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 1ryp_1_1 DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDH NDKKLSINSA ARNIQHLLYG DATA SEQUENCE KRFFPYYVHT IIAGLDEDGK GAVYSFDPVG SYEREQCRAG GAAASLIMPF DATA SEQUENCE LDNQVNFKNQ YEPGTNGKVK KPLKYLSVEE VIKLVRDSFT SATERHIQVG DATA SEQUENCE DGLEILIVTK DGVRKEFYEL KRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.052 176.000 0.087 0.000 1.003 -9 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 -9 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 -8 F N 2.901 122.832 119.950 -0.032 0.000 2.456 -8 F HA 0.390 4.917 4.527 -0.000 0.000 0.358 -8 F C -0.490 175.279 175.800 -0.051 0.000 1.095 -8 F CA 0.103 58.082 58.000 -0.035 0.000 1.216 -8 F CB 0.616 39.597 39.000 -0.032 0.000 1.125 -8 F HN 0.545 nan 8.300 nan 0.000 0.549 -7 N N 7.782 126.039 118.700 -0.738 0.000 2.476 -7 N HA 0.339 5.079 4.740 -0.000 0.000 0.257 -7 N C -1.990 172.838 175.510 -1.137 0.000 0.970 -7 N CA -1.919 50.730 53.050 -0.668 0.000 0.938 -7 N CB 1.597 39.872 38.487 -0.353 0.000 1.144 -7 N HN 0.400 nan 8.380 nan 0.000 0.500 -6 P HA -0.018 nan 4.420 nan 0.000 0.242 -6 P C -0.820 176.004 177.300 -0.793 0.000 1.197 -6 P CA 0.665 63.261 63.100 -0.840 0.000 0.765 -6 P CB 0.084 31.502 31.700 -0.471 0.000 0.936 -5 Y N -0.128 119.757 120.300 -0.690 0.000 2.549 -5 Y HA 0.686 5.236 4.550 -0.000 0.000 0.339 -5 Y C 1.126 176.436 175.900 -0.983 0.000 1.053 -5 Y CA -0.441 56.981 58.100 -1.130 0.000 1.105 -5 Y CB 1.824 39.740 38.460 -0.907 0.000 1.258 -5 Y HN -0.148 nan 8.280 nan 0.000 0.478 -4 G N -0.136 108.079 108.800 -0.975 0.000 2.708 -4 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 -4 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 -4 G C -2.180 172.747 174.900 0.045 0.000 1.416 -4 G CA -0.667 44.290 45.100 -0.239 0.000 0.829 -4 G HN 0.407 nan 8.290 nan 0.000 0.480 -3 D N -0.880 119.605 120.400 0.141 0.000 2.542 -3 D HA 0.275 4.915 4.640 -0.000 0.000 0.252 -3 D C -0.228 176.184 176.300 0.186 0.000 1.222 -3 D CA -0.598 53.523 54.000 0.201 0.000 0.895 -3 D CB 1.283 42.163 40.800 0.135 0.000 1.207 -3 D HN 0.209 nan 8.370 nan 0.000 0.558 -2 N N 1.953 120.781 118.700 0.214 0.000 2.313 -2 N HA 0.384 5.124 4.740 -0.000 0.000 0.207 -2 N C 0.777 176.354 175.510 0.111 0.000 1.141 -2 N CA 0.226 53.366 53.050 0.150 0.000 0.830 -2 N CB 0.813 39.383 38.487 0.139 0.000 1.008 -2 N HN 0.651 nan 8.380 nan 0.000 0.481 2 T N 0.654 115.238 114.554 0.051 0.000 2.993 2 T HA 0.653 5.003 4.350 -0.000 0.000 0.312 2 T C -0.219 174.589 174.700 0.181 0.000 1.115 2 T CA -0.392 61.733 62.100 0.041 0.000 1.027 2 T CB 1.328 70.163 68.868 -0.055 0.000 1.116 2 T HN 1.074 nan 8.240 nan 0.000 0.464 3 I N 0.477 121.110 120.570 0.106 0.000 2.892 3 I HA 0.962 5.132 4.170 -0.000 0.000 0.306 3 I C -1.832 174.369 176.117 0.141 0.000 1.078 3 I CA -1.554 59.832 61.300 0.143 0.000 1.032 3 I CB 2.219 40.227 38.000 0.013 0.000 1.229 3 I HN 0.516 nan 8.210 nan 0.000 0.435 4 L N 2.935 124.268 121.223 0.184 0.000 2.543 4 L HA 0.870 5.210 4.340 -0.000 0.000 0.265 4 L C -0.833 176.102 176.870 0.107 0.000 0.945 4 L CA 0.082 55.011 54.840 0.149 0.000 0.869 4 L CB 1.867 44.093 42.059 0.278 0.000 1.294 4 L HN 0.900 nan 8.230 nan 0.000 0.405 5 G N 5.415 114.253 108.800 0.063 0.000 2.530 5 G HA2 0.727 4.687 3.960 -0.000 0.000 0.316 5 G HA3 0.727 4.687 3.960 -0.000 0.000 0.316 5 G C -1.347 173.580 174.900 0.045 0.000 1.298 5 G CA -0.422 44.712 45.100 0.057 0.000 0.948 5 G HN 0.590 nan 8.290 nan 0.000 0.486 6 I N 1.479 122.081 120.570 0.054 0.000 2.534 6 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 6 I C 0.193 176.298 176.117 -0.019 0.000 1.077 6 I CA -0.978 60.342 61.300 0.032 0.000 1.051 6 I CB 2.336 40.381 38.000 0.075 0.000 1.234 6 I HN 0.576 nan 8.210 nan 0.000 0.425 7 A N 4.712 127.477 122.820 -0.092 0.000 2.289 7 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 7 A C 0.288 177.616 177.584 -0.428 0.000 1.208 7 A CA -0.234 51.661 52.037 -0.237 0.000 0.845 7 A CB 0.655 19.528 19.000 -0.212 0.000 1.125 7 A HN 0.840 nan 8.150 nan 0.000 0.517 8 G N 0.179 108.413 108.800 -0.943 0.000 2.557 8 G HA2 0.409 4.369 3.960 -0.000 0.000 0.302 8 G HA3 0.409 4.369 3.960 -0.000 0.000 0.302 8 G C 0.638 174.920 174.900 -1.031 0.000 1.311 8 G CA 0.146 44.386 45.100 -1.433 0.000 1.030 8 G HN 0.814 nan 8.290 nan 0.000 0.509 9 E N -0.663 119.107 120.200 -0.717 0.000 2.038 9 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 9 E C 0.694 177.147 176.600 -0.245 0.000 1.000 9 E CA 1.721 57.865 56.400 -0.426 0.000 0.803 9 E CB 0.103 29.700 29.700 -0.172 0.000 0.750 9 E HN 0.519 nan 8.360 nan 0.000 0.448 10 D N -1.109 119.250 120.400 -0.067 0.000 2.720 10 D HA 0.128 4.768 4.640 -0.000 0.000 0.285 10 D C -0.238 176.165 176.300 0.171 0.000 1.359 10 D CA -0.432 53.593 54.000 0.043 0.000 0.818 10 D CB -0.472 40.385 40.800 0.095 0.000 1.108 10 D HN 0.172 nan 8.370 nan 0.000 0.474 11 F N -1.493 118.442 119.950 -0.025 0.000 2.779 11 F HA 0.861 5.388 4.527 -0.000 0.000 0.316 11 F C -2.080 173.720 175.800 -0.000 0.000 1.164 11 F CA -1.533 56.467 58.000 -0.001 0.000 0.924 11 F CB 1.111 40.120 39.000 0.015 0.000 1.348 11 F HN 0.033 nan 8.300 nan 0.000 0.467 12 A N 0.840 123.749 122.820 0.148 0.000 2.589 12 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 12 A C -1.598 176.104 177.584 0.196 0.000 1.062 12 A CA -0.253 51.808 52.037 0.041 0.000 0.686 12 A CB 1.363 20.360 19.000 -0.004 0.000 1.282 12 A HN 2.231 nan 8.150 nan 0.000 0.404 13 V N -0.380 119.635 119.914 0.168 0.000 2.914 13 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 13 V C -0.929 175.226 176.094 0.103 0.000 1.084 13 V CA -0.835 61.559 62.300 0.157 0.000 0.963 13 V CB 1.861 33.798 31.823 0.190 0.000 1.025 13 V HN 1.057 nan 8.190 nan 0.000 0.432 14 L N 3.674 124.944 121.223 0.078 0.000 2.457 14 L HA 0.861 5.201 4.340 -0.000 0.000 0.266 14 L C -0.098 176.787 176.870 0.026 0.000 0.979 14 L CA -0.366 54.506 54.840 0.054 0.000 0.857 14 L CB 1.299 43.384 42.059 0.043 0.000 1.213 14 L HN 1.142 nan 8.230 nan 0.000 0.418 15 A N 3.035 125.873 122.820 0.030 0.000 2.330 15 A HA 0.991 5.311 4.320 -0.000 0.000 0.329 15 A C -0.297 177.243 177.584 -0.074 0.000 1.135 15 A CA -0.209 51.794 52.037 -0.057 0.000 0.817 15 A CB 1.876 20.823 19.000 -0.087 0.000 1.269 15 A HN 0.755 nan 8.150 nan 0.000 0.469 16 G N 0.623 109.291 108.800 -0.220 0.000 2.720 16 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 16 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 16 G C -1.342 173.417 174.900 -0.235 0.000 1.437 16 G CA -0.384 44.638 45.100 -0.130 0.000 0.886 16 G HN 0.905 nan 8.290 nan 0.000 0.509 17 D N -0.595 119.773 120.400 -0.054 0.000 2.377 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 17 D C 0.523 176.816 176.300 -0.013 0.000 1.196 17 D CA -0.191 53.793 54.000 -0.027 0.000 0.962 17 D CB 1.300 42.195 40.800 0.158 0.000 1.127 17 D HN 0.150 nan 8.370 nan 0.000 0.471 18 T N -1.234 113.341 114.554 0.037 0.000 3.054 18 T HA 0.064 4.414 4.350 -0.000 0.000 0.255 18 T C 0.851 175.570 174.700 0.031 0.000 1.035 18 T CA -0.337 61.777 62.100 0.023 0.000 0.941 18 T CB -0.034 68.949 68.868 0.191 0.000 1.026 18 T HN 0.294 nan 8.240 nan 0.000 0.533 19 R N 2.722 123.260 120.500 0.063 0.000 2.390 19 R HA 0.255 4.595 4.340 -0.000 0.000 0.291 19 R C -0.621 175.711 176.300 0.052 0.000 1.070 19 R CA -0.262 55.881 56.100 0.071 0.000 1.014 19 R CB 0.370 30.726 30.300 0.092 0.000 1.007 19 R HN 0.048 nan 8.270 nan 0.000 0.466 20 N N 4.908 123.640 118.700 0.053 0.000 2.399 20 N HA 0.283 5.023 4.740 -0.000 0.000 0.280 20 N C -1.172 174.379 175.510 0.069 0.000 1.008 20 N CA -0.532 52.550 53.050 0.053 0.000 0.894 20 N CB 1.183 39.692 38.487 0.037 0.000 1.273 20 N HN 0.580 nan 8.380 nan 0.000 0.486 21 I N -0.447 120.170 120.570 0.078 0.000 3.108 21 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 21 I C -0.580 