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 2z2o_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFKLQELNLT NQDTGPYGIT VSDKGKVWIT QHKANMISCI NLDGKITEYP DATA SEQUENCE LPTPDAKVMC LTISSDGEVW FTENAANKIG RITKKGIIKE YTLPNPDSAP DATA SEQUENCE YGITEGPNGD IWFTEMNGNR IGRITDDGKI REYELPNKGS YPSFITLGSD DATA SEQUENCE NALWFTENQN NAIGRITESG DITEFKIPTP ASGPVGITKG NDDALWFVEI DATA SEQUENCE IGNKIGRITT SGEITEFKIP TPNARPHAIT AGAGIDLWFT EWGANKIGRL DATA SEQUENCE TSNNIIEEYP IQIKSAEPHG ICFDGETIWF AMECDKIGKL TLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.774 176.600 0.290 0.000 1.382 2 E CA 0.000 56.530 56.400 0.217 0.000 0.976 2 E CB 0.000 29.801 29.700 0.168 0.000 0.812 3 F N 0.624 120.637 119.950 0.106 0.000 2.611 3 F HA 0.822 5.348 4.527 -0.002 0.000 0.324 3 F C -0.977 174.838 175.800 0.026 0.000 1.061 3 F CA -1.162 56.871 58.000 0.055 0.000 0.954 3 F CB 1.652 40.691 39.000 0.065 0.000 1.301 3 F HN -0.045 nan 8.300 nan 0.000 0.482 4 K N 2.446 122.815 120.400 -0.051 0.000 2.422 4 K HA 0.736 5.055 4.320 -0.002 0.000 0.251 4 K C -2.492 174.124 176.600 0.026 0.000 0.933 4 K CA -0.937 55.237 56.287 -0.188 0.000 0.798 4 K CB 2.493 34.901 32.500 -0.154 0.000 1.238 4 K HN 0.817 nan 8.250 nan 0.000 0.428 5 L N 3.040 124.284 121.223 0.035 0.000 2.372 5 L HA 0.348 4.686 4.340 -0.002 0.000 0.274 5 L C -1.042 175.837 176.870 0.015 0.000 0.988 5 L CA 0.039 54.955 54.840 0.127 0.000 0.833 5 L CB 1.643 43.899 42.059 0.327 0.000 1.236 5 L HN 0.915 nan 8.230 nan 0.000 0.410 6 Q N 2.839 122.601 119.800 -0.062 0.000 2.451 6 Q HA 0.768 5.107 4.340 -0.002 0.000 0.281 6 Q C -1.431 174.487 176.000 -0.137 0.000 1.099 6 Q CA -0.906 54.842 55.803 -0.092 0.000 0.806 6 Q CB 2.663 31.328 28.738 -0.122 0.000 1.419 6 Q HN 0.617 nan 8.270 nan 0.000 0.427 7 E N 0.972 121.111 120.200 -0.102 0.000 2.272 7 E HA 0.478 4.826 4.350 -0.002 0.000 0.269 7 E C -1.729 174.824 176.600 -0.079 0.000 0.877 7 E CA -0.691 55.644 56.400 -0.109 0.000 0.755 7 E CB 2.735 32.401 29.700 -0.056 0.000 1.192 7 E HN 0.532 nan 8.360 nan 0.000 0.422 8 L N 3.152 124.329 121.223 -0.076 0.000 2.287 8 L HA 0.454 4.793 4.340 -0.002 0.000 0.287 8 L C -1.000 175.861 176.870 -0.015 0.000 1.022 8 L CA -0.683 54.138 54.840 -0.031 0.000 0.814 8 L CB 0.736 42.797 42.059 0.003 0.000 1.217 8 L HN 0.449 nan 8.230 nan 0.000 0.420 9 N N 5.573 124.269 118.700 -0.008 0.000 2.444 9 N HA 0.334 5.072 4.740 -0.002 0.000 0.271 9 N C -0.505 175.006 175.510 0.002 0.000 1.069 9 N CA -0.202 52.848 53.050 0.000 0.000 0.965 9 N CB 1.522 40.010 38.487 0.000 0.000 1.092 9 N HN 0.544 nan 8.380 nan 0.000 0.476 10 L N 0.920 122.147 121.223 0.007 0.000 2.452 10 L HA 0.109 4.448 4.340 -0.002 0.000 0.267 10 L C 1.821 178.689 176.870 -0.003 0.000 1.188 10 L CA 0.013 54.854 54.840 0.002 0.000 0.821 10 L CB 0.419 42.483 42.059 0.008 0.000 1.102 10 L HN 0.521 nan 8.230 nan 0.000 0.470 11 T N -0.217 114.330 114.554 -0.012 0.000 2.939 11 T HA -0.063 4.286 4.350 -0.002 0.000 0.254 11 T C 0.813 175.506 174.700 -0.012 0.000 1.041 11 T CA 0.387 62.479 62.100 -0.013 0.000 1.142 11 T CB -0.209 68.646 68.868 -0.021 0.000 0.874 11 T HN 0.554 nan 8.240 nan 0.000 0.452 12 N N 1.901 120.592 118.700 -0.015 0.000 2.458 12 N HA 0.014 4.752 4.740 -0.002 0.000 0.258 12 N C -0.401 175.106 175.510 -0.005 0.000 1.219 12 N CA -0.026 53.015 53.050 -0.014 0.000 0.902 12 N CB 0.397 38.872 38.487 -0.019 0.000 1.076 12 N HN 0.128 nan 8.380 nan 0.000 0.455 13 Q N 1.667 121.465 119.800 -0.003 0.000 2.257 13 Q HA 0.147 4.486 4.340 -0.002 0.000 0.262 13 Q C -0.578 175.422 176.000 0.001 0.000 0.997 13 Q CA -0.413 55.392 55.803 0.004 0.000 0.873 13 Q CB 1.479 30.221 28.738 0.007 0.000 1.312 13 Q HN 0.766 nan 8.270 nan 0.000 0.450 14 D N 0.337 120.742 120.400 0.009 0.000 2.723 14 D HA -0.161 4.478 4.640 -0.002 0.000 0.236 14 D C 0.594 176.876 176.300 -0.031 0.000 1.138 14 D CA 1.411 55.411 54.000 0.001 0.000 0.676 14 D CB -0.811 39.990 40.800 0.003 0.000 1.069 14 D HN 0.738 nan 8.370 nan 0.000 0.430 15 T N -3.040 111.497 114.554 -0.028 0.000 3.065 15 T HA 0.346 4.694 4.350 -0.002 0.000 0.252 15 T C 1.637 176.261 174.700 -0.126 0.000 1.099 15 T CA 0.792 62.857 62.100 -0.058 0.000 1.063 15 T CB 0.283 69.137 68.868 -0.023 0.000 0.948 15 T HN 1.213 nan 8.240 nan 0.000 0.506 16 G N 2.861 111.598 108.800 -0.105 0.000 2.324 16 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.292 16 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.292 16 G C -2.544 172.399 174.900 0.072 0.000 1.079 16 G CA -0.496 44.508 45.100 -0.159 0.000 1.026 16 G HN 0.536 nan 8.290 nan 0.000 0.506 17 P HA 0.276 nan 4.420 nan 0.000 0.266 17 P C 0.070 177.586 177.300 0.359 0.000 1.195 17 P CA 0.177 63.410 63.100 0.221 0.000 0.768 17 P CB 0.763 32.577 31.700 0.190 0.000 0.838 18 Y N 2.018 122.405 120.300 0.146 0.000 3.211 18 Y HA 0.392 4.941 4.550 -0.003 0.000 0.149 18 Y C 1.005 177.002 175.900 0.162 0.000 0.903 18 Y CA 0.735 58.876 58.100 0.069 0.000 1.888 18 Y CB -0.061 38.389 38.460 -0.017 0.000 1.355 18 Y HN 0.399 nan 8.280 nan 0.000 0.280 19 G N 1.788 110.762 108.800 0.290 0.000 2.448 19 G HA2 0.490 4.449 3.960 -0.002 0.000 0.285 19 G HA3 0.490 4.449 3.960 -0.002 0.000 0.285 19 G C -1.474 173.540 174.900 0.191 0.000 1.176 19 G CA -0.245 44.981 45.100 0.210 0.000 0.852 19 G HN 0.374 nan 8.290 nan 0.000 0.530 20 I N -0.155 120.527 120.570 0.187 0.000 2.775 20 I HA 0.633 4.802 4.170 -0.002 0.000 0.295 20 I C -0.769 175.444 176.117 0.159 0.000 1.287 20 I CA -0.397 61.005 61.300 0.170 0.000 1.029 20 I CB 2.502 40.611 38.000 0.182 0.000 1.282 20 I HN 0.726 nan 8.210 nan 0.000 0.426 21 T N 4.837 119.467 114.554 0.127 0.000 2.769 21 T HA 0.701 5.049 4.350 -0.002 0.000 0.306 21 T C -1.974 172.758 174.700 0.053 0.000 1.400 21 T CA -0.359 61.803 62.100 0.104 0.000 1.007 21 T CB 1.737 70.671 68.868 0.110 0.000 1.392 21 T HN 0.308 nan 8.240 nan 0.000 0.500 22 V N 2.800 122.729 119.914 0.026 0.000 2.686 22 V HA 0.618 4.736 4.120 -0.002 0.000 0.306 22 V C 0.334 176.448 176.094 0.032 0.000 1.065 22 V CA -0.904 61.368 62.300 -0.046 0.000 0.894 22 V CB 1.907 33.596 31.823 -0.224 0.000 1.004 22 V HN 1.096 nan 8.190 nan 0.000 0.424 23 S N 1.726 117.476 115.700 0.083 0.000 2.614 23 S HA 0.199 4.668 4.470 -0.002 0.000 0.265 23 S C 0.649 175.272 174.600 0.038 0.000 1.303 23 S CA -0.298 57.955 58.200 0.087 0.000 1.000 23 S CB 0.972 64.269 63.200 0.161 0.000 0.935 23 S HN 0.684 nan 8.310 nan 0.000 0.551 24 D N 0.778 121.201 120.400 0.039 0.000 2.218 24 D HA -0.034 4.605 4.640 -0.002 0.000 0.204 24 D C 1.202 177.514 176.300 0.019 0.000 0.976 24 D CA 1.262 55.278 54.000 0.025 0.000 0.853 24 D CB -0.116 40.702 40.800 0.030 0.000 0.939 24 D HN 0.632 nan 8.370 nan 0.000 0.481 25 K N -0.570 119.848 120.400 0.029 0.000 2.476 25 K HA 0.205 4.524 4.320 -0.002 0.000 0.196 25 K C 0.955 177.559 176.600 0.007 0.000 1.025 25 K CA 0.350 56.650 56.287 0.022 0.000 1.138 25 K CB 0.647 33.166 32.500 0.032 0.000 0.860 25 K HN 0.122 nan 8.250 nan 0.000 0.515 26 G N 1.786 110.581 108.800 -0.007 0.000 2.157 26 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.248 26 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.248 26 G C -0.262 174.572 174.900 -0.110 0.000 0.979 26 G CA -0.223 44.849 45.100 -0.047 0.000 0.650 26 G HN 0.244 nan 8.290 nan 0.000 0.529 27 K N 0.411 120.768 120.400 -0.073 0.000 2.298 27 K HA 0.483 4.801 4.320 -0.002 0.000 0.280 27 K C 0.253 176.717 176.600 -0.228 0.000 1.032 27 K CA -0.377 55.810 56.287 -0.167 0.000 0.958 27 K CB 1.943 34.380 32.500 -0.105 0.000 0.978 27 K HN 0.044 nan 8.250 nan 0.000 0.472 28 V N 3.609 123.257 119.914 -0.444 0.000 2.407 28 V HA 0.259 4.378 4.120 -0.002 0.000 0.278 28 V C -0.820 175.052 176.094 -0.369 0.000 1.037 28 V CA -0.721 61.299 62.300 -0.467 0.000 0.900 28 V CB 0.463 31.792 31.823 -0.823 0.000 0.983 28 V HN 0.662 nan 8.190 nan 0.000 0.459 29 W N 5.650 126.847 121.300 -0.171 0.000 2.587 29 W HA 0.794 5.453 4.660 -0.001 0.000 0.324 29 W C -0.191 176.294 176.519 -0.056 0.000 1.040 29 W CA -0.532 56.756 57.345 -0.095 0.000 1.222 29 W CB 1.655 31.066 29.460 -0.083 0.000 1.381 29 W HN 0.543 nan 8.180 nan 0.000 0.483 30 I N 0.272 120.950 120.570 0.180 0.000 2.785 30 I HA 0.775 4.944 4.170 -0.002 0.000 0.302 30 I C 0.032 176.226 176.117 0.129 0.000 1.069 30 I CA -1.020 60.364 61.300 0.141 0.000 1.045 30 I CB 2.132 40.191 38.000 0.098 0.000 1.236 30 I HN 0.330 nan 8.210 nan 0.000 0.429 31 T N 1.393 116.025 114.554 0.130 0.000 2.875 31 T HA 0.492 4.841 4.350 -0.002 0.000 0.284 31 T C -0.391 174.378 174.700 0.116 0.000 0.995 31 T CA -0.578 61.575 62.100 0.088 0.000 1.060 31 T CB 1.491 70.416 68.868 0.097 0.000 0.967 31 T HN 0.773 nan 8.240 nan 0.000 0.476 32 Q N 1.684 121.520 119.800 0.059 0.000 2.464 32 Q HA 0.202 4.541 4.340 -0.002 0.000 0.256 32 Q C 0.934 176.930 176.000 -0.006 0.000 1.020 32 Q CA -0.823 55.001 55.803 0.035 0.000 0.716 32 Q CB 0.926 29.667 28.738 0.006 0.000 1.230 32 Q HN 0.947 nan 8.270 nan 0.000 0.494 33 H N 1.722 120.781 119.070 -0.018 0.000 2.462 33 H HA 0.047 4.602 4.556 -0.001 0.000 0.292 33 H C 0.484 175.791 175.328 -0.035 0.000 1.049 33 H CA 0.975 56.984 56.048 -0.064 0.000 1.334 33 H CB 0.561 30.224 29.762 -0.166 0.000 1.404 33 H HN 0.313 nan 8.280 nan 0.000 0.544 34 K N 0.756 120.849 120.400 -0.511 0.000 2.098 34 K HA 0.180 4.499 4.320 -0.002 0.000 0.203 34 K C 2.410 178.935 176.600 -0.124 0.000 1.051 34 K CA 0.763 56.873 56.287 -0.295 0.000 0.957 34 K CB 0.193 32.500 32.500 -0.321 0.000 0.738 34 K HN 0.257 nan 8.250 nan 0.000 0.447 35 A N 1.311 124.067 122.820 -0.107 0.000 2.167 35 A HA -0.086 4.232 4.320 -0.002 0.000 0.214 35 A C 0.428 177.991 177.584 -0.035 0.000 1.151 35 A CA 0.651 52.655 52.037 -0.055 0.000 0.735 35 A CB -0.475 18.498 19.000 -0.046 0.000 0.802 35 A HN 0.528 nan 8.150 nan 0.000 0.467 36 N N -1.342 117.340 118.700 -0.031 0.000 2.746 36 N HA -0.148 4.591 4.740 -0.002 0.000 0.250 36 N C -0.225 175.270 175.510 -0.026 0.000 1.055 36 N CA 1.367 54.409 53.050 -0.014 0.000 0.699 36 N CB -1.414 37.072 38.487 -0.002 0.000 0.919 36 N HN 0.815 nan 8.380 nan 0.000 0.548 37 M N -2.238 117.338 119.600 -0.040 0.000 2.773 37 M HA 0.591 5.070 4.480 -0.002 0.000 0.270 37 M C -1.281 174.983 176.300 -0.059 0.000 1.238 37 M CA -0.991 54.283 55.300 -0.043 0.000 0.832 37 M CB 1.613 34.206 32.600 -0.012 0.000 1.672 37 M HN -0.072 nan 8.290 nan 0.000 0.480 38 I N 1.025 121.581 120.570 -0.023 0.000 2.569 38 I HA 0.587 4.756 4.170 -0.002 0.000 0.296 38 I C -0.734 175.496 176.117 0.189 0.000 1.028 38 I CA -0.565 60.758 61.300 0.039 0.000 1.082 38 I CB 2.581 40.545 38.000 -0.061 0.000 1.264 38 I HN 0.781 nan 8.210 nan 0.000 0.429 39 S N 3.429 119.213 115.700 0.141 0.000 2.536 39 S HA 0.455 4.923 4.470 -0.002 0.000 0.298 39 S C -1.151 173.380 174.600 -0.114 0.000 1.083 39 S CA -0.543 57.697 58.200 0.066 0.000 0.995 39 S CB 2.003 65.193 63.200 -0.017 0.000 1.058 39 S HN 0.684 nan 8.310 nan 0.000 0.488 40 C N 4.159 123.233 119.300 -0.376 0.000 2.351 40 C HA 0.674 5.133 4.460 -0.002 0.000 0.326 40 C C -0.985 173.715 174.990 -0.483 0.000 1.272 40 C CA -0.808 57.690 59.018 -0.867 0.000 1.650 40 C CB -0.752 26.160 27.740 -1.380 0.000 2.257 40 C HN 0.715 nan 8.230 nan 0.000 0.505 41 I N 7.047 127.349 120.570 -0.448 0.000 2.328 41 I HA 0.271 4.439 4.170 -0.002 0.000 0.287 41 I C 0.603 176.551 176.117 -0.281 0.000 1.012 41 I CA 0.061 61.194 61.300 -0.280 0.000 1.195 41 I CB 0.482 38.354 38.000 -0.214 0.000 1.350 41 I HN 0.839 nan 8.210 nan 0.000 0.464 42 N N 5.692 124.270 118.700 -0.202 0.000 2.364 42 N HA 0.296 5.035 4.740 -0.002 0.000 0.264 42 N C 0.791 176.245 175.510 -0.094 0.000 1.263 42 N CA -0.844 52.115 53.050 -0.152 0.000 0.959 42 N CB 1.239 39.660 38.487 -0.110 0.000 1.204 42 N HN 0.385 nan 8.380 nan 0.000 0.550 43 L N -0.657 120.530 121.223 -0.060 0.000 2.131 43 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 43 L C 1.651 178.516 176.870 -0.007 0.000 1.092 43 L CA 1.487 56.313 54.840 -0.022 0.000 0.759 43 L CB -0.786 41.267 42.059 -0.011 0.000 0.903 43 L HN 0.750 nan 8.230 nan 0.000 0.435 44 D N -0.662 119.726 120.400 -0.019 0.000 2.363 44 D HA 0.005 4.644 4.640 -0.002 0.000 0.226 44 D C 1.506 177.797 176.300 -0.015 0.000 1.020 44 D CA 0.832 54.824 54.000 -0.014 0.000 0.892 44 D CB 0.098 40.887 40.800 -0.019 0.000 0.900 44 D HN 0.275 nan 8.370 nan 0.000 0.531 45 G N 0.144 108.931 108.800 -0.021 0.000 2.175 45 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.244 45 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.244 45 G C 0.227 175.101 174.900 -0.043 0.000 0.982 45 G CA 0.068 45.156 45.100 -0.020 0.000 0.641 45 G HN 0.647 nan 8.290 nan 0.000 0.527 46 K N 0.643 121.010 120.400 -0.055 0.000 2.448 46 K HA 0.470 4.788 4.320 -0.002 0.000 0.278 46 K C 0.113 176.655 176.600 -0.096 0.000 1.009 46 K CA -0.208 56.039 56.287 -0.067 0.000 0.995 46 K CB 0.100 32.562 32.500 -0.064 0.000 0.917 46 K HN 0.257 nan 8.250 nan 0.000 0.481 47 I N 3.488 124.002 120.570 -0.094 0.000 2.354 47 I HA 0.153 4.321 4.170 -0.002 0.000 0.292 47 I C -0.336 175.702 176.117 -0.131 0.000 0.989 47 I CA -0.479 60.752 61.300 -0.116 0.000 1.188 47 I CB 2.068 40.015 38.000 -0.088 0.000 1.342 47 I HN 0.560 nan 8.210 nan 0.000 0.457 48 T N 5.522 119.977 114.554 -0.164 0.000 2.779 48 T HA 0.357 4.706 4.350 -0.002 0.000 0.280 48 T C -0.434 174.114 174.700 -0.254 0.000 0.987 48 T CA -0.706 61.264 62.100 -0.217 0.000 0.966 48 T CB 1.064 69.807 68.868 -0.209 0.000 0.933 48 T HN 0.459 nan 8.240 nan 0.000 0.442 49 E N 1.853 121.861 120.200 -0.320 0.000 2.191 49 E HA 0.313 4.662 4.350 -0.002 0.000 0.278 49 E C -1.198 175.134 176.600 -0.446 0.000 0.972 49 E CA -0.672 55.587 56.400 -0.235 0.000 0.804 49 E CB 1.429 31.046 29.700 -0.139 0.000 1.110 49 E HN 0.588 nan 8.360 nan 0.000 0.394 50 Y N 2.558 122.846 120.300 -0.019 0.000 2.842 50 Y HA 0.231 4.780 4.550 -0.002 0.000 0.334 50 Y C -2.161 173.714 175.900 -0.042 0.000 1.019 50 Y CA -2.693 55.403 58.100 -0.006 0.000 1.258 50 Y CB 0.623 39.108 38.460 0.041 0.000 1.106 50 Y HN 0.348 nan 8.280 nan 0.000 0.545 51 P HA 0.046 nan 4.420 nan 0.000 0.269 51 P C -0.169 177.148 177.300 0.030 0.000 1.209 51 P CA 0.043 63.150 63.100 0.012 0.000 0.776 51 P CB 1.207 32.900 31.700 -0.011 0.000 0.876 52 L N 4.809 126.040 121.223 0.014 0.000 2.371 52 L HA 0.173 4.511 4.340 -0.002 0.000 0.272 52 L C -0.991 175.903 176.870 0.039 0.000 1.124 52 L CA -1.652 53.213 54.840 0.042 0.000 0.816 52 L CB 0.517 42.604 42.059 0.047 0.000 1.129 52 L HN 0.269 nan 8.230 nan 0.000 0.448 53 P HA -0.036 nan 4.420 nan 0.000 0.220 53 P C 0.374 177.683 177.300 0.015 0.000 1.152 53 P CA 0.810 63.922 63.100 0.020 0.000 0.812 53 P CB 0.158 31.861 31.700 0.006 0.000 0.792 54 T N 2.837 117.406 114.554 0.025 0.000 2.743 54 T HA 0.321 4.670 4.350 -0.002 0.000 0.293 54 T C -2.446 172.268 174.700 0.023 0.000 0.945 54 T CA -1.380 60.732 62.100 0.019 0.000 1.030 54 T CB 0.719 69.599 68.868 0.020 0.000 0.912 54 T HN -0.032 nan 8.240 nan 0.000 0.483 55 P HA 0.173 nan 4.420 nan 0.000 0.272 55 P C -0.150 177.163 177.300 0.021 0.000 1.223 55 P CA -0.171 62.938 63.100 0.015 0.000 0.784 55 P CB 0.314 32.020 31.700 0.010 0.000 0.923 56 D N -0.046 120.368 120.400 0.023 0.000 2.686 56 D HA -0.200 4.439 4.640 -0.002 0.000 0.235 56 D C 0.906 177.227 176.300 0.035 0.000 1.160 56 D CA 1.239 55.257 54.000 0.029 0.000 0.645 56 D CB -1.416 39.400 40.800 0.026 0.000 1.039 56 D HN 0.503 nan 8.370 nan 0.000 0.423 57 A N 0.396 123.241 122.820 0.041 0.000 2.123 57 A HA -0.022 4.296 4.320 -0.002 0.000 0.214 57 A C 1.312 178.927 177.584 0.051 0.000 1.152 57 A CA 1.200 53.267 52.037 0.051 0.000 0.728 57 A CB 0.036 19.079 19.000 0.072 0.000 0.814 57 A HN 0.334 nan 8.150 nan 0.000 0.464 58 K N -0.192 120.237 120.400 0.050 0.000 4.007 58 K HA -0.141 4.178 4.320 -0.002 0.000 0.279 58 K C -0.315 176.299 176.600 0.023 0.000 0.919 58 K CA 0.368 56.675 56.287 0.034 0.000 0.800 58 K CB -1.719 30.777 32.500 -0.006 0.000 1.572 58 K HN 0.396 nan 8.250 nan 0.000 0.443 59 V N 4.418 124.362 119.914 0.049 0.000 2.540 59 V HA -0.049 4.070 4.120 -0.002 0.000 0.297 59 V C 1.168 177.263 176.094 0.002 0.000 1.024 59 V CA 0.353 62.689 62.300 0.059 0.000 1.105 59 V CB 0.925 32.751 31.823 0.006 0.000 0.938 59 V HN 0.586 nan 8.190 nan 0.000 0.482 60 M N 4.945 124.547 119.600 0.004 0.000 3.207 60 M HA 0.276 4.755 4.480 -0.002 0.000 0.202 60 M C 0.498 176.838 176.300 0.066 0.000 1.730 60 M CA 0.691 55.948 55.300 -0.072 0.000 1.461 60 M CB 0.242 32.762 32.600 -0.134 0.000 1.013 60 M HN 0.571 nan 8.290 nan 0.000 0.592 61 C N 2.248 121.519 119.300 -0.048 0.000 2.470 61 C HA 0.853 5.312 4.460 -0.002 0.000 0.341 61 C C 0.109 175.145 174.990 0.078 0.000 1.190 61 C CA -1.003 57.989 59.018 -0.044 0.000 1.904 61 C CB 1.682 29.252 27.740 -0.283 0.000 2.354 61 C HN 0.580 nan 8.230 nan 0.000 0.509 62 L N -0.079 121.206 121.223 0.104 0.000 2.479 62 L HA 0.961 5.299 4.340 -0.002 0.000 0.255 62 L C -0.823 176.122 176.870 0.126 0.000 1.026 62 L CA -0.084 54.845 54.840 0.150 0.000 0.842 62 L CB 2.064 44.203 42.059 0.134 0.000 1.444 62 L HN 0.626 nan 8.230 nan 0.000 0.409 63 T N 0.686 115.319 114.554 0.132 0.000 2.853 63 T HA 0.647 4.995 4.350 -0.002 0.000 0.311 63 T C -1.495 173.249 174.700 0.074 0.000 1.307 63 T CA -0.431 61.732 62.100 0.104 0.000 1.019 63 T CB 1.618 70.556 68.868 0.117 0.000 1.264 63 T HN 0.600 nan 8.240 nan 0.000 0.497 64 I N 3.603 124.192 120.570 0.031 0.000 2.339 64 I HA 0.380 4.549 4.170 -0.002 0.000 0.290 64 I C 0.902 177.056 176.117 0.062 0.000 0.994 64 I CA -0.718 60.578 61.300 -0.007 0.000 1.191 64 I CB 1.883 39.834 38.000 -0.082 0.000 1.343 64 I HN 0.727 nan 8.210 nan 0.000 0.458 65 S N 3.390 119.166 115.700 0.127 0.000 2.600 65 S HA 0.162 4.630 4.470 -0.002 0.000 0.265 65 S C 1.184 175.827 174.600 0.072 0.000 1.325 65 S CA -0.554 57.709 58.200 0.104 0.000 1.002 65 S CB 1.324 64.633 63.200 0.181 0.000 0.921 65 S HN 0.614 nan 8.310 nan 0.000 0.554 66 S N 0.849 116.583 115.700 0.057 0.000 2.402 66 S HA -0.122 4.347 4.470 -0.002 0.000 0.233 66 S C 0.878 175.510 174.600 0.054 0.000 1.030 66 S CA 1.556 59.786 58.200 0.050 0.000 1.003 66 S CB -0.547 62.679 63.200 0.044 0.000 0.813 66 S HN 0.781 nan 8.310 nan 0.000 0.477 67 D N 0.065 120.508 120.400 0.072 0.000 2.328 67 D HA 0.254 4.892 4.640 -0.002 0.000 0.226 67 D C 1.396 177.731 176.300 0.060 0.000 1.066 67 D CA 0.626 54.668 54.000 0.070 0.000 0.861 67 D CB -0.040 40.814 40.800 0.089 0.000 0.912 67 D HN 0.470 nan 8.370 nan 0.000 0.521 68 G N 1.260 110.090 108.800 0.050 0.000 2.143 68 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.249 68 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.249 68 G C 0.123 174.999 174.900 -0.040 0.000 0.981 68 G CA -0.096 45.013 45.100 0.014 0.000 0.665 68 G HN 0.374 nan 8.290 nan 0.000 0.528 69 E N -0.573 119.625 120.200 -0.004 0.000 2.283 69 E HA 0.514 4.862 4.350 -0.002 0.000 0.271 69 E C -0.036 176.469 176.600 -0.158 0.000 1.031 69 E CA -0.777 55.556 56.400 -0.112 0.000 0.868 69 E CB 2.079 31.728 29.700 -0.085 0.000 1.094 69 E HN 0.083 nan 8.360 nan 0.000 0.401 70 V N 2.763 122.443 119.914 -0.389 0.000 2.364 70 V HA 0.174 4.292 4.120 -0.002 0.000 0.272 70 V C -0.874 175.122 176.094 -0.165 0.000 1.036 70 V CA -0.580 61.497 62.300 -0.370 0.000 0.880 70 V CB -0.144 31.217 31.823 -0.770 0.000 0.991 70 V HN 0.555 nan 8.190 nan 0.000 0.460 71 W N 5.867 127.135 121.300 -0.054 0.000 2.512 71 W HA 0.781 5.440 4.660 -0.002 0.000 0.335 71 W C -0.287 176.284 176.519 0.085 0.000 1.088 71 W CA -0.620 56.701 57.345 -0.041 0.000 1.236 71 W CB 1.496 30.916 29.460 -0.065 0.000 1.307 71 W HN 0.588 nan 8.180 nan 0.000 0.567 72 F N -0.757 119.266 119.950 0.121 0.000 2.686 72 F HA 0.752 5.279 4.527 -0.001 0.000 0.311 72 F C -0.450 175.345 175.800 -0.007 0.000 1.128 72 F CA -1.535 56.484 58.000 0.033 0.000 0.946 72 F CB 0.875 39.868 39.000 -0.012 0.000 1.336 72 F HN 0.200 nan 8.300 nan 0.000 0.457 73 T N -1.362 113.298 114.554 0.178 0.000 2.829 73 T HA 0.517 4.865 4.350 -0.002 0.000 0.282 73 T C -0.861 173.930 174.700 0.151 0.000 0.990 73 T CA -0.685 61.442 62.100 0.044 0.000 1.028 73 T CB 1.534 70.396 68.868 -0.009 0.000 0.951 73 T HN 0.732 nan 8.240 nan 0.000 0.460 74 E N 2.696 122.940 120.200 0.073 0.000 2.103 74 E HA 0.182 4.531 4.350 -0.002 0.000 0.254 74 E C 0.511 177.138 176.600 0.046 0.000 0.940 74 E CA -0.382 56.072 56.400 0.090 0.000 0.771 74 E CB 0.854 30.604 29.700 0.084 0.000 1.153 74 E HN 0.807 nan 8.360 nan 0.000 0.428 75 N N 2.843 121.576 118.700 0.055 0.000 2.188 