 0.000 1.282 267 A HN 1.813 nan 8.150 nan 0.000 0.400 268 D N -0.083 120.332 120.400 0.024 0.000 10.877 268 D HA -0.164 4.476 4.640 -0.000 0.000 0.348 268 D C 0.388 176.722 176.300 0.057 0.000 3.124 268 D CA 1.148 55.172 54.000 0.040 0.000 2.670 268 D CB -0.005 40.818 40.800 0.037 0.000 1.183 268 D HN 0.793 nan 8.370 nan 0.000 0.937 269 M N 2.975 122.622 119.600 0.079 0.000 2.556 269 M HA 0.120 4.600 4.480 -0.000 0.000 0.264 269 M C 1.529 177.933 176.300 0.172 0.000 1.163 269 M CA 1.279 56.642 55.300 0.106 0.000 1.186 269 M CB 0.159 32.814 32.600 0.092 0.000 1.321 269 M HN 0.350 nan 8.290 nan 0.000 0.485 270 V N -0.361 119.671 119.914 0.197 0.000 2.908 270 V HA 0.406 4.526 4.120 -0.000 0.000 0.240 270 V C 0.949 177.180 176.094 0.228 0.000 1.117 270 V CA 0.489 62.990 62.300 0.334 0.000 1.133 270 V CB -0.494 31.540 31.823 0.351 0.000 0.857 270 V HN 0.372 nan 8.190 nan 0.000 0.478 271 A N 2.959 125.867 122.820 0.147 0.000 2.388 271 A HA 0.509 4.829 4.320 -0.000 0.000 0.257 271 A C -2.302 175.302 177.584 0.033 0.000 1.095 271 A CA -1.019 51.072 52.037 0.089 0.000 0.791 271 A CB -0.294 18.754 19.000 0.080 0.000 1.029 271 A HN 0.286 nan 8.150 nan 0.000 0.489 272 P HA 0.111 nan 4.420 nan 0.000 0.281 272 P C 0.757 178.022 177.300 -0.059 0.000 1.252 272 P CA 0.012 63.077 63.100 -0.060 0.000 0.778 272 P CB 1.478 33.125 31.700 -0.089 0.000 0.895 273 S N 3.029 118.685 115.700 -0.074 0.000 2.368 273 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 273 S C 1.631 176.182 174.600 -0.083 0.000 1.030 273 S CA 1.552 59.714 58.200 -0.063 0.000 0.999 273 S CB -1.274 61.888 63.200 -0.063 0.000 0.844 273 S HN 0.702 nan 8.310 nan 0.000 0.459 274 G N 1.229 109.945 108.800 -0.141 0.000 2.493 274 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.206 274 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.206 274 G C 0.861 175.660 174.900 -0.167 0.000 1.109 274 G CA 0.558 45.568 45.100 -0.150 0.000 0.689 274 G HN 0.537 nan 8.290 nan 0.000 0.516 275 E N 1.309 121.435 120.200 -0.124 0.000 2.150 275 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 275 E C 2.526 179.043 176.600 -0.138 0.000 0.985 275 E CA 1.692 58.026 56.400 -0.110 0.000 0.814 275 E CB -0.686 28.968 29.700 -0.077 0.000 0.752 275 E HN 0.576 nan 8.360 nan 0.000 0.466 276 G N 0.902 109.604 108.800 -0.163 0.000 2.418 276 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 276 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 276 G C 1.667 176.419 174.900 -0.246 0.000 1.158 276 G CA 0.993 45.991 45.100 -0.169 0.000 0.771 276 G HN 0.411 nan 8.290 nan 0.000 0.545 277 A N 0.106 122.659 122.820 -0.446 0.000 1.902 277 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 277 A C 2.625 180.061 177.584 -0.248 0.000 1.181 277 A CA 1.894 53.522 52.037 -0.682 0.000 0.623 277 A CB -0.692 17.635 19.000 -1.122 0.000 0.818 277 A HN 0.262 nan 8.150 nan 0.000 0.443 278 V N -0.014 119.789 119.914 -0.186 0.000 2.255 278 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 278 V C 2.657 178.698 176.094 -0.088 0.000 1.051 278 V CA 2.396 64.630 62.300 -0.110 0.000 1.018 278 V CB -0.824 30.939 31.823 -0.100 0.000 0.641 278 V HN 0.541 nan 8.190 nan 0.000 0.445 279 R N -1.051 119.397 120.500 -0.088 0.000 2.091 279 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 279 R C 2.415 178.685 176.300 -0.050 0.000 1.136 279 R CA 1.792 57.851 56.100 -0.067 0.000 0.959 279 R CB -0.921 29.339 30.300 -0.067 0.000 0.856 279 R HN 0.601 nan 8.270 nan 0.000 0.437 280 C N 0.702 119.980 119.300 -0.037 0.000 2.436 280 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 280 C C 2.624 177.634 174.990 0.033 0.000 1.241 280 C CA 0.894 59.919 59.018 0.012 0.000 1.721 280 C CB -0.719 27.077 27.740 0.094 0.000 2.043 280 C HN 0.472 nan 8.230 nan 0.000 0.472 281 M N 0.201 119.836 119.600 0.058 0.000 2.108 281 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 281 M C 2.281 178.571 176.300 -0.016 0.000 1.066 281 M CA 1.893 57.223 55.300 0.051 0.000 1.107 281 M CB -0.442 32.194 32.600 0.061 0.000 1.356 281 M HN 0.404 nan 8.290 nan 0.000 0.406 282 K N -0.172 120.197 120.400 -0.053 0.000 2.148 282 K HA -0.130 4.189 4.320 -0.000 0.000 0.204 282 K C 1.967 178.569 176.600 0.004 0.000 1.050 282 K CA 1.229 57.483 56.287 -0.054 0.000 0.942 282 K CB -0.213 32.250 32.500 -0.062 0.000 0.724 282 K HN 0.385 nan 8.250 nan 0.000 0.446 283 M N 0.525 120.120 119.600 -0.008 0.000 2.159 283 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 283 M C 2.068 178.379 176.300 0.019 0.000 1.063 283 M CA 1.611 56.902 55.300 -0.015 0.000 1.110 283 M CB -0.053 32.506 32.600 -0.068 0.000 1.374 283 M HN 0.159 nan 8.290 nan 0.000 0.411 284 A N 0.085 122.918 122.820 0.022 0.000 2.014 284 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 284 A C 1.863 179.489 177.584 0.070 0.000 1.163 284 A CA 1.224 53.292 52.037 0.053 0.000 0.652 284 A CB -0.541 18.498 19.000 0.065 0.000 0.808 284 A HN 0.639 nan 8.150 nan 0.000 0.449 285 M N -0.761 118.872 119.600 0.056 