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 3o6v_1_A DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELMDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDMIVTTGS VRLDGASLHF APMEFPAVPD FDVATAMKAA AQESGATVHM DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS MKEWQDMGVL NFEMESATLL DATA SEQUENCE TMCASSGLKA GCVAGVIINR TQKEIPDHAT LKETEARSIK VVVEAARKML DATA SEQUENCE K 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.553 176.600 -0.079 0.000 0.988 8 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 8 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 9 T N 1.247 115.734 114.554 -0.111 0.000 2.924 9 T HA 0.628 4.987 4.350 0.015 0.000 0.291 9 T C -1.128 173.455 174.700 -0.196 0.000 1.045 9 T CA -0.319 61.695 62.100 -0.143 0.000 1.015 9 T CB 1.666 70.436 68.868 -0.164 0.000 1.103 9 T HN 0.190 nan 8.240 nan 0.000 0.496 10 V N 0.212 120.013 119.914 -0.187 0.000 3.155 10 V HA 0.666 4.796 4.120 0.015 0.000 0.313 10 V C 0.239 176.197 176.094 -0.228 0.000 1.162 10 V CA -0.708 61.476 62.300 -0.194 0.000 1.048 10 V CB 1.233 33.035 31.823 -0.035 0.000 1.092 10 V HN 0.831 nan 8.190 nan 0.000 0.447 11 F N -0.105 119.840 119.950 -0.009 0.000 2.187 11 F HA 0.115 4.651 4.527 0.015 0.000 0.295 11 F C 2.221 177.896 175.800 -0.208 0.000 1.091 11 F CA 2.348 60.279 58.000 -0.115 0.000 1.308 11 F CB -0.339 38.583 39.000 -0.130 0.000 1.030 11 F HN 0.689 nan 8.300 nan 0.000 0.487 12 H N -1.576 117.609 119.070 0.192 0.000 2.545 12 H HA 0.225 4.790 4.556 0.014 0.000 0.283 12 H C 1.977 177.405 175.328 0.167 0.000 0.997 12 H CA 0.540 56.712 56.048 0.207 0.000 1.269 12 H CB -0.115 29.760 29.762 0.188 0.000 1.451 12 H HN 0.040 nan 8.280 nan 0.000 0.508 13 L N -0.511 120.786 121.223 0.123 0.000 2.240 13 L HA 0.116 4.465 4.340 0.015 0.000 0.211 13 L C 1.371 178.283 176.870 0.070 0.000 1.106 13 L CA 0.863 55.739 54.840 0.060 0.000 0.793 13 L CB -0.203 41.831 42.059 -0.041 0.000 0.927 13 L HN 0.574 nan 8.230 nan 0.000 0.446 14 G N 0.860 109.667 108.800 0.012 0.000 2.147 14 G HA2 -0.229 3.740 3.960 0.015 0.000 0.244 14 G HA3 -0.229 3.740 3.960 0.015 0.000 0.244 14 G C 0.126 174.987 174.900 -0.065 0.000 1.005 14 G CA 0.269 45.347 45.100 -0.037 0.000 0.713 14 G HN 0.312 nan 8.290 nan 0.000 0.515 15 V N -2.576 117.300 119.914 -0.063 0.000 3.001 15 V HA 0.992 5.122 4.120 0.015 0.000 0.314 15 V C 0.346 176.396 176.094 -0.073 0.000 1.099 15 V CA 0.060 62.313 62.300 -0.079 0.000 0.989 15 V CB 1.780 33.557 31.823 -0.077 0.000 1.040 15 V HN 1.180 nan 8.190 nan 0.000 0.434 16 T N -1.769 112.741 114.554 -0.073 0.000 2.937 16 T HA 0.470 4.829 4.350 0.015 0.000 0.283 16 T C 0.819 175.487 174.700 -0.054 0.000 1.012 16 T CA 0.359 62.419 62.100 -0.066 0.000 0.997 16 T CB 1.822 70.651 68.868 -0.065 0.000 1.136 16 T HN 0.983 nan 8.240 nan 0.000 0.551 17 E N 0.363 120.534 120.200 -0.047 0.000 2.077 17 E HA -0.131 4.229 4.350 0.015 0.000 0.193 17 E C 2.262 178.839 176.600 -0.038 0.000 0.989 17 E CA 1.254 57.631 56.400 -0.038 0.000 0.800 17 E CB -0.617 29.064 29.700 -0.032 0.000 0.746 17 E HN 0.778 nan 8.360 nan 0.000 0.452 18 A N 1.170 123.966 122.820 -0.041 0.000 1.978 18 A HA -0.217 4.112 4.320 0.015 0.000 0.220 18 A C 1.765 179.324 177.584 -0.043 0.000 1.170 18 A CA 1.786 53.800 52.037 -0.039 0.000 0.636 18 A CB -0.499 18.479 19.000 -0.038 0.000 0.810 18 A HN 0.298 nan 8.150 nan 0.000 0.448 19 D N -0.426 119.942 120.400 -0.053 0.000 2.218 19 D HA -0.099 4.550 4.640 0.015 0.000 0.204 19 D C 1.375 177.643 176.300 -0.054 0.000 0.976 19 D CA 0.882 54.844 54.000 -0.063 0.000 0.853 19 D CB -0.136 40.614 40.800 -0.083 0.000 0.939 19 D HN 0.309 nan 8.370 nan 0.000 0.481 20 L N 0.489 121.685 121.223 -0.045 0.000 2.492 20 L HA 0.042 4.391 4.340 0.015 0.000 0.223 20 L C 0.199 177.050 176.870 -0.032 0.000 1.132 20 L CA 0.302 55.119 54.840 -0.038 0.000 0.850 20 L CB -0.749 41.288 42.059 -0.038 0.000 0.966 20 L HN -0.075 nan 8.230 nan 0.000 0.454 21 N N 0.556 119.237 118.700 -0.031 0.000 2.727 21 N HA -0.214 4.536 4.740 0.015 0.000 0.249 21 N C 1.136 176.632 175.510 -0.024 0.000 1.048 21 N CA 1.068 54.103 53.050 -0.025 0.000 0.714 21 N CB -1.410 37.064 38.487 -0.021 0.000 0.959 21 N HN 0.498 nan 8.380 nan 0.000 0.544 22 G N -2.677 106.107 108.800 -0.027 0.000 2.159 22 G HA2 -0.140 3.829 3.960 0.015 0.000 0.256 22 G HA3 -0.140 3.829 3.960 0.015 0.000 0.256 22 G C 0.334 