75 N HA -0.154 4.585 4.740 -0.002 0.000 0.184 75 N C 1.606 177.142 175.510 0.043 0.000 1.018 75 N CA 1.564 54.652 53.050 0.064 0.000 0.858 75 N CB 0.199 38.739 38.487 0.088 0.000 0.989 75 N HN 0.419 nan 8.380 nan 0.000 0.426 76 A N -0.502 122.338 122.820 0.033 0.000 2.021 76 A HA 0.383 4.702 4.320 -0.002 0.000 0.216 76 A C 1.968 179.567 177.584 0.025 0.000 1.163 76 A CA 1.026 53.080 52.037 0.028 0.000 0.676 76 A CB -0.421 18.594 19.000 0.025 0.000 0.818 76 A HN 0.377 nan 8.150 nan 0.000 0.453 77 A N -1.128 121.707 122.820 0.025 0.000 2.275 77 A HA 0.249 4.568 4.320 -0.002 0.000 0.212 77 A C 0.847 178.434 177.584 0.006 0.000 1.201 77 A CA 0.543 52.590 52.037 0.017 0.000 0.843 77 A CB -0.624 18.389 19.000 0.021 0.000 0.873 77 A HN 0.651 nan 8.150 nan 0.000 0.492 78 N N -0.807 117.896 118.700 0.005 0.000 2.783 78 N HA -0.139 4.599 4.740 -0.002 0.000 0.247 78 N C -0.964 174.529 175.510 -0.029 0.000 1.089 78 N CA 0.869 53.916 53.050 -0.005 0.000 0.690 78 N CB -0.759 37.729 38.487 0.002 0.000 0.991 78 N HN 0.632 nan 8.380 nan 0.000 0.552 79 K N 0.449 120.817 120.400 -0.054 0.000 2.477 79 K HA 0.535 4.854 4.320 -0.002 0.000 0.255 79 K C -0.539 175.951 176.600 -0.184 0.000 0.952 79 K CA -0.872 55.358 56.287 -0.096 0.000 0.826 79 K CB 1.616 34.071 32.500 -0.075 0.000 1.331 79 K HN -0.017 nan 8.250 nan 0.000 0.437 80 I N 1.771 122.200 120.570 -0.236 0.000 2.354 80 I HA 0.367 4.535 4.170 -0.002 0.000 0.292 80 I C 0.580 176.475 176.117 -0.371 0.000 0.989 80 I CA -0.253 60.852 61.300 -0.324 0.000 1.188 80 I CB 0.959 38.758 38.000 -0.335 0.000 1.342 80 I HN 0.747 nan 8.210 nan 0.000 0.457 81 G N 5.706 113.960 108.800 -0.911 0.000 2.489 81 G HA2 0.741 4.700 3.960 -0.002 0.000 0.327 81 G HA3 0.741 4.700 3.960 -0.002 0.000 0.327 81 G C -0.868 173.270 174.900 -1.271 0.000 1.189 81 G CA -0.713 43.537 45.100 -1.417 0.000 0.962 81 G HN 0.607 nan 8.290 nan 0.000 0.486 82 R N 0.860 120.843 120.500 -0.862 0.000 2.522 82 R HA 0.392 4.730 4.340 -0.002 0.000 0.283 82 R C -1.462 174.597 176.300 -0.402 0.000 1.074 82 R CA -0.676 54.917 56.100 -0.844 0.000 0.925 82 R CB 1.396 30.928 30.300 -1.280 0.000 1.205 82 R HN 0.447 nan 8.270 nan 0.000 0.436 83 I N 4.612 124.997 120.570 -0.308 0.000 2.312 83 I HA 0.208 4.376 4.170 -0.002 0.000 0.290 83 I C 0.942 176.892 176.117 -0.278 0.000 1.008 83 I CA -0.734 60.425 61.300 -0.236 0.000 1.226 83 I CB 1.745 39.549 38.000 -0.327 0.000 1.371 83 I HN 0.693 nan 8.210 nan 0.000 0.468 84 T N 2.409 116.854 114.554 -0.182 0.000 2.788 84 T HA 0.256 4.604 4.350 -0.002 0.000 0.280 84 T C 1.180 175.841 174.700 -0.064 0.000 0.984 84 T CA -0.736 61.288 62.100 -0.127 0.000 0.972 84 T CB 1.289 70.107 68.868 -0.083 0.000 1.039 84 T HN 0.401 nan 8.240 nan 0.000 0.530 85 K N 0.826 121.209 120.400 -0.029 0.000 2.211 85 K HA -0.073 4.245 4.320 -0.002 0.000 0.204 85 K C 2.009 178.637 176.600 0.047 0.000 1.047 85 K CA 1.124 57.422 56.287 0.018 0.000 0.935 85 K CB -0.257 32.257 32.500 0.023 0.000 0.728 85 K HN 0.730 nan 8.250 nan 0.000 0.452 86 K N -0.322 120.099 120.400 0.035 0.000 2.525 86 K HA 0.046 4.364 4.320 -0.002 0.000 0.192 86 K C 1.003 177.658 176.600 0.091 0.000 1.029 86 K CA 0.912 57.230 56.287 0.052 0.000 1.029 86 K CB -0.078 32.440 32.500 0.031 0.000 0.814 86 K HN 0.202 nan 8.250 nan 0.000 0.503 87 G N 1.540 110.410 108.800 0.116 0.000 2.141 87 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.231 87 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.231 87 G C -0.043 174.974 174.900 0.195 0.000 0.984 87 G CA -0.084 45.165 45.100 0.248 0.000 0.660 87 G HN 0.327 nan 8.290 nan 0.000 0.525 88 I N 1.258 121.873 120.570 0.076 0.000 2.385 88 I HA 0.428 4.597 4.170 -0.002 0.000 0.294 88 I C 0.825 176.941 176.117 -0.001 0.000 0.988 88 I CA -0.901 60.423 61.300 0.041 0.000 1.265 88 I CB 1.251 39.253 38.000 0.003 0.000 1.388 88 I HN -0.012 nan 8.210 nan 0.000 0.480 89 I N 6.024 126.603 120.570 0.015 0.000 2.365 89 I HA 0.210 4.378 4.170 -0.002 0.000 0.291 89 I C -0.024 176.028 176.117 -0.110 0.000 1.004 89 I CA -0.426 60.868 61.300 -0.011 0.000 1.311 89 I CB 1.109 39.167 38.000 0.096 0.000 1.401 89 I HN 0.433 nan 8.210 nan 0.000 0.491 90 K N 6.334 126.595 120.400 -0.232 0.000 2.270 90 K HA 0.458 4.777 4.320 -0.002 0.000 0.255 90 K C -1.027 175.263 176.600 -0.517 0.000 0.936 90 K CA -0.416 55.645 56.287 -0.377 0.000 0.809 90 K CB 1.360 33.592 32.500 -0.447 0.000 1.131 90 K HN 0.479 nan 8.250 nan 0.000 0.427 91 E N 2.949 122.839 120.200 -0.516 0.000 2.199 91 E HA 0.281 4.630 4.350 -0.002 0.000 0.269 91 E C -1.220 175.025 176.600 -0.591 0.000 0.899 91 E CA -0.881 55.242 56.400 -0.461 0.000 0.772 91 E CB 1.451 31.015 29.700 -0.227 0.000 1.155 91 E HN 0.467 nan 8.360 nan 0.000 0.408 92 Y N 0.738 120.945 120.300 -0.154 0.000 2.328 92 Y HA 0.236 4.785 4.550 -0.002 0.000 0.337 92 Y C 0.291 176.127 175.900 -0.107 0.000 0.966 92 Y CA -0.850 57.187 58.100 -0.105 0.000 1.136 92 Y CB 1.783 40.194 38.460 -0.080 0.000 1.170 92 Y HN 0.316 nan 8.280 nan 0.000 0.470 93 T N 5.051 119.632 114.554 0.045 0.000 2.869 93 T HA 0.322 4.671 4.350 -0.002 0.000 0.295 93 T C 0.273 174.988 174.700 0.026 0.000 0.987 93 T CA -0.553 61.554 62.100 0.011 0.000 1.109 93 T CB 0.270 69.138 68.868 -0.001 0.000 0.932 93 T HN 0.381 nan 8.240 nan 0.000 0.518 94 L N 5.881 127.108 121.223 0.007 0.000 2.439 94 L HA 0.194 4.532 4.340 -0.002 0.000 0.269 94 L C -0.691 176.188 176.870 0.014 0.000 1.179 94 L CA -1.706 53.147 54.840 0.022 0.000 0.828 94 L CB 0.532 42.610 42.059 0.033 0.000 1.106 94 L HN 0.491 nan 8.230 nan 0.000 0.467 95 P HA -0.084 nan 4.420 nan 0.000 0.217 95 P C -0.188 177.107 177.300 -0.008 0.000 1.151 95 P CA 1.070 64.167 63.100 -0.005 0.000 0.828 95 P CB 0.201 31.890 31.700 -0.019 0.000 0.788 96 N N 0.918 119.614 118.700 -0.007 0.000 2.438 96 N HA 0.273 5.012 4.740 -0.002 0.000 0.282 96 N C -2.541 172.967 175.510 -0.003 0.000 1.037 96 N CA -1.646 51.398 53.050 -0.010 0.000 0.942 96 N CB 0.497 38.974 38.487 -0.017 0.000 1.136 96 N HN 0.030 nan 8.380 nan 0.000 0.481 97 P HA 0.018 nan 4.420 nan 0.000 0.267 97 P C -0.467 176.834 177.300 0.002 0.000 1.200 97 P CA 0.397 63.497 63.100 0.000 0.000 0.772 97 P CB 0.387 32.087 31.700 -0.000 0.000 0.855 98 D N 0.554 120.958 120.400 0.006 0.000 2.723 98 D HA -0.133 4.506 4.640 -0.002 0.000 0.236 98 D C 0.466 176.769 176.300 0.006 0.000 1.138 98 D CA 0.948 54.954 54.000 0.009 0.000 0.676 98 D CB -1.652 39.154 40.800 0.010 0.000 1.069 98 D HN 0.247 nan 8.370 nan 0.000 0.430 99 S N -0.620 115.086 115.700 0.010 0.000 2.436 99 S HA 0.194 4.662 4.470 -0.002 0.000 0.228 99 S C 1.242 175.856 174.600 0.023 0.000 1.014 99 S CA 0.671 58.879 58.200 0.012 0.000 0.950 99 S CB 0.231 63.453 63.200 0.036 0.000 0.784 99 S HN 0.992 nan 8.310 nan 0.000 0.504 100 A N 1.775 124.616 122.820 0.036 0.000 2.475 100 A HA -0.105 4.213 4.320 -0.002 0.000 0.295 100 A C -2.402 175.243 177.584 0.102 0.000 1.457 100 A CA -0.010 52.062 52.037 0.058 0.000 0.734 100 A CB -1.778 17.250 19.000 0.047 0.000 1.118 100 A HN 0.363 nan 8.150 nan 0.000 0.400 101 P HA 0.346 nan 4.420 nan 0.000 0.271 101 P C 0.142 177.563 177.300 0.202 0.000 1.218 101 P CA 0.526 63.716 63.100 0.149 0.000 0.780 101 P CB 0.890 32.600 31.700 0.017 0.000 0.901 102 Y N 2.367 122.706 120.300 0.065 0.000 2.898 102 Y HA 0.404 4.953 4.550 -0.003 0.000 0.123 102 Y C 1.144 177.029 175.900 -0.024 0.000 0.900 102 Y CA 0.790 58.896 58.100 0.010 0.000 1.879 102 Y CB -0.106 38.361 38.460 0.012 0.000 1.237 102 Y HN 0.439 nan 8.280 nan 0.000 0.256 103 G N 1.981 110.709 108.800 -0.119 0.000 2.544 103 G HA2 0.385 4.344 3.960 -0.002 0.000 0.242 103 G HA3 0.385 4.344 3.960 -0.002 0.000 0.242 103 G C -1.224 173.704 174.900 0.047 0.000 1.247 103 G CA 0.064 45.047 45.100 -0.195 0.000 0.840 103 G HN 0.462 nan 8.290 nan 0.000 0.578 104 I N -0.240 120.365 120.570 0.059 0.000 2.841 104 I HA 0.665 4.833 4.170 -0.002 0.000 0.298 104 I C -0.527 175.680 176.117 0.150 0.000 1.304 104 I CA -0.370 61.026 61.300 0.160 0.000 1.019 104 I CB 2.550 40.634 38.000 0.139 0.000 1.282 104 I HN 0.767 nan 8.210 nan 0.000 0.432 105 T N 4.133 118.785 114.554 0.163 0.000 2.733 105 T HA 0.239 4.588 4.350 -0.002 0.000 0.312 105 T C -1.889 172.876 174.700 0.109 0.000 1.590 105 T CA -0.526 61.651 62.100 0.129 0.000 1.005 105 T CB 1.578 70.527 68.868 0.134 0.000 1.528 105 T HN 0.718 nan 8.240 nan 0.000 0.496 106 E N 0.514 120.755 120.200 0.068 0.000 2.249 106 E HA 0.598 4.947 4.350 -0.002 0.000 0.280 106 E C 0.359 176.989 176.600 0.050 0.000 1.016 106 E CA -0.567 55.865 56.400 0.053 0.000 0.830 106 E CB 0.939 30.647 29.700 0.014 0.000 1.081 106 E HN 0.755 nan 8.360 nan 0.000 0.395 107 G N 2.963 111.834 108.800 0.118 0.000 2.555 107 G HA2 0.209 4.167 3.960 -0.002 0.000 0.292 107 G HA3 0.209 4.167 3.960 -0.002 0.000 0.292 107 G C -1.654 173.245 174.900 -0.001 0.000 1.271 107 G CA -0.951 44.109 45.100 -0.067 0.000 1.004 107 G HN 0.517 nan 8.290 nan 0.000 0.497 108 P HA -0.051 nan 4.420 nan 0.000 0.220 108 P C 0.617 177.937 177.300 0.035 0.000 1.148 108 P CA 0.886 63.981 63.100 -0.008 0.000 0.803 108 P CB 0.339 32.019 31.700 -0.033 0.000 0.782 109 N N -1.359 117.386 118.700 0.075 0.000 2.214 109 N HA 0.183 4.922 4.740 -0.002 0.000 0.214 109 N C 1.298 176.847 175.510 0.065 0.000 1.132 109 N CA 0.750 53.843 53.050 0.071 0.000 0.856 109 N CB 0.497 39.035 38.487 0.084 0.000 1.020 109 N HN 0.189 nan 8.380 nan 0.000 0.509 110 G N 0.199 109.040 108.800 0.069 0.000 2.194 110 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.236 110 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.236 110 G C -0.239 174.661 174.900 0.000 0.000 0.987 110 G CA -0.213 44.907 45.100 0.034 0.000 0.635 110 G HN 0.274 nan 8.290 nan 0.000 0.520 111 D N 0.532 120.956 120.400 0.040 0.000 2.360 111 D HA 0.465 5.104 4.640 -0.002 0.000 0.242 111 D C 0.850 177.112 176.300 -0.064 0.000 1.184 111 D CA -0.011 53.940 54.000 -0.082 0.000 0.930 111 D CB 0.737 41.451 40.800 -0.142 0.000 1.161 111 D HN 0.105 nan 8.370 nan 0.000 0.447 112 I N 1.244 121.622 120.570 -0.319 0.000 2.321 112 I HA 0.202 4.370 4.170 -0.002 0.000 0.291 112 I C -0.427 175.645 176.117 -0.075 0.000 0.998 112 I CA -0.519 60.606 61.300 -0.292 0.000 1.227 112 I CB 0.356 37.830 38.000 -0.877 0.000 1.368 112 