0.000 2.556 285 M HA 0.057 4.537 4.480 -0.000 0.000 0.245 285 M C 0.620 176.946 176.300 0.043 0.000 1.128 285 M CA 0.096 55.421 55.300 0.042 0.000 1.069 285 M CB -0.043 32.556 32.600 -0.003 0.000 1.469 285 M HN 0.378 nan 8.290 nan 0.000 0.494 286 H N 1.110 120.172 119.070 -0.014 0.000 3.091 286 H HA 0.094 4.650 4.556 -0.000 0.000 0.289 286 H C 1.026 176.353 175.328 -0.003 0.000 0.995 286 H CA 1.865 57.904 56.048 -0.015 0.000 1.461 286 H CB 0.400 30.149 29.762 -0.021 0.000 1.510 286 H HN 0.570 nan 8.280 nan 0.000 0.546 287 G N 4.024 112.676 108.800 -0.247 0.000 2.195 287 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 287 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 287 G C 0.129 175.006 174.900 -0.038 0.000 0.984 287 G CA 0.167 45.208 45.100 -0.098 0.000 0.633 287 G HN 0.606 nan 8.290 nan 0.000 0.525 288 V N 2.912 122.811 119.914 -0.025 0.000 2.387 288 V HA 0.336 4.456 4.120 -0.000 0.000 0.260 288 V C 1.218 177.305 176.094 -0.012 0.000 1.054 288 V CA 0.426 62.726 62.300 -0.001 0.000 0.967 288 V CB 1.112 32.949 31.823 0.023 0.000 1.036 288 V HN 0.491 nan 8.190 nan 0.000 0.481 289 D N 2.495 122.889 120.400 -0.009 0.000 2.352 289 D HA -0.031 4.609 4.640 -0.000 0.000 0.232 289 D C 0.775 177.077 176.300 0.002 0.000 1.055 289 D CA 0.243 54.237 54.000 -0.010 0.000 0.891 289 D CB -0.166 40.628 40.800 -0.010 0.000 0.897 289 D HN 0.608 nan 8.370 nan 0.000 0.529 290 T N -3.021 111.540 114.554 0.013 0.000 2.908 290 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 290 T C -2.816 171.907 174.700 0.038 0.000 1.034 290 T CA -1.842 60.271 62.100 0.022 0.000 1.010 290 T CB 2.402 71.282 68.868 0.021 0.000 1.068 290 T HN -0.166 nan 8.240 nan 0.000 0.481 291 P HA 0.357 nan 4.420 nan 0.000 0.277 291 P C -0.512 176.828 177.300 0.066 0.000 1.240 291 P CA -0.696 62.445 63.100 0.068 0.000 0.798 291 P CB 0.590 32.321 31.700 0.052 0.000 0.979 292 I N 3.012 123.639 120.570 0.095 0.000 2.436 292 I HA 0.014 4.184 4.170 -0.000 0.000 0.289 292 I C 1.327 177.423 176.117 -0.034 0.000 1.083 292 I CA 0.315 61.639 61.300 0.041 0.000 1.372 292 I CB -0.118 37.914 38.000 0.053 0.000 1.408 292 I HN 0.318 nan 8.210 nan 0.000 0.516 293 D N 5.067 125.467 120.400 0.001 0.000 2.162 293 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 293 D C 0.134 176.463 176.300 0.049 0.000 0.967 293 D CA 1.498 55.506 54.000 0.014 0.000 0.840 293 D CB 0.319 41.141 40.800 0.036 0.000 0.972 293 D HN 0.525 nan 8.370 nan 0.000 0.482 294 Y N 0.073 120.317 120.300 -0.093 0.000 2.504 294 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 294 Y C -1.950 173.892 175.900 -0.098 0.000 1.023 294 Y CA -1.190 56.847 58.100 -0.105 0.000 1.020 294 Y CB 1.511 39.912 38.460 -0.099 0.000 1.282 294 Y HN -0.222 nan 8.280 nan 0.000 0.454 295 L N 7.000 127.522 121.223 -1.170 0.000 2.372 295 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 295 L C -1.289 174.915 176.870 -1.111 0.000 0.988 295 L CA -0.524 53.792 54.840 -0.873 0.000 0.833 295 L CB 1.018 42.801 42.059 -0.461 0.000 1.236 295 L HN 0.808 nan 8.230 nan 0.000 0.410 296 N N 3.612 121.878 118.700 -0.722 0.000 2.437 296 N HA 0.147 4.887 4.740 -0.000 0.000 0.243 296 N C -0.370 175.044 175.510 -0.160 0.000 1.041 296 N CA -0.238 52.650 53.050 -0.271 0.000 0.940 296 N CB 1.072 39.584 38.487 0.043 0.000 1.133 296 N HN 0.735 nan 8.380 nan 0.000 0.506 297 S N 2.684 118.329 115.700 -0.091 0.000 2.600 297 S HA -0.007 4.463 4.470 -0.000 0.000 0.265 297 S C 1.186 175.743 174.600 -0.072 0.000 1.325 297 S CA -0.255 57.928 58.200 -0.028 0.000 1.002 297 S CB 1.115 64.391 63.200 0.127 0.000 0.921 297 S HN 0.782 nan 8.310 nan 0.000 0.554 298 H N 1.349 120.307 119.070 -0.187 0.000 2.436 298 H HA 0.215 4.771 4.556 -0.000 0.000 0.294 298 H C 1.443 176.636 175.328 -0.225 0.000 1.048 298 H CA 0.693 56.575 56.048 -0.278 0.000 1.353 298 H CB -1.002 28.533 29.762 -0.379 0.000 1.414 298 H HN 0.922 nan 8.280 nan 0.000 0.536 299 G N 1.227 109.874 108.800 -0.256 0.000 2.924 299 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.327 299 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.327 299 G C 1.009 175.613 174.900 -0.494 0.000 0.238 299 G CA 0.968 45.832 45.100 -0.393 0.000 1.219 299 G HN 0.718 nan 8.290 nan 0.000 0.261 300 T N -0.826 113.428 114.554 -0.501 0.000 3.129 300 T HA 0.331 4.681 4.350 -0.000 0.000 0.251 300 T C 1.266 175.898 174.700 -0.112 0.000 1.117 300 T CA 0.844 62.718 62.100 -0.377 0.000 1.034 300 T CB 0.247 68.876 68.868 -0.399 0.000 0.968 300 T HN 1.683 nan 8.240 nan 0.000 0.526 301 S N 0.885 116.490 115.700 -0.158 0.000 3.931 301 S HA -0.124 4.346 4.470 -0.000 0.000 0.318 301 S C 0.153 174.770 174.600 0.028 0.000 1.098 301 S CA 0.509 58.657 58.200 -0.086 0.000 0.900 301 S CB -2.105 61.065 63.200 -0.049 0.000 0.886 301 S HN 1.243 nan 8.310 nan 0.000 0.513 302 T N -0.931 113.649 114.554 0.043 0.000 2.888 302 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 302 T C -1.521 173.232 174.700 0.088 0.000 1.017 302 T CA -1.693 60.474 62.100 