175.214 174.900 -0.034 0.000 0.977 22 G CA 0.665 45.749 45.100 -0.027 0.000 0.652 22 G HN 1.249 nan 8.290 nan 0.000 0.531 23 A N 0.392 123.188 122.820 -0.039 0.000 2.511 23 A HA 0.602 4.931 4.320 0.015 0.000 0.242 23 A C 1.443 178.984 177.584 -0.072 0.000 1.069 23 A CA 1.726 53.731 52.037 -0.053 0.000 0.763 23 A CB 0.228 19.196 19.000 -0.053 0.000 1.001 23 A HN 1.620 nan 8.150 nan 0.000 0.498 24 T N 0.237 114.740 114.554 -0.086 0.000 3.091 24 T HA 0.428 4.787 4.350 0.015 0.000 0.277 24 T C 0.004 174.595 174.700 -0.182 0.000 0.996 24 T CA 0.005 62.038 62.100 -0.112 0.000 0.897 24 T CB -0.508 68.316 68.868 -0.074 0.000 1.109 24 T HN 0.558 nan 8.240 nan 0.000 0.534 25 L N 1.451 122.565 121.223 -0.181 0.000 2.386 25 L HA 0.878 5.227 4.340 0.015 0.000 0.271 25 L C -1.443 175.288 176.870 -0.231 0.000 0.993 25 L CA -0.971 53.733 54.840 -0.228 0.000 0.819 25 L CB 1.910 43.889 42.059 -0.133 0.000 1.294 25 L HN 0.202 nan 8.230 nan 0.000 0.414 26 A N 5.506 128.132 122.820 -0.322 0.000 2.386 26 A HA 0.744 5.073 4.320 0.015 0.000 0.311 26 A C -1.056 176.480 177.584 -0.080 0.000 1.068 26 A CA -0.565 51.358 52.037 -0.190 0.000 0.743 26 A CB 1.197 20.063 19.000 -0.224 0.000 1.258 26 A HN 0.668 nan 8.150 nan 0.000 0.429 27 I N 2.615 123.178 120.570 -0.013 0.000 2.353 27 I HA 0.366 4.545 4.170 0.015 0.000 0.293 27 I C -0.372 175.783 176.117 0.063 0.000 0.992 27 I CA -0.331 60.983 61.300 0.024 0.000 1.268 27 I CB 1.351 39.357 38.000 0.011 0.000 1.387 27 I HN 0.609 nan 8.210 nan 0.000 0.478 28 I N 5.555 126.177 120.570 0.087 0.000 2.595 28 I HA 0.495 4.674 4.170 0.015 0.000 0.275 28 I C -2.701 173.462 176.117 0.077 0.000 1.092 28 I CA -1.934 59.431 61.300 0.109 0.000 1.145 28 I CB 0.866 38.965 38.000 0.165 0.000 1.276 28 I HN 0.210 nan 8.210 nan 0.000 0.497 29 P HA 0.217 nan 4.420 nan 0.000 0.276 29 P C 0.767 178.095 177.300 0.046 0.000 1.261 29 P CA -0.037 63.087 63.100 0.040 0.000 0.800 29 P CB 1.678 33.392 31.700 0.024 0.000 1.066 30 G N -0.171 108.646 108.800 0.027 0.000 2.411 30 G HA2 -0.079 3.890 3.960 0.015 0.000 0.213 30 G HA3 -0.079 3.890 3.960 0.015 0.000 0.213 30 G C 0.338 175.243 174.900 0.008 0.000 1.166 30 G CA 0.423 45.535 45.100 0.020 0.000 0.802 30 G HN 0.515 nan 8.290 nan 0.000 0.533 31 D N 0.555 120.955 120.400 0.001 0.000 2.317 31 D HA 0.256 4.905 4.640 0.015 0.000 0.252 31 D C -1.385 174.919 176.300 0.006 0.000 1.174 31 D CA -2.317 51.678 54.000 -0.009 0.000 0.866 31 D CB 1.971 42.761 40.800 -0.017 0.000 1.127 31 D HN -0.041 nan 8.370 nan 0.000 0.467 32 P HA -0.087 nan 4.420 nan 0.000 0.219 32 P C 0.811 178.131 177.300 0.033 0.000 1.146 32 P CA 0.991 64.116 63.100 0.042 0.000 0.808 32 P CB 0.167 31.889 31.700 0.036 0.000 0.779 33 A N -0.420 122.403 122.820 0.005 0.000 2.168 33 A HA -0.106 4.223 4.320 0.015 0.000 0.215 33 A C 2.018 179.584 177.584 -0.030 0.000 1.152 33 A CA 0.949 52.980 52.037 -0.009 0.000 0.716 33 A CB -0.647 18.344 19.000 -0.015 0.000 0.794 33 A HN 0.018 nan 8.150 nan 0.000 0.465 34 R N -0.668 119.816 120.500 -0.027 0.000 2.276 34 R HA 0.088 4.437 4.340 0.015 0.000 0.196 34 R C 1.745 178.001 176.300 -0.073 0.000 0.961 34 R CA 0.734 56.808 56.100 -0.043 0.000 1.024 34 R CB -0.695 29.589 30.300 -0.026 0.000 0.940 34 R HN 0.430 nan 8.270 nan 0.000 0.480 35 V N 1.424 121.296 119.914 -0.071 0.000 2.295 35 V HA -0.272 3.857 4.120 0.015 0.000 0.246 35 V C 2.641 178.519 176.094 -0.360 0.000 1.049 35 V CA 1.972 64.204 62.300 -0.113 0.000 1.024 35 V CB -0.506 31.330 31.823 0.023 0.000 0.648 35 V HN 0.320 nan 8.190 nan 0.000 0.447 36 Q N 0.001 119.495 119.800 -0.510 0.000 2.084 36 Q HA -0.246 4.103 4.340 0.015 0.000 0.202 36 Q C 2.300 178.085 176.000 -0.359 0.000 0.978 36 Q CA 1.759 57.108 55.803 -0.757 0.000 0.844 36 Q CB -0.068 28.395 28.738 -0.458 0.000 0.898 36 Q HN 0.601 nan 8.270 nan 0.000 0.426 37 K N 0.073 120.349 120.400 -0.206 0.000 2.057 37 K HA -0.130 4.199 4.320 0.015 0.000 0.207 37 K C 2.058 178.596 176.600 -0.103 0.000 1.049 37 K CA 1.456 57.671 56.287 -0.120 0.000 0.931 37 K CB -0.099 32.353 32.500 -0.081 0.000 0.714 37 K HN 0.306 nan 8.250 nan 0.000 0.440 38 I N 0.863 121.367 120.570 -0.110 0.000 2.252 38 I HA -0.231 3.949 4.170 0.015 0.000 0.245 38 I C 2.491 178.565 176.117 -0.072 0.000 1.102 38 I CA 0.933 62.189 61.300 -0.073 0.000 1.385 38 I CB -0.341 37.628 38.000 -0.053 0.000 1.064 38 I HN 0.120 nan 8.210 nan 