175.585 176.117 0.080 0.000 1.095 21 I CA -0.490 60.859 61.300 0.082 0.000 1.000 21 I CB 2.248 40.301 38.000 0.088 0.000 1.229 21 I HN 0.203 nan 8.210 nan 0.000 0.454 22 T N 2.635 117.231 114.554 0.070 0.000 3.170 22 T HA 0.364 4.714 4.350 -0.000 0.000 0.315 22 T C -0.664 174.052 174.700 0.025 0.000 0.967 22 T CA -0.128 62.006 62.100 0.058 0.000 1.024 22 T CB 0.452 69.362 68.868 0.070 0.000 1.018 22 T HN 0.911 nan 8.240 nan 0.000 0.449 23 D N 1.496 121.875 120.400 -0.036 0.000 4.134 23 D HA -0.228 4.412 4.640 -0.000 0.000 0.141 23 D C 0.391 176.575 176.300 -0.192 0.000 0.779 23 D CA 1.759 55.661 54.000 -0.164 0.000 1.126 23 D CB -0.715 40.027 40.800 -0.096 0.000 0.523 23 D HN 0.640 nan 8.370 nan 0.000 0.513 24 Y N 0.954 121.282 120.300 0.046 0.000 2.485 24 Y HA 0.374 4.924 4.550 -0.000 0.000 0.260 24 Y C 0.751 176.678 175.900 0.046 0.000 1.173 24 Y CA 0.227 58.353 58.100 0.043 0.000 1.252 24 Y CB 0.668 39.148 38.460 0.033 0.000 1.123 24 Y HN -0.081 nan 8.280 nan 0.000 0.524 25 S N 0.225 116.025 115.700 0.167 0.000 2.593 25 S HA 0.554 5.024 4.470 -0.000 0.000 0.297 25 S C -0.323 174.339 174.600 0.104 0.000 1.112 25 S CA -0.644 57.631 58.200 0.125 0.000 1.043 25 S CB 1.549 64.809 63.200 0.101 0.000 1.054 25 S HN 0.021 nan 8.310 nan 0.000 0.516 26 I N 2.735 123.361 120.570 0.093 0.000 2.331 26 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 26 I C 0.568 176.731 176.117 0.076 0.000 0.998 26 I CA -0.483 60.869 61.300 0.086 0.000 1.267 26 I CB 1.145 39.196 38.000 0.085 0.000 1.386 26 I HN 0.583 nan 8.210 nan 0.000 0.476 27 N N 2.742 121.485 118.700 0.072 0.000 2.336 27 N HA 0.019 4.759 4.740 -0.000 0.000 0.177 27 N C 0.257 175.803 175.510 0.061 0.000 1.018 27 N CA 0.530 53.619 53.050 0.064 0.000 0.878 27 N CB 0.486 39.011 38.487 0.063 0.000 0.997 27 N HN 0.556 nan 8.380 nan 0.000 0.433 28 S N -0.972 114.766 115.700 0.063 0.000 2.537 28 S HA 0.390 4.860 4.470 -0.000 0.000 0.271 28 S C -0.107 174.542 174.600 0.081 0.000 1.148 28 S CA -0.686 57.553 58.200 0.066 0.000 0.868 28 S CB 1.283 64.511 63.200 0.047 0.000 1.115 28 S HN 0.039 nan 8.310 nan 0.000 0.461 29 R N 1.371 121.937 120.500 0.110 0.000 2.290 29 R HA 0.147 4.486 4.340 -0.000 0.000 0.197 29 R C -0.640 175.787 176.300 0.211 0.000 0.913 29 R CA 0.357 56.541 56.100 0.142 0.000 1.040 29 R CB 0.320 30.705 30.300 0.141 0.000 0.992 29 R HN 0.602 nan 8.270 nan 0.000 0.500 30 Y N 1.199 121.525 120.300 0.044 0.000 2.541 30 Y HA 0.268 4.817 4.550 -0.000 0.000 0.350 30 Y C -1.437 174.467 175.900 0.007 0.000 1.075 30 Y CA -1.262 56.852 58.100 0.023 0.000 1.302 30 Y CB 0.912 39.357 38.460 -0.025 0.000 1.094 30 Y HN -0.181 nan 8.280 nan 0.000 0.579 31 E N 6.732 126.701 120.200 -0.384 0.000 2.402 31 E HA 0.476 4.826 4.350 -0.000 0.000 0.244 31 E C -2.938 173.428 176.600 -0.390 0.000 0.945 31 E CA -2.536 53.678 56.400 -0.309 0.000 0.774 31 E CB 1.180 30.817 29.700 -0.105 0.000 1.296 31 E HN 0.272 nan 8.360 nan 0.000 0.414 32 P HA 0.016 nan 4.420 nan 0.000 0.263 32 P C -0.248 176.761 177.300 -0.484 0.000 1.175 32 P CA 0.257 63.049 63.100 -0.513 0.000 0.761 32 P CB 0.814 32.252 31.700 -0.438 0.000 0.794 33 K N 1.656 121.731 120.400 -0.541 0.000 2.464 33 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 33 K C -0.419 175.791 176.600 -0.649 0.000 1.186 33 K CA 0.167 56.182 56.287 -0.452 0.000 0.990 33 K CB 0.752 33.139 32.500 -0.188 0.000 1.003 33 K HN 0.183 nan 8.250 nan 0.000 0.562 34 V N 2.465 121.930 119.914 -0.749 0.000 2.459 34 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 34 V C -0.972 174.733 176.094 -0.648 0.000 1.029 34 V CA -0.684 61.327 62.300 -0.481 0.000 0.874 34 V CB 1.078 32.768 31.823 -0.223 0.000 0.985 34 V HN 0.022 nan 8.190 nan 0.000 0.438 35 F N 1.564 121.511 119.950 -0.005 0.000 2.563 35 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 35 F C 0.017 175.830 175.800 0.023 0.000 1.076 35 F CA -0.992 57.010 58.000 0.004 0.000 0.921 35 F CB 1.517 40.516 39.000 -0.002 0.000 1.209 35 F HN 0.406 nan 8.300 nan 0.000 0.462 36 D N 0.954 121.486 120.400 0.220 0.000 2.316 36 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 36 D C 0.059 176.438 176.300 0.132 0.000 1.171 36 D CA -0.162 53.922 54.000 0.139 0.000 0.856 36 D CB 1.114 41.972 40.800 0.097 0.000 1.090 36 D HN 0.581 nan 8.370 nan 0.000 0.476 37 C N 3.481 122.861 119.300 0.132 0.000 2.754 37 C HA 0.606 5.066 4.460 -0.000 0.000 0.276 37 C C 1.124 176.128 174.990 0.023 0.000 1.264 37 C CA 0.243 59.319 59.018 0.096 0.000 1.700 37 C CB -1.358 26.520 27.740 0.230 0.000 1.885 37 C HN 0.879 nan 8.230 nan 0.000 0.607 38 G N 0.996 109.822 108.800 0.043 0.000 2.730 38 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 38 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 38 G C -0.323 174.607 174.900 0.051 0.000 1.343 38 G CA -0.099 45.020 45.100 0.031 0.000 0.826 38 G HN 0.207 nan 8.290 nan 0.000 0.582 39 D N -0.316 120.126 120.400 0.070 0.000 3.012 39 D HA -0.202 4.438 4.640 -0.000 0.000 0.222 39 D C 0.871 177.212 176.300 0.069 0.000 1.167 39 D CA 2.133 56.181 54.000 0.080 0.000 0.854 39 D CB -1.314 39.541 40.800 0.092 0.000 1.107 39 D HN 1.380 nan 8.370 nan 0.000 0.421 40 N N -1.186 117.553 118.700 0.066 0.000 2.780 40 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 40 N C -0.846 174.712 175.510 0.080 0.000 1.102 40 N CA 0.745 53.835 53.050 0.067 0.000 0.697 40 N CB -0.785 37.738 38.487 0.060 0.000 1.028 40 N HN 0.418 nan 8.380 nan 0.000 0.554 41 I N 1.139 121.767 120.570 0.095 0.000 2.436 41 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 41 I C 0.319 176.510 176.117 0.124 0.000 1.010 41 I CA -1.015 60.354 61.300 0.115 0.000 1.098 41 I CB 1.855 39.955 38.000 0.166 0.000 1.266 41 I HN -0.143 nan 8.210 nan 0.000 0.434 42 V N 4.021 123.997 119.914 0.103 0.000 2.667 42 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 42 V C -0.450 175.691 176.094 0.079 0.000 1.048 42 V CA -0.644 61.716 62.300 0.100 0.000 0.928 42 V CB 1.903 33.773 31.823 0.078 0.000 1.004 42 V HN 0.882 nan 8.190 nan 0.000 0.444 43 M N 3.143 122.798 119.600 0.092 0.000 2.520 43 M HA 0.753 5.233 4.480 -0.000 0.000 0.283 43 M C -1.369 174.980 176.300 0.082 0.000 1.237 43 M CA -0.225 55.101 55.300 0.044 0.000 0.885 43 M CB 2.393 34.981 32.600 -0.020 0.000 1.727 43 M HN 0.955 nan 8.290 nan 0.000 0.468 44 S N 2.143 117.864 115.700 0.034 0.000 2.614 44 S HA 0.847 5.317 4.470 -0.000 0.000 0.275 44 S C -1.601 173.007 174.600 0.013 0.000 1.161 44 S CA -0.372 57.851 58.200 0.037 0.000 0.969 44 S CB 1.699 64.891 63.200 -0.013 0.000 1.059 44 S HN 0.884 nan 8.310 nan 0.000 0.482 45 A N 4.796 127.633 122.820 0.027 0.000 2.399 45 A HA 0.503 4.823 4.320 -0.000 0.000 0.327 45 A C -0.198 177.406 177.584 0.035 0.000 1.367 45 A CA -0.711 51.326 52.037 -0.001 0.000 0.842 45 A CB 0.133 19.095 19.000 -0.064 0.000 1.142 45 A HN 0.787 nan 8.150 nan 0.000 0.495 46 N N 2.032 120.756 118.700 0.041 0.000 2.456 46 N HA 0.601 5.341 4.740 -0.000 0.000 0.288 46 N C 0.574 176.142 175.510 0.096 0.000 1.059 46 N CA 1.041 54.122 53.050 0.053 0.000 0.946 46 N CB 1.497 39.992 38.487 0.013 0.000 1.150 46 N HN 0.792 nan 8.380 nan 0.000 0.479 47 G N 2.808 111.687 108.800 0.131 0.000 2.104 47 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.055 47 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.055 47 G C -1.357 173.739 174.900 0.327 0.000 0.815 47 G CA -0.626 44.600 45.100 0.210 0.000 1.125 47 G HN 0.470 nan 8.290 nan 0.000 0.379 48 F N 3.856 123.960 119.950 0.258 0.000 2.404 48 F HA 0.702 5.229 4.527 -0.000 0.000 0.359 48 F C 1.447 177.351 175.800 0.172 0.000 1.134 48 F CA -0.492 57.649 58.000 0.236 0.000 1.160 48 F CB 0.996 40.191 39.000 0.326 0.000 1.186 48 F HN 0.723 nan 8.300 nan 0.000 0.526 49 A N 5.475 128.256 122.820 -0.065 0.000 1.978 49 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 49 A C 2.283 179.652 177.584 -0.358 0.000 1.170 49 A CA 1.824 53.767 52.037 -0.157 0.000 0.636 49 A CB -1.107 17.861 19.000 -0.054 0.000 0.810 49 A HN 0.942 nan 8.150 nan 0.000 0.448 50 A N -0.347 121.977 122.820 -0.827 0.000 1.930 50 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 50 A C 1.785 179.129 177.584 -0.400 0.000 1.175 50 A CA 1.828 53.483 52.037 -0.638 0.000 0.627 50 A CB -0.417 18.125 19.000 -0.763 0.000 0.815 50 A HN 0.444 nan 8.150 nan 0.000 0.443 51 D N -0.549 119.610 120.400 -0.402 0.000 2.162 51 D HA -0.003 4.637 4.640 -0.000 0.000 0.203 51 D C 2.110 178.385 176.300 -0.041 0.000 0.967 51 D CA 1.227 55.263 54.000 0.060 0.000 0.840 51 D CB -0.574 40.478 40.800 0.420 0.000 0.972 51 D HN 0.397 nan 8.370 nan 0.000 0.482 52 G N 0.882 109.640 108.800 -0.070 0.000 2.421 52 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 52 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 52 G C 1.378 176.216 174.900 -0.103 0.000 1.171 52 G CA 0.787 45.847 45.100 -0.065 0.000 0.775 52 G HN 0.120 nan 8.290 nan 0.000 0.543 53 D N 0.934 121.270 120.400 -0.106 0.000 2.104 53 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 53 D C 2.849 179.062 176.300 -0.146 0.000 0.994 53 D CA 1.396 55.320 54.000 -0.126 0.000 0.830 53 D CB -0.538 40.194 40.800 -0.112 0.000 0.959 53 D HN 0.281 nan 8.370 nan 0.000 0.452 54 A N 0.457 123.205 122.820 -0.120 0.000 1.883 54 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 54 A C 2.197 179.673 177.584 -0.181 0.000 1.186 54 A CA 1.263 53.247 52.037 -0.087 0.000 0.624 54 A CB -0.858 18.166 19.000 0.040 0.000 0.822 54 A HN 0.270 nan 8.150 nan 0.000 0.444 55 L N -0.180 120.821 121.223 -0.371 0.000 2.046 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 55 L C 2.396 179.119 176.870 -0.244 0.000 1.077 55 L CA 1.865 56.402 54.840 -0.506 0.000 0.747 55 L CB -0.401 41.227 42.059 -0.718 0.000 0.896 55 L HN 0.154 nan 8.230 nan 0.000 0.432 56 V N -0.401 119.398 119.914 -0.193 0.000 2.358 56 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 56 V C 2.637 178.660 176.094 -0.117 0.000 1.047 56 V CA 2.008 64.231 62.300 -0.127 0.000 1.035 56 V CB -0.619 31.088 31.823 -0.193 0.000 0.658 56 V HN 0.468 nan 8.190 nan 0.000 0.452 57 K N -0.194 120.114 120.400 -0.154 0.000 2.057 57 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 57 K C 2.431 178.988 176.600 -0.070 0.000 1.049 57 K CA 1.502 57.714 56.287 -0.124 0.000 0.931 57 K CB -0.111 32.324 32.500 -0.110 0.000 0.714 57 K HN 0.319 nan 8.250 nan 0.000 0.440 58 R N -0.710 119.759 120.500 -0.053 0.000 2.096 58 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 58 R C 2.187 178.490 176.300 0.005 0.000 1.127 58 R CA 1.530 57.620 56.100 -0.017 0.000 0.968 58 R CB -0.277 30.015 30.300 -0.012 0.000 0.861 58 R HN 0.212 nan 8.270 nan 0.000 0.440 59 F N 1.726 121.594 119.950 -0.136 0.000 2.163 59 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 59 F C 1.800 177.533 175.800 -0.111 0.000 1.094 59 F CA 1.379 59.299 58.000 -0.135 0.000 1.290 59 F CB 0.023 38.917 39.000 -0.177 0.000 1.017 59 F HN -0.225 nan 8.300 nan 0.000 0.483 60 K N 0.130 120.387 120.400 -0.239 0.000 2.103 60 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 60 K C 2.089 178.520 176.600 -0.281 0.000 1.048 60 K CA 1.470 57.575 56.287 -0.303 0.000 0.930 60 K CB -0.463 31.944 32.500 -0.155 0.000 0.716 60 K HN 0.400 nan 8.250 nan 0.000 0.444 61 N N 0.098 118.703 118.700 -0.159 0.000 2.270 61 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 61 N C 1.770 177.281 175.510 0.001 0.000 1.016 61 N CA 0.666 53.698 53.050 -0.030 0.000 0.870 61 N CB 0.132 38.653 38.487 0.057 0.000 0.979 61 N HN -0.002 nan 8.380 nan 0.000 0.431 62 S N -0.048 115.573 115.700 -0.133 0.000 2.382 62 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 62 S C 1.996 176.475 174.600 -0.202 0.000 1.027 62 S CA 0.638 58.774 58.200 -0.107 0.000 0.991 62 S CB -0.073 63.035 63.200 -0.155 0.000 0.823 62 S HN 0.155 nan 8.310 nan 0.000 0.469 63 V N 1.805 121.426 119.914 -0.488 0.000 2.343 63 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 63 V C 2.427 178.193 176.094 -0.547 0.000 1.051 63 V CA 2.001 63.963 62.300 -0.565 0.000 1.036 63 V CB -0.573 30.862 31.823 -0.647 0.000 0.654 63 V HN 0.480 nan 8.190 nan 0.000 0.451 64 K N -1.123 119.033 120.400 -0.407 0.000 2.032 64 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 64 K C 1.982 178.219 176.600 -0.604 0.000 1.048 64 K CA 2.212 58.190 56.287 -0.514 0.000 0.927 64 K CB -0.275 31.959 32.500 -0.443 0.000 0.712 64 K HN 0.530 nan 8.250 nan 0.000 0.441 65 W N -0.247 120.937 121.300 -0.194 0.000 2.467 65 W HA -0.094 4.566 4.660 -0.000 0.000 0.275 65 W C 2.037 178.619 176.519 0.105 0.000 1.239 65 W CA 0.614 57.983 57.345 0.041 0.000 1.266 65 W CB -0.320 29.197 29.460 0.096 0.000 1.112 65 W HN 0.205 nan 8.180 nan 0.000 0.576 66 Y N 0.361 120.717 120.300 0.093 0.000 2.181 66 Y HA -0.328 4.222 4.550 -0.000 0.000 0.288 66 Y C 2.614 178.645 175.900 0.218 0.000 1.146 66 Y CA 2.269 60.463 58.100 0.157 0.000 1.164 66 Y CB -0.780 37.635 38.460 -0.075 0.000 0.982 66 Y HN -0.075 nan 8.280 nan 0.000 0.515 67 H N -1.003 118.118 119.070 0.085 0.000 2.321 67 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 67 H C 2.185 177.513 175.328 -0.001 0.000 1.087 67 H CA 1.712 57.738 56.048 -0.036 0.000 1.319 67 H CB -1.023 28.644 29.762 -0.158 0.000 1.379 67 H HN 0.315 nan 8.280 nan 0.000 0.501 68 F N 1.607 121.565 119.950 0.014 0.000 2.043 68 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 68 F C 2.160 177.919 175.800 -0.069 0.000 1.121 68 F CA 1.362 59.301 58.000 -0.102 0.000 1.199 68 F CB -0.719 38.100 39.000 -0.301 0.000 0.968 68 F HN 0.149 nan 8.300 nan 0.000 0.478 69 D N -1.774 118.736 120.400 0.182 0.000 2.348 69 D HA -0.082 4.558 4.640 -0.000 0.000 0.216 69 D C 0.449 176.407 176.300 -0.571 0.000 0.970 69 D CA 1.063 54.975 54.000 -0.146 0.000 0.889 69 D CB -0.336 40.380 40.800 -0.141 0.000 0.912 69 D HN 0.426 nan 8.370 nan 0.000 0.524 70 H N -0.335 118.672 119.070 -0.105 0.000 2.674 70 H HA 0.212 4.768 4.556 -0.000 0.000 0.235 70 H C -0.483 174.776 175.328 -0.116 0.000 1.330 70 H CA -0.485 55.450 56.048 -0.189 0.000 1.052 70 H CB -0.550 28.930 29.762 -0.470 0.000 1.954 70 H HN -0.074 nan 8.280 nan 0.000 0.566 71 N N 2.399 121.100 118.700 0.001 0.000 2.669 71 N HA -0.263 4.477 4.740 -0.000 0.000 0.266 71 N C -0.822 174.692 175.510 0.007 0.000 1.024 71 N CA 0.423 53.479 53.050 0.010 0.000 0.766 71 N CB -0.510 37.978 38.487 0.002 0.000 0.898 71 N HN 0.581 nan 8.380 nan 0.000 0.548 72 D N -0.985 119.422 120.400 0.011 0.000 2.955 72 D HA -0.231 4.409 4.640 -0.000 0.000 0.226 72 D C 0.289 176.558 176.300 -0.051 0.000 1.178 72 D CA 1.305 55.254 54.000 -0.085 0.000 0.808 72 D CB -0.570 40.149 40.800 -0.134 0.000 1.099 72 D HN 0.656 nan 8.370 nan 0.000 0.421 73 K N 0.906 121.349 120.400 0.072 0.000 2.382 73 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 73 K C 0.462 177.263 176.600 0.336 0.000 1.009 73 K CA -0.143 56.228 56.287 0.139 0.000 0.970 73 K CB 0.626 33.187 32.500 0.101 0.000 0.934 73 K HN -0.026 nan 8.250 nan 0.000 0.479 74 K N 4.412 124.954 120.400 0.237 0.000 2.322 74 K HA 0.050 4.370 4.320 -0.000 0.000 0.283 74 K C -0.573 176.178 176.600 0.252 0.000 1.042 74 K CA -0.538 55.899 56.287 0.250 0.000 0.958 74 K CB 0.499 33.070 32.500 0.119 0.000 0.984 74 K HN 0.371 nan 8.250 nan 0.000 0.473 75 L N 5.016 126.326 121.223 0.145 0.000 2.325 75 L HA 0.094 4.434 4.340 -0.000 0.000 0.284 75 L C -0.342 176.480 176.870 -0.081 0.000 1.089 75 L CA 0.463 55.188 54.840 -0.192 0.000 0.836 75 L CB 0.418 42.205 42.059 -0.453 0.000 1.184 75 L HN 0.671 nan 8.230 nan 0.000 0.444 76 S N 3.749 119.411 115.700 -0.064 0.000 2.576 76 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 76 S C 1.361 175.932 174.600 -0.050 0.000 1.339 76 S CA -0.583 57.605 58.200 -0.021 0.000 1.039 76 S CB 0.749 