0.113 0.000 1.022 302 T CB 1.763 70.738 68.868 0.178 0.000 1.013 302 T HN -0.052 nan 8.240 nan 0.000 0.465 303 P HA -0.163 nan 4.420 nan 0.000 0.211 303 P C 1.696 179.046 177.300 0.085 0.000 1.181 303 P CA 0.849 63.999 63.100 0.084 0.000 0.929 303 P CB -0.076 31.674 31.700 0.084 0.000 0.789 304 V N -0.577 119.392 119.914 0.092 0.000 2.323 304 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 304 V C 2.573 178.722 176.094 0.091 0.000 1.041 304 V CA 2.346 64.697 62.300 0.085 0.000 1.025 304 V CB -1.989 29.885 31.823 0.085 0.000 0.656 304 V HN 0.206 nan 8.190 nan 0.000 0.451 305 G N 0.356 109.217 108.800 0.103 0.000 2.553 305 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 305 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 305 G C 1.179 176.155 174.900 0.127 0.000 1.195 305 G CA 1.423 46.589 45.100 0.110 0.000 0.779 305 G HN 0.505 nan 8.290 nan 0.000 0.577 306 D N -0.033 120.428 120.400 0.102 0.000 2.116 306 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 306 D C 2.719 179.165 176.300 0.243 0.000 0.998 306 D CA 0.984 55.075 54.000 0.153 0.000 0.836 306 D CB -0.636 40.213 40.800 0.082 0.000 0.951 306 D HN 0.212 nan 8.370 nan 0.000 0.449 307 V N 1.000 121.012 119.914 0.163 0.000 2.295 307 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 307 V C 2.366 178.518 176.094 0.097 0.000 1.049 307 V CA 1.393 63.767 62.300 0.123 0.000 1.024 307 V CB -0.294 31.579 31.823 0.084 0.000 0.648 307 V HN 0.136 nan 8.190 nan 0.000 0.447 308 K N 0.086 120.537 120.400 0.084 0.000 2.032 308 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 308 K C 2.131 178.763 176.600 0.053 0.000 1.048 308 K CA 1.961 58.275 56.287 0.046 0.000 0.927 308 K CB -0.431 32.083 32.500 0.023 0.000 0.712 308 K HN 0.666 nan 8.250 nan 0.000 0.441 309 E N 0.809 121.087 120.200 0.129 0.000 2.072 309 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 309 E C 2.146 178.843 176.600 0.162 0.000 0.985 309 E CA 0.640 57.155 56.400 0.191 0.000 0.801 309 E CB -0.004 29.912 29.700 0.360 0.000 0.750 309 E HN 0.177 nan 8.360 nan 0.000 0.452 310 L N 0.453 121.763 121.223 0.144 0.000 2.083 310 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 310 L C 2.677 179.574 176.870 0.045 0.000 1.083 310 L CA 1.017 55.893 54.840 0.061 0.000 0.752 310 L CB -0.482 41.577 42.059 -0.001 0.000 0.899 310 L HN 0.235 nan 8.230 nan 0.000 0.433 311 A N 0.111 122.957 122.820 0.043 0.000 1.873 311 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 311 A C 2.562 180.158 177.584 0.020 0.000 1.186 311 A CA 1.654 53.705 52.037 0.023 0.000 0.616 311 A CB -0.717 18.290 19.000 0.012 0.000 0.823 311 A HN 0.381 nan 8.150 nan 0.000 0.442 312 A N -0.034 122.795 122.820 0.015 0.000 1.908 312 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 312 A C 2.114 179.727 177.584 0.048 0.000 1.181 312 A CA 1.613 53.647 52.037 -0.005 0.000 0.627 312 A CB -0.642 18.325 19.000 -0.056 0.000 0.818 312 A HN 0.513 nan 8.150 nan 0.000 0.445 313 I N -1.243 119.399 120.570 0.119 0.000 2.315 313 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 313 I C 2.710 178.964 176.117 0.228 0.000 1.117 313 I CA 1.515 62.957 61.300 0.236 0.000 1.404 313 I CB -0.320 37.801 38.000 0.201 0.000 1.071 313 I HN 0.368 nan 8.210 nan 0.000 0.419 314 R N 1.002 121.569 120.500 0.112 0.000 2.081 314 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 314 R C 2.246 178.579 176.300 0.056 0.000 1.131 314 R CA 1.846 57.995 56.100 0.082 0.000 0.960 314 R CB -0.085 30.237 30.300 0.037 0.000 0.856 314 R HN 0.205 nan 8.270 nan 0.000 0.436 315 E N -0.042 120.169 120.200 0.020 0.000 2.106 315 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 315 E C 1.755 178.317 176.600 -0.064 0.000 0.984 315 E CA 1.369 57.757 56.400 -0.020 0.000 0.806 315 E CB -0.054 29.625 29.700 -0.034 0.000 0.750 315 E HN 0.183 nan 8.360 nan 0.000 0.458 316 V N -0.326 119.524 119.914 -0.107 0.000 2.283 316 V HA -0.151 3.969 4.120 -0.000 0.000 0.243 316 V C 1.707 177.533 176.094 -0.447 0.000 1.039 316 V CA 1.868 63.971 62.300 -0.330 0.000 1.016 316 V CB -0.473 31.034 31.823 -0.526 0.000 0.650 316 V HN 0.274 nan 8.190 nan 0.000 0.449 317 F N -0.253 119.690 119.950 -0.012 0.000 2.749 317 F HA 0.506 5.033 4.527 -0.000 0.000 0.300 317 F C 1.791 177.583 175.800 -0.014 0.000 1.103 317 F CA 0.562 58.554 58.000 -0.014 0.000 1.342 317 F CB -0.420 38.570 39.000 -0.017 0.000 1.098 317 F HN 0.269 nan 8.300 nan 0.000 0.586 318 G N 1.034 109.906 108.800 0.119 0.000 2.629 318 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.313 318 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.313 318 G C 0.626 175.572 174.900 0.076 0.000 1.217 318 G CA 0.714 45.856 45.100 0.070 0.000 0.994 318 G HN 0.282 nan 8.290 nan 0.000 0.549 319 D N 1.047 121.481 120.400 0.056 0.000 2.340 319 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 319 D C 1.165 177.490 176.300 0.041 0.000 1.081 319 D CA 0.236 54.260 54.000 0.039 0.000 0.842 319 D CB 0.412 41.225 40.800 0.023 0.000 0.934 319 D HN 0.260 