0.000 0.414 39 A N 0.389 123.135 122.820 -0.123 0.000 1.972 39 A HA -0.211 4.118 4.320 0.015 0.000 0.219 39 A C 2.112 179.679 177.584 -0.029 0.000 1.169 39 A CA 1.576 53.574 52.037 -0.065 0.000 0.635 39 A CB -0.547 18.391 19.000 -0.103 0.000 0.810 39 A HN 0.461 nan 8.150 nan 0.000 0.446 40 E N -0.406 119.758 120.200 -0.060 0.000 2.482 40 E HA 0.061 4.421 4.350 0.015 0.000 0.196 40 E C 1.322 177.913 176.600 -0.015 0.000 1.047 40 E CA 0.039 56.425 56.400 -0.023 0.000 0.869 40 E CB -0.114 29.566 29.700 -0.033 0.000 0.836 40 E HN 0.611 nan 8.360 nan 0.000 0.520 41 L N 0.155 121.365 121.223 -0.022 0.000 2.478 41 L HA 0.059 4.408 4.340 0.015 0.000 0.223 41 L C 1.125 177.991 176.870 -0.006 0.000 1.140 41 L CA 0.392 55.223 54.840 -0.015 0.000 0.842 41 L CB 0.016 42.063 42.059 -0.020 0.000 0.953 41 L HN 0.150 nan 8.230 nan 0.000 0.452 42 M N -1.648 117.952 119.600 0.000 0.000 2.872 42 M HA 0.292 4.781 4.480 0.015 0.000 0.290 42 M C -0.680 175.629 176.300 0.016 0.000 1.180 42 M CA -0.833 54.471 55.300 0.007 0.000 0.839 42 M CB 1.169 33.775 32.600 0.010 0.000 1.667 42 M HN -0.201 nan 8.290 nan 0.000 0.512 43 D N 1.206 121.616 120.400 0.017 0.000 2.264 43 D HA 0.179 4.828 4.640 0.015 0.000 0.249 43 D C -0.489 175.831 176.300 0.033 0.000 1.070 43 D CA 0.160 54.173 54.000 0.021 0.000 0.912 43 D CB 0.568 41.377 40.800 0.014 0.000 1.193 43 D HN 0.497 nan 8.370 nan 0.000 0.427 44 N N 0.652 119.374 118.700 0.037 0.000 2.705 44 N HA -0.109 4.641 4.740 0.015 0.000 0.255 44 N C -2.411 173.141 175.510 0.071 0.000 1.008 44 N CA 0.290 53.367 53.050 0.045 0.000 0.742 44 N CB -1.128 37.377 38.487 0.031 0.000 0.906 44 N HN 0.355 nan 8.380 nan 0.000 0.541 45 P HA 0.180 nan 4.420 nan 0.000 0.271 45 P C -0.218 177.204 177.300 0.203 0.000 1.216 45 P CA 0.013 63.220 63.100 0.179 0.000 0.771 45 P CB 1.168 32.982 31.700 0.190 0.000 0.864 46 V N 4.707 124.740 119.914 0.198 0.000 2.623 46 V HA 0.214 4.343 4.120 0.015 0.000 0.304 46 V C -0.227 175.752 176.094 -0.191 0.000 1.054 46 V CA -0.775 61.556 62.300 0.051 0.000 0.882 46 V CB 1.597 33.423 31.823 0.004 0.000 1.002 46 V HN 0.459 nan 8.190 nan 0.000 0.424 47 F N 4.954 124.553 119.950 -0.586 0.000 2.504 47 F HA 0.388 4.927 4.527 0.021 0.000 0.369 47 F C 0.631 176.156 175.800 -0.459 0.000 1.082 47 F CA 0.113 57.498 58.000 -1.025 0.000 1.216 47 F CB 0.579 39.165 39.000 -0.690 0.000 1.108 47 F HN 0.436 nan 8.300 nan 0.000 0.554 48 L N 4.552 125.150 121.223 -1.042 0.000 2.435 48 L HA 0.512 4.861 4.340 0.015 0.000 0.195 48 L C 0.503 176.795 176.870 -0.964 0.000 1.072 48 L CA 0.411 54.803 54.840 -0.747 0.000 0.833 48 L CB -0.292 41.550 42.059 -0.361 0.000 1.081 48 L HN 0.730 nan 8.230 nan 0.000 0.485 49 A N -1.000 121.216 122.820 -1.007 0.000 2.599 49 A HA 0.609 4.938 4.320 0.015 0.000 0.294 49 A C -1.253 176.276 177.584 -0.091 0.000 1.055 49 A CA -0.284 51.427 52.037 -0.543 0.000 0.683 49 A CB 1.701 20.580 19.000 -0.202 0.000 1.278 49 A HN -0.134 nan 8.150 nan 0.000 0.412 50 S N 0.083 115.910 115.700 0.211 0.000 2.672 50 S HA 0.655 5.134 4.470 0.015 0.000 0.291 50 S C -1.511 173.271 174.600 0.305 0.000 1.145 50 S CA -0.266 58.131 58.200 0.329 0.000 1.013 50 S CB 0.689 64.142 63.200 0.422 0.000 1.017 50 S HN 1.403 nan 8.310 nan 0.000 0.487 51 H N 3.076 122.255 119.070 0.183 0.000 2.966 51 H HA 0.691 5.255 4.556 0.014 0.000 0.347 51 H C 0.161 175.579 175.328 0.150 0.000 1.048 51 H CA 0.070 56.215 56.048 0.162 0.000 1.295 51 H CB 0.937 30.805 29.762 0.177 0.000 1.744 51 H HN 0.819 nan 8.280 nan 0.000 0.513 52 R N 1.834 122.073 120.500 -0.435 0.000 4.026 52 R HA -0.240 4.109 4.340 0.015 0.000 0.338 52 R C 0.528 176.653 176.300 -0.292 0.000 0.241 52 R CA 1.918 57.756 56.100 -0.436 0.000 1.115 52 R CB -1.264 28.708 30.300 -0.547 0.000 1.047 52 R HN 0.727 nan 8.270 nan 0.000 0.539 53 E N -0.350 119.553 120.200 -0.495 0.000 2.465 53 E HA 0.158 4.517 4.350 0.015 0.000 0.191 53 E C -0.656 175.760 176.600 -0.308 0.000 1.053 53 E CA 0.294 56.454 56.400 -0.400 0.000 0.869 53 E CB 0.146 29.571 29.700 -0.458 0.000 0.977 53 E HN 0.336 nan 8.360 nan 0.000 0.483 54 Y N -0.010 120.320 120.300 0.049 0.000 2.593 54 Y HA 0.387 4.945 4.550 0.013 0.000 0.331 54 Y C -0.154 175.826 175.900 0.132 0.000 0.986 54 Y CA -0.974 57.182 58.100 0.094 0.000 1.262 54 Y CB 1.066 39.598 38.460 0.120 0.000 1.098 54 Y HN -0.272 nan 8.280 nan 0.000 0.506 55 T N 