63.951 63.200 0.004 0.000 0.902 76 S HN 0.658 nan 8.310 nan 0.000 0.516 77 I N 2.227 122.788 120.570 -0.016 0.000 2.248 77 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 77 I C 2.284 178.250 176.117 -0.251 0.000 1.107 77 I CA 1.847 63.112 61.300 -0.058 0.000 1.373 77 I CB -0.603 37.436 38.000 0.065 0.000 1.055 77 I HN 0.916 nan 8.210 nan 0.000 0.418 78 N N -0.780 117.828 118.700 -0.153 0.000 2.331 78 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 78 N C 1.650 177.052 175.510 -0.181 0.000 1.019 78 N CA 1.567 54.497 53.050 -0.201 0.000 0.881 78 N CB -0.591 37.926 38.487 0.050 0.000 0.972 78 N HN 0.298 nan 8.380 nan 0.000 0.435 79 S N 0.742 116.363 115.700 -0.132 0.000 2.395 79 S HA 0.192 4.662 4.470 -0.000 0.000 0.225 79 S C 2.202 176.712 174.600 -0.151 0.000 1.027 79 S CA 0.613 58.737 58.200 -0.128 0.000 0.965 79 S CB -0.199 62.912 63.200 -0.148 0.000 0.812 79 S HN 0.618 nan 8.310 nan 0.000 0.482 80 A N 1.892 124.625 122.820 -0.144 0.000 1.902 80 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 80 A C 2.334 179.806 177.584 -0.187 0.000 1.181 80 A CA 1.653 53.673 52.037 -0.029 0.000 0.623 80 A CB -1.120 17.914 19.000 0.057 0.000 0.818 80 A HN 0.488 nan 8.150 nan 0.000 0.443 81 A N 0.022 122.644 122.820 -0.330 0.000 1.851 81 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 81 A C 2.192 179.489 177.584 -0.479 0.000 1.195 81 A CA 2.354 54.163 52.037 -0.380 0.000 0.622 81 A CB -0.558 17.955 19.000 -0.811 0.000 0.831 81 A HN 0.470 nan 8.150 nan 0.000 0.444 82 R N 0.679 120.936 120.500 -0.404 0.000 2.103 82 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 82 R C 2.037 178.331 176.300 -0.009 0.000 1.142 82 R CA 2.221 58.201 56.100 -0.200 0.000 0.960 82 R CB -1.015 29.303 30.300 0.029 0.000 0.858 82 R HN 0.771 nan 8.270 nan 0.000 0.439 83 N N -0.245 118.445 118.700 -0.015 0.000 2.104 83 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 83 N C 1.716 177.249 175.510 0.039 0.000 1.024 83 N CA 1.617 54.704 53.050 0.062 0.000 0.853 83 N CB -0.060 38.460 38.487 0.054 0.000 1.008 83 N HN 0.314 nan 8.380 nan 0.000 0.424 84 I N 0.914 121.403 120.570 -0.136 0.000 2.394 84 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 84 I C 2.714 178.707 176.117 -0.207 0.000 1.136 84 I CA 0.837 61.941 61.300 -0.327 0.000 1.425 84 I CB -0.389 37.091 38.000 -0.866 0.000 1.079 84 I HN 0.369 nan 8.210 nan 0.000 0.425 85 Q N 0.809 120.554 119.800 -0.092 0.000 2.061 85 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 85 Q C 2.103 178.087 176.000 -0.026 0.000 0.984 85 Q CA 2.038 57.845 55.803 0.007 0.000 0.846 85 Q CB -0.109 28.612 28.738 -0.029 0.000 0.902 85 Q HN 0.547 nan 8.270 nan 0.000 0.421 86 H N -0.079 119.022 119.070 0.052 0.000 2.423 86 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 86 H C 1.909 177.301 175.328 0.106 0.000 1.075 86 H CA 1.605 57.707 56.048 0.091 0.000 1.342 86 H CB 0.028 29.826 29.762 0.060 0.000 1.395 86 H HN 0.227 nan 8.280 nan 0.000 0.530 87 L N -0.344 120.969 121.223 0.149 0.000 2.027 87 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 87 L C 2.126 179.110 176.870 0.191 0.000 1.074 87 L CA 1.010 55.931 54.840 0.134 0.000 0.745 87 L CB -0.447 41.635 42.059 0.038 0.000 0.898 87 L HN 0.255 nan 8.230 nan 0.000 0.433 88 L N -1.551 119.750 121.223 0.129 0.000 1.994 88 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 88 L C 2.562 179.519 176.870 0.145 0.000 1.071 88 L CA 1.446 56.401 54.840 0.192 0.000 0.745 88 L CB -0.597 41.529 42.059 0.111 0.000 0.892 88 L HN 0.168 nan 8.230 nan 0.000 0.431 89 Y N 0.722 121.030 120.300 0.014 0.000 2.497 89 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 89 Y C 2.233 178.108 175.900 -0.043 0.000 1.137 89 Y CA 0.954 59.027 58.100 -0.046 0.000 1.285 89 Y CB -0.285 38.122 38.460 -0.088 0.000 0.991 89 Y HN 0.102 nan 8.280 nan 0.000 0.556 90 G N -0.421 108.444 108.800 0.108 0.000 2.448 90 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 90 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 90 G C 1.316 176.188 174.900 -0.047 0.000 1.127 90 G CA 0.442 45.586 45.100 0.075 0.000 0.766 90 G HN 0.292 nan 8.290 nan 0.000 0.552 91 K N -0.057 120.270 120.400 -0.123 0.000 2.814 91 K HA 0.215 4.535 4.320 -0.000 0.000 0.213 91 K C 1.749 178.185 176.600 -0.274 0.000 1.113 91 K CA -0.504 55.658 56.287 -0.208 0.000 1.145 91 K CB 0.567 32.815 32.500 -0.419 0.000 0.948 91 K HN 0.015 nan 8.250 nan 0.000 0.464 92 R N 0.277 120.455 120.500 -0.537 0.000 2.139 92 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 92 R C 0.504 176.343 176.300 -0.769 0.000 1.145 92 R CA 1.760 57.330 56.100 -0.883 0.000 0.976 92 R CB -0.117 29.228 30.300 -1.592 0.000 0.866 92 R HN 0.116 nan 8.270 nan 0.000 0.449 93 F N -1.417 118.504 119.950 -0.048 0.000 2.639 93 F HA 0.338 4.865 4.527 -0.000 0.000 0.300 93 F C -0.055 175.822 175.800 0.128 0.000 1.109 93 F CA -0.327 57.685 58.000 0.019 0.000 1.335 93 F CB 0.470 39.471 39.000 0.002 0.000 1.014 93 F HN -0.117 nan 8.300 nan 0.000 0.537 94 F N 1.325 121.298 119.950 0.039 0.000 3.092 94 F HA 0.351 4.878 4.527 -0.000 0.000 0.431 94 F C -3.066 172.742 175.800 0.013 0.000 1.096 94 F CA -3.097 54.939 58.000 0.059 0.000 1.220 94 F CB -0.168 38.836 39.000 0.006 0.000 2.714 94 F HN -0.179 nan 8.300 nan 0.000 0.590 95 P HA -0.013 nan 4.420 nan 0.000 0.269 95 P C -0.982 176.430 177.300 0.186 0.000 1.211 95 P CA 0.544 63.723 63.100 0.132 0.000 0.781 95 P CB 0.396 32.185 31.700 0.149 0.000 0.877 96 Y N 0.527 120.926 120.300 0.164 0.000 2.452 96 Y HA 0.162 4.712 4.550 -0.000 0.000 0.348 96 Y C 0.524 176.577 175.900 0.255 0.000 0.985 96 Y CA 0.066 58.281 58.100 0.192 0.000 1.214 96 Y CB -0.270 38.233 38.460 0.071 0.000 1.136 96 Y HN 0.336 nan 8.280 nan 0.000 0.523 97 Y N 5.157 125.677 120.300 0.367 0.000 2.734 97 Y HA 0.377 4.927 4.550 -0.000 0.000 0.353 97 Y C -0.114 175.910 175.900 0.206 0.000 1.244 97 Y CA -0.517 57.684 58.100 0.168 0.000 1.950 97 Y CB -0.524 37.950 38.460 0.024 0.000 2.028 97 Y HN 0.310 nan 8.280 nan 0.000 0.421 98 V N -0.017 119.986 119.914 0.148 0.000 3.114 98 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 98 V C -1.296 174.857 176.094 0.098 0.000 1.168 98 V CA -1.078 61.291 62.300 0.114 0.000 1.015 98 V CB 1.978 33.870 31.823 0.115 0.000 1.050 98 V HN 0.378 nan 8.190 nan 0.000 0.433 99 H N 2.240 121.307 119.070 -0.004 0.000 2.638 99 H HA 0.678 5.234 4.556 -0.000 0.000 0.303 99 H C -0.287 175.071 175.328 0.049 0.000 1.034 99 H CA 0.465 56.526 56.048 0.021 0.000 1.225 99 H CB 1.000 30.761 29.762 -0.001 0.000 1.394 99 H HN 1.177 nan 8.280 nan 0.000 0.477 100 T N 4.895 119.660 114.554 0.353 0.000 2.907 100 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 100 T C -0.103 174.800 174.700 0.338 0.000 1.004 100 T CA -0.642 61.565 62.100 0.179 0.000 1.063 100 T CB 0.318 69.124 68.868 -0.104 0.000 0.992 100 T HN 0.535 nan 8.240 nan 0.000 0.483 101 I N 4.584 125.256 120.570 0.171 0.000 2.607 101 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 101 I C -0.511 175.686 176.117 0.133 0.000 1.129 101 I CA -1.218 60.203 61.300 0.203 0.000 1.042 101 I CB 2.149 40.191 38.000 0.070 0.000 1.242 101 I HN 0.735 nan 8.210 nan 0.000 0.421 102 I N 2.374 123.061 120.570 0.195 0.000 2.689 102 I HA 1.003 5.173 4.170 -0.000 0.000 0.299 102 I C -0.752 175.454 176.117 0.148 0.000 1.059 102 I CA -0.519 60.842 61.300 0.102 0.000 1.055 102 I CB 2.187 40.185 38.000 -0.003 0.000 1.243 102 I HN 0.588 nan 8.210 nan 0.000 0.425 103 A N 3.281 126.166 122.820 0.109 0.000 2.469 103 A HA 1.050 5.370 4.320 -0.000 0.000 0.299 103 A C -0.209 177.436 177.584 0.102 0.000 1.098 103 A CA -0.063 52.040 52.037 0.110 0.000 0.737 103 A CB 1.613 20.662 19.000 0.082 0.000 1.312 103 A HN 1.422 nan 8.150 nan 0.000 0.414 104 G N -0.794 108.064 108.800 0.096 0.000 2.441 104 G HA2 0.502 4.462 3.960 -0.000 0.000 0.225 104 G HA3 0.502 4.462 3.960 -0.000 0.000 0.225 104 G C -1.925 173.015 174.900 0.067 0.000 1.200 104 G CA -0.479 44.672 45.100 0.085 0.000 0.947 104 G HN 0.973 nan 8.290 nan 0.000 0.484 105 L N 1.645 122.907 121.223 0.064 0.000 2.381 105 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 105 L C -0.401 176.502 176.870 0.055 0.000 0.997 105 L CA -1.104 53.762 54.840 0.043 0.000 0.818 105 L CB 2.143 44.226 42.059 0.039 0.000 1.310 105 L HN 0.853 nan 8.230 nan 0.000 0.416 106 D N 0.407 120.835 120.400 0.046 0.000 2.398 106 D HA 0.015 4.655 4.640 -0.000 0.000 0.264 106 D C 0.586 176.910 176.300 0.040 0.000 1.263 106 D CA -0.253 53.783 54.000 0.059 0.000 1.037 106 D CB 0.565 41.400 40.800 0.058 0.000 1.101 106 D HN 0.548 nan 8.370 nan 0.000 0.551 107 E N -1.259 118.965 120.200 0.040 0.000 2.347 107 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 107 E C 0.376 176.989 176.600 0.021 0.000 1.008 107 E CA 0.705 57.124 56.400 0.032 0.000 0.852 107 E CB 0.039 29.760 29.700 0.034 0.000 0.783 107 E HN 0.373 nan 8.360 nan 0.000 0.505 108 D N -0.676 119.732 120.400 0.013 0.000 2.349 108 D HA 0.069 4.708 4.640 -0.000 0.000 0.214 108 D C 1.062 177.362 176.300 0.000 0.000 1.063 108 D CA 0.584 54.587 54.000 0.004 0.000 0.847 108 D CB 0.861 41.657 40.800 -0.006 0.000 0.933 108 D HN 0.250 nan 8.370 nan 0.000 0.513 109 G N 1.070 109.874 108.800 0.005 0.000 2.136 109 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 109 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 109 G C 0.245 175.137 174.900 -0.013 0.000 0.989 109 G CA -0.081 45.023 45.100 0.006 0.000 0.682 109 G HN 0.087 nan 8.290 nan 0.000 0.522 110 K N 0.657 121.035 120.400 -0.036 0.000 2.098 110 K HA 0.616 4.936 4.320 -0.000 0.000 0.261 110 K C 1.027 177.566 176.600 -0.102 0.000 0.987 110 K CA -0.094 56.141 56.287 -0.087 0.000 0.916 110 K CB 0.976 33.412 32.500 -0.106 0.000 1.039 110 K HN 0.431 nan 8.250 nan 0.000 0.455 111 G N 0.181 108.870 108.800 -0.184 0.000 2.491 111 G HA2 0.410 4.369 3.960 -0.000 0.000 0.238 111 G HA3 0.410 4.369 3.960 -0.000 0.000 0.238 111 G C -0.732 174.077 174.900 -0.152 0.000 1.277 111 G CA -0.174 44.811 45.100 -0.192 0.000 0.851 111 G HN 0.565 nan 8.290 nan 0.000 0.573 112 A N 0.978 123.753 122.820 -0.074 0.000 2.455 112 A HA 0.716 5.036 4.320 -0.000 0.000 0.300 112 A C -1.023 176.565 177.584 0.007 0.000 1.040 112 A CA -0.484 51.524 52.037 -0.049 0.000 0.697 112 A CB 2.120 21.163 19.000 0.071 0.000 1.265 112 A HN 1.138 nan 8.150 nan 0.000 0.407 113 V N 1.969 121.836 119.914 -0.077 0.000 2.709 113 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 113 V C -1.537 174.507 176.094 -0.083 0.000 1.062 113 V CA -0.434 61.867 62.300 0.002 0.000 0.901 113 V CB 1.754 33.557 31.823 -0.033 0.000 1.003 113 V HN 0.825 nan 8.190 nan 0.000 0.425 114 Y N 1.743 122.047 120.300 0.007 0.000 2.477 114 Y HA 0.672 5.222 4.550 -0.000 0.000 0.347 114 Y C 0.311 176.179 175.900 -0.054 0.000 0.981 114 Y CA -0.595 57.472 58.100 -0.055 0.000 1.033 114 Y CB 2.529 40.959 38.460 -0.051 0.000 1.245 114 Y HN 0.672 nan 8.280 nan 0.000 0.455 115 S N 2.229 117.913 115.700 -0.027 0.000 2.513 115 S HA 0.859 5.329 4.470 -0.000 0.000 0.299 115 S C -1.396 173.138 174.600 -0.110 0.000 1.087 115 S CA -0.647 57.613 58.200 0.101 0.000 1.012 115 S CB 1.126 64.454 63.200 0.214 0.000 1.044 115 S HN 0.325 nan 8.310 nan 0.000 0.485 116 F N 0.707 120.772 119.950 0.192 0.000 2.561 116 F HA 0.567 5.094 4.527 -0.000 0.000 0.321 116 F C 0.546 176.322 175.800 -0.040 0.000 1.065 116 F CA -1.045 57.017 58.000 0.103 0.000 0.934 116 F CB 1.087 40.131 39.000 0.073 0.000 1.215 116 F HN 0.527 nan 8.300 nan 0.000 0.471 117 D N 1.385 121.868 120.400 0.137 0.000 2.383 117 D HA 0.295 4.935 4.640 -0.000 0.000 0.248 117 D C -1.729 174.605 176.300 0.056 0.000 1.170 117 D CA -1.868 52.130 54.000 -0.003 0.000 0.977 117 D CB 1.190 42.012 40.800 0.037 0.000 1.120 117 D HN 0.144 nan 8.370 nan 0.000 0.481 118 P HA -0.055 nan 4.420 nan 0.000 0.226 118 P C 0.578 177.926 177.300 0.080 0.000 1.153 118 P CA 0.761 63.883 63.100 0.036 0.000 0.777 118 P CB 0.264 31.942 31.700 -0.037 0.000 0.794 119 V N -6.062 113.891 119.914 0.065 0.000 3.214 119 V HA 0.642 4.762 4.120 -0.000 0.000 0.330 119 V C 1.190 177.397 176.094 0.189 0.000 1.403 119 V CA 0.280 62.614 62.300 0.057 0.000 1.143 119 V CB -0.480 31.311 31.823 -0.053 0.000 1.098 119 V HN 0.238 nan 8.190 nan 0.000 0.463 120 G N 0.061 108.996 108.800 0.224 0.000 2.163 120 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.213 120 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.213 120 G C 0.264 175.363 174.900 0.332 0.000 0.991 120 G CA 0.217 45.503 45.100 0.310 0.000 0.653 120 G HN 0.994 nan 8.290 nan 0.000 0.518 121 S N 0.438 116.274 115.700 0.227 0.000 2.548 121 S HA 0.687 5.157 4.470 -0.000 0.000 0.277 121 S C -0.081 174.606 174.600 0.144 0.000 1.315 121 S CA 0.292 58.574 58.200 0.136 0.000 1.050 121 S CB 0.346 63.571 63.200 0.041 0.000 0.918 121 S HN 1.546 nan 8.310 nan 0.000 0.497 122 Y N 1.377 121.596 120.300 -0.135 0.000 2.588 122 Y HA 0.871 5.421 4.550 -0.000 0.000 0.343 122 Y C -0.859 174.909 175.900 -0.221 0.000 1.065 122 Y CA -1.238 56.646 58.100 -0.359 0.000 1.038 122 Y CB 1.043 39.011 38.460 -0.820 0.000 1.297 122 Y HN 0.554 nan 8.280 nan 0.000 0.467 123 E N 0.887 120.929 120.200 -0.264 0.000 2.392 123 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 123 E C -1.764 174.703 176.600 -0.221 0.000 0.964 123 E CA -0.960 55.277 56.400 -0.271 0.000 0.777 123 E CB 2.133 31.704 29.700 -0.215 0.000 1.249 123 E HN 0.742 nan 8.360 nan 0.000 0.449 124 R N 1.932 122.221 120.500 -0.351 0.000 2.308 124 R HA 0.391 4.731 4.340 -0.000 0.000 0.305 124 R C -0.627 175.444 176.300 -0.382 0.000 1.053 124 R CA 0.037 55.730 56.100 -0.678 0.000 0.957 124 R CB 0.702 30.523 30.300 -0.798 0.000 1.022 124 R HN 0.575 nan 8.270 nan 0.000 0.461 125 E N 1.862 121.865 120.200 -0.329 0.000 2.423 125 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 125 E C -0.344 176.157 176.600 -0.165 0.000 0.948 125 E CA -0.808 55.475 56.400 -0.195 0.000 0.802 125 E CB 1.858 31.483 29.700 -0.126 0.000 1.339 125 E HN 0.464 nan 8.360 nan 0.000 0.445 126 Q N -0.071 119.661 119.800 -0.113 0.000 2.061 126 Q HA 0.055 4.395 4.340 -0.000 0.000 0.195 126 Q C 0.069 176.036 176.000 -0.056 0.000 0.967 126 Q CA 1.186 56.941 55.803 -0.079 0.000 0.829 126 Q CB 0.281 28.991 28.738 -0.047 0.000 0.900 126 Q HN 0.629 nan 8.270 nan 0.000 0.450 127 C N -1.167 118.104 119.300 -0.049 0.000 3.170 127 C HA 0.923 5.383 4.460 -0.000 0.000 0.319 127 C C -1.297 173.680 174.990 -0.021 0.000 1.260 127 C CA -1.307 57.694 59.018 -0.028 0.000 1.374 127 C CB 1.780 29.503 27.740 -0.028 0.000 1.739 127 C HN 0.391 nan 8.230 nan 0.000 0.479 128 R N 1.332 121.830 120.500 -0.003 0.000 2.522 128 R HA 0.714 5.054 4.340 -0.000 0.000 0.273 128 R C -1.016 175.280 176.300 -0.006 0.000 1.133 128 R CA 0.300 56.404 56.100 0.005 0.000 0.969 128 R CB 1.050 31.364 30.300 0.024 0.000 1.235 128 R HN 1.734 nan 8.270 nan 0.000 0.433 129 A N 2.089 124.901 122.820 -0.012 0.000 2.312 129 A HA 0.868 5.188 4.320 -0.000 0.000 0.328 129 A C -0.290 177.242 177.584 -0.085 0.000 1.158 129 A CA -0.138 51.874 52.037 -0.041 0.000 0.821 129 A CB 1.368 20.339 19.000 -0.048 0.000 1.170 129 A HN 0.879 nan 8.150 nan 0.000 0.490 130 G N -0.795 107.916 108.800 -0.149 0.000 2.612 130 G HA2 0.786 4.746 3.960 -0.000 0.000 0.298 130 G HA3 0.786 4.746 3.960 -0.000 0.000 0.298 130 G C 0.039 174.869 174.900 -0.116 0.000 1.336 130 G CA 0.110 45.059 45.100 -0.252 0.000 0.953 130 G HN 2.285 nan 8.290 nan 0.000 0.482 131 G N -0.470 108.311 108.800 -0.033 0.000 2.548 131 G HA2 0.317 4.277 3.960 -0.000 0.000 0.208 131 G HA3 0.317 4.277 3.960 -0.000 0.000 0.208 131 G C 1.317 176.183 174.900 -0.056 0.000 1.308 131 G CA 0.821 45.906 45.100 -0.025 0.000 0.924 131 G HN 2.007 nan 8.290 nan 0.000 