nan 8.370 nan 0.000 0.511 320 K N 1.703 122.148 120.400 0.075 0.000 3.147 320 K HA 0.075 4.395 4.320 -0.000 0.000 0.214 320 K C -0.221 176.408 176.600 0.048 0.000 1.221 320 K CA -0.187 56.139 56.287 0.065 0.000 1.117 320 K CB 0.250 32.802 32.500 0.087 0.000 1.278 320 K HN -0.111 nan 8.250 nan 0.000 0.479 321 S N 2.207 117.898 115.700 -0.015 0.000 2.560 321 S HA 0.236 4.706 4.470 -0.000 0.000 0.284 321 S C -1.914 172.525 174.600 -0.269 0.000 1.327 321 S CA -0.775 57.320 58.200 -0.175 0.000 1.055 321 S CB 0.486 63.616 63.200 -0.116 0.000 0.868 321 S HN 0.295 nan 8.310 nan 0.000 0.506 322 P HA 0.351 nan 4.420 nan 0.000 0.282 322 P C -0.984 176.186 177.300 -0.217 0.000 1.287 322 P CA -0.697 62.199 63.100 -0.341 0.000 0.792 322 P CB 0.419 31.826 31.700 -0.488 0.000 1.163 323 A N 0.593 123.356 122.820 -0.094 0.000 2.450 323 A HA 0.445 4.765 4.320 -0.000 0.000 0.255 323 A C 0.282 177.855 177.584 -0.018 0.000 1.096 323 A CA -0.116 51.926 52.037 0.009 0.000 0.778 323 A CB -0.873 18.203 19.000 0.126 0.000 1.031 323 A HN 0.411 nan 8.150 nan 0.000 0.494 324 I N 1.961 122.516 120.570 -0.026 0.000 2.569 324 I HA 0.563 4.733 4.170 -0.000 0.000 0.296 324 I C 0.069 176.245 176.117 0.099 0.000 1.028 324 I CA -0.315 60.940 61.300 -0.075 0.000 1.082 324 I CB 2.477 40.400 38.000 -0.129 0.000 1.264 324 I HN 0.752 nan 8.210 nan 0.000 0.429 325 S N 3.556 119.352 115.700 0.161 0.000 2.535 325 S HA 0.782 5.252 4.470 -0.000 0.000 0.272 325 S C -1.000 173.712 174.600 0.186 0.000 1.149 325 S CA -0.819 57.516 58.200 0.225 0.000 0.888 325 S CB 1.875 65.228 63.200 0.255 0.000 1.110 325 S HN 0.789 nan 8.310 nan 0.000 0.463 326 A N 2.402 125.314 122.820 0.153 0.000 2.341 326 A HA 0.579 4.899 4.320 -0.000 0.000 0.326 326 A C 1.225 178.804 177.584 -0.008 0.000 1.402 326 A CA -0.191 51.859 52.037 0.023 0.000 0.957 326 A CB -0.408 18.500 19.000 -0.153 0.000 1.151 326 A HN 1.362 nan 8.150 nan 0.000 0.533 327 T N -0.089 114.474 114.554 0.015 0.000 3.051 327 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 327 T C 1.336 176.000 174.700 -0.058 0.000 1.127 327 T CA 1.217 63.299 62.100 -0.031 0.000 1.107 327 T CB -0.278 68.567 68.868 -0.039 0.000 0.898 327 T HN 0.630 nan 8.240 nan 0.000 0.517 328 K N 1.069 121.429 120.400 -0.065 0.000 2.283 328 K HA 0.193 4.513 4.320 -0.000 0.000 0.202 328 K C 2.567 179.131 176.600 -0.060 0.000 1.048 328 K CA 0.838 57.082 56.287 -0.071 0.000 0.948 328 K CB -0.301 32.103 32.500 -0.160 0.000 0.742 328 K HN 0.480 nan 8.250 nan 0.000 0.458 329 A N 0.709 123.482 122.820 -0.077 0.000 2.070 329 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 329 A C 1.931 179.488 177.584 -0.045 0.000 1.159 329 A CA 1.257 53.255 52.037 -0.065 0.000 0.656 329 A CB -0.220 18.741 19.000 -0.066 0.000 0.800 329 A HN 0.194 nan 8.150 nan 0.000 0.453 330 M N -1.609 117.959 119.600 -0.053 0.000 2.557 330 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 330 M C 2.325 178.600 176.300 -0.042 0.000 1.168 330 M CA 1.636 56.902 55.300 -0.056 0.000 1.194 330 M CB 0.058 32.599 32.600 -0.098 0.000 1.311 330 M HN 0.553 nan 8.290 nan 0.000 0.489 331 T N -2.135 112.392 114.554 -0.045 0.000 3.057 331 T HA 0.411 4.761 4.350 -0.000 0.000 0.254 331 T C 1.025 175.753 174.700 0.048 0.000 1.094 331 T CA 0.491 62.590 62.100 -0.001 0.000 1.088 331 T CB -0.045 68.843 68.868 0.033 0.000 0.934 331 T HN 0.562 nan 8.240 nan 0.000 0.497 332 G N 1.089 109.922 108.800 0.055 0.000 2.760 332 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.246 332 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.246 332 G C -0.901 174.085 174.900 0.142 0.000 1.359 332 G CA -0.327 44.843 45.100 0.115 0.000 0.861 332 G HN 0.819 nan 8.290 nan 0.000 0.541 333 H N 0.695 119.805 119.070 0.066 0.000 2.641 333 H HA 0.608 5.164 4.556 -0.000 0.000 0.295 333 H C 1.571 176.883 175.328 -0.026 0.000 1.070 333 H CA -0.085 55.931 56.048 -0.054 0.000 1.257 333 H CB 0.652 30.244 29.762 -0.285 0.000 1.393 333 H HN 0.838 nan 8.280 nan 0.000 0.464 334 S N 4.685 120.516 115.700 0.218 0.000 2.710 334 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 334 S C 1.398 175.997 174.600 -0.001 0.000 0.948 334 S CA 0.008 58.250 58.200 0.069 0.000 0.949 334 S CB -0.583 62.655 63.200 0.064 0.000 0.778 334 S HN 0.725 nan 8.310 nan 0.000 0.498 335 L N 0.209 121.313 121.223 -0.197 0.000 4.638 335 L HA -0.377 3.963 4.340 -0.000 0.000 0.053 335 L C 2.369 179.265 176.870 0.044 0.000 3.458 335 L CA 1.632 56.317 54.840 -0.258 0.000 1.370 335 L CB -2.001 39.916 42.059 -0.236 0.000 3.074 335 L HN 0.441 nan 8.230 nan 0.000 0.881 336 G N -1.223 107.609 108.800 0.054 0.000 2.462 336 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 336 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 336 G C 1.242 176.183 174.900 0.069 0.000 1.121 336 G CA 1.297 46.447 45.100 0.083 0.000 0.758 336 G HN 0.850 nan 8.290 nan 0.000 0.559 337 A N 0.210 123.065 122.820 0.059 0.000 2.238 337 A HA 0.669 4.989 4.320 -0.000 0.000 0.210 337 A C 2.525 180.114 177.584 