3.829 118.551 114.554 0.280 0.000 2.771 55 T HA 0.598 4.958 4.350 0.015 0.000 0.281 55 T C -0.419 174.465 174.700 0.307 0.000 0.982 55 T CA -0.580 61.706 62.100 0.309 0.000 0.978 55 T CB 0.876 69.929 68.868 0.307 0.000 0.930 55 T HN 0.216 nan 8.240 nan 0.000 0.447 56 V N 4.402 124.470 119.914 0.256 0.000 2.487 56 V HA 0.532 4.661 4.120 0.015 0.000 0.298 56 V C -1.112 175.079 176.094 0.161 0.000 1.028 56 V CA -0.974 61.431 62.300 0.176 0.000 0.860 56 V CB 1.043 32.893 31.823 0.045 0.000 0.991 56 V HN 0.836 nan 8.190 nan 0.000 0.427 57 Y N 2.776 123.108 120.300 0.053 0.000 2.562 57 Y HA 0.716 5.264 4.550 -0.003 0.000 0.343 57 Y C 0.270 176.180 175.900 0.016 0.000 1.025 57 Y CA -0.823 57.309 58.100 0.053 0.000 1.082 57 Y CB 2.344 40.861 38.460 0.095 0.000 1.264 57 Y HN 0.520 nan 8.280 nan 0.000 0.478 58 R N 1.294 121.881 120.500 0.144 0.000 2.803 58 R HA 0.924 5.273 4.340 0.015 0.000 0.276 58 R C -1.593 174.776 176.300 0.114 0.000 0.978 58 R CA -0.521 55.629 56.100 0.084 0.000 0.939 58 R CB 1.775 32.084 30.300 0.015 0.000 1.179 58 R HN 0.811 nan 8.270 nan 0.000 0.472 59 A N 2.095 124.958 122.820 0.072 0.000 2.568 59 A HA 0.501 4.830 4.320 0.015 0.000 0.291 59 A C -1.715 175.887 177.584 0.030 0.000 1.159 59 A CA -0.798 51.276 52.037 0.062 0.000 0.679 59 A CB 1.675 20.716 19.000 0.068 0.000 1.285 59 A HN 0.715 nan 8.150 nan 0.000 0.428 60 E N -0.537 119.678 120.200 0.024 0.000 2.210 60 E HA 0.558 4.917 4.350 0.015 0.000 0.266 60 E C -1.767 174.837 176.600 0.007 0.000 0.883 60 E CA -0.595 55.812 56.400 0.011 0.000 0.761 60 E CB 2.545 32.250 29.700 0.009 0.000 1.156 60 E HN 0.407 nan 8.360 nan 0.000 0.412 61 L N 3.517 124.740 121.223 -0.000 0.000 2.372 61 L HA 0.350 4.699 4.340 0.015 0.000 0.274 61 L C -0.940 175.926 176.870 -0.005 0.000 0.988 61 L CA -0.213 54.625 54.840 -0.003 0.000 0.833 61 L CB 1.012 43.066 42.059 -0.008 0.000 1.236 61 L HN 0.495 nan 8.230 nan 0.000 0.410 62 D N 4.507 124.905 120.400 -0.004 0.000 2.701 62 D HA -0.214 4.435 4.640 0.015 0.000 0.235 62 D C 1.150 177.447 176.300 -0.005 0.000 1.155 62 D CA 1.510 55.507 54.000 -0.004 0.000 0.649 62 D CB -1.049 39.747 40.800 -0.006 0.000 1.050 62 D HN 1.224 nan 8.370 nan 0.000 0.425 63 G N -0.692 108.106 108.800 -0.003 0.000 2.179 63 G HA2 -0.354 3.615 3.960 0.015 0.000 0.260 63 G HA3 -0.354 3.615 3.960 0.015 0.000 0.260 63 G C 0.174 175.071 174.900 -0.005 0.000 0.977 63 G CA 0.584 45.682 45.100 -0.003 0.000 0.641 63 G HN 0.509 nan 8.290 nan 0.000 0.533 64 Q N 0.348 120.143 119.800 -0.008 0.000 2.282 64 Q HA 0.573 4.922 4.340 0.015 0.000 0.260 64 Q C 0.099 176.092 176.000 -0.012 0.000 0.964 64 Q CA -0.227 55.569 55.803 -0.012 0.000 0.880 64 Q CB 1.824 30.552 28.738 -0.016 0.000 1.286 64 Q HN 0.214 nan 8.270 nan 0.000 0.445 65 S N 1.542 117.233 115.700 -0.015 0.000 2.533 65 S HA 0.295 4.775 4.470 0.015 0.000 0.282 65 S C -0.308 174.278 174.600 -0.023 0.000 1.304 65 S CA -0.642 57.550 58.200 -0.015 0.000 1.063 65 S CB -0.006 63.183 63.200 -0.018 0.000 0.881 65 S HN 0.418 nan 8.310 nan 0.000 0.493 66 V N 3.235 123.140 119.914 -0.015 0.000 2.823 66 V HA 0.804 4.933 4.120 0.015 0.000 0.312 66 V C -0.413 175.676 176.094 -0.008 0.000 1.072 66 V CA -0.916 61.369 62.300 -0.024 0.000 0.937 66 V CB 1.549 33.361 31.823 -0.019 0.000 1.013 66 V HN 0.549 nan 8.190 nan 0.000 0.430 67 V N 3.518 123.418 119.914 -0.023 0.000 2.532 67 V HA 0.648 4.777 4.120 0.015 0.000 0.295 67 V C -0.189 175.921 176.094 0.027 0.000 1.041 67 V CA -0.422 61.881 62.300 0.006 0.000 0.926 67 V CB 1.900 33.712 31.823 -0.019 0.000 0.992 67 V HN 0.819 nan 8.190 nan 0.000 0.457 68 V N 3.278 123.239 119.914 0.079 0.000 2.444 68 V HA 0.503 4.632 4.120 0.015 0.000 0.294 68 V C -0.492 175.679 176.094 0.129 0.000 1.022 68 V CA -0.470 61.882 62.300 0.086 0.000 0.850 68 V CB 1.550 33.416 31.823 0.072 0.000 0.992 68 V HN 0.987 nan 8.190 nan 0.000 0.426 69 C N 5.024 124.398 119.300 0.123 0.000 2.551 69 C HA 0.721 5.190 4.460 0.015 0.000 0.332 69 C C 0.598 175.689 174.990 0.167 0.000 1.139 69 C CA -0.314 58.798 59.018 0.157 0.000 1.328 69 C CB 1.057 28.880 27.740 0.139 0.000 1.903 69 C HN 1.076 nan 8.230 nan 0.000 0.459 70 S N 3.332 119.147 115.700 0.192 0.000 2.593 70 S HA 0.421 4.900 4.470 0.015 0.000 0.269 70 S C 0.884 175.632 174.600 0.246 0.000 1.334 70 S CA 0.444 58.745 58.200 0.167 0.000 1.015 70 S CB 1.296 64.567 63.200 0.118 