0.540 132 A N -0.578 122.173 122.820 -0.115 0.000 1.869 132 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 132 A C 2.695 180.080 177.584 -0.332 0.000 1.203 132 A CA 4.073 55.962 52.037 -0.247 0.000 0.638 132 A CB -0.989 17.732 19.000 -0.464 0.000 0.831 132 A HN 2.521 nan 8.150 nan 0.000 0.450 133 A N -1.139 121.448 122.820 -0.388 0.000 2.370 133 A HA 0.598 4.918 4.320 -0.000 0.000 0.238 133 A C 1.881 179.385 177.584 -0.134 0.000 1.289 133 A CA 1.037 52.934 52.037 -0.233 0.000 0.885 133 A CB -0.787 18.057 19.000 -0.260 0.000 0.961 133 A HN 1.035 nan 8.150 nan 0.000 0.499 134 A N 0.730 123.492 122.820 -0.096 0.000 1.948 134 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 134 A C 2.439 180.008 177.584 -0.025 0.000 1.177 134 A CA 2.244 54.248 52.037 -0.055 0.000 0.636 134 A CB -0.867 18.128 19.000 -0.008 0.000 0.815 134 A HN 1.007 nan 8.150 nan 0.000 0.449 135 S N -0.775 114.922 115.700 -0.004 0.000 2.447 135 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 135 S C 1.507 176.112 174.600 0.009 0.000 1.006 135 S CA 1.413 59.620 58.200 0.012 0.000 0.957 135 S CB -0.348 62.869 63.200 0.028 0.000 0.773 135 S HN 0.289 nan 8.310 nan 0.000 0.507 136 L N 0.531 121.749 121.223 -0.008 0.000 2.249 136 L HA 0.368 4.708 4.340 -0.000 0.000 0.207 136 L C 2.244 179.096 176.870 -0.032 0.000 1.090 136 L CA 0.928 55.756 54.840 -0.020 0.000 0.802 136 L CB -0.374 41.667 42.059 -0.030 0.000 0.947 136 L HN 0.292 nan 8.230 nan 0.000 0.453 137 I N -1.881 118.658 120.570 -0.050 0.000 2.339 137 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 137 I C 2.285 178.442 176.117 0.067 0.000 1.096 137 I CA 0.456 61.746 61.300 -0.017 0.000 1.408 137 I CB -0.198 37.728 38.000 -0.123 0.000 1.092 137 I HN 0.169 nan 8.210 nan 0.000 0.423 138 M N 0.684 120.299 119.600 0.025 0.000 2.088 138 M HA -0.165 4.315 4.480 -0.000 0.000 0.256 138 M C -0.172 176.153 176.300 0.043 0.000 1.071 138 M CA 2.402 57.718 55.300 0.027 0.000 1.097 138 M CB -2.512 30.096 32.600 0.014 0.000 1.315 138 M HN 0.031 nan 8.290 nan 0.000 0.406 139 P HA -0.172 nan 4.420 nan 0.000 0.218 139 P C 1.626 178.992 177.300 0.111 0.000 1.148 139 P CA 1.095 64.234 63.100 0.066 0.000 0.822 139 P CB -0.341 31.399 31.700 0.067 0.000 0.784 140 F N -0.036 119.899 119.950 -0.025 0.000 2.146 140 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 140 F C 1.784 177.572 175.800 -0.020 0.000 1.096 140 F CA 1.277 59.265 58.000 -0.021 0.000 1.275 140 F CB -0.986 37.996 39.000 -0.031 0.000 1.008 140 F HN -0.254 nan 8.300 nan 0.000 0.480 141 L N 0.521 121.672 121.223 -0.119 0.000 2.056 141 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 141 L C 2.120 178.868 176.870 -0.204 0.000 1.078 141 L CA 1.624 56.326 54.840 -0.229 0.000 0.749 141 L CB -1.442 40.563 42.059 -0.088 0.000 0.901 141 L HN 0.078 nan 8.230 nan 0.000 0.433 142 D N -0.961 119.372 120.400 -0.111 0.000 2.149 142 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 142 D C 2.032 178.273 176.300 -0.098 0.000 0.990 142 D CA 1.064 55.008 54.000 -0.093 0.000 0.839 142 D CB -0.128 40.646 40.800 -0.042 0.000 0.948 142 D HN 0.433 nan 8.370 nan 0.000 0.460 143 N N -0.198 118.444 118.700 -0.096 0.000 2.207 143 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 143 N C 1.338 176.817 175.510 -0.052 0.000 1.020 143 N CA 0.633 53.651 53.050 -0.052 0.000 0.858 143 N CB 0.288 38.767 38.487 -0.014 0.000 0.991 143 N HN 0.061 nan 8.380 nan 0.000 0.427 144 Q N 0.062 119.705 119.800 -0.263 0.000 2.376 144 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 144 Q C 1.889 177.703 176.000 -0.311 0.000 0.921 144 Q CA 0.338 55.995 55.803 -0.244 0.000 0.911 144 Q CB 0.742 29.116 28.738 -0.606 0.000 1.032 144 Q HN 0.268 nan 8.270 nan 0.000 0.510 145 V N 1.250 120.913 119.914 -0.419 0.000 2.627 145 V HA -0.004 4.116 4.120 -0.000 0.000 0.239 145 V C 1.235 176.890 176.094 -0.733 0.000 1.077 145 V CA 0.932 62.908 62.300 -0.540 0.000 1.103 145 V CB -0.028 31.591 31.823 -0.339 0.000 0.802 145 V HN 0.258 nan 8.190 nan 0.000 0.482 146 N N -0.287 118.133 118.700 -0.466 0.000 2.336 146 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 146 N C 0.178 175.542 175.510 -0.243 0.000 1.113 146 N CA 0.087 52.916 53.050 -0.369 0.000 0.858 146 N CB 0.268 38.640 38.487 -0.192 0.000 0.970 146 N HN 0.314 nan 8.380 nan 0.000 0.471 147 F N 0.358 120.202 119.950 -0.176 0.000 3.100 147 F HA -0.258 4.269 4.527 -0.000 0.000 0.283 147 F C 0.409 176.103 175.800 -0.177 0.000 0.900 147 F CA 0.119 58.016 58.000 -0.172 0.000 1.010 147 F CB -2.184 36.714 39.000 -0.170 0.000 1.029 147 F HN -0.104 nan 8.300 nan 0.000 0.637 148 K N 0.846 121.251 120.400 0.009 0.000 2.414 148 K HA 0.097 4.417 4.320 -0.000 0.000 0.272 148 K C 1.226 177.791 176.600 -0.059 0.000 0.993 148 K CA 0.535 56.794 56.287 -0.047 0.000 0.964 148 K CB 0.104 32.583 32.500 -0.035 0.000 0.925 148 K HN 0.457 nan 8.250 nan 0.000 0.487 149 N N 0.007 118.646 118.700 -0.102 0.000 2.929 149 N HA -0.239 4.501 4.740 -0.000 0.000 0.234 149 N C -0.732 174.733 175.510 -0.075 0.000 0.908 149 N CA 1.184 54.219 53.050 -0.025 0.000 0.993 149 N CB -0.485 38.034 38.487 0.054 0.000 1.075 149 N HN 0.590 nan 8.380 nan 0.000 0.603 150 Q N 0.049 119.719 119.800 -0.217 0.000 2.267 150 Q HA 0.429 4.769 4.340 -0.000 0.000 0.255 150 Q C -0.952 174.811 176.000 -0.395 0.000 0.923 150 Q CA 0.150 55.841 55.803 -0.187 0.000 0.925 150 Q CB 0.859 29.485 28.738 -0.186 0.000 1.195 150 Q HN 0.232 nan 8.270 nan 0.000 0.417 151 Y N -0.113 120.157 120.300 -0.051 0.000 2.602 151 Y HA 0.201 4.751 4.550 -0.000 0.000 0.342 151 Y C 0.201 176.065 175.900 -0.059 0.000 1.029 151 Y CA -1.126 56.947 58.100 -0.044 0.000 1.080 151 Y CB 1.338 39.781 38.460 -0.027 0.000 1.284 151 Y HN 0.422 nan 8.280 nan 0.000 0.485 152 E N 2.800 123.066 120.200 0.109 0.000 2.299 152 E HA 0.163 4.512 4.350 -0.000 0.000 0.272 152 E C -2.480 174.141 176.600 0.036 0.000 1.043 152 E CA -1.691 54.730 56.400 0.034 0.000 0.895 152 E CB 0.579 30.293 29.700 0.024 0.000 1.011 152 E HN 0.252 nan 8.360 nan 0.000 0.432 153 P HA -0.037 nan 4.420 nan 0.000 0.260 153 P C 0.697 177.998 177.300 0.003 0.000 1.185 153 P CA 0.952 64.055 63.100 0.005 0.000 0.763 153 P CB 0.422 32.117 31.700 -0.009 0.000 0.776 154 G N 2.674 111.475 108.800 0.001 0.000 2.259 154 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 154 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 154 G C 0.877 175.774 174.900 -0.005 0.000 1.001 154 G CA 0.292 45.389 45.100 -0.004 0.000 0.627 154 G HN 0.608 nan 8.290 nan 0.000 0.501 155 T N -1.357 113.199 114.554 0.002 0.000 3.252 155 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 155 T C 0.895 175.580 174.700 -0.025 0.000 1.123 155 T CA 1.112 63.211 62.100 -0.000 0.000 1.006 155 T CB -0.459 68.423 68.868 0.023 0.000 0.992 155 T HN 1.104 nan 8.240 nan 0.000 0.547 156 N N 0.735 119.410 118.700 -0.041 0.000 2.735 156 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 156 N C 0.775 176.202 175.510 -0.139 0.000 1.083 156 N CA 0.239 53.246 53.050 -0.072 0.000 0.703 156 N CB -1.441 37.012 38.487 -0.056 0.000 1.005 156 N HN 0.957 nan 8.380 nan 0.000 0.550 157 G N 0.038 108.731 108.800 -0.179 0.000 2.305 157 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.287 157 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.287 157 G C 0.728 175.393 174.900 -0.392 0.000 1.036 157 G CA 0.782 45.599 45.100 -0.472 0.000 0.887 157 G HN 0.473 nan 8.290 nan 0.000 0.505 158 K N -1.230 119.110 120.400 -0.101 0.000 2.380 158 K HA 0.302 4.622 4.320 -0.000 0.000 0.198 158 K C 0.636 177.294 176.600 0.096 0.000 1.070 158 K CA 0.293 56.571 56.287 -0.014 0.000 1.040 158 K CB 1.340 33.828 32.500 -0.021 0.000 0.903 158 K HN 0.357 nan 8.250 nan 0.000 0.549 159 V N 3.221 123.231 119.914 0.160 0.000 2.376 159 V HA 0.226 4.345 4.120 -0.000 0.000 0.287 159 V C -0.107 176.115 176.094 0.213 0.000 