I HN 0.215 nan 8.210 nan 0.000 0.466 113 W N 7.750 128.997 121.300 -0.087 0.000 2.570 113 W HA 0.634 5.292 4.660 -0.003 0.000 0.337 113 W C -0.340 176.179 176.519 0.000 0.000 1.067 113 W CA -0.408 56.861 57.345 -0.128 0.000 1.229 113 W CB 1.371 30.751 29.460 -0.133 0.000 1.355 113 W HN 0.300 nan 8.180 nan 0.000 0.555 114 F N -0.911 119.114 119.950 0.125 0.000 2.668 114 F HA 0.718 5.244 4.527 -0.002 0.000 0.309 114 F C -0.235 175.577 175.800 0.020 0.000 1.117 114 F CA -1.586 56.446 58.000 0.054 0.000 0.951 114 F CB 0.555 39.560 39.000 0.008 0.000 1.323 114 F HN 0.227 nan 8.300 nan 0.000 0.451 115 T N -1.564 113.086 114.554 0.161 0.000 2.922 115 T HA 0.554 4.903 4.350 -0.002 0.000 0.285 115 T C -0.760 174.058 174.700 0.196 0.000 1.005 115 T CA -0.695 61.444 62.100 0.064 0.000 1.061 115 T CB 1.583 70.512 68.868 0.102 0.000 1.007 115 T HN 0.739 nan 8.240 nan 0.000 0.502 116 E N 2.399 122.647 120.200 0.082 0.000 2.207 116 E HA 0.224 4.572 4.350 -0.002 0.000 0.250 116 E C 0.694 177.291 176.600 -0.005 0.000 0.890 116 E CA -0.409 56.043 56.400 0.087 0.000 0.749 116 E CB 1.668 31.403 29.700 0.058 0.000 1.193 116 E HN 0.689 nan 8.360 nan 0.000 0.423 117 M N 2.778 122.388 119.600 0.015 0.000 2.077 117 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 117 M C 0.971 177.068 176.300 -0.337 0.000 1.070 117 M CA 2.038 57.297 55.300 -0.068 0.000 1.125 117 M CB 0.042 32.661 32.600 0.031 0.000 1.339 117 M HN 0.369 nan 8.290 nan 0.000 0.409 118 N N -0.160 118.403 118.700 -0.229 0.000 2.354 118 N HA -0.006 4.732 4.740 -0.002 0.000 0.179 118 N C 1.559 176.937 175.510 -0.220 0.000 1.021 118 N CA 1.146 54.019 53.050 -0.295 0.000 0.887 118 N CB -0.390 38.050 38.487 -0.079 0.000 0.974 118 N HN 0.474 nan 8.380 nan 0.000 0.437 119 G N 0.557 109.280 108.800 -0.130 0.000 2.448 119 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.219 119 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.219 119 G C 0.429 175.264 174.900 -0.109 0.000 1.127 119 G CA 0.430 45.477 45.100 -0.088 0.000 0.766 119 G HN 0.502 nan 8.290 nan 0.000 0.552 120 N N -0.708 117.900 118.700 -0.153 0.000 2.740 120 N HA -0.167 4.572 4.740 -0.002 0.000 0.248 120 N C -0.409 175.049 175.510 -0.086 0.000 1.062 120 N CA 0.490 53.464 53.050 -0.127 0.000 0.704 120 N CB -0.439 37.981 38.487 -0.112 0.000 0.968 120 N HN 0.480 nan 8.380 nan 0.000 0.547 121 R N -0.049 120.393 120.500 -0.096 0.000 2.774 121 R HA 0.543 4.881 4.340 -0.002 0.000 0.272 121 R C -0.523 175.677 176.300 -0.168 0.000 1.000 121 R CA -0.911 55.127 56.100 -0.103 0.000 0.906 121 R CB 1.103 31.348 30.300 -0.093 0.000 1.227 121 R HN -0.016 nan 8.270 nan 0.000 0.468 122 I N 1.082 121.542 120.570 -0.183 0.000 2.437 122 I HA 0.440 4.608 4.170 -0.002 0.000 0.298 122 I C 0.762 176.700 176.117 -0.298 0.000 0.984 122 I CA -0.262 60.884 61.300 -0.257 0.000 1.214 122 I CB 1.323 39.196 38.000 -0.213 0.000 1.365 122 I HN 0.768 nan 8.210 nan 0.000 0.469 123 G N 5.110 113.456 108.800 -0.756 0.000 2.473 123 G HA2 0.742 4.701 3.960 -0.002 0.000 0.321 123 G HA3 0.742 4.701 3.960 -0.002 0.000 0.321 123 G C -0.934 173.117 174.900 -1.415 0.000 1.200 123 G CA -0.691 43.643 45.100 -1.277 0.000 0.963 123 G HN 0.584 nan 8.290 nan 0.000 0.483 124 R N 0.726 120.627 120.500 -0.997 0.000 2.515 124 R HA 0.523 4.861 4.340 -0.002 0.000 0.278 124 R C -2.098 173.932 176.300 -0.451 0.000 1.107 124 R CA -0.675 54.882 56.100 -0.905 0.000 0.945 124 R CB 1.796 31.346 30.300 -1.250 0.000 1.219 124 R HN 0.524 nan 8.270 nan 0.000 0.434 125 I N 3.687 124.066 120.570 -0.320 0.000 2.533 125 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 125 I C -0.062 175.855 176.117 -0.333 0.000 1.056 125 I CA -0.429 60.718 61.300 -0.254 0.000 1.057 125 I CB 2.347 40.248 38.000 -0.166 0.000 1.240 125 I HN 0.851 nan 8.210 nan 0.000 0.423 126 T N 1.019 115.423 114.554 -0.251 0.000 2.824 126 T HA 0.180 4.529 4.350 -0.002 0.000 0.277 126 T C 0.782 175.419 174.700 -0.106 0.000 0.975 126 T CA -0.148 61.846 62.100 -0.178 0.000 0.966 126 T CB 1.256 70.053 68.868 -0.118 0.000 1.054 126 T HN 0.708 nan 8.240 nan 0.000 0.533 127 D N -0.199 120.186 120.400 -0.025 0.000 2.182 127 D HA -0.136 4.502 4.640 -0.002 0.000 0.201 127 D C 1.234 177.599 176.300 0.107 0.000 0.986 127 D CA 1.309 55.369 54.000 0.100 0.000 0.847 127 D CB -0.340 40.508 40.800 0.080 0.000 0.942 127 D HN 0.707 nan 8.370 nan 0.000 0.467 128 D N -1.708 118.713 120.400 0.034 0.000 2.328 128 D HA 0.256 4.894 4.640 -0.002 0.000 0.226 128 D C 1.042 177.341 176.300 -0.002 0.000 1.066 128 D CA 0.765 54.785 54.000 0.034 0.000 0.861 128 D CB 0.213 41.022 40.800 0.014 0.000 0.912 128 D HN 0.304 nan 8.370 nan 0.000 0.521 129 G N 1.177 109.906 108.800 -0.118 0.000 2.136 129 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 129 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 129 G C 0.344 175.070 174.900 -0.290 0.000 0.989 129 G CA -0.302 44.546 45.100 -0.420 0.000 0.682 129 G HN 0.213 nan 8.290 nan 0.000 0.522 130 K N 0.836 121.128 120.400 -0.181 0.000 2.297 130 K HA 0.524 4.842 4.320 -0.002 0.000 0.286 130 K C 0.232 176.727 176.600 -0.175 0.000 1.053 130 K CA -0.540 55.662 56.287 -0.143 0.000 0.940 130 K CB 0.212 32.648 32.500 -0.107 0.000 1.019 130 K HN 0.319 nan 8.250 nan 0.000 0.475 131 I N 4.588 125.071 120.570 -0.145 0.000 2.331 131 I HA 0.313 4.481 4.170 -0.002 0.000 0.292 131 I C 0.399 176.406 176.117 -0.184 0.000 0.998 131 I CA -0.603 60.618 61.300 -0.132 0.000 1.267 131 I CB 1.363 39.333 38.000 -0.050 0.000 1.386 131 I HN 0.464 nan 8.210 nan 0.000 0.476 132 R N 5.459 125.793 120.500 -0.278 0.000 2.750 132 R HA 0.602 4.940 4.340 -0.002 0.000 0.281 132 R C -1.249 174.730 176.300 -0.535 0.000 0.972 132 R CA -0.478 55.386 56.100 -0.394 0.000 0.912 132 R CB 1.897 31.941 30.300 -0.428 0.000 1.187 132 R HN 0.601 nan 8.270 nan 0.000 0.464 133 E N 1.953 121.792 120.200 -0.602 0.000 2.343 133 E HA 0.324 4.672 4.350 -0.002 0.000 0.270 133 E C -1.672 174.490 176.600 -0.730 0.000 0.895 133 E CA -0.812 55.257 56.400 -0.551 0.000 0.767 133 E CB 2.277 31.810 29.700 -0.278 0.000 1.248 133 E HN 0.425 nan 8.360 nan 0.000 0.440 134 Y N 0.644 120.842 120.300 -0.170 0.000 2.326 134 Y HA 0.219 4.767 4.550 -0.002 0.000 0.329 134 Y C -0.063 175.775 175.900 -0.104 0.000 0.973 134 Y CA -1.043 56.990 58.100 -0.112 0.000 1.162 134 Y CB 1.426 39.837 38.460 -0.082 0.000 1.147 134 Y HN 0.250 nan 8.280 nan 0.000 0.456 135 E N 3.999 124.217 120.200 0.030 0.000 2.316 135 E HA 0.201 4.549 4.350 -0.002 0.000 0.275 135 E C -0.335 176.278 176.600 0.022 0.000 1.029 135 E CA -0.244 56.155 56.400 -0.001 0.000 0.871 135 E CB 1.232 30.922 29.700 -0.015 0.000 1.022 135 E HN 0.640 nan 8.360 nan 0.000 0.418 136 L N 5.082 126.310 121.223 0.009 0.000 2.439 136 L HA 0.077 4.416 4.340 -0.002 0.000 0.269 136 L C -0.838 176.045 176.870 0.022 0.000 1.179 136 L CA -1.316 53.544 54.840 0.033 0.000 0.828 136 L CB 0.107 42.197 42.059 0.051 0.000 1.106 136 L HN 0.343 nan 8.230 nan 0.000 0.467 137 P HA -0.065 nan 4.420 nan 0.000 0.221 137 P C -0.247 177.056 177.300 0.006 0.000 1.150 137 P CA 1.038 64.142 63.100 0.006 0.000 0.800 137 P CB 0.274 31.971 31.700 -0.006 0.000 0.787 138 N N 0.941 119.650 118.700 0.015 0.000 2.392 138 N HA 0.139 4.878 4.740 -0.002 0.000 0.283 138 N C -0.011 175.514 175.510 0.024 0.000 1.003 138 N CA -0.554 52.506 53.050 0.018 0.000 0.892 138 N CB 1.512 40.012 38.487 0.022 0.000 1.193 138 N HN -0.114 nan 8.380 nan 0.000 0.487 139 K N 0.306 120.719 120.400 0.021 0.000 2.469 139 K HA 0.106 4.425 4.320 -0.002 0.000 0.274 139 K C 1.135 177.765 176.600 0.050 0.000 0.983 139 K CA 0.185 56.485 56.287 0.021 0.000 0.974 139 K CB -0.041 32.472 32.500 0.022 0.000 0.913 139 K HN 0.887 nan 8.250 nan 0.000 0.493 140 G N 1.636 110.462 108.800 0.044 0.000 2.221 140 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.265 140 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.265 140 G C 0.865 175.906 174.900 0.234 0.000 1.041 140 G CA 0.617 45.803 45.100 0.142 0.000 0.807 140 G HN 0.465 nan 8.290 nan 0.000 0.502 141 S N -1.014 114.759 115.700 0.122 0.000 2.428 141 S HA 0.100 4.568 4.470 -0.002 0.000 0.230 141 S C 1.006 175.766 174.600 0.265 0.000 1.014 141 S CA 0.795 59.096 58.200 0.168 0.000 0.957 141 S CB -0.207 63.066 63.200 0.121 0.000 0.784 141 S HN 0.995 nan 8.310 nan 0.000 0.499 142 Y N 0.604 120.942 120.300 0.064 0.000 3.001 142 Y HA -0.139 4.409 4.550 -0.002 0.000 0.187 142 Y C -2.479 173.481 175.900 0.100 0.000 1.462 142 Y CA -0.623 57.513 58.100 0.061 0.000 0.936 142 Y CB -1.878 36.608 38.460 0.043 0.000 1.337 142 Y HN 0.215 nan 8.280 nan 0.000 0.428 143 P HA 0.179 nan 4.420 nan 0.000 0.271 143 P C 0.157 177.597 177.300 0.233 0.000 1.216 143 P CA 0.289 63.522 63.100 0.221 0.000 0.776 143 P CB 2.095 33.835 31.700 0.066 0.000 0.881 144 S N 1.562 117.466 115.700 0.341 0.000 3.420 144 S HA 0.338 4.807 4.470 -0.002 0.000 0.173 144 S C 0.070 174.992 174.600 0.536 0.000 0.800 144 S CA 0.041 58.497 58.200 0.426 0.000 0.963 144 S CB -0.332 63.119 63.200 0.418 0.000 1.236 144 S HN 0.306 nan 8.310 nan 0.000 0.827 145 F N 1.408 121.589 119.950 0.386 0.000 2.370 145 F HA 0.636 5.162 4.527 -0.003 0.000 0.324 145 F C 0.080 176.057 175.800 0.295 0.000 1.116 145 F CA -0.531 57.651 58.000 0.304 0.000 1.123 145 F CB 0.666 39.802 39.000 0.228 0.000 1.238 145 F HN 0.182 nan 8.300 nan 0.000 0.536 146 I N 0.541 121.370 120.570 0.431 0.000 2.802 146 I HA 0.516 4.685 4.170 -0.002 0.000 0.298 146 I C -1.044 175.252 176.117 0.299 0.000 1.176 146 I CA 0.029 61.545 61.300 0.360 0.000 1.025 146 I CB 2.302 40.462 38.000 0.267 0.000 1.243 146 I HN 0.563 nan 8.210 nan 0.000 0.424 147 T N 5.809 120.528 114.554 0.275 0.000 2.868 147 T HA 0.459 4.808 4.350 -0.002 0.000 0.306 147 T C -1.785 173.023 174.700 0.181 0.000 1.224 147 T CA -0.464 61.766 62.100 0.217 0.000 1.012 147 T CB 1.505 70.507 68.868 0.224 0.000 1.221 147 T HN 0.462 nan 8.240 nan 0.000 0.499 148 L N 3.376 124.671 121.223 0.120 0.000 2.265 148 L HA 0.752 5.090 4.340 -0.002 0.000 0.288 148 L C 0.705 177.651 176.870 0.126 0.000 1.058 148 L CA 0.249 55.140 54.840 0.084 0.000 0.809 148 L CB 0.422 42.494 42.059 0.021 0.000 1.179 148 L HN 0.762 nan 8.230 nan 0.000 0.429 149 G N 2.126 111.062 108.800 0.228 0.000 2.562 149 