0.000 0.912 70 S HN 1.090 nan 8.310 nan 0.000 0.541 71 T N -2.284 112.371 114.554 0.169 0.000 2.959 71 T HA 0.544 4.903 4.350 0.015 0.000 0.254 71 T C 1.151 175.909 174.700 0.096 0.000 1.003 71 T CA 0.433 62.657 62.100 0.207 0.000 0.950 71 T CB -0.762 68.177 68.868 0.119 0.000 1.090 71 T HN 1.994 nan 8.240 nan 0.000 0.503 72 G N 1.610 110.403 108.800 -0.012 0.000 2.782 72 G HA2 -0.106 3.863 3.960 0.015 0.000 0.228 72 G HA3 -0.106 3.863 3.960 0.015 0.000 0.228 72 G C -0.650 174.227 174.900 -0.039 0.000 1.372 72 G CA -0.482 44.568 45.100 -0.083 0.000 0.862 72 G HN 0.651 nan 8.290 nan 0.000 0.547 73 I N 2.135 122.673 120.570 -0.054 0.000 2.342 73 I HA 0.547 4.726 4.170 0.015 0.000 0.291 73 I C 1.078 177.181 176.117 -0.022 0.000 1.010 73 I CA 0.918 62.197 61.300 -0.034 0.000 1.308 73 I CB 0.762 38.733 38.000 -0.047 0.000 1.400 73 I HN 2.045 nan 8.210 nan 0.000 0.488 74 G N 3.885 112.681 108.800 -0.008 0.000 2.699 74 G HA2 -0.096 3.873 3.960 0.015 0.000 0.686 74 G HA3 -0.096 3.873 3.960 0.015 0.000 0.686 74 G C 0.576 175.474 174.900 -0.003 0.000 1.301 74 G CA -0.462 44.635 45.100 -0.005 0.000 0.816 74 G HN 0.944 nan 8.290 nan 0.000 0.595 75 G N 0.372 109.168 108.800 -0.006 0.000 2.476 75 G HA2 0.020 3.989 3.960 0.015 0.000 0.218 75 G HA3 0.020 3.989 3.960 0.015 0.000 0.218 75 G C 0.139 175.035 174.900 -0.007 0.000 1.164 75 G CA 2.225 47.320 45.100 -0.007 0.000 0.768 75 G HN 0.699 nan 8.290 nan 0.000 0.560 76 P HA -0.115 nan 4.420 nan 0.000 0.214 76 P C 2.491 179.796 177.300 0.007 0.000 1.163 76 P CA 2.393 65.478 63.100 -0.025 0.000 0.883 76 P CB -0.252 31.426 31.700 -0.037 0.000 0.788 77 S N -1.799 113.912 115.700 0.019 0.000 2.382 77 S HA -0.142 4.337 4.470 0.015 0.000 0.228 77 S C 1.956 176.645 174.600 0.148 0.000 1.027 77 S CA 1.928 60.175 58.200 0.079 0.000 0.991 77 S CB -2.013 61.188 63.200 0.000 0.000 0.823 77 S HN 0.103 nan 8.310 nan 0.000 0.469 78 T N 2.999 117.596 114.554 0.073 0.000 2.746 78 T HA -0.106 4.253 4.350 0.015 0.000 0.267 78 T C 2.363 177.058 174.700 -0.008 0.000 1.039 78 T CA 1.804 63.933 62.100 0.048 0.000 1.142 78 T CB -0.749 68.120 68.868 0.002 0.000 0.866 78 T HN 0.788 nan 8.240 nan 0.000 0.444 79 S N 1.383 117.079 115.700 -0.007 0.000 2.400 79 S HA -0.069 4.410 4.470 0.015 0.000 0.232 79 S C 2.062 176.655 174.600 -0.012 0.000 1.025 79 S CA 0.895 59.091 58.200 -0.007 0.000 0.993 79 S CB -0.805 62.477 63.200 0.136 0.000 0.808 79 S HN 0.513 nan 8.310 nan 0.000 0.478 80 I N 2.128 122.681 120.570 -0.029 0.000 2.202 80 I HA -0.102 4.077 4.170 0.015 0.000 0.242 80 I C 3.117 179.133 176.117 -0.169 0.000 1.091 80 I CA 1.092 62.324 61.300 -0.113 0.000 1.368 80 I CB -0.715 37.139 38.000 -0.243 0.000 1.058 80 I HN 0.433 nan 8.210 nan 0.000 0.410 81 A N 0.474 123.175 122.820 -0.199 0.000 1.877 81 A HA -0.160 4.169 4.320 0.015 0.000 0.216 81 A C 2.422 179.959 177.584 -0.079 0.000 1.186 81 A CA 1.883 53.786 52.037 -0.222 0.000 0.620 81 A CB -0.997 17.960 19.000 -0.072 0.000 0.822 81 A HN 0.239 nan 8.150 nan 0.000 0.443 82 V N 0.150 119.987 119.914 -0.129 0.000 2.358 82 V HA -0.238 3.891 4.120 0.015 0.000 0.246 82 V C 2.616 178.616 176.094 -0.157 0.000 1.047 82 V CA 2.423 64.548 62.300 -0.291 0.000 1.035 82 V CB -0.770 30.700 31.823 -0.588 0.000 0.658 82 V HN 0.764 nan 8.190 nan 0.000 0.452 83 E N 0.997 121.140 120.200 -0.096 0.000 2.058 83 E HA -0.253 4.106 4.350 0.015 0.000 0.194 83 E C 2.068 178.698 176.600 0.050 0.000 0.997 83 E CA 2.050 58.449 56.400 -0.001 0.000 0.801 83 E CB -0.295 29.439 29.700 0.057 0.000 0.746 83 E HN 0.691 nan 8.360 nan 0.000 0.450 84 E N -0.175 120.048 120.200 0.038 0.000 2.152 84 E HA -0.086 4.273 4.350 0.015 0.000 0.192 84 E C 2.275 178.911 176.600 0.060 0.000 0.983 84 E CA 0.840 57.273 56.400 0.054 0.000 0.818 84 E CB -0.108 29.615 29.700 0.039 0.000 0.758 84 E HN 0.304 nan 8.360 nan 0.000 0.467 85 L N 0.705 121.986 121.223 0.097 0.000 2.083 85 L HA -0.170 4.179 4.340 0.015 0.000 0.209 85 L C 2.571 179.545 176.870 0.174 0.000 1.083 85 L CA 0.994 55.924 54.840 0.150 0.000 0.752 85 L CB -0.405 41.826 42.059 0.286 0.000 0.899 85 L HN 0.143 nan 8.230 nan 0.000 0.433 86 A N -0.550 122.414 122.820 0.241 0.000 1.898 86 A HA -0.235 4.094 4.320 0.015 0.000 0.216 86 A C 2.199 179.843 177.584 0.100 0.000 1.181 86 A CA 1.356 53.513 52.037 0.201 0.000 0.620 86 A CB -0.441 18.664 19.000 0.175 0.000 0.819 86 A HN 