1.015 159 V CA -1.057 61.333 62.300 0.150 0.000 0.834 159 V CB 1.719 33.588 31.823 0.077 0.000 1.001 159 V HN 0.027 nan 8.190 nan 0.000 0.428 160 K N 3.042 123.517 120.400 0.124 0.000 2.355 160 K HA 0.212 4.532 4.320 -0.000 0.000 0.270 160 K C 0.207 176.755 176.600 -0.086 0.000 1.003 160 K CA -0.442 55.785 56.287 -0.100 0.000 0.957 160 K CB 1.078 33.491 32.500 -0.145 0.000 0.939 160 K HN 0.542 nan 8.250 nan 0.000 0.482 161 K N 4.032 124.332 120.400 -0.166 0.000 2.447 161 K HA 0.034 4.354 4.320 -0.000 0.000 0.281 161 K C -2.003 174.575 176.600 -0.037 0.000 1.031 161 K CA -1.193 55.009 56.287 -0.140 0.000 1.019 161 K CB 0.314 32.636 32.500 -0.296 0.000 0.918 161 K HN 0.309 nan 8.250 nan 0.000 0.476 162 P HA -0.045 nan 4.420 nan 0.000 0.267 162 P C -0.470 176.931 177.300 0.168 0.000 1.205 162 P CA 0.174 63.307 63.100 0.055 0.000 0.765 162 P CB 0.480 32.198 31.700 0.031 0.000 0.828 163 L N 3.365 124.674 121.223 0.143 0.000 2.388 163 L HA 0.064 4.404 4.340 -0.000 0.000 0.252 163 L C 1.498 178.414 176.870 0.075 0.000 1.357 163 L CA 0.001 54.908 54.840 0.111 0.000 1.214 163 L CB -0.811 41.258 42.059 0.017 0.000 1.392 163 L HN 0.375 nan 8.230 nan 0.000 0.432 164 K N 1.263 121.750 120.400 0.145 0.000 2.295 164 K HA 0.048 4.368 4.320 -0.000 0.000 0.270 164 K C -1.036 175.558 176.600 -0.009 0.000 1.011 164 K CA -0.296 56.052 56.287 0.102 0.000 0.953 164 K CB 0.672 33.253 32.500 0.135 0.000 0.956 164 K HN 0.069 nan 8.250 nan 0.000 0.477 165 Y N 3.418 123.724 120.300 0.010 0.000 2.330 165 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 165 Y C -0.102 175.817 175.900 0.033 0.000 1.036 165 Y CA -0.603 57.486 58.100 -0.019 0.000 1.125 165 Y CB 0.985 39.420 38.460 -0.042 0.000 1.194 165 Y HN 0.450 nan 8.280 nan 0.000 0.469 166 L N 4.315 125.538 121.223 0.001 0.000 2.461 166 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 166 L C 0.621 177.722 176.870 0.385 0.000 1.197 166 L CA -0.307 54.612 54.840 0.132 0.000 0.836 166 L CB 0.279 42.335 42.059 -0.004 0.000 1.105 166 L HN 0.658 nan 8.230 nan 0.000 0.477 167 S N 0.807 116.655 115.700 0.246 0.000 2.693 167 S HA 0.189 4.659 4.470 -0.000 0.000 0.276 167 S C 0.832 175.441 174.600 0.016 0.000 1.192 167 S CA -0.673 57.629 58.200 0.170 0.000 0.994 167 S CB 1.792 65.018 63.200 0.044 0.000 1.012 167 S HN 0.455 nan 8.310 nan 0.000 0.550 168 V N 0.943 120.511 119.914 -0.576 0.000 2.407 168 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 168 V C 2.243 178.197 176.094 -0.233 0.000 1.055 168 V CA 2.387 64.200 62.300 -0.812 0.000 1.049 168 V CB -1.136 30.073 31.823 -1.023 0.000 0.662 168 V HN 0.936 nan 8.190 nan 0.000 0.455 169 E N -0.020 120.089 120.200 -0.151 0.000 2.051 169 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 169 E C 2.174 178.767 176.600 -0.012 0.000 0.991 169 E CA 1.710 58.074 56.400 -0.060 0.000 0.799 169 E CB -0.205 29.469 29.700 -0.044 0.000 0.748 169 E HN 0.685 nan 8.360 nan 0.000 0.449 170 E N -0.244 119.964 120.200 0.013 0.000 2.107 170 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 170 E C 1.857 178.489 176.600 0.053 0.000 0.982 170 E CA 0.482 56.903 56.400 0.035 0.000 0.809 170 E CB 0.064 29.789 29.700 0.043 0.000 0.756 170 E HN 0.034 nan 8.360 nan 0.000 0.459 171 V N 0.646 120.618 119.914 0.097 0.000 2.343 171 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 171 V C 2.181 178.340 176.094 0.107 0.000 1.051 171 V CA 1.630 64.011 62.300 0.136 0.000 1.036 171 V CB -0.349 31.653 31.823 0.297 0.000 0.654 171 V HN 0.358 nan 8.190 nan 0.000 0.451 172 I N -0.619 119.996 120.570 0.076 0.000 2.361 172 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 172 I C 2.487 178.618 176.117 0.023 0.000 1.133 172 I CA 1.448 62.781 61.300 0.056 0.000 1.413 172 I CB -0.366 37.657 38.000 0.040 0.000 1.073 172 I HN 0.312 nan 8.210 nan 0.000 0.424 173 K N 0.779 121.191 120.400 0.020 0.000 2.026 173 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 173 K C 2.102 178.744 176.600 0.070 0.000 1.048 173 K CA 1.261 57.556 56.287 0.013 0.000 0.929 173 K CB -0.186 32.326 32.500 0.021 0.000 0.713 173 K HN 0.256 nan 8.250 nan 0.000 0.439 174 L N 0.702 121.986 121.223 0.101 0.000 2.042 174 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 174 L C 2.372 179.374 176.870 0.221 0.000 1.076 174 L CA 0.927 55.871 54.840 0.173 0.000 0.749 174 L CB -0.523 41.577 42.059 0.069 0.000 0.893 174 L HN 0.010 nan 8.230 nan 0.000 0.432 175 V N -0.222 119.799 119.914 0.179 0.000 2.295 175 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 175 V C 2.630 178.903 176.094 0.298 0.000 1.049 175 V CA 1.754 64.208 62.300 0.257 0.000 1.024 175 V CB -0.598 31.346 31.823 0.201 0.000 0.648 175 V HN 0.405 nan 8.190 nan 0.000 0.447 176 R N -0.206 120.366 120.500 0.120 0.000 2.081 176 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 176 R C 2.106 178.454 176.300 0.080 0.000 1.131 176 R CA 1.746 57.867 56.100 0.035 0.000 0.960 176 R CB -0.425 29.772 30.300 -0.172 0.000 0.856 176 R HN 0.505 nan 8.270 nan 0.000 0.436 177 D N -0.006 120.439 120.400 0.075 0.000 2.117 177 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 177 D C 1.945 178.224 176.300 -0.035 0.000 0.982 177 D CA 1.203 55.218 54.000 0.025 0.000 0.828 177 D CB -0.202 40.642 40.800 0.074 0.000 0.967 177 D HN 0.010 nan 8.370 nan 0.000 0.464 178 S N -0.004 115.738 115.700 0.069 0.000 2.370 178 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 178 S C 1.813 176.293 174.600 -0.201 0.000 1.033 178 S CA 0.821 58.985 58.200 -0.059 0.000 1.011 178 S CB -0.352 62.875 63.200 0.044 0.000 0.852 178 S HN 0.220 nan 8.310 nan 0.000 0.457 179 F N 1.860 121.795 119.950 -0.025 0.000 2.206 179 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 179 F C 2.956 178.731 175.800 -0.042 0.000 1.090 179 F CA 1.364 59.346 58.000 -0.030 0.000 1.323 179 F CB -1.092 37.896 39.000 -0.020 0.000 1.028 179 F HN 0.265 nan 8.300 nan 0.000 0.492 180 T N -3.506 111.100 114.554 0.086 0.000 2.821 180 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 180 T C 2.123 176.805 174.700 -0.029 0.000 1.046 180 T CA 1.461 63.576 62.100 0.025 0.000 1.139 180 T CB -0.715 68.151 68.868 -0.004 0.000 0.871 180 T HN 0.099 nan 8.240 nan 0.000 0.454 181 S N 1.906 117.552 115.700 -0.091 0.000 2.368 181 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 181 S C 2.638 177.178 174.600 -0.100 0.000 1.029 181 S CA 0.922 59.043 58.200 -0.131 0.000 0.988 181 S CB -0.793 62.259 63.200 -0.247 0.000 0.838 181 S HN 0.758 nan 8.310 nan 0.000 0.462 182 A N 1.308 124.056 122.820 -0.120 0.000 1.933 182 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 182 A C 2.285 179.870 177.584 0.002 0.000 1.175 182 A CA 1.930 53.913 52.037 -0.090 0.000 0.628 182 A CB -1.258 17.615 19.000 -0.212 0.000 0.814 182 A HN 0.474 nan 8.150 nan 0.000 0.444 183 T N 0.096 114.662 114.554 0.019 0.000 2.833 183 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 183 T C 1.734 176.461 174.700 0.046 0.000 1.054 183 T CA 1.406 63.542 62.100 0.060 0.000 1.135 183 T CB -0.197 68.713 68.868 0.071 0.000 0.869 183 T HN 0.473 nan 8.240 nan 0.000 0.466 184 E N 0.989 121.199 120.200 0.016 0.000 2.110 184 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 184 E C 2.157 178.763 176.600 0.010 0.000 0.988 184 E CA 0.873 57.276 56.400 0.006 0.000 0.804 184 E CB 0.010 29.701 29.700 -0.017 0.000 0.745 184 E HN 0.306 nan 8.360 nan 0.000 0.458 185 R N -0.474 120.035 120.500 0.014 0.000 2.404 185 R HA 0.147 4.487 4.340 -0.000 0.000 0.237 185 R C 0.160 176.473 176.300 0.022 0.000 0.907 185 R CA 0.022 56.129 56.100 0.010 0.000 1.063 185 R CB 0.121 30.418 30.300 -0.005 0.000 1.134 185 R HN 0.178 nan 8.270 nan 0.000 0.529 186 H N 0.623 119.692 119.070 -0.002 0.000 2.539 186 H HA 0.211 4.767 4.556 -0.000 0.000 0.332 186 H C 1.568 176.916 175.328 0.033 0.000 1.031 186 H CA -0.348 55.707 56.048 0.012 0.000 1.206 186 H CB 