G HA2 0.330 4.289 3.960 -0.002 0.000 0.275 149 G HA3 0.330 4.289 3.960 -0.002 0.000 0.275 149 G C 0.698 175.645 174.900 0.078 0.000 1.196 149 G CA 0.121 45.289 45.100 0.114 0.000 0.908 149 G HN 0.836 nan 8.290 nan 0.000 0.524 150 S N -0.846 114.862 115.700 0.013 0.000 2.515 150 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 150 S C 1.290 175.920 174.600 0.050 0.000 0.987 150 S CA 1.307 59.521 58.200 0.023 0.000 0.936 150 S CB -0.023 63.175 63.200 -0.004 0.000 0.766 150 S HN 0.653 nan 8.310 nan 0.000 0.528 151 D N 0.868 121.328 120.400 0.100 0.000 2.328 151 D HA 0.057 4.696 4.640 -0.002 0.000 0.221 151 D C 0.215 176.565 176.300 0.083 0.000 1.072 151 D CA -0.152 53.913 54.000 0.108 0.000 0.850 151 D CB -0.894 40.011 40.800 0.175 0.000 0.922 151 D HN 0.230 nan 8.370 nan 0.000 0.516 152 N N -0.543 118.198 118.700 0.069 0.000 2.753 152 N HA -0.160 4.579 4.740 -0.002 0.000 0.251 152 N C -0.165 175.310 175.510 -0.059 0.000 1.097 152 N CA 1.012 54.067 53.050 0.008 0.000 0.786 152 N CB -1.458 37.025 38.487 -0.006 0.000 1.137 152 N HN 0.564 nan 8.380 nan 0.000 0.566 153 A N 0.140 122.950 122.820 -0.018 0.000 2.282 153 A HA 0.700 5.019 4.320 -0.002 0.000 0.319 153 A C 0.329 177.798 177.584 -0.193 0.000 1.121 153 A CA -0.481 51.443 52.037 -0.188 0.000 0.836 153 A CB 0.907 19.757 19.000 -0.250 0.000 1.146 153 A HN 0.117 nan 8.150 nan 0.000 0.494 154 L N 0.380 121.360 121.223 -0.404 0.000 2.312 154 L HA 0.349 4.688 4.340 -0.002 0.000 0.281 154 L C -1.116 175.651 176.870 -0.172 0.000 1.070 154 L CA 0.175 54.864 54.840 -0.251 0.000 0.805 154 L CB 0.580 42.364 42.059 -0.459 0.000 1.174 154 L HN 0.806 nan 8.230 nan 0.000 0.434 155 W N 4.858 126.180 121.300 0.037 0.000 2.632 155 W HA 0.602 5.260 4.660 -0.003 0.000 0.328 155 W C -0.267 176.341 176.519 0.149 0.000 1.044 155 W CA -0.445 56.908 57.345 0.013 0.000 1.225 155 W CB 1.525 30.966 29.460 -0.032 0.000 1.396 155 W HN 0.304 nan 8.180 nan 0.000 0.499 156 F N -0.369 119.699 119.950 0.197 0.000 2.645 156 F HA 0.809 5.335 4.527 -0.002 0.000 0.310 156 F C -0.176 175.701 175.800 0.129 0.000 1.102 156 F CA -1.540 56.562 58.000 0.170 0.000 0.952 156 F CB 0.862 39.936 39.000 0.123 0.000 1.326 156 F HN 0.172 nan 8.300 nan 0.000 0.456 157 T N -1.382 113.355 114.554 0.306 0.000 2.882 157 T HA 0.480 4.829 4.350 -0.002 0.000 0.287 157 T C -0.721 174.143 174.700 0.273 0.000 0.992 157 T CA -0.720 61.478 62.100 0.163 0.000 1.076 157 T CB 1.475 70.449 68.868 0.177 0.000 0.961 157 T HN 0.741 nan 8.240 nan 0.000 0.490 158 E N 2.152 122.445 120.200 0.156 0.000 2.173 158 E HA 0.186 4.534 4.350 -0.002 0.000 0.249 158 E C 0.425 177.119 176.600 0.155 0.000 0.923 158 E CA -0.423 56.095 56.400 0.197 0.000 0.754 158 E CB 0.860 30.653 29.700 0.154 0.000 1.177 158 E HN 0.757 nan 8.360 nan 0.000 0.430 159 N N 1.997 120.816 118.700 0.198 0.000 2.289 159 N HA -0.167 4.572 4.740 -0.002 0.000 0.184 159 N C 0.963 176.543 175.510 0.117 0.000 1.016 159 N CA 1.376 54.522 53.050 0.159 0.000 0.872 159 N CB 0.395 38.986 38.487 0.173 0.000 0.973 159 N HN 0.272 nan 8.380 nan 0.000 0.433 160 Q N -0.925 118.966 119.800 0.152 0.000 2.179 160 Q HA 0.168 4.506 4.340 -0.002 0.000 0.213 160 Q C 0.072 176.135 176.000 0.106 0.000 0.833 160 Q CA 0.059 55.922 55.803 0.099 0.000 0.990 160 Q CB 0.498 29.276 28.738 0.066 0.000 1.132 160 Q HN 0.317 nan 8.270 nan 0.000 0.493 161 N N 1.214 119.976 118.700 0.103 0.000 2.177 161 N HA 0.011 4.749 4.740 -0.002 0.000 0.218 161 N C -0.112 175.422 175.510 0.040 0.000 1.182 161 N CA -0.054 53.038 53.050 0.070 0.000 0.882 161 N CB 0.110 38.642 38.487 0.075 0.000 1.052 161 N HN 0.172 nan 8.380 nan 0.000 0.519 162 N N -0.071 118.653 118.700 0.040 0.000 2.707 162 N HA -0.253 4.486 4.740 -0.002 0.000 0.253 162 N C -1.212 174.292 175.510 -0.009 0.000 0.998 162 N CA 0.595 53.658 53.050 0.022 0.000 0.751 162 N CB -0.790 37.713 38.487 0.026 0.000 0.920 162 N HN 0.350 nan 8.380 nan 0.000 0.539 163 A N 0.581 123.381 122.820 -0.034 0.000 2.594 163 A HA 0.734 5.053 4.320 -0.002 0.000 0.291 163 A C -0.827 176.668 177.584 -0.149 0.000 1.105 163 A CA -0.669 51.325 52.037 -0.072 0.000 0.694 163 A CB 1.299 20.271 19.000 -0.047 0.000 1.291 163 A HN 0.190 nan 8.150 nan 0.000 0.410 164 I N 1.493 121.964 120.570 -0.165 0.000 2.354 164 I HA 0.505 4.674 4.170 -0.002 0.000 0.292 164 I C 0.823 176.803 176.117 -0.228 0.000 0.989 164 I CA -0.293 60.877 61.300 -0.216 0.000 1.188 164 I CB 0.730 38.622 38.000 -0.181 0.000 1.342 164 I HN 0.772 nan 8.210 nan 0.000 0.457 165 G N 5.703 114.082 108.800 -0.702 0.000 2.410 165 G HA2 0.634 4.593 3.960 -0.002 0.000 0.330 165 G HA3 0.634 4.593 3.960 -0.002 0.000 0.330 165 G C -0.575 173.650 174.900 -1.125 0.000 1.142 165 G CA -0.643 43.754 45.100 -1.172 0.000 0.902 165 G HN 0.588 nan 8.290 nan 0.000 0.491 166 R N 1.472 121.501 120.500 -0.784 0.000 2.513 166 R HA 0.598 4.937 4.340 -0.002 0.000 0.301 166 R C -1.664 174.392 176.300 -0.407 0.000 0.968 166 R CA -0.744 54.837 56.100 -0.865 0.000 0.872 166 R CB 1.585 31.174 30.300 -1.184 0.000 1.177 166 R HN 0.473 nan 8.270 nan 0.000 0.444 167 I N 4.136 124.528 120.570 -0.297 0.000 2.478 167 I HA 0.283 4.452 4.170 -0.002 0.000 0.287 167 I C -0.082 175.826 176.117 -0.349 0.000 1.042 167 I CA -0.431 60.741 61.300 -0.214 0.000 1.067 167 I CB 2.145 40.097 38.000 -0.080 0.000 1.233 167 I HN 0.827 nan 8.210 nan 0.000 0.431 168 T N 2.073 116.461 114.554 -0.277 0.000 2.849 168 T HA 0.153 4.501 4.350 -0.002 0.000 0.284 168 T C 1.018 175.596 174.700 -0.203 0.000 1.004 168 T CA -0.364 61.595 62.100 -0.236 0.000 1.021 168 T CB 1.394 70.177 68.868 -0.142 0.000 1.013 168 T HN 0.694 nan 8.240 nan 0.000 0.527 169 E N 0.636 120.758 120.200 -0.131 0.000 2.160 169 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 169 E C 1.819 178.485 176.600 0.110 0.000 0.991 169 E CA 1.319 57.756 56.400 0.063 0.000 0.810 169 E CB -0.486 29.250 29.700 0.060 0.000 0.742 169 E HN 0.722 nan 8.360 nan 0.000 0.466 170 S N -0.927 114.787 115.700 0.023 0.000 2.607 170 S HA 0.142 4.610 4.470 -0.002 0.000 0.224 170 S C 1.340 175.945 174.600 0.008 0.000 0.969 170 S CA 0.699 58.919 58.200 0.033 0.000 0.927 170 S CB 0.287 63.494 63.200 0.012 0.000 0.772 170 S HN 0.523 nan 8.310 nan 0.000 0.533 171 G N 1.784 110.503 108.800 -0.135 0.000 2.157 171 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.239 171 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.239 171 G C -0.644 174.150 174.900 -0.177 0.000 0.982 171 G CA -0.298 44.592 45.100 -0.351 0.000 0.650 171 G HN 0.455 nan 8.290 nan 0.000 0.527 172 D N 0.682 121.008 120.400 -0.123 0.000 2.317 172 D HA 0.457 5.096 4.640 -0.002 0.000 0.252 172 D C 0.742 176.970 176.300 -0.121 0.000 1.174 172 D CA 0.220 54.166 54.000 -0.090 0.000 0.866 172 D CB 1.138 41.895 40.800 -0.072 0.000 1.127 172 D HN 0.343 nan 8.370 nan 0.000 0.467 173 I N 1.927 122.442 120.570 -0.090 0.000 2.359 173 I HA 0.199 4.367 4.170 -0.002 0.000 0.294 173 I C 0.776 176.805 176.117 -0.146 0.000 0.987 173 I CA -0.334 60.912 61.300 -0.090 0.000 1.225 173 I CB 1.481 39.478 38.000 -0.006 0.000 1.366 173 I HN 0.246 nan 8.210 nan 0.000 0.466 174 T N 1.653 116.068 114.554 -0.232 0.000 2.916 174 T HA 0.685 5.033 4.350 -0.002 0.000 0.292 174 T C -0.648 173.772 174.700 -0.468 0.000 1.055 174 T CA -0.982 60.910 62.100 -0.347 0.000 1.009 174 T CB 2.209 70.854 68.868 -0.371 0.000 1.118 174 T HN 0.520 nan 8.240 nan 0.000 0.497 175 E N -0.015 119.810 120.200 -0.626 0.000 2.340 175 E HA 0.575 4.924 4.350 -0.002 0.000 0.273 175 E C -1.706 174.429 176.600 -0.775 0.000 0.891 175 E CA -0.811 55.280 56.400 -0.516 0.000 0.757 175 E CB 2.217 31.760 29.700 -0.262 0.000 1.231 175 E HN 0.575 nan 8.360 nan 0.000 0.439 176 F N 1.436 121.317 119.950 -0.116 0.000 2.539 176 F HA 0.340 4.865 4.527 -0.002 0.000 0.328 176 F C 0.218 175.967 175.800 -0.085 0.000 1.148 176 F CA -1.183 56.773 58.000 -0.074 0.000 0.940 176 F CB 1.165 40.141 39.000 -0.040 0.000 1.194 176 F HN -0.061 nan 8.300 nan 0.000 0.438 177 K N 3.665 124.107 120.400 0.070 0.000 2.401 177 K HA 0.331 4.649 4.320 -0.002 0.000 0.278 177 K C -0.092 176.535 176.600 0.044 0.000 1.018 177 K CA -0.065 56.241 56.287 0.031 0.000 0.981 177 K CB 1.250 33.758 32.500 0.014 0.000 0.933 177 K HN 0.642 nan 8.250 nan 0.000 0.477 178 I N 5.599 126.182 120.570 0.022 0.000 2.441 178 I HA 0.019 4.188 4.170 -0.002 0.000 0.287 178 I C -1.041 175.100 176.117 0.040 0.000 1.049 178 I CA -1.724 59.603 61.300 0.046 0.000 1.381 178 I CB 0.934 38.968 38.000 0.056 0.000 1.409 178 I HN 0.402 nan 8.210 nan 0.000 0.523 179 P HA -0.067 nan 4.420 nan 0.000 0.221 179 P C 0.409 177.713 177.300 0.007 0.000 1.150 179 P CA 0.894 64.000 63.100 0.010 0.000 0.800 179 P CB -0.128 31.565 31.700 -0.011 0.000 0.787 180 T N 3.773 118.336 114.554 0.015 0.000 2.799 180 T HA 0.208 4.556 4.350 -0.002 0.000 0.296 180 T C -2.333 172.381 174.700 0.023 0.000 0.947 180 T CA -0.967 61.141 62.100 0.013 0.000 1.141 180 T CB 0.160 69.039 68.868 0.017 0.000 0.891 180 T HN 0.069 nan 8.240 nan 0.000 0.533 181 P HA 0.248 nan 4.420 nan 0.000 0.271 181 P C 0.137 177.452 177.300 0.025 0.000 1.216 181 P CA -0.175 62.936 63.100 0.019 0.000 0.776 181 P CB 0.292 31.999 31.700 0.012 0.000 0.881 182 A N 2.232 125.069 122.820 0.028 0.000 2.640 182 A HA -0.199 4.120 4.320 -0.002 0.000 0.300 182 A C 1.532 179.141 177.584 0.042 0.000 1.499 182 A CA 1.142 53.198 52.037 0.031 0.000 0.759 182 A CB -2.537 16.478 19.000 0.024 0.000 1.048 182 A HN 0.645 nan 8.150 nan 0.000 0.450 183 S N -0.535 115.196 115.700 0.053 0.000 2.461 183 S HA 0.368 4.837 4.470 -0.002 0.000 0.228 183 S C 1.904 176.556 174.600 0.086 0.000 1.005 183 S CA 1.015 59.256 58.200 0.069 0.000 0.942 183 S CB -0.325 62.928 63.200 0.089 0.000 0.776 183 S HN 2.567 nan 8.310 nan 0.000 0.514 184 G N 3.154 112.005 108.800 0.084 0.000 2.385 184 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.294 184 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.294 184 G C -2.411 172.568 174.900 0.132 0.000 1.070 184 G CA -0.318 44.843 45.100 0.101 0.000 1.172 184 G HN 0.557 nan 8.290 nan 0.000 0.516 185 P HA 0.349 nan 4.420 nan 0.000 0.268 185 P C 0.610 178.012 177.300 0.171 0.000 1.205 185 P CA -0.051 63.136 63.100 0.145 0.000 0.771 185 P CB 2.028 33.733 31.700 