0.008 0.000 1.179 337 A CA 1.245 53.302 52.037 0.034 0.000 0.827 337 A CB -0.186 18.837 19.000 0.039 0.000 0.856 337 A HN 0.539 nan 8.150 nan 0.000 0.488 338 A N 0.247 123.097 122.820 0.051 0.000 1.883 338 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 338 A C 2.346 179.904 177.584 -0.043 0.000 1.186 338 A CA 1.997 54.057 52.037 0.038 0.000 0.624 338 A CB -1.349 17.729 19.000 0.130 0.000 0.822 338 A HN 0.687 nan 8.150 nan 0.000 0.444 339 G N -0.769 108.010 108.800 -0.034 0.000 2.545 339 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.217 339 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.217 339 G C 1.676 176.505 174.900 -0.119 0.000 1.218 339 G CA 1.512 46.565 45.100 -0.079 0.000 0.787 339 G HN 0.662 nan 8.290 nan 0.000 0.571 340 V N 0.305 120.152 119.914 -0.112 0.000 2.358 340 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 340 V C 2.797 178.748 176.094 -0.238 0.000 1.047 340 V CA 2.691 64.903 62.300 -0.146 0.000 1.035 340 V CB -0.336 31.424 31.823 -0.104 0.000 0.658 340 V HN 0.549 nan 8.190 nan 0.000 0.452 341 Q N -0.519 119.114 119.800 -0.278 0.000 2.084 341 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 341 Q C 2.192 177.608 176.000 -0.973 0.000 0.978 341 Q CA 2.141 57.620 55.803 -0.540 0.000 0.844 341 Q CB -0.147 28.360 28.738 -0.386 0.000 0.898 341 Q HN 0.710 nan 8.270 nan 0.000 0.426 342 E N 0.255 120.132 120.200 -0.539 0.000 2.208 342 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 342 E C 1.829 178.300 176.600 -0.215 0.000 0.988 342 E CA 0.702 56.912 56.400 -0.317 0.000 0.828 342 E CB 0.007 29.665 29.700 -0.070 0.000 0.763 342 E HN 0.338 nan 8.360 nan 0.000 0.478 343 A N 0.741 123.425 122.820 -0.226 0.000 1.930 343 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 343 A C 2.082 179.562 177.584 -0.175 0.000 1.175 343 A CA 0.886 52.829 52.037 -0.156 0.000 0.627 343 A CB -0.370 18.539 19.000 -0.152 0.000 0.815 343 A HN 0.150 nan 8.150 nan 0.000 0.443 344 I N -1.571 118.834 120.570 -0.275 0.000 2.353 344 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 344 I C 2.191 178.250 176.117 -0.097 0.000 1.119 344 I CA 0.995 62.152 61.300 -0.239 0.000 1.417 344 I CB -0.379 37.455 38.000 -0.277 0.000 1.078 344 I HN 0.352 nan 8.210 nan 0.000 0.421 345 Y N 0.813 121.092 120.300 -0.035 0.000 2.224 345 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 345 Y C 2.908 178.779 175.900 -0.049 0.000 1.146 345 Y CA 0.767 58.857 58.100 -0.017 0.000 1.182 345 Y CB -1.327 37.132 38.460 -0.001 0.000 0.983 345 Y HN 0.103 nan 8.280 nan 0.000 0.524 346 S N -0.042 115.727 115.700 0.115 0.000 2.383 346 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 346 S C 2.132 176.732 174.600 0.000 0.000 1.026 346 S CA 0.924 59.175 58.200 0.085 0.000 0.981 346 S CB -0.545 62.722 63.200 0.111 0.000 0.818 346 S HN 0.351 nan 8.310 nan 0.000 0.472 347 L N 0.924 122.128 121.223 -0.032 0.000 2.141 347 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 347 L C 2.055 178.918 176.870 -0.013 0.000 1.094 347 L CA 0.865 55.670 54.840 -0.058 0.000 0.763 347 L CB -0.445 41.505 42.059 -0.182 0.000 0.908 347 L HN 0.285 nan 8.230 nan 0.000 0.437 348 L N -1.211 120.033 121.223 0.036 0.000 2.217 348 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 348 L C 2.486 179.464 176.870 0.181 0.000 1.107 348 L CA 0.965 55.928 54.840 0.205 0.000 0.783 348 L CB -0.228 42.019 42.059 0.314 0.000 0.919 348 L HN 0.318 nan 8.230 nan 0.000 0.442 349 M N -1.059 118.448 119.600 -0.155 0.000 2.236 349 M HA -0.147 4.333 4.480 -0.000 0.000 0.266 349 M C 2.133 178.286 176.300 -0.246 0.000 1.070 349 M CA 1.283 56.239 55.300 -0.573 0.000 1.137 349 M CB -0.054 32.051 32.600 -0.824 0.000 1.378 349 M HN 0.202 nan 8.290 nan 0.000 0.426 350 L N 0.336 121.492 121.223 -0.111 0.000 2.156 350 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 350 L C 2.090 178.954 176.870 -0.010 0.000 1.095 350 L CA 1.801 56.616 54.840 -0.042 0.000 0.770 350 L CB -0.389 41.666 42.059 -0.006 0.000 0.914 350 L HN 0.176 nan 8.230 nan 0.000 0.439 351 E N -1.214 118.979 120.200 -0.012 0.000 2.051 351 E HA -0.163 4.187 4.350 -0.000 0.000 0.189 351 E C 1.766 178.256 176.600 -0.184 0.000 0.979 351 E CA 1.365 57.708 56.400 -0.095 0.000 0.803 351 E CB -0.090 29.530 29.700 -0.133 0.000 0.761 351 E HN 0.585 nan 8.360 nan 0.000 0.451 352 H N -0.948 118.239 119.070 0.196 0.000 2.551 352 H HA 0.280 4.836 4.556 -0.000 0.000 0.271 352 H C 0.502 175.976 175.328 0.243 0.000 0.984 352 H CA 0.626 56.812 56.048 0.230 0.000 1.164 352 H CB 0.466 30.416 29.762 0.312 0.000 1.437 352 H HN 0.289 nan 8.280 nan 0.000 0.550 353 G N 1.912 110.847 108.800 0.225 0.000 2.392 353 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.290 353 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.290 353 G C -0.270 174.767 174.900 0.229 0.000 1.032 353 G CA 0.675 45.863 45.100 0.146 0.000 1.269 353 G HN 0.529 nan 8.290 nan 0.000 0.511 354 F N -1.498 118.437 119.950 -0.025 0.000 2.713 354 F HA 0.815 5.342 4.527 -0.000 