1.148 30.909 29.762 -0.002 0.000 1.446 186 H HN -0.025 nan 8.280 nan 0.000 0.496 187 I N 0.881 121.477 120.570 0.044 0.000 2.756 187 I HA -0.102 4.068 4.170 -0.000 0.000 0.262 187 I C 0.788 177.032 176.117 0.212 0.000 1.225 187 I CA 1.044 62.418 61.300 0.124 0.000 1.472 187 I CB 0.018 38.077 38.000 0.097 0.000 1.094 187 I HN 0.585 nan 8.210 nan 0.000 0.454 188 Q N 0.991 121.024 119.800 0.388 0.000 2.392 188 Q HA 0.275 4.615 4.340 -0.000 0.000 0.203 188 Q C -0.013 176.083 176.000 0.159 0.000 0.917 188 Q CA -0.002 55.956 55.803 0.259 0.000 0.939 188 Q CB 1.069 29.960 28.738 0.255 0.000 1.063 188 Q HN 0.397 nan 8.270 nan 0.000 0.516 189 V N 0.459 120.473 119.914 0.166 0.000 2.398 189 V HA 0.778 4.898 4.120 -0.000 0.000 0.286 189 V C 0.404 176.576 176.094 0.130 0.000 1.026 189 V CA -0.153 62.217 62.300 0.116 0.000 0.868 189 V CB 1.232 33.095 31.823 0.067 0.000 0.982 189 V HN 0.383 nan 8.190 nan 0.000 0.443 190 G N 2.584 111.463 108.800 0.132 0.000 2.344 190 G HA2 0.431 4.391 3.960 -0.000 0.000 0.282 190 G HA3 0.431 4.391 3.960 -0.000 0.000 0.282 190 G C -0.629 174.337 174.900 0.109 0.000 1.281 190 G CA 0.316 45.485 45.100 0.115 0.000 0.877 190 G HN 0.492 nan 8.290 nan 0.000 0.494 191 D N -1.377 119.084 120.400 0.101 0.000 4.018 191 D HA -0.154 4.486 4.640 -0.000 0.000 0.207 191 D C 0.864 177.244 176.300 0.134 0.000 1.219 191 D CA 3.521 57.593 54.000 0.120 0.000 2.366 191 D CB -1.391 39.492 40.800 0.138 0.000 1.202 191 D HN 1.884 nan 8.370 nan 0.000 0.414 192 G N -0.469 108.405 108.800 0.124 0.000 2.673 192 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 192 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 192 G C -2.125 172.752 174.900 -0.038 0.000 1.450 192 G CA -0.236 44.903 45.100 0.064 0.000 0.837 192 G HN 0.340 nan 8.290 nan 0.000 0.505 193 L N 0.067 121.138 121.223 -0.254 0.000 2.406 193 L HA 0.814 5.154 4.340 -0.000 0.000 0.272 193 L C -0.608 176.144 176.870 -0.197 0.000 0.980 193 L CA -0.706 53.959 54.840 -0.292 0.000 0.831 193 L CB 2.010 43.853 42.059 -0.360 0.000 1.253 193 L HN 0.626 nan 8.230 nan 0.000 0.406 194 E N 5.126 125.283 120.200 -0.071 0.000 2.165 194 E HA 0.565 4.915 4.350 -0.000 0.000 0.266 194 E C -1.377 175.193 176.600 -0.049 0.000 0.889 194 E CA -0.531 55.908 56.400 0.065 0.000 0.756 194 E CB 1.279 31.081 29.700 0.169 0.000 1.131 194 E HN 0.694 nan 8.360 nan 0.000 0.411 195 I N 4.823 125.385 120.570 -0.012 0.000 2.404 195 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 195 I C -0.890 175.238 176.117 0.018 0.000 0.992 195 I CA -1.049 60.249 61.300 -0.003 0.000 1.149 195 I CB 1.216 39.246 38.000 0.050 0.000 1.315 195 I HN 0.381 nan 8.210 nan 0.000 0.446 196 L N 7.375 128.610 121.223 0.020 0.000 2.287 196 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 196 L C -0.491 176.416 176.870 0.062 0.000 1.022 196 L CA -0.138 54.722 54.840 0.033 0.000 0.814 196 L CB 1.390 43.463 42.059 0.023 0.000 1.217 196 L HN 0.379 nan 8.230 nan 0.000 0.420 197 I N 4.178 124.788 120.570 0.067 0.000 2.404 197 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 197 I C -0.503 175.671 176.117 0.095 0.000 0.992 197 I CA -0.521 60.836 61.300 0.095 0.000 1.149 197 I CB 1.831 39.871 38.000 0.065 0.000 1.315 197 I HN 0.102 nan 8.210 nan 0.000 0.446 198 V N 5.156 125.148 119.914 0.130 0.000 2.409 198 V HA 0.714 4.834 4.120 -0.000 0.000 0.291 198 V C 0.096 176.274 176.094 0.140 0.000 1.020 198 V CA -0.359 62.009 62.300 0.114 0.000 0.848 198 V CB 1.600 33.484 31.823 0.101 0.000 0.990 198 V HN 0.947 nan 8.190 nan 0.000 0.430 199 T N 0.745 115.362 114.554 0.105 0.000 2.831 199 T HA 0.415 4.765 4.350 -0.000 0.000 0.287 199 T C 0.885 175.628 174.700 0.072 0.000 1.070 199 T CA -0.476 61.689 62.100 0.107 0.000 1.010 199 T CB 1.777 70.699 68.868 0.091 0.000 1.264 199 T HN 0.619 nan 8.240 nan 0.000 0.532 200 K N 0.002 120.440 120.400 0.062 0.000 2.281 200 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 200 K C 0.678 177.300 176.600 0.037 0.000 1.046 200 K CA 1.668 57.982 56.287 0.045 0.000 0.938 200 K CB -0.387 32.136 32.500 0.039 0.000 0.737 200 K HN 0.421 nan 8.250 nan 0.000 0.458 201 D N 0.878 121.300 120.400 0.036 0.000 2.347 201 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 201 D C 1.050 177.367 176.300 0.028 0.000 0.985 201 D CA 1.148 55.165 54.000 0.027 0.000 0.879 201 D CB 0.746 41.559 40.800 0.022 0.000 0.919 201 D HN 0.534 nan 8.370 nan 0.000 0.526 202 G N -0.681 108.141 108.800 0.037 0.000 2.280 202 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.277 202 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.277 202 G C -1.398 173.529 174.900 0.046 0.000 1.288 202 G CA -0.549 44.573 45.100 0.038 0.000 1.075 202 G HN 0.017 nan 8.290 nan 0.000 0.480 203 V N 1.309 121.249 119.914 0.043 0.000 2.417 203 V HA 0.745 4.865 4.120 -0.000 0.000 0.291 203 V C 0.524 176.639 176.094 0.035 0.000 1.024 203 V CA -0.465 61.863 62.300 0.047 0.000 0.861 203 V CB 1.418 33.272 31.823 0.052 0.000 0.985 203 V HN 0.834 nan 8.190 nan 0.000 0.436 204 R N 3.899 124.420 120.500 0.034 0.000 2.637 204 R HA 0.635 4.975 4.340 -0.000 0.000 0.291 204 R C -0.934 175.379 176.300 0.022 0.000 0.963 204 R CA -0.797 55.317 56.100 0.022 0.000 0.901 204 R CB 1.711 32.022 30.300 0.018 0.000 1.160 204 R HN 0.657 nan 8.270 nan 0.000 0.457 205 K N 2.040 122.447 120.400 0.012 0.000 2.207 205 K HA 0.350 4.670 4.320 -0.000 0.000 0.255 205 K C -0.970 175.624 176.600 -0.009 0.000 0.941 205 K CA -0.669 55.624 56.287 0.010 0.000 0.825 205 K CB 2.218 34.725 32.500 0.012 0.000 1.119 205 K HN 0.482 nan 8.250 nan 0.000 0.430 206 E N 1.491 121.681 120.200 -0.018 0.000 2.317 206 E HA 0.411 4.761 4.350 -0.000 0.000 0.270 206 E C -1.718 174.799 176.600 -0.139 0.000 0.885 206 E CA -0.854 55.478 56.400 -0.113 0.000 0.760 206 E CB 2.067 31.723 29.700 -0.075 0.000 1.227 206 E HN 0.337 nan 8.360 nan 0.000 0.434 207 F N 2.623 122.255 119.950 -0.530 0.000 2.557 207 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 207 F C -1.979 173.441 175.800 -0.633 0.000 1.141 207 F CA -0.448 57.301 58.000 -0.419 0.000 0.922 207 F CB 0.992 39.860 39.000 -0.221 0.000 1.194 207 F HN 0.368 nan 8.300 nan 0.000 0.443 208 Y N 3.244 122.969 120.300 -0.958 0.000 2.499 208 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 208 Y C -0.117 175.242 175.900 -0.901 0.000 0.987 208 Y CA -1.113 56.572 58.100 -0.692 0.000 1.044 208 Y CB 1.631 39.889 38.460 -0.338 0.000 1.245 208 Y HN 0.488 nan 8.280 nan 0.000 0.461 209 E N 2.579 122.584 120.200 -0.325 0.000 2.349 209 E HA 0.507 4.857 4.350 -0.000 0.000 0.265 209 E C -1.031 175.521 176.600 -0.080 0.000 1.064 209 E CA -0.402 55.888 56.400 -0.183 0.000 0.886 209 E CB 1.353 31.047 29.700 -0.009 0.000 1.036 209 E HN 0.475 nan 8.360 nan 0.000 0.413 210 L N 1.224 122.432 121.223 -0.024 0.000 2.309 210 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 210 L C -0.061 176.834 176.870 0.041 0.000 1.021 210 L CA -1.087 53.763 54.840 0.017 0.000 0.823 210 L CB 1.747 43.832 42.059 0.043 0.000 1.366 210 L HN 0.286 nan 8.230 nan 0.000 0.423 211 K N 0.540 120.966 120.400 0.043 0.000 2.485 211 K HA 0.046 4.366 4.320 -0.000 0.000 0.277 211 K C 0.304 176.939 176.600 0.058 0.000 0.990 211 K CA 0.327 56.641 56.287 0.044 0.000 0.994 211 K CB 0.540 33.062 32.500 0.037 0.000 0.906 211 K HN 0.419 nan 8.250 nan 0.000 0.488 212 R N 1.527 122.060 120.500 0.056 0.000 2.388 212 R HA -0.008 4.332 4.340 -0.000 0.000 0.247 212 R C 0.078 176.414 176.300 0.059 0.000 0.931 212 R CA -0.057 56.081 56.100 0.064 0.000 1.082 212 R CB -0.067 30.271 30.300 0.063 0.000 1.135 212 R HN 0.674 nan 8.270 nan 0.000 0.525 213 D N 0.000 120.432 120.400 0.053 0.000 6.856 213 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 213 D CA 0.000 54.029 54.000 0.048 0.000 0.868 213 D CB 0.000 40.821 40.800 0.035 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683