0.008 0.000 0.858 186 V N 2.912 122.927 119.914 0.169 0.000 4.791 186 V HA 0.342 4.461 4.120 -0.002 0.000 0.158 186 V C 1.323 177.415 176.094 -0.004 0.000 1.013 186 V CA 0.726 63.135 62.300 0.181 0.000 1.393 186 V CB -0.835 31.091 31.823 0.173 0.000 2.056 186 V HN 0.660 nan 8.190 nan 0.000 0.477 187 G N 0.756 109.287 108.800 -0.448 0.000 2.491 187 G HA2 0.441 4.400 3.960 -0.002 0.000 0.238 187 G HA3 0.441 4.400 3.960 -0.002 0.000 0.238 187 G C -0.889 173.904 174.900 -0.179 0.000 1.277 187 G CA 0.448 45.038 45.100 -0.851 0.000 0.851 187 G HN 0.406 nan 8.290 nan 0.000 0.573 188 I N 0.081 120.623 120.570 -0.047 0.000 2.913 188 I HA 0.738 4.907 4.170 -0.002 0.000 0.302 188 I C -0.535 175.689 176.117 0.178 0.000 1.246 188 I CA -0.526 60.875 61.300 0.168 0.000 1.010 188 I CB 2.625 40.770 38.000 0.242 0.000 1.259 188 I HN 0.704 nan 8.210 nan 0.000 0.434 189 T N 4.339 119.010 114.554 0.195 0.000 2.802 189 T HA 0.294 4.643 4.350 -0.002 0.000 0.311 189 T C -1.684 173.117 174.700 0.169 0.000 1.405 189 T CA -0.696 61.510 62.100 0.177 0.000 1.016 189 T CB 1.630 70.590 68.868 0.154 0.000 1.352 189 T HN 0.640 nan 8.240 nan 0.000 0.498 190 K N 1.423 121.900 120.400 0.130 0.000 2.258 190 K HA 0.578 4.896 4.320 -0.002 0.000 0.284 190 K C 0.507 177.181 176.600 0.123 0.000 1.051 190 K CA -0.414 55.933 56.287 0.101 0.000 0.923 190 K CB 0.440 32.977 32.500 0.062 0.000 1.046 190 K HN 0.699 nan 8.250 nan 0.000 0.474 191 G N 2.431 111.353 108.800 0.204 0.000 2.562 191 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.275 191 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.275 191 G C 0.415 175.345 174.900 0.050 0.000 1.196 191 G CA -0.628 44.512 45.100 0.068 0.000 0.908 191 G HN 0.734 nan 8.290 nan 0.000 0.524 192 N N 0.292 118.984 118.700 -0.013 0.000 2.520 192 N HA -0.084 4.655 4.740 -0.002 0.000 0.185 192 N C 1.386 176.912 175.510 0.026 0.000 1.068 192 N CA 1.016 54.072 53.050 0.009 0.000 0.911 192 N CB 0.165 38.646 38.487 -0.011 0.000 0.961 192 N HN 0.701 nan 8.380 nan 0.000 0.446 193 D N 0.024 120.457 120.400 0.056 0.000 2.336 193 D HA -0.048 4.591 4.640 -0.002 0.000 0.229 193 D C -0.201 176.140 176.300 0.068 0.000 1.061 193 D CA 0.075 54.123 54.000 0.079 0.000 0.875 193 D CB -0.036 40.848 40.800 0.140 0.000 0.904 193 D HN -0.138 nan 8.370 nan 0.000 0.525 194 D N -1.185 119.249 120.400 0.056 0.000 3.046 194 D HA -0.174 4.464 4.640 -0.002 0.000 0.210 194 D C 0.346 176.612 176.300 -0.056 0.000 1.124 194 D CA 1.163 55.166 54.000 0.005 0.000 0.986 194 D CB -1.455 39.340 40.800 -0.008 0.000 1.118 194 D HN 0.577 nan 8.370 nan 0.000 0.416 195 A N -0.082 122.729 122.820 -0.015 0.000 2.242 195 A HA 0.622 4.941 4.320 -0.002 0.000 0.304 195 A C 0.149 177.642 177.584 -0.151 0.000 1.100 195 A CA -0.403 51.528 52.037 -0.177 0.000 0.860 195 A CB 0.748 19.596 19.000 -0.253 0.000 1.168 195 A HN 0.095 nan 8.150 nan 0.000 0.503 196 L N -0.426 120.575 121.223 -0.369 0.000 2.309 196 L HA 0.414 4.752 4.340 -0.002 0.000 0.282 196 L C -1.161 175.587 176.870 -0.203 0.000 1.036 196 L CA 0.021 54.734 54.840 -0.211 0.000 0.806 196 L CB 0.696 42.526 42.059 -0.381 0.000 1.220 196 L HN 0.799 nan 8.230 nan 0.000 0.429 197 W N 4.241 125.530 121.300 -0.018 0.000 2.632 197 W HA 0.626 5.284 4.660 -0.002 0.000 0.328 197 W C -0.198 176.357 176.519 0.060 0.000 1.044 197 W CA -0.440 56.873 57.345 -0.053 0.000 1.225 197 W CB 1.552 30.953 29.460 -0.098 0.000 1.396 197 W HN 0.330 nan 8.180 nan 0.000 0.499 198 F N 0.778 120.776 119.950 0.080 0.000 2.650 198 F HA 0.871 5.397 4.527 -0.003 0.000 0.320 198 F C -0.680 175.099 175.800 -0.036 0.000 1.091 198 F CA -1.885 56.121 58.000 0.010 0.000 0.962 198 F CB 0.562 39.558 39.000 -0.006 0.000 1.363 198 F HN 0.203 nan 8.300 nan 0.000 0.482 199 V N -1.198 118.800 119.914 0.141 0.000 2.715 199 V HA 0.670 4.788 4.120 -0.002 0.000 0.310 199 V C -1.050 175.137 176.094 0.155 0.000 1.054 199 V CA -0.700 61.597 62.300 -0.006 0.000 0.928 199 V CB 1.764 33.534 31.823 -0.088 0.000 1.007 199 V HN 0.898 nan 8.190 nan 0.000 0.437 200 E N 3.530 123.778 120.200 0.081 0.000 2.102 200 E HA 0.396 4.744 4.350 -0.002 0.000 0.263 200 E C 0.454 177.112 176.600 0.097 0.000 0.894 200 E CA -0.355 56.122 56.400 0.128 0.000 0.746 200 E CB 2.261 32.031 29.700 0.116 0.000 1.129 200 E HN 0.797 nan 8.360 nan 0.000 0.416 201 I N 2.718 123.369 120.570 0.134 0.000 2.394 201 I HA -0.233 3.935 4.170 -0.002 0.000 0.251 201 I C 1.371 177.557 176.117 0.116 0.000 1.136 201 I CA 1.363 62.757 61.300 0.157 0.000 1.425 201 I CB 0.295 38.433 38.000 0.230 0.000 1.079 201 I HN 0.566 nan 8.210 nan 0.000 0.425 202 I N -0.534 120.093 120.570 0.095 0.000 2.628 202 I HA 0.012 4.181 4.170 -0.002 0.000 0.255 202 I C 2.495 178.642 176.117 0.050 0.000 1.119 202 I CA 0.892 62.231 61.300 0.066 0.000 1.448 202 I CB -0.764 37.271 38.000 0.059 0.000 1.133 202 I HN 0.161 nan 8.210 nan 0.000 0.438 203 G N 0.523 109.355 108.800 0.053 0.000 2.475 203 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.220 203 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.220 203 G C 0.767 175.679 174.900 0.020 0.000 1.125 203 G CA 1.112 46.233 45.100 0.035 0.000 0.755 203 G HN 0.540 nan 8.290 nan 0.000 0.565 204 N N -1.365 117.350 118.700 0.026 0.000 2.758 204 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 204 N C -0.405 175.095 175.510 -0.015 0.000 1.076 204 N CA 1.064 54.124 53.050 0.016 0.000 0.696 204 N CB -0.781 37.721 38.487 0.024 0.000 0.979 204 N HN 0.550 nan 8.380 nan 0.000 0.550 205 K N -0.127 120.245 120.400 -0.048 0.000 2.482 205 K HA 0.528 4.847 4.320 -0.002 0.000 0.257 205 K C -0.568 175.918 176.600 -0.190 0.000 0.969 205 K CA -1.001 55.230 56.287 -0.093 0.000 0.842 205 K CB 1.513 33.961 32.500 -0.088 0.000 1.359 205 K HN -0.071 nan 8.250 nan 0.000 0.441 206 I N 1.628 122.071 120.570 -0.211 0.000 2.359 206 I HA 0.349 4.518 4.170 -0.002 0.000 0.294 206 I C 0.655 176.582 176.117 -0.316 0.000 0.987 206 I CA -0.233 60.898 61.300 -0.282 0.000 1.225 206 I CB 0.984 38.873 38.000 -0.184 0.000 1.366 206 I HN 0.726 nan 8.210 nan 0.000 0.466 207 G N 5.529 113.832 108.800 -0.828 0.000 2.454 207 G HA2 0.687 4.645 3.960 -0.002 0.000 0.329 207 G HA3 0.687 4.645 3.960 -0.002 0.000 0.329 207 G C -0.807 173.380 174.900 -1.188 0.000 1.177 207 G CA -0.702 43.574 45.100 -1.374 0.000 0.951 207 G HN 0.582 nan 8.290 nan 0.000 0.485 208 R N 1.142 121.111 120.500 -0.886 0.000 2.532 208 R HA 0.593 4.931 4.340 -0.002 0.000 0.297 208 R C -1.790 174.212 176.300 -0.497 0.000 0.984 208 R CA -0.727 54.768 56.100 -1.008 0.000 0.884 208 R CB 1.660 31.147 30.300 -1.355 0.000 1.182 208 R HN 0.473 nan 8.270 nan 0.000 0.442 209 I N 4.357 124.690 120.570 -0.395 0.000 2.478 209 I HA 0.281 4.450 4.170 -0.002 0.000 0.287 209 I C -0.026 175.807 176.117 -0.473 0.000 1.042 209 I CA -0.429 60.681 61.300 -0.316 0.000 1.067 209 I CB 2.107 40.001 38.000 -0.177 0.000 1.233 209 I HN 0.836 nan 8.210 nan 0.000 0.431 210 T N 1.411 115.725 114.554 -0.400 0.000 2.828 210 T HA 0.111 4.459 4.350 -0.002 0.000 0.290 210 T C 1.431 175.873 174.700 -0.431 0.000 1.019 210 T CA 0.164 62.048 62.100 -0.360 0.000 1.031 210 T CB 1.124 69.855 68.868 -0.227 0.000 1.001 210 T HN 0.749 nan 8.240 nan 0.000 0.531 211 T N -1.173 113.182 114.554 -0.333 0.000 2.929 211 T HA -0.096 4.253 4.350 -0.002 0.000 0.271 211 T C 1.856 176.584 174.700 0.047 0.000 1.085 211 T CA 1.158 63.153 62.100 -0.174 0.000 1.125 211 T CB -0.717 68.141 68.868 -0.017 0.000 0.874 211 T HN 0.524 nan 8.240 nan 0.000 0.494 212 S N 0.458 116.125 115.700 -0.055 0.000 2.603 212 S HA 0.427 4.895 4.470 -0.002 0.000 0.220 212 S C 1.710 176.254 174.600 -0.094 0.000 0.967 212 S CA 0.322 58.515 58.200 -0.013 0.000 0.920 212 S CB -0.178 63.010 63.200 -0.020 0.000 0.773 212 S HN 0.993 nan 8.310 nan 0.000 0.529 213 G N 1.507 110.106 108.800 -0.334 0.000 2.144 213 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.218 213 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.218 213 G C -0.419 174.254 174.900 -0.377 0.000 0.988 213 G CA -0.501 44.147 45.100 -0.754 0.000 0.659 213 G HN 0.378 nan 8.290 nan 0.000 0.522 214 E N 0.358 120.417 120.200 -0.234 0.000 2.229 214 E HA 0.535 4.884 4.350 -0.002 0.000 0.283 214 E C 0.591 177.081 176.600 -0.182 0.000 1.030 214 E CA -0.197 56.110 56.400 -0.155 0.000 0.836 214 E CB 1.240 30.870 29.700 -0.117 0.000 1.068 214 E HN 0.490 nan 8.360 nan 0.000 0.401 215 I N 2.165 122.653 120.570 -0.137 0.000 2.412 215 I HA 0.281 4.450 4.170 -0.002 0.000 0.296 215 I C 0.472 176.479 176.117 -0.183 0.000 0.987 215 I CA -0.527 60.693 61.300 -0.133 0.000 1.180 215 I CB 1.717 39.698 38.000 -0.032 0.000 1.340 215 I HN 0.406 nan 8.210 nan 0.000 0.455 216 T N 1.397 115.781 114.554 -0.283 0.000 2.901 216 T HA 0.687 5.035 4.350 -0.002 0.000 0.293 216 T C -0.735 173.594 174.700 -0.618 0.000 1.084 216 T CA -0.961 60.891 62.100 -0.414 0.000 1.008 216 T CB 2.427 71.060 68.868 -0.392 0.000 1.170 216 T HN 0.558 nan 8.240 nan 0.000 0.509 217 E N -0.182 119.504 120.200 -0.856 0.000 2.383 217 E HA 0.612 4.961 4.350 -0.002 0.000 0.275 217 E C -1.752 174.200 176.600 -1.080 0.000 0.918 217 E CA -0.823 55.117 56.400 -0.767 0.000 0.764 217 E CB 2.367 31.841 29.700 -0.377 0.000 1.252 217 E HN 0.590 nan 8.360 nan 0.000 0.449 218 F N 1.012 120.886 119.950 -0.128 0.000 2.562 218 F HA 0.360 4.885 4.527 -0.002 0.000 0.319 218 F C -0.048 175.702 175.800 -0.084 0.000 1.154 218 F CA -1.061 56.891 58.000 -0.080 0.000 0.931 218 F CB 1.577 40.551 39.000 -0.042 0.000 1.198 218 F HN 0.017 nan 8.300 nan 0.000 0.444 219 K N 3.687 124.126 120.400 0.064 0.000 2.416 219 K HA 0.335 4.654 4.320 -0.002 0.000 0.283 219 K C -0.275 176.354 176.600 0.049 0.000 1.037 219 K CA -0.053 56.251 56.287 0.027 0.000 0.995 219 K CB 0.784 33.292 32.500 0.013 0.000 0.938 219 K HN 0.548 nan 8.250 nan 0.000 0.475 220 I N 6.188 126.777 120.570 0.032 0.000 2.496 220 I HA 0.007 4.175 4.170 -0.002 0.000 0.285 220 I C -1.366 174.785 176.117 0.058 0.000 1.080 220 I CA -1.790 59.553 61.300 0.071 0.000 1.404 220 I CB 1.054 39.102 38.000 0.081 0.000 1.403 220 I HN 0.509 nan 8.210 nan 0.000 0.539 221 P HA -0.081 nan 4.420 nan 0.000 0.216 221 P C 0.292 177.602 177.300 0.017 0.000 1.153 221 P CA 1.079 64.192 63.100 0.022 0.000 0.848 221 P CB 0.016 