0.000 0.311 354 F C -0.953 174.753 175.800 -0.155 0.000 1.141 354 F CA -2.235 55.728 58.000 -0.061 0.000 0.939 354 F CB 1.125 40.103 39.000 -0.037 0.000 1.325 354 F HN 0.101 nan 8.300 nan 0.000 0.453 355 I N 2.598 123.050 120.570 -0.195 0.000 2.406 355 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 355 I C 0.041 176.068 176.117 -0.150 0.000 0.999 355 I CA -1.153 59.892 61.300 -0.425 0.000 1.124 355 I CB 1.751 39.611 38.000 -0.232 0.000 1.289 355 I HN 0.971 nan 8.210 nan 0.000 0.441 356 A N 8.969 131.618 122.820 -0.284 0.000 2.425 356 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 356 A C -2.357 175.241 177.584 0.023 0.000 1.084 356 A CA -1.033 51.007 52.037 0.006 0.000 0.781 356 A CB -0.321 18.656 19.000 -0.039 0.000 1.019 356 A HN 0.427 nan 8.150 nan 0.000 0.490 357 P HA 0.130 nan 4.420 nan 0.000 0.279 357 P C -0.347 176.982 177.300 0.048 0.000 1.239 357 P CA -0.225 62.903 63.100 0.048 0.000 0.789 357 P CB 1.317 33.038 31.700 0.036 0.000 0.933 358 S N 3.455 119.197 115.700 0.070 0.000 2.955 358 S HA 0.278 4.748 4.470 -0.000 0.000 0.294 358 S C 0.846 175.479 174.600 0.055 0.000 1.198 358 S CA -0.822 57.426 58.200 0.081 0.000 1.008 358 S CB -1.638 61.653 63.200 0.151 0.000 1.279 358 S HN 0.362 nan 8.310 nan 0.000 0.508 359 I N 1.359 121.943 120.570 0.022 0.000 3.327 359 I HA 0.288 4.458 4.170 -0.000 0.000 0.280 359 I C 0.609 176.726 176.117 0.001 0.000 1.207 359 I CA -0.245 61.060 61.300 0.009 0.000 1.280 359 I CB 0.187 38.182 38.000 -0.007 0.000 1.417 359 I HN 0.459 nan 8.210 nan 0.000 0.639 360 N N 0.723 119.419 118.700 -0.006 0.000 2.753 360 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 360 N C -0.497 175.015 175.510 0.002 0.000 1.097 360 N CA 1.146 54.183 53.050 -0.020 0.000 0.786 360 N CB -1.502 36.947 38.487 -0.063 0.000 1.137 360 N HN 0.607 nan 8.380 nan 0.000 0.566 361 I N 1.418 122.007 120.570 0.032 0.000 2.269 361 I HA 0.040 4.210 4.170 -0.000 0.000 0.293 361 I C 1.291 177.443 176.117 0.059 0.000 1.106 361 I CA 0.064 61.401 61.300 0.062 0.000 1.248 361 I CB 0.415 38.466 38.000 0.086 0.000 1.444 361 I HN 0.024 nan 8.210 nan 0.000 0.497 362 E N 4.151 124.393 120.200 0.070 0.000 2.400 362 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 362 E C 0.367 177.023 176.600 0.094 0.000 1.012 362 E CA 0.314 56.756 56.400 0.070 0.000 0.875 362 E CB 0.590 30.325 29.700 0.060 0.000 0.859 362 E HN 0.523 nan 8.360 nan 0.000 0.498 363 E N 1.397 121.668 120.200 0.118 0.000 2.738 363 E HA 0.088 4.438 4.350 -0.000 0.000 0.347 363 E C -1.271 175.381 176.600 0.087 0.000 1.077 363 E CA -0.433 56.034 56.400 0.111 0.000 0.755 363 E CB 0.661 30.461 29.700 0.165 0.000 1.576 363 E HN -0.044 nan 8.360 nan 0.000 0.379 364 L N 3.230 124.495 121.223 0.069 0.000 2.615 364 L HA -0.010 4.330 4.340 -0.000 0.000 0.284 364 L C 0.312 177.211 176.870 0.048 0.000 1.237 364 L CA 1.014 55.892 54.840 0.062 0.000 0.905 364 L CB 0.418 42.497 42.059 0.033 0.000 1.149 364 L HN 0.534 nan 8.230 nan 0.000 0.499 365 D N 3.660 124.098 120.400 0.063 0.000 2.472 365 D HA -0.067 4.573 4.640 -0.000 0.000 0.237 365 D C 0.820 177.131 176.300 0.018 0.000 1.141 365 D CA 0.198 54.225 54.000 0.046 0.000 0.875 365 D CB 0.808 41.659 40.800 0.084 0.000 1.192 365 D HN 0.721 nan 8.370 nan 0.000 0.450 366 E N 1.867 122.074 120.200 0.012 0.000 2.118 366 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 366 E C 1.363 177.963 176.600 -0.000 0.000 0.992 366 E CA 0.957 57.360 56.400 0.005 0.000 0.804 366 E CB 0.036 29.739 29.700 0.006 0.000 0.741 366 E HN 0.580 nan 8.360 nan 0.000 0.458 367 Q N -0.374 119.428 119.800 0.004 0.000 2.466 367 Q HA 0.113 4.452 4.340 -0.000 0.000 0.210 367 Q C 1.386 177.369 176.000 -0.028 0.000 0.961 367 Q CA 0.304 56.106 55.803 -0.002 0.000 0.953 367 Q CB 0.441 29.188 28.738 0.015 0.000 1.011 367 Q HN 0.188 nan 8.270 nan 0.000 0.516 368 A N 0.593 123.384 122.820 -0.049 0.000 2.220 368 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 368 A C 1.070 178.604 177.584 -0.083 0.000 1.176 368 A CA 0.025 51.995 52.037 -0.112 0.000 0.834 368 A CB 0.244 19.150 19.000 -0.155 0.000 0.868 368 A HN 0.291 nan 8.150 nan 0.000 0.488 369 A N -0.598 122.195 122.820 -0.045 0.000 2.520 369 A HA 0.442 4.762 4.320 -0.000 0.000 0.245 369 A C 1.544 179.109 177.584 -0.030 0.000 1.072 369 A CA 0.745 52.763 52.037 -0.032 0.000 0.761 369 A CB -0.560 18.430 19.000 -0.016 0.000 1.004 369 A HN 1.906 nan 8.150 nan 0.000 0.499 370 G N 1.006 109.788 108.800 -0.029 0.000 2.213 370 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 370 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 370 G C 0.050 174.932 174.900 -0.031 0.000 0.992 370 G CA 0.217 45.304 45.100 -0.022 0.000 0.632 370 G HN 0.792 nan 8.290 nan 0.000 0.511 371 L N -0.047 121.144 121.223 -0.054 0.000 2.331 371 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 371 L C 0.087 176.909 176.870 -0.080 0.000 1.015 371 L CA -1.202 53.592 54.840 -0.076 0.000 0.807 371 L CB 1.502 43.492 42.059 -0.114 0.000 1.293 