0.468 nan 8.150 nan 0.000 0.442 87 Q N -0.531 119.317 119.800 0.080 0.000 2.181 87 Q HA -0.079 4.271 4.340 0.015 0.000 0.205 87 Q C 1.372 177.389 176.000 0.029 0.000 0.980 87 Q CA 1.163 56.997 55.803 0.052 0.000 0.862 87 Q CB -0.290 28.479 28.738 0.050 0.000 0.905 87 Q HN 0.670 nan 8.270 nan 0.000 0.429 88 L N -1.100 120.140 121.223 0.028 0.000 2.611 88 L HA 0.199 4.549 4.340 0.015 0.000 0.229 88 L C 0.990 177.859 176.870 -0.001 0.000 1.137 88 L CA 0.365 55.207 54.840 0.004 0.000 0.901 88 L CB 0.208 42.264 42.059 -0.006 0.000 1.098 88 L HN 0.387 nan 8.230 nan 0.000 0.456 89 G N -0.217 108.590 108.800 0.012 0.000 2.179 89 G HA2 -0.222 3.747 3.960 0.015 0.000 0.220 89 G HA3 -0.222 3.747 3.960 0.015 0.000 0.220 89 G C 0.170 175.055 174.900 -0.025 0.000 0.990 89 G CA -0.232 44.868 45.100 -0.001 0.000 0.646 89 G HN 0.056 nan 8.290 nan 0.000 0.517 90 V N 1.583 121.475 119.914 -0.036 0.000 2.555 90 V HA 0.456 4.585 4.120 0.015 0.000 0.286 90 V C 1.389 177.412 176.094 -0.119 0.000 1.044 90 V CA 0.076 62.277 62.300 -0.166 0.000 1.026 90 V CB 1.415 33.046 31.823 -0.320 0.000 0.981 90 V HN 0.326 nan 8.190 nan 0.000 0.480 91 R N 1.714 122.105 120.500 -0.182 0.000 2.453 91 R HA 0.216 4.565 4.340 0.015 0.000 0.233 91 R C 0.112 176.396 176.300 -0.027 0.000 0.895 91 R CA 0.140 56.232 56.100 -0.014 0.000 1.028 91 R CB 0.918 31.218 30.300 0.001 0.000 1.255 91 R HN 0.645 nan 8.270 nan 0.000 0.571 92 T N 1.327 115.711 114.554 -0.282 0.000 2.841 92 T HA 0.589 4.948 4.350 0.015 0.000 0.285 92 T C -1.074 173.389 174.700 -0.395 0.000 0.991 92 T CA -0.255 61.747 62.100 -0.163 0.000 0.966 92 T CB 1.212 70.018 68.868 -0.104 0.000 0.962 92 T HN -0.167 nan 8.240 nan 0.000 0.438 93 F N 2.840 122.783 119.950 -0.011 0.000 2.507 93 F HA 0.564 5.100 4.527 0.015 0.000 0.328 93 F C -0.723 175.070 175.800 -0.012 0.000 1.136 93 F CA -1.056 56.936 58.000 -0.012 0.000 0.930 93 F CB 1.340 40.327 39.000 -0.020 0.000 1.166 93 F HN 0.234 nan 8.300 nan 0.000 0.436 94 L N 4.102 125.392 121.223 0.112 0.000 2.294 94 L HA 0.507 4.856 4.340 0.015 0.000 0.283 94 L C -0.055 176.857 176.870 0.070 0.000 1.015 94 L CA -0.570 54.310 54.840 0.067 0.000 0.831 94 L CB 1.176 43.248 42.059 0.021 0.000 1.217 94 L HN 0.416 nan 8.230 nan 0.000 0.420 95 R N 2.843 123.381 120.500 0.063 0.000 2.308 95 R HA 0.684 5.033 4.340 0.015 0.000 0.305 95 R C -1.193 175.124 176.300 0.027 0.000 1.053 95 R CA -0.194 55.935 56.100 0.048 0.000 0.957 95 R CB 1.220 31.542 30.300 0.037 0.000 1.022 95 R HN 0.390 nan 8.270 nan 0.000 0.461 96 V N 4.143 124.071 119.914 0.024 0.000 2.823 96 V HA 0.983 5.112 4.120 0.015 0.000 0.312 96 V C -0.355 175.745 176.094 0.010 0.000 1.072 96 V CA 0.324 62.631 62.300 0.012 0.000 0.937 96 V CB 1.798 33.624 31.823 0.006 0.000 1.013 96 V HN 0.986 nan 8.190 nan 0.000 0.430 97 G N 3.013 111.817 108.800 0.005 0.000 2.490 97 G HA2 0.622 4.591 3.960 0.015 0.000 0.308 97 G HA3 0.622 4.591 3.960 0.015 0.000 0.308 97 G C -0.703 174.198 174.900 0.002 0.000 1.286 97 G CA 0.176 45.278 45.100 0.004 0.000 0.825 97 G HN 1.200 nan 8.290 nan 0.000 0.479 98 T N -2.661 111.895 114.554 0.004 0.000 2.930 98 T HA 0.820 5.179 4.350 0.015 0.000 0.290 98 T C -0.475 174.234 174.700 0.015 0.000 1.052 98 T CA -0.479 61.624 62.100 0.004 0.000 1.017 98 T CB 2.183 71.050 68.868 -0.002 0.000 1.137 98 T HN 1.165 nan 8.240 nan 0.000 0.511 99 T N -0.727 113.835 114.554 0.014 0.000 2.802 99 T HA 0.662 5.021 4.350 0.015 0.000 0.311 99 T C -0.282 174.428 174.700 0.016 0.000 1.405 99 T CA -0.250 61.863 62.100 0.022 0.000 1.016 99 T CB 1.287 70.163 68.868 0.013 0.000 1.352 99 T HN 1.160 nan 8.240 nan 0.000 0.498 100 G N 0.726 109.540 108.800 0.025 0.000 2.451 100 G HA2 0.694 4.663 3.960 0.015 0.000 0.303 100 G HA3 0.694 4.663 3.960 0.015 0.000 0.303 100 G C -0.475 174.421 174.900 -0.006 0.000 1.166 100 G CA -0.159 44.950 45.100 0.014 0.000 0.884 100 G HN 0.956 nan 8.290 nan 0.000 0.514 101 A N 0.428 123.229 122.820 -0.032 0.000 2.320 101 A HA 0.662 4.991 4.320 0.015 0.000 0.334 101 A C 0.672 178.222 177.584 -0.056 0.000 1.147 101 A CA -0.738 51.252 52.037 -0.078 0.000 0.820 101 A CB 0.990 19.907 19.000 -0.138 0.000 1.218 101 A HN 1.205 nan 8.150 nan 0.000 0.482 102 I N -2.419 118.103 120.570 -0.081 0.000 4.081 102 I HA 0.287 4.466 4.170 0.015 0.000 0.333 102 I C -0.424 175.664 176.117 -0.048 0.000 1.413 102 I CA -0.196 61.081 