31.716 31.700 0.001 0.000 0.787 222 T N 3.080 117.650 114.554 0.027 0.000 2.761 222 T HA 0.240 4.589 4.350 -0.002 0.000 0.296 222 T C -2.351 172.365 174.700 0.026 0.000 0.934 222 T CA -1.200 60.911 62.100 0.019 0.000 1.091 222 T CB 0.384 69.262 68.868 0.017 0.000 0.896 222 T HN 0.041 nan 8.240 nan 0.000 0.515 223 P HA 0.134 nan 4.420 nan 0.000 0.275 223 P C 0.038 177.344 177.300 0.011 0.000 1.228 223 P CA -0.330 62.778 63.100 0.013 0.000 0.786 223 P CB 0.383 32.086 31.700 0.005 0.000 0.927 224 N N 0.017 118.725 118.700 0.013 0.000 2.727 224 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 224 N C 0.920 176.435 175.510 0.009 0.000 1.048 224 N CA 1.021 54.074 53.050 0.005 0.000 0.714 224 N CB -1.469 37.010 38.487 -0.013 0.000 0.959 224 N HN 0.604 nan 8.380 nan 0.000 0.544 225 A N 0.664 123.509 122.820 0.041 0.000 2.066 225 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 225 A C 0.953 178.592 177.584 0.092 0.000 1.157 225 A CA 0.753 52.831 52.037 0.068 0.000 0.670 225 A CB 0.160 19.231 19.000 0.118 0.000 0.804 225 A HN 0.406 nan 8.150 nan 0.000 0.453 226 R N -1.578 118.980 120.500 0.096 0.000 3.127 226 R HA -0.129 4.210 4.340 -0.002 0.000 0.247 226 R C -2.698 173.790 176.300 0.312 0.000 0.896 226 R CA 0.799 57.002 56.100 0.171 0.000 0.624 226 R CB -2.769 27.563 30.300 0.054 0.000 1.154 226 R HN 0.469 nan 8.270 nan 0.000 0.474 227 P HA 0.013 nan 4.420 nan 0.000 0.268 227 P C 0.337 177.839 177.300 0.337 0.000 1.205 227 P CA 0.311 63.597 63.100 0.310 0.000 0.771 227 P CB 0.875 32.661 31.700 0.143 0.000 0.858 228 H N 2.930 122.141 119.070 0.235 0.000 2.247 228 H HA 0.507 5.062 4.556 -0.002 0.000 0.267 228 H C -0.136 175.174 175.328 -0.030 0.000 0.952 228 H CA 0.691 56.840 56.048 0.169 0.000 1.250 228 H CB 0.408 30.282 29.762 0.186 0.000 1.441 228 H HN 0.512 nan 8.280 nan 0.000 0.553 229 A N 0.788 123.540 122.820 -0.114 0.000 2.384 229 A HA 0.641 4.959 4.320 -0.002 0.000 0.312 229 A C -1.319 176.265 177.584 0.000 0.000 1.113 229 A CA -0.525 51.355 52.037 -0.263 0.000 0.779 229 A CB 0.970 19.930 19.000 -0.066 0.000 1.307 229 A HN 0.442 nan 8.150 nan 0.000 0.436 230 I N 0.060 120.618 120.570 -0.021 0.000 2.722 230 I HA 0.689 4.857 4.170 -0.002 0.000 0.295 230 I C -0.760 175.433 176.117 0.126 0.000 1.161 230 I CA 0.066 61.437 61.300 0.117 0.000 1.032 230 I CB 2.398 40.449 38.000 0.086 0.000 1.244 230 I HN 0.724 nan 8.210 nan 0.000 0.421 231 T N 4.900 119.552 114.554 0.163 0.000 2.900 231 T HA 0.762 5.111 4.350 -0.002 0.000 0.303 231 T C -0.895 173.865 174.700 0.099 0.000 1.142 231 T CA -0.254 61.937 62.100 0.152 0.000 1.007 231 T CB 1.444 70.430 68.868 0.196 0.000 1.156 231 T HN 0.786 nan 8.240 nan 0.000 0.490 232 A N 2.090 124.945 122.820 0.059 0.000 2.440 232 A HA 0.681 5.000 4.320 -0.002 0.000 0.251 232 A C 0.961 178.471 177.584 -0.123 0.000 1.089 232 A CA 0.282 52.294 52.037 -0.042 0.000 0.779 232 A CB 0.023 19.009 19.000 -0.025 0.000 1.022 232 A HN 1.032 nan 8.150 nan 0.000 0.492 233 G N 0.159 108.805 108.800 -0.257 0.000 2.882 233 G HA2 0.586 4.545 3.960 -0.002 0.000 0.164 233 G HA3 0.586 4.545 3.960 -0.002 0.000 0.164 233 G C 0.350 174.886 174.900 -0.608 0.000 1.429 233 G CA 0.063 44.653 45.100 -0.849 0.000 1.059 233 G HN 1.402 nan 8.290 nan 0.000 0.581 234 A N -1.565 121.039 122.820 -0.360 0.000 2.316 234 A HA 0.635 4.953 4.320 -0.002 0.000 0.284 234 A C 1.359 178.921 177.584 -0.037 0.000 1.115 234 A CA 0.918 52.959 52.037 0.007 0.000 0.812 234 A CB -0.176 18.913 19.000 0.148 0.000 1.064 234 A HN 2.423 nan 8.150 nan 0.000 0.489 235 G N 0.789 109.589 108.800 -0.000 0.000 2.660 235 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.321 235 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.321 235 G C 0.828 175.675 174.900 -0.089 0.000 1.246 235 G CA 1.545 46.627 45.100 -0.031 0.000 1.000 235 G HN 1.985 nan 8.290 nan 0.000 0.550 236 I N -0.768 119.724 120.570 -0.131 0.000 3.861 236 I HA 0.388 4.557 4.170 -0.002 0.000 0.329 236 I C -0.281 175.624 176.117 -0.353 0.000 1.321 236 I CA -0.191 60.984 61.300 -0.208 0.000 1.126 236 I CB -0.017 37.883 38.000 -0.166 0.000 1.018 236 I HN 0.061 nan 8.210 nan 0.000 0.407 237 D N 2.376 122.577 120.400 -0.331 0.000 2.399 237 D HA 0.473 5.112 4.640 -0.002 0.000 0.241 237 D C -0.427 175.564 176.300 -0.515 0.000 1.133 237 D CA 0.517 54.237 54.000 -0.465 0.000 0.890 237 D CB 1.581 42.126 40.800 -0.424 0.000 1.201 237 D HN 0.139 nan 8.370 nan 0.000 0.432 238 L N 1.519 122.369 121.223 -0.622 0.000 2.386 238 L HA 0.515 4.853 4.340 -0.002 0.000 0.271 238 L C -0.966 175.686 176.870 -0.363 0.000 0.993 238 L CA -0.688 53.891 54.840 -0.435 0.000 0.819 238 L CB 1.595 43.334 42.059 -0.533 0.000 1.294 238 L HN 0.328 nan 8.230 nan 0.000 0.414 239 W N 3.519 124.749 121.300 -0.116 0.000 2.736 239 W HA 0.705 5.364 4.660 -0.002 0.000 0.335 239 W C -0.659 175.890 176.519 0.050 0.000 1.059 239 W CA -0.406 56.869 57.345 -0.116 0.000 1.226 239 W CB 1.802 31.158 29.460 -0.173 0.000 1.416 239 W HN 0.276 nan 8.180 nan 0.000 0.505 240 F N -0.585 119.441 119.950 0.126 0.000 2.626 240 F HA 0.787 5.313 4.527 -0.002 0.000 0.311 240 F C -0.231 175.597 175.800 0.047 0.000 1.088 240 F CA -1.514 56.526 58.000 0.066 0.000 0.949 240 F CB 0.988 40.001 39.000 0.022 0.000 1.322 240 F HN 0.175 nan 8.300 nan 0.000 0.461 241 T N -1.216 113.483 114.554 0.242 0.000 2.767 241 T HA 0.397 4.746 4.350 -0.002 0.000 0.288 241 T C -0.666 174.200 174.700 0.277 0.000 0.963 241 T CA -0.711 61.465 62.100 0.128 0.000 1.019 241 T CB 1.132 70.085 68.868 0.142 0.000 0.923 241 T HN 0.729 nan 8.240 nan 0.000 0.468 242 E N 2.728 123.029 120.200 0.168 0.000 1.936 242 E HA 0.098 4.446 4.350 -0.002 0.000 0.267 242 E C -0.172 176.556 176.600 0.212 0.000 1.076 242 E CA -0.596 55.935 56.400 0.219 0.000 0.870 242 E CB 0.388 30.171 29.700 0.139 0.000 1.093 242 E HN 0.862 nan 8.360 nan 0.000 0.411 243 W N 4.441 125.791 121.300 0.083 0.000 2.381 243 W HA 0.015 4.673 4.660 -0.003 0.000 0.301 243 W C 1.591 178.127 176.519 0.028 0.000 1.205 243 W CA 1.627 58.990 57.345 0.031 0.000 1.285 243 W CB -0.319 29.185 29.460 0.074 0.000 1.133 243 W HN 0.476 nan 8.180 nan 0.000 0.521 244 G N -0.056 108.673 108.800 -0.119 0.000 2.411 244 G HA2 0.004 3.963 3.960 -0.002 0.000 0.213 244 G HA3 0.004 3.963 3.960 -0.002 0.000 0.213 244 G C 1.527 176.358 174.900 -0.114 0.000 1.166 244 G CA 0.920 45.853 45.100 -0.278 0.000 0.802 244 G HN 0.376 nan 8.290 nan 0.000 0.533 245 A N 0.111 122.915 122.820 -0.026 0.000 2.218 245 A HA 0.230 4.549 4.320 -0.002 0.000 0.209 245 A C 1.090 178.675 177.584 0.000 0.000 1.168 245 A CA 0.530 52.561 52.037 -0.010 0.000 0.804 245 A CB -0.194 18.812 19.000 0.010 0.000 0.834 245 A HN 0.273 nan 8.150 nan 0.000 0.482 246 N N -0.360 118.349 118.700 0.015 0.000 2.746 246 N HA -0.124 4.615 4.740 -0.002 0.000 0.250 246 N C -0.727 174.784 175.510 0.001 0.000 1.055 246 N CA 1.403 54.468 53.050 0.025 0.000 0.699 246 N CB -1.219 37.289 38.487 0.035 0.000 0.919 246 N HN 0.724 nan 8.380 nan 0.000 0.548 247 K N -0.076 120.306 120.400 -0.030 0.000 2.482 247 K HA 0.589 4.908 4.320 -0.002 0.000 0.257 247 K C -0.313 176.185 176.600 -0.170 0.000 0.969 247 K CA -0.853 55.388 56.287 -0.076 0.000 0.842 247 K CB 1.888 34.352 32.500 -0.060 0.000 1.359 247 K HN -0.096 nan 8.250 nan 0.000 0.441 248 I N 1.754 122.193 120.570 -0.218 0.000 2.354 248 I HA 0.323 4.491 4.170 -0.002 0.000 0.292 248 I C 0.578 176.523 176.117 -0.287 0.000 0.989 248 I CA -0.302 60.817 61.300 -0.301 0.000 1.188 248 I CB 0.997 38.785 38.000 -0.354 0.000 1.342 248 I HN 0.715 nan 8.210 nan 0.000 0.457 249 G N 5.852 114.200 108.800 -0.753 0.000 2.437 249 G HA2 0.629 4.588 3.960 -0.002 0.000 0.319 249 G HA3 0.629 4.588 3.960 -0.002 0.000 0.319 249 G C -0.584 173.732 174.900 -0.973 0.000 1.158 249 G CA -0.610 43.786 45.100 -1.174 0.000 0.899 249 G HN 0.595 nan 8.290 nan 0.000 0.502 250 R N 1.561 121.658 120.500 -0.672 0.000 2.538 250 R HA 0.404 4.742 4.340 -0.002 0.000 0.292 250 R C -1.807 174.238 176.300 -0.425 0.000 1.008 250 R CA -0.750 54.886 56.100 -0.773 0.000 0.896 250 R CB 1.749 31.360 30.300 -1.148 0.000 1.187 250 R HN 0.466 nan 8.270 nan 0.000 0.440 251 L N 3.846 124.841 121.223 -0.381 0.000 2.272 251 L HA 0.469 4.808 4.340 -0.002 0.000 0.289 251 L C -0.480 176.103 176.870 -0.479 0.000 1.032 251 L CA 0.131 54.766 54.840 -0.341 0.000 0.810 251 L CB 1.818 43.682 42.059 -0.325 0.000 1.205 251 L HN 0.812 nan 8.230 nan 0.000 0.422 252 T N 1.318 115.641 114.554 -0.386 0.000 2.573 252 T HA 0.428 4.777 4.350 -0.002 0.000 0.259 252 T C -0.437 174.107 174.700 -0.261 0.000 0.886 252 T CA -0.077 61.817 62.100 -0.343 0.000 1.110 252 T CB 1.058 69.742 68.868 -0.308 0.000 1.421 252 T HN 0.691 nan 8.240 nan 0.000 0.523 253 S N 2.425 118.010 115.700 -0.191 0.000 2.561 253 S HA 0.082 4.551 4.470 -0.002 0.000 0.294 253 S C 0.410 174.933 174.600 -0.130 0.000 1.294 253 S CA 0.035 58.151 58.200 -0.139 0.000 1.055 253 S CB -0.300 62.843 63.200 -0.096 0.000 0.819 253 S HN 0.797 nan 8.310 nan 0.000 0.503 254 N N 1.471 120.107 118.700 -0.106 0.000 2.741 254 N HA -0.209 4.530 4.740 -0.002 0.000 0.251 254 N C -0.585 174.850 175.510 -0.125 0.000 1.112 254 N CA 0.917 53.917 53.050 -0.082 0.000 0.750 254 N CB -1.576 36.878 38.487 -0.055 0.000 1.119 254 N HN 0.868 nan 8.380 nan 0.000 0.561 255 N N -1.299 117.264 118.700 -0.227 0.000 2.725 255 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 255 N C -0.240 175.096 175.510 -0.290 0.000 1.103 255 N CA 0.931 53.732 53.050 -0.415 0.000 0.707 255 N CB -1.105 36.918 38.487 -0.773 0.000 1.043 255 N HN 0.452 nan 8.380 nan 0.000 0.553 256 I N 1.349 121.801 120.570 -0.197 0.000 2.496 256 I HA 0.199 4.368 4.170 -0.002 0.000 0.285 256 I C 1.269 177.292 176.117 -0.157 0.000 1.080 256 I CA -0.484 60.733 61.300 -0.138 0.000 1.404 256 I CB 0.409 38.340 38.000 -0.116 0.000 1.403 256 I HN 0.029 nan 8.210 nan 0.000 0.539 257 I N 6.479 126.992 120.570 -0.096 0.000 2.312 257 I HA 0.207 4.375 4.170 -0.002 0.000 0.290 257 I C 0.463 176.514 176.117 -0.111 0.000 1.008 257 I CA -0.414 60.846 61.300 -0.066 0.000 1.226 257 I CB 0.664 38.701 38.000 0.061 0.000 1.371 257 I HN 0.535 nan 8.210 nan 0.000 0.468 258 E N 6.059 126.146 120.200 -0.188 0.000 2.248 258 E HA 0.482 4.830 4.350 -0.002 0.000 