371 L HN 0.069 nan 8.230 nan 0.000 0.451 372 N N 1.678 120.324 118.700 -0.090 0.000 2.817 372 N HA 0.347 5.087 4.740 -0.000 0.000 0.234 372 N C -1.028 174.441 175.510 -0.068 0.000 1.066 372 N CA -0.189 52.820 53.050 -0.068 0.000 0.926 372 N CB 0.085 38.538 38.487 -0.058 0.000 1.176 372 N HN 0.412 nan 8.380 nan 0.000 0.506 373 I N 2.869 123.398 120.570 -0.069 0.000 2.291 373 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 373 I C -0.013 176.108 176.117 0.007 0.000 1.064 373 I CA -0.939 60.331 61.300 -0.049 0.000 1.269 373 I CB 1.088 39.027 38.000 -0.101 0.000 1.418 373 I HN 0.024 nan 8.210 nan 0.000 0.485 374 V N 5.858 125.797 119.914 0.042 0.000 2.470 374 V HA 0.039 4.159 4.120 -0.000 0.000 0.276 374 V C 1.314 177.443 176.094 0.058 0.000 1.040 374 V CA 0.121 62.451 62.300 0.050 0.000 1.008 374 V CB 0.922 32.783 31.823 0.065 0.000 0.990 374 V HN 0.899 nan 8.190 nan 0.000 0.477 375 T N 0.553 115.134 114.554 0.044 0.000 3.054 375 T HA 0.261 4.611 4.350 -0.000 0.000 0.255 375 T C 0.213 174.933 174.700 0.034 0.000 1.035 375 T CA -0.144 61.983 62.100 0.044 0.000 0.941 375 T CB -0.145 68.747 68.868 0.040 0.000 1.026 375 T HN 0.824 nan 8.240 nan 0.000 0.533 376 E N 0.422 120.642 120.200 0.033 0.000 2.331 376 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 376 E C -1.395 175.227 176.600 0.036 0.000 0.895 376 E CA -1.023 55.393 56.400 0.027 0.000 0.753 376 E CB 1.104 30.816 29.700 0.020 0.000 1.216 376 E HN -0.081 nan 8.360 nan 0.000 0.434 377 T N 2.381 116.958 114.554 0.038 0.000 2.866 377 T HA 0.117 4.467 4.350 -0.000 0.000 0.293 377 T C -0.109 174.627 174.700 0.060 0.000 1.005 377 T CA 0.616 62.756 62.100 0.066 0.000 1.162 377 T CB 0.396 69.283 68.868 0.031 0.000 0.968 377 T HN 0.536 nan 8.240 nan 0.000 0.530 378 T N 3.139 117.747 114.554 0.089 0.000 2.928 378 T HA 0.252 4.602 4.350 -0.000 0.000 0.296 378 T C -1.151 173.606 174.700 0.096 0.000 1.000 378 T CA -1.089 61.051 62.100 0.066 0.000 0.989 378 T CB 0.844 69.735 68.868 0.039 0.000 1.005 378 T HN 0.431 nan 8.240 nan 0.000 0.442 379 D N 3.677 124.126 120.400 0.083 0.000 2.383 379 D HA 0.388 5.028 4.640 -0.000 0.000 0.252 379 D C 0.244 176.583 176.300 0.065 0.000 1.166 379 D CA 0.138 54.198 54.000 0.100 0.000 0.879 379 D CB 1.106 41.946 40.800 0.066 0.000 1.164 379 D HN 0.544 nan 8.370 nan 0.000 0.462 380 R N 1.187 121.725 120.500 0.064 0.000 2.561 380 R HA 0.075 4.415 4.340 -0.000 0.000 0.266 380 R C -1.167 175.149 176.300 0.027 0.000 1.091 380 R CA -0.630 55.489 56.100 0.032 0.000 0.927 380 R CB 1.372 31.679 30.300 0.012 0.000 1.240 380 R HN 0.307 nan 8.270 nan 0.000 0.449 381 E N 5.535 125.749 120.200 0.024 0.000 2.081 381 E HA 0.115 4.465 4.350 -0.000 0.000 0.270 381 E C -0.697 175.910 176.600 0.011 0.000 1.180 381 E CA -0.139 56.273 56.400 0.021 0.000 0.926 381 E CB 0.369 30.081 29.700 0.020 0.000 1.035 381 E HN 0.407 nan 8.360 nan 0.000 0.418 382 L N 3.528 124.753 121.223 0.002 0.000 2.399 382 L HA 0.301 4.641 4.340 -0.000 0.000 0.265 382 L C 0.946 177.821 176.870 0.008 0.000 1.089 382 L CA -0.450 54.390 54.840 0.001 0.000 0.802 382 L CB 1.552 43.599 42.059 -0.020 0.000 1.180 382 L HN 0.570 nan 8.230 nan 0.000 0.454 383 T N -1.803 112.760 114.554 0.015 0.000 3.177 383 T HA 0.084 4.434 4.350 -0.000 0.000 0.262 383 T C 0.151 174.863 174.700 0.020 0.000 0.959 383 T CA 0.203 62.312 62.100 0.015 0.000 0.996 383 T CB 0.762 69.638 68.868 0.014 0.000 1.185 383 T HN 0.590 nan 8.240 nan 0.000 0.486 384 T N 2.984 117.555 114.554 0.029 0.000 2.841 384 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 384 T C -0.686 174.042 174.700 0.048 0.000 0.991 384 T CA -0.669 61.452 62.100 0.035 0.000 0.966 384 T CB 2.029 70.919 68.868 0.036 0.000 0.962 384 T HN 0.236 nan 8.240 nan 0.000 0.438 385 V N 1.058 121.003 119.914 0.051 0.000 2.960 385 V HA 0.877 4.997 4.120 -0.000 0.000 0.315 385 V C -0.628 175.482 176.094 0.027 0.000 1.087 385 V CA -1.248 61.092 62.300 0.066 0.000 0.982 385 V CB 2.184 34.083 31.823 0.127 0.000 1.039 385 V HN 0.968 nan 8.190 nan 0.000 0.437 386 M N 2.650 122.235 119.600 -0.026 0.000 2.446 386 M HA 0.723 5.203 4.480 -0.000 0.000 0.294 386 M C -1.167 175.078 176.300 -0.092 0.000 1.158 386 M CA -0.252 55.028 55.300 -0.033 0.000 0.899 386 M CB 2.225 34.829 32.600 0.007 0.000 1.687 386 M HN 0.983 nan 8.290 nan 0.000 0.455 387 S N 3.304 118.962 115.700 -0.069 0.000 2.594 387 S HA 0.592 5.062 4.470 -0.000 0.000 0.296 387 S C -1.410 173.100 174.600 -0.150 0.000 1.124 387 S CA -0.764 57.373 58.200 -0.105 0.000 1.011 387 S CB 1.007 64.160 63.200 -0.077 0.000 1.016 387 S HN 0.840 nan 8.310 nan 0.000 0.485 388 N N 2.212 120.768 118.700 -0.240 0.000 2.443 388 N HA 0.507 5.247 4.740 -0.000 0.000 0.295 388 N C -1.281 173.855 175.510 -0.623 0.000 1.076 388 N CA -0.375 52.369 53.050 -0.510 0.000 0.919 388 N CB 1.825 39.891 38.487 -0.702 0.000 1.176 388 N HN 0.482 nan 8.380 nan 0.000 0.487 389 S N 1.708 116.933 115.700 -0.792 0.000 2.746 389 S HA 0.436 4.906 4.470 -0.000 0.000 0.273 