61.300 -0.039 0.000 1.110 102 I CB 0.298 38.278 38.000 -0.033 0.000 1.082 102 I HN 0.296 nan 8.210 nan 0.000 0.402 103 Q N 2.013 121.748 119.800 -0.110 0.000 2.293 103 Q HA 0.401 4.750 4.340 0.015 0.000 0.261 103 Q C -1.992 173.939 176.000 -0.114 0.000 0.960 103 Q CA -1.935 53.813 55.803 -0.091 0.000 0.882 103 Q CB 2.094 30.731 28.738 -0.169 0.000 1.275 103 Q HN 0.000 nan 8.270 nan 0.000 0.445 104 P HA -0.149 nan 4.420 nan 0.000 0.220 104 P C 0.862 178.167 177.300 0.008 0.000 1.148 104 P CA 1.306 64.412 63.100 0.010 0.000 0.803 104 P CB 0.118 31.850 31.700 0.053 0.000 0.782 105 H N -1.806 117.242 119.070 -0.036 0.000 2.551 105 H HA 0.112 4.677 4.556 0.016 0.000 0.266 105 H C -0.024 175.280 175.328 -0.040 0.000 0.977 105 H CA 0.237 56.275 56.048 -0.018 0.000 1.163 105 H CB -0.676 29.087 29.762 0.002 0.000 1.381 105 H HN -0.081 nan 8.280 nan 0.000 0.581 106 V N 3.445 123.019 119.914 -0.567 0.000 2.406 106 V HA 0.110 4.239 4.120 0.015 0.000 0.272 106 V C 0.016 176.006 176.094 -0.174 0.000 1.043 106 V CA -0.735 61.260 62.300 -0.508 0.000 0.915 106 V CB 1.143 32.540 31.823 -0.710 0.000 0.988 106 V HN 0.365 nan 8.190 nan 0.000 0.466 107 N N 2.684 121.363 118.700 -0.034 0.000 2.472 107 N HA 0.440 5.189 4.740 0.015 0.000 0.289 107 N C -0.377 175.135 175.510 0.003 0.000 1.156 107 N CA -0.554 52.494 53.050 -0.003 0.000 0.940 107 N CB 2.076 40.581 38.487 0.030 0.000 1.200 107 N HN 0.349 nan 8.380 nan 0.000 0.511 108 V N 0.969 120.882 119.914 -0.001 0.000 2.617 108 V HA 0.184 4.313 4.120 0.015 0.000 0.304 108 V C 1.535 177.634 176.094 0.008 0.000 1.040 108 V CA 1.563 63.864 62.300 0.001 0.000 1.149 108 V CB 0.149 31.973 31.823 0.001 0.000 0.914 108 V HN 1.057 nan 8.190 nan 0.000 0.487 109 G N 3.658 112.461 108.800 0.006 0.000 2.234 109 G HA2 -0.191 3.778 3.960 0.015 0.000 0.235 109 G HA3 -0.191 3.778 3.960 0.015 0.000 0.235 109 G C 0.024 174.934 174.900 0.017 0.000 0.997 109 G CA 0.088 45.192 45.100 0.006 0.000 0.623 109 G HN 0.670 nan 8.290 nan 0.000 0.514 110 D N 0.785 121.210 120.400 0.041 0.000 2.384 110 D HA 0.595 5.244 4.640 0.015 0.000 0.244 110 D C 1.089 177.428 176.300 0.064 0.000 1.251 110 D CA 0.373 54.416 54.000 0.072 0.000 0.961 110 D CB 0.341 41.265 40.800 0.206 0.000 1.116 110 D HN 0.232 nan 8.370 nan 0.000 0.484 111 M N 0.639 120.279 119.600 0.067 0.000 2.464 111 M HA 0.446 4.935 4.480 0.015 0.000 0.308 111 M C -0.707 175.643 176.300 0.083 0.000 1.127 111 M CA -0.608 54.721 55.300 0.047 0.000 0.913 111 M CB 2.005 34.608 32.600 0.005 0.000 1.689 111 M HN 0.151 nan 8.290 nan 0.000 0.445 112 I N 2.421 123.026 120.570 0.059 0.000 2.406 112 I HA 0.450 4.629 4.170 0.015 0.000 0.290 112 I C -0.686 175.444 176.117 0.021 0.000 0.999 112 I CA -0.931 60.405 61.300 0.060 0.000 1.124 112 I CB 2.047 40.063 38.000 0.027 0.000 1.289 112 I HN 0.298 nan 8.210 nan 0.000 0.441 113 V N 4.935 124.859 119.914 0.017 0.000 2.384 113 V HA 0.263 4.392 4.120 0.015 0.000 0.287 113 V C 0.248 176.337 176.094 -0.007 0.000 1.020 113 V CA -0.557 61.739 62.300 -0.007 0.000 0.850 113 V CB 1.568 33.375 31.823 -0.027 0.000 0.987 113 V HN 0.703 nan 8.190 nan 0.000 0.436 114 T N 3.513 118.059 114.554 -0.013 0.000 2.814 114 T HA 0.160 4.519 4.350 0.015 0.000 0.297 114 T C 1.278 175.970 174.700 -0.013 0.000 0.956 114 T CA 0.372 62.462 62.100 -0.016 0.000 1.123 114 T CB 0.890 69.746 68.868 -0.020 0.000 0.902 114 T HN 0.977 nan 8.240 nan 0.000 0.528 115 T N 0.202 114.751 114.554 -0.007 0.000 3.044 115 T HA 0.459 4.819 4.350 0.015 0.000 0.250 115 T C 0.852 175.556 174.700 0.007 0.000 1.081 115 T CA 0.041 62.144 62.100 0.006 0.000 1.040 115 T CB 0.325 69.204 68.868 0.018 0.000 0.962 115 T HN 0.793 nan 8.240 nan 0.000 0.506 116 G N -0.299 108.495 108.800 -0.011 0.000 2.442 116 G HA2 0.482 4.451 3.960 0.015 0.000 0.296 116 G HA3 0.482 4.451 3.960 0.015 0.000 0.296 116 G C -1.634 173.240 174.900 -0.043 0.000 1.564 116 G CA -0.751 44.338 45.100 -0.018 0.000 0.828 116 G HN 0.146 nan 8.290 nan 0.000 0.571 117 S N -0.604 115.069 115.700 -0.045 0.000 2.500 117 S HA 0.603 5.082 4.470 0.015 0.000 0.301 117 S C 0.160 174.699 174.600 -0.102 0.000 1.092 117 S CA -0.586 57.569 58.200 -0.077 0.000 1.030 117 S CB 1.865 65.037 63.200 -0.048 0.000 1.031 117 S HN 0.783 nan 8.310 nan 0.000 0.483 118 V N 3.856 123.654 119.914 -0.194 0.000 2.479 118 V HA 0.166 4.295 4.120 0.015 0.000 0.281 118 V C 