0.272 258 E C -0.889 175.519 176.600 -0.320 0.000 1.008 258 E CA -0.789 55.446 56.400 -0.276 0.000 0.856 258 E CB 1.694 31.186 29.700 -0.346 0.000 1.120 258 E HN 0.500 nan 8.360 nan 0.000 0.397 259 E N 1.031 120.981 120.200 -0.416 0.000 2.222 259 E HA 0.307 4.655 4.350 -0.002 0.000 0.267 259 E C -1.470 174.795 176.600 -0.557 0.000 0.884 259 E CA -0.659 55.529 56.400 -0.353 0.000 0.764 259 E CB 1.416 30.996 29.700 -0.200 0.000 1.169 259 E HN 0.363 nan 8.360 nan 0.000 0.413 260 Y N 2.304 122.432 120.300 -0.287 0.000 2.388 260 Y HA 0.258 4.807 4.550 -0.003 0.000 0.328 260 Y C -2.161 173.624 175.900 -0.191 0.000 0.963 260 Y CA -2.720 55.174 58.100 -0.343 0.000 1.240 260 Y CB 1.003 39.150 38.460 -0.521 0.000 1.118 260 Y HN 0.298 nan 8.280 nan 0.000 0.484 261 P HA 0.150 nan 4.420 nan 0.000 0.271 261 P C 0.534 177.897 177.300 0.104 0.000 1.216 261 P CA 0.137 63.258 63.100 0.035 0.000 0.776 261 P CB 1.774 33.495 31.700 0.034 0.000 0.881 262 I N 1.049 121.672 120.570 0.089 0.000 2.585 262 I HA -0.107 4.062 4.170 -0.002 0.000 0.254 262 I C 0.856 177.057 176.117 0.139 0.000 1.129 262 I CA 0.536 61.923 61.300 0.145 0.000 1.455 262 I CB -0.432 37.651 38.000 0.139 0.000 1.111 262 I HN 0.410 nan 8.210 nan 0.000 0.433 263 Q N 0.746 120.607 119.800 0.102 0.000 2.463 263 Q HA -0.196 4.143 4.340 -0.002 0.000 0.299 263 Q C -1.099 174.952 176.000 0.085 0.000 1.353 263 Q CA 0.273 56.128 55.803 0.086 0.000 0.828 263 Q CB -1.280 27.511 28.738 0.089 0.000 1.157 263 Q HN 0.306 nan 8.270 nan 0.000 0.436 264 I N 0.196 120.819 120.570 0.089 0.000 2.498 264 I HA 0.274 4.443 4.170 -0.002 0.000 0.290 264 I C -0.013 176.147 176.117 0.073 0.000 1.032 264 I CA -1.014 60.334 61.300 0.081 0.000 1.073 264 I CB 1.752 39.811 38.000 0.098 0.000 1.251 264 I HN -0.084 nan 8.210 nan 0.000 0.426 265 K N 3.897 124.333 120.400 0.060 0.000 2.484 265 K HA 0.176 4.495 4.320 -0.002 0.000 0.280 265 K C 0.535 177.175 176.600 0.067 0.000 1.013 265 K CA 1.023 57.343 56.287 0.055 0.000 1.029 265 K CB 0.025 32.553 32.500 0.046 0.000 0.902 265 K HN 0.608 nan 8.250 nan 0.000 0.481 266 S N 1.627 117.366 115.700 0.064 0.000 3.587 266 S HA -0.265 4.204 4.470 -0.002 0.000 0.337 266 S C 1.131 175.793 174.600 0.103 0.000 1.119 266 S CA 0.750 58.998 58.200 0.079 0.000 0.976 266 S CB -1.988 61.261 63.200 0.082 0.000 0.922 266 S HN 0.757 nan 8.310 nan 0.000 0.503 267 A N 1.254 124.136 122.820 0.103 0.000 1.873 267 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 267 A C 1.004 178.667 177.584 0.130 0.000 1.193 267 A CA 1.771 53.886 52.037 0.129 0.000 0.629 267 A CB -0.531 18.553 19.000 0.141 0.000 0.826 267 A HN 0.902 nan 8.150 nan 0.000 0.447 268 E N -0.970 119.309 120.200 0.132 0.000 2.210 268 E HA -0.140 4.208 4.350 -0.002 0.000 0.201 268 E C -2.388 174.177 176.600 -0.059 0.000 1.339 268 E CA 0.298 56.815 56.400 0.195 0.000 0.699 268 E CB -1.525 28.343 29.700 0.281 0.000 1.126 268 E HN 0.602 nan 8.360 nan 0.000 0.355 269 P HA -0.027 nan 4.420 nan 0.000 0.268 269 P C -0.291 176.892 177.300 -0.196 0.000 1.205 269 P CA 0.641 63.730 63.100 -0.020 0.000 0.771 269 P CB 0.852 32.547 31.700 -0.007 0.000 0.858 270 H N 0.970 120.067 119.070 0.045 0.000 4.577 270 H HA 0.348 4.902 4.556 -0.003 0.000 0.128 270 H C 1.205 176.606 175.328 0.122 0.000 1.298 270 H CA -0.195 55.740 56.048 -0.188 0.000 1.079 270 H CB -0.502 28.966 29.762 -0.491 0.000 1.566 270 H HN 0.503 nan 8.280 nan 0.000 0.316 271 G N 0.449 109.390 108.800 0.235 0.000 2.572 271 G HA2 0.442 4.401 3.960 -0.002 0.000 0.261 271 G HA3 0.442 4.401 3.960 -0.002 0.000 0.261 271 G C -0.897 174.180 174.900 0.294 0.000 1.197 271 G CA -0.143 45.115 45.100 0.264 0.000 0.870 271 G HN 0.368 nan 8.290 nan 0.000 0.548 272 I N -0.933 119.802 120.570 0.275 0.000 2.827 272 I HA 0.594 4.763 4.170 -0.002 0.000 0.298 272 I C -0.946 175.331 176.117 0.268 0.000 1.235 272 I CA -0.668 60.807 61.300 0.291 0.000 1.021 272 I CB 1.997 40.143 38.000 0.244 0.000 1.259 272 I HN 0.789 nan 8.210 nan 0.000 0.427 273 C N 5.406 124.883 119.300 0.295 0.000 3.318 273 C HA 0.710 5.168 4.460 -0.002 0.000 0.322 273 C C -2.046 173.166 174.990 0.371 0.000 1.398 273 C CA -0.620 58.570 59.018 0.287 0.000 1.339 273 C CB 1.756 29.631 27.740 0.225 0.000 1.668 273 C HN 0.688 nan 8.230 nan 0.000 0.462 274 F N 2.808 122.846 119.950 0.147 0.000 2.547 274 F HA 0.525 5.051 4.527 -0.003 0.000 0.316 274 F C 0.247 176.131 175.800 0.140 0.000 1.121 274 F CA -0.787 57.285 58.000 0.119 0.000 0.911 274 F CB 1.539 40.574 39.000 0.058 0.000 1.179 274 F HN 0.729 nan 8.300 nan 0.000 0.443 275 D N 2.110 122.313 120.400 -0.329 0.000 2.402 275 D HA 0.315 4.954 4.640 -0.002 0.000 0.216 275 D C 1.380 177.388 176.300 -0.486 0.000 1.128 275 D CA 0.545 54.396 54.000 -0.248 0.000 0.833 275 D CB 0.439 41.249 40.800 0.016 0.000 0.971 275 D HN 0.916 nan 8.370 nan 0.000 0.503 276 G N 0.112 108.181 108.800 -1.218 0.000 2.259 276 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.217 276 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.217 276 G C 0.914 175.409 174.900 -0.676 0.000 1.001 276 G CA 0.272 44.871 45.100 -0.835 0.000 0.627 276 G HN 0.405 nan 8.290 nan 0.000 0.501 277 E N -0.908 118.914 120.200 -0.630 0.000 2.717 277 E HA 0.147 4.496 4.350 -0.002 0.000 0.204 277 E C 0.131 176.670 176.600 -0.101 0.000 0.911 277 E CA 0.645 56.921 56.400 -0.206 0.000 1.370 277 E CB 0.920 30.555 29.700 -0.108 0.000 1.315 277 E HN 0.312 nan 8.360 nan 0.000 0.643 278 T N 2.033 116.473 114.554 -0.190 0.000 2.859 278 T HA 0.390 4.739 4.350 -0.002 0.000 0.281 278 T C -0.208 174.450 174.700 -0.070 0.000 1.005 278 T CA -0.484 61.494 62.100 -0.203 0.000 1.025 278 T CB 1.620 70.231 68.868 -0.429 0.000 0.977 278 T HN -0.042 nan 8.240 nan 0.000 0.458 279 I N 2.812 123.266 120.570 -0.194 0.000 2.304 279 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 279 I C -0.838 175.221 176.117 -0.096 0.000 1.018 279 I CA -0.667 60.548 61.300 -0.143 0.000 1.260 279 I CB 0.629 38.261 38.000 -0.614 0.000 1.390 279 I HN 0.656 nan 8.210 nan 0.000 0.475 280 W N 8.257 129.581 121.300 0.040 0.000 2.520 280 W HA 0.549 5.207 4.660 -0.004 0.000 0.323 280 W C -0.277 176.336 176.519 0.156 0.000 1.062 280 W CA -0.526 56.824 57.345 0.008 0.000 1.215 280 W CB 1.424 30.881 29.460 -0.005 0.000 1.340 280 W HN 0.308 nan 8.180 nan 0.000 0.516 281 F N 0.901 120.987 119.950 0.226 0.000 2.601 281 F HA 0.904 5.430 4.527 -0.002 0.000 0.309 281 F C -0.572 175.330 175.800 0.170 0.000 1.089 281 F CA -2.090 56.012 58.000 0.171 0.000 0.940 281 F CB 0.723 39.784 39.000 0.102 0.000 1.273 281 F HN 0.371 nan 8.300 nan 0.000 0.450 282 A N 4.204 127.232 122.820 0.347 0.000 2.309 282 A HA 0.792 5.110 4.320 -0.002 0.000 0.298 282 A C -0.697 177.070 177.584 0.305 0.000 1.165 282 A CA -0.658 51.534 52.037 0.257 0.000 0.821 282 A CB 0.718 19.871 19.000 0.255 0.000 1.102 282 A HN 0.884 nan 8.150 nan 0.000 0.500 283 M N 1.201 120.943 119.600 0.236 0.000 2.528 283 M HA 0.246 4.724 4.480 -0.002 0.000 0.321 283 M C 0.943 177.384 176.300 0.236 0.000 1.153 283 M CA -0.552 54.874 55.300 0.209 0.000 0.951 283 M CB 2.070 34.787 32.600 0.195 0.000 1.705 283 M HN 0.963 nan 8.290 nan 0.000 0.451 284 E N 1.601 121.939 120.200 0.229 0.000 2.070 284 E HA -0.163 4.186 4.350 -0.002 0.000 0.197 284 E C 1.000 177.728 176.600 0.213 0.000 1.004 284 E CA 1.851 58.454 56.400 0.339 0.000 0.805 284 E CB -0.105 29.806 29.700 0.352 0.000 0.744 284 E HN 0.800 nan 8.360 nan 0.000 0.451 285 C N 1.059 120.456 119.300 0.162 0.000 2.842 285 C HA 0.228 4.687 4.460 -0.002 0.000 0.472 285 C C -0.311 174.735 174.990 0.093 0.000 1.272 285 C CA -0.338 58.751 59.018 0.118 0.000 1.549 285 C CB -1.813 25.989 27.740 0.104 0.000 1.870 285 C HN 0.364 nan 8.230 nan 0.000 0.613 286 D N 0.642 121.099 120.400 0.096 0.000 2.708 286 D HA -0.169 4.470 4.640 -0.002 0.000 0.236 286 D C -0.039 176.293 176.300 0.053 0.000 1.146 286 D CA 1.367 55.407 54.000 0.067 0.000 0.662 286 D CB -0.737 40.090 40.800 0.045 0.000 1.059 286 D HN 0.778 nan 8.370 nan 0.000 0.428 287 K N -0.187 120.250 120.400 0.061 0.000 2.477 287 K HA 0.589 4.908 4.320 -0.002 0.000 0.255 287 K C -0.313 176.294 176.600 0.012 0.000 0.952 287 K CA -0.928 55.376 56.287 0.028 0.000 0.826 287 K CB 2.191 34.706 32.500 0.026 0.000 1.331 287 K HN -0.127 nan 8.250 nan 0.000 0.437 288 I N 1.664 122.214 120.570 -0.033 0.000 2.404 288 I HA 0.351 4.519 4.170 -0.002 0.000 0.293 288 I C 0.551 176.488 176.117 -0.301 0.000 0.992 288 I CA -0.476 60.773 61.300 -0.085 0.000 1.149 288 I CB 1.184 39.220 38.000 0.059 0.000 1.315 288 I HN 0.714 nan 8.210 nan 0.000 0.446 289 G N 5.321 113.646 108.800 -0.792 0.000 2.410 289 G HA2 0.638 4.596 3.960 -0.002 0.000 0.330 289 G HA3 0.638 4.596 3.960 -0.002 0.000 0.330 289 G C -0.623 173.700 174.900 -0.962 0.000 1.142 289 G CA -0.560 43.846 45.100 -1.157 0.000 0.902 289 G HN 0.544 nan 8.290 nan 0.000 0.491 290 K N 1.336 121.354 120.400 -0.636 0.000 2.502 290 K HA 0.384 4.702 4.320 -0.002 0.000 0.254 290 K C -1.270 175.122 176.600 -0.346 0.000 0.947 290 K CA -0.475 55.423 56.287 -0.647 0.000 0.834 290 K CB 2.492 34.507 32.500 -0.809 0.000 1.112 290 K HN 0.316 nan 8.250 nan 0.000 0.427 291 L N 2.564 123.624 121.223 -0.272 0.000 2.325 291 L HA 0.504 4.843 4.340 -0.002 0.000 0.281 291 L C -1.167 175.542 176.870 -0.269 0.000 1.004 291 L CA -0.184 54.548 54.840 -0.180 0.000 0.823 291 L CB 1.720 43.658 42.059 -0.201 0.000 1.236 291 L HN 0.579 nan 8.230 nan 0.000 0.415 292 T N 5.391 119.854 114.554 -0.151 0.000 2.879 292 T HA 0.443 4.791 4.350 -0.002 0.000 0.290 292 T C -0.375 174.323 174.700 -0.005 0.000 0.993 292 T CA -0.487 61.546 62.100 -0.111 0.000 0.975 292 T CB 1.557 70.358 68.868 -0.112 0.000 0.981 292 T HN 0.350 nan 8.240 nan 0.000 0.439 293 L N 4.139 125.384 121.223 0.036 0.000 2.290 293 L HA 0.465 4.804 4.340 -0.002 0.000 0.284 293 L C 0.121 177.041 176.870 0.083 0.000 1.078 293 L CA -0.617 54.297 54.840 0.124 0.000 0.815 293 L CB 0.540 42.705 42.059 0.177 0.000 1.162 293 L HN 0.545 nan 8.230 nan 0.000 0.435 294 I N 0.000 120.616 120.570 0.077 0.000 2.984 294 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 294 I CA 0.000 61.324 61.300 0.040 0.000 1.566 294 I CB 0.000 38.008 38.000 0.014 0.000 1.214 294 I HN 0.000 nan 8.210 nan 0.000 0.494