389 S C -1.255 172.979 174.600 -0.611 0.000 1.172 389 S CA -0.581 57.296 58.200 -0.539 0.000 1.116 389 S CB 0.037 63.078 63.200 -0.266 0.000 1.057 389 S HN 0.283 nan 8.310 nan 0.000 0.483 390 F N 1.966 121.494 119.950 -0.704 0.000 2.359 390 F HA 0.581 5.108 4.527 -0.000 0.000 0.369 390 F C 0.952 176.379 175.800 -0.622 0.000 1.084 390 F CA -1.150 56.460 58.000 -0.651 0.000 1.096 390 F CB 0.747 39.349 39.000 -0.662 0.000 1.335 390 F HN 0.575 nan 8.300 nan 0.000 0.457 391 G N 1.207 109.954 108.800 -0.088 0.000 2.528 391 G HA2 0.460 4.420 3.960 -0.000 0.000 0.289 391 G HA3 0.460 4.420 3.960 -0.000 0.000 0.289 391 G C -0.695 174.194 174.900 -0.018 0.000 1.192 391 G CA -0.565 44.527 45.100 -0.012 0.000 0.921 391 G HN 0.252 nan 8.290 nan 0.000 0.512 392 F N 0.008 120.056 119.950 0.164 0.000 2.563 392 F HA 0.373 4.900 4.527 -0.000 0.000 0.363 392 F C 1.530 177.401 175.800 0.118 0.000 1.123 392 F CA 1.656 59.749 58.000 0.156 0.000 1.307 392 F CB 1.087 40.205 39.000 0.197 0.000 1.115 392 F HN 0.799 nan 8.300 nan 0.000 0.592 393 G N 0.997 109.950 108.800 0.256 0.000 2.144 393 G HA2 0.056 4.016 3.960 -0.000 0.000 0.218 393 G HA3 0.056 4.016 3.960 -0.000 0.000 0.218 393 G C 0.808 175.770 174.900 0.103 0.000 0.988 393 G CA -0.034 45.164 45.100 0.164 0.000 0.659 393 G HN 1.773 nan 8.290 nan 0.000 0.522 394 G N -1.005 107.841 108.800 0.078 0.000 2.249 394 G HA2 0.053 4.013 3.960 -0.000 0.000 0.273 394 G HA3 0.053 4.013 3.960 -0.000 0.000 0.273 394 G C 0.418 175.344 174.900 0.045 0.000 1.036 394 G CA 1.455 46.574 45.100 0.031 0.000 0.824 394 G HN 1.985 nan 8.290 nan 0.000 0.504 395 T N 0.410 115.017 114.554 0.089 0.000 2.767 395 T HA 0.563 4.913 4.350 -0.000 0.000 0.284 395 T C -0.015 174.793 174.700 0.181 0.000 0.973 395 T CA -0.613 61.575 62.100 0.147 0.000 0.996 395 T CB 0.314 69.299 68.868 0.196 0.000 0.927 395 T HN 0.299 nan 8.240 nan 0.000 0.456 396 N N 3.011 121.832 118.700 0.201 0.000 2.314 396 N HA 0.716 5.456 4.740 -0.000 0.000 0.304 396 N C -1.228 174.380 175.510 0.163 0.000 1.073 396 N CA -0.609 52.581 53.050 0.234 0.000 0.822 396 N CB 2.104 40.705 38.487 0.191 0.000 1.280 396 N HN 0.755 nan 8.380 nan 0.000 0.489 397 A N 0.784 123.617 122.820 0.022 0.000 2.455 397 A HA 0.758 5.078 4.320 -0.000 0.000 0.300 397 A C -0.844 176.706 177.584 -0.057 0.000 1.040 397 A CA -0.491 51.482 52.037 -0.106 0.000 0.697 397 A CB 1.369 20.069 19.000 -0.500 0.000 1.265 397 A HN 0.453 nan 8.150 nan 0.000 0.407 398 T N 2.179 116.755 114.554 0.035 0.000 2.916 398 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 398 T C -0.932 173.827 174.700 0.099 0.000 1.031 398 T CA -0.264 61.852 62.100 0.027 0.000 0.993 398 T CB 0.992 69.902 68.868 0.071 0.000 1.045 398 T HN 0.509 nan 8.240 nan 0.000 0.454 399 L N 2.565 123.817 121.223 0.048 0.000 2.365 399 L HA 0.778 5.118 4.340 -0.000 0.000 0.273 399 L C -0.843 176.050 176.870 0.039 0.000 1.000 399 L CA -1.137 53.741 54.840 0.062 0.000 0.819 399 L CB 2.087 44.147 42.059 0.002 0.000 1.284 399 L HN 0.335 nan 8.230 nan 0.000 0.418 400 V N 3.909 123.856 119.914 0.055 0.000 2.409 400 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 400 V C -0.157 175.956 176.094 0.032 0.000 1.020 400 V CA -0.342 61.985 62.300 0.045 0.000 0.848 400 V CB 1.800 33.660 31.823 0.062 0.000 0.990 400 V HN 0.709 nan 8.190 nan 0.000 0.430 401 M N 5.281 124.894 119.600 0.022 0.000 2.383 401 M HA 0.659 5.139 4.480 -0.000 0.000 0.325 401 M C -0.510 175.801 176.300 0.018 0.000 1.092 401 M CA -0.362 54.945 55.300 0.012 0.000 0.961 401 M CB 2.387 34.987 32.600 -0.001 0.000 1.672 401 M HN 0.552 nan 8.290 nan 0.000 0.438 402 R N 1.800 122.308 120.500 0.013 0.000 2.621 402 R HA 0.448 4.788 4.340 -0.000 0.000 0.284 402 R C -1.074 175.229 176.300 0.004 0.000 0.998 402 R CA -0.778 55.329 56.100 0.013 0.000 0.895 402 R CB 1.953 32.263 30.300 0.016 0.000 1.195 402 R HN 0.662 nan 8.270 nan 0.000 0.450 403 K N 2.107 122.508 120.400 0.003 0.000 2.494 403 K HA -0.042 4.278 4.320 -0.000 0.000 0.273 403 K C -0.200 176.393 176.600 -0.012 0.000 0.970 403 K CA 0.016 56.299 56.287 -0.007 0.000 0.963 403 K CB 0.326 32.822 32.500 -0.006 0.000 0.913 403 K HN 0.262 nan 8.250 nan 0.000 0.502 404 L N 2.844 124.052 121.223 -0.025 0.000 2.326 404 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 404 L C -0.834 176.024 176.870 -0.020 0.000 1.092 404 L CA -0.250 54.575 54.840 -0.024 0.000 0.810 404 L CB 0.801 42.838 42.059 -0.038 0.000 1.153 404 L HN 0.333 nan 8.230 nan 0.000 0.439 405 K N 5.006 125.398 120.400 -0.014 0.000 2.405 405 K HA 0.052 4.372 4.320 -0.000 0.000 0.276 405 K C 0.204 176.796 176.600 -0.013 0.000 1.099 405 K CA 0.474 56.755 56.287 -0.011 0.000 1.120 405 K CB -0.575 31.920 32.500 -0.007 0.000 0.877 405 K HN 0.725 nan 8.250 nan 0.000 0.472 406 D N 0.000 120.393 120.400 -0.013 0.000 6.856 406 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 406 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 406 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683