0.674 176.680 176.094 -0.145 0.000 1.031 118 V CA 0.018 62.166 62.300 -0.254 0.000 1.038 118 V CB -0.082 31.378 31.823 -0.605 0.000 0.981 118 V HN 0.710 nan 8.190 nan 0.000 0.478 119 R N 5.326 125.793 120.500 -0.055 0.000 3.266 119 R HA 0.303 4.652 4.340 0.015 0.000 0.224 119 R C 0.020 176.356 176.300 0.061 0.000 1.525 119 R CA -0.116 55.994 56.100 0.017 0.000 1.364 119 R CB -0.029 30.304 30.300 0.055 0.000 1.276 119 R HN 0.668 nan 8.270 nan 0.000 0.660 120 L N 2.078 123.343 121.223 0.071 0.000 2.851 120 L HA 0.126 4.475 4.340 0.015 0.000 0.237 120 L C 0.299 177.260 176.870 0.152 0.000 1.257 120 L CA -0.234 54.717 54.840 0.186 0.000 1.061 120 L CB -0.717 41.500 42.059 0.263 0.000 1.372 120 L HN 0.497 nan 8.230 nan 0.000 0.493 121 D N -1.448 119.014 120.400 0.105 0.000 2.654 121 D HA 0.340 4.989 4.640 0.015 0.000 0.255 121 D C 0.688 177.037 176.300 0.081 0.000 1.101 121 D CA -0.312 53.733 54.000 0.076 0.000 1.116 121 D CB 1.844 42.671 40.800 0.046 0.000 1.348 121 D HN -0.074 nan 8.370 nan 0.000 0.609 122 G N -1.237 107.591 108.800 0.047 0.000 2.747 122 G HA2 0.259 4.228 3.960 0.015 0.000 0.202 122 G HA3 0.259 4.228 3.960 0.015 0.000 0.202 122 G C 1.244 176.136 174.900 -0.014 0.000 1.090 122 G CA 0.593 45.721 45.100 0.046 0.000 0.779 122 G HN 0.614 nan 8.290 nan 0.000 0.535 123 A N 1.740 124.506 122.820 -0.090 0.000 2.015 123 A HA 0.038 4.367 4.320 0.015 0.000 0.219 123 A C 2.647 180.293 177.584 0.103 0.000 1.163 123 A CA 2.270 54.202 52.037 -0.175 0.000 0.646 123 A CB -0.624 18.324 19.000 -0.087 0.000 0.806 123 A HN 0.723 nan 8.150 nan 0.000 0.448 124 S N 0.373 116.157 115.700 0.140 0.000 2.400 124 S HA -0.138 4.341 4.470 0.015 0.000 0.232 124 S C 1.695 176.433 174.600 0.229 0.000 1.025 124 S CA 1.540 59.867 58.200 0.211 0.000 0.993 124 S CB -0.766 62.513 63.200 0.131 0.000 0.808 124 S HN 0.461 nan 8.310 nan 0.000 0.478 125 L N 0.746 122.084 121.223 0.191 0.000 2.465 125 L HA 0.030 4.379 4.340 0.015 0.000 0.224 125 L C 2.296 179.251 176.870 0.141 0.000 1.145 125 L CA 0.958 55.897 54.840 0.165 0.000 0.834 125 L CB -0.702 41.452 42.059 0.158 0.000 0.944 125 L HN 0.497 nan 8.230 nan 0.000 0.451 126 H N -1.712 117.288 119.070 -0.117 0.000 2.551 126 H HA 0.018 4.583 4.556 0.016 0.000 0.266 126 H C 1.319 176.258 175.328 -0.648 0.000 0.977 126 H CA 0.612 56.441 56.048 -0.366 0.000 1.163 126 H CB 0.396 29.880 29.762 -0.462 0.000 1.381 126 H HN 0.358 nan 8.280 nan 0.000 0.581 127 F N -0.235 119.737 119.950 0.037 0.000 2.667 127 F HA 0.424 4.961 4.527 0.016 0.000 0.288 127 F C 0.892 176.607 175.800 -0.142 0.000 1.086 127 F CA -0.027 57.937 58.000 -0.060 0.000 1.297 127 F CB 1.020 39.968 39.000 -0.087 0.000 1.059 127 F HN -0.038 nan 8.300 nan 0.000 0.624 128 A N 0.356 123.199 122.820 0.038 0.000 2.574 128 A HA 0.628 4.957 4.320 0.015 0.000 0.297 128 A C -2.763 174.841 177.584 0.033 0.000 1.062 128 A CA -1.459 50.532 52.037 -0.077 0.000 0.686 128 A CB 0.659 19.427 19.000 -0.387 0.000 1.285 128 A HN -0.180 nan 8.150 nan 0.000 0.403 129 P HA 0.115 nan 4.420 nan 0.000 0.271 129 P C 0.821 178.199 177.300 0.129 0.000 1.233 129 P CA -0.223 62.924 63.100 0.080 0.000 0.789 129 P CB 0.441 32.184 31.700 0.073 0.000 0.951 130 M N 1.136 120.801 119.600 0.108 0.000 2.267 130 M HA -0.170 4.319 4.480 0.015 0.000 0.263 130 M C 1.484 177.859 176.300 0.124 0.000 1.063 130 M CA 1.895 57.263 55.300 0.114 0.000 1.090 130 M CB -1.212 31.440 32.600 0.087 0.000 1.392 130 M HN 0.306 nan 8.290 nan 0.000 0.422 131 E N -0.925 119.347 120.200 0.121 0.000 2.265 131 E HA -0.092 4.267 4.350 0.015 0.000 0.196 131 E C 0.195 176.865 176.600 0.118 0.000 0.996 131 E CA 0.498 56.959 56.400 0.101 0.000 0.832 131 E CB -0.404 29.347 29.700 0.085 0.000 0.756 131 E HN 0.485 nan 8.360 nan 0.000 0.491 132 F N 2.250 122.220 119.950 0.033 0.000 2.443 132 F HA 0.177 4.713 4.527 0.015 0.000 0.353 132 F C -1.998 173.819 175.800 0.028 0.000 1.101 132 F CA -2.808 55.211 58.000 0.032 0.000 1.226 132 F CB 0.651 39.676 39.000 0.042 0.000 1.140 132 F HN -0.138 nan 8.300 nan 0.000 0.557 133 P HA 0.192 nan 4.420 nan 0.000 0.286 133 P C -1.454 175.863 177.300 0.028 0.000 1.269 133 P CA -0.450 62.563 63.100 -0.144 0.000 0.787 133 P CB 1.333 32.884 31.700 -0.249 0.000 0.920 134 A N 3.826 126.690 122.820 0.073 0.000 2.915 134 A HA 0.365 4.695 4.320 0.015 0.000 0.292 134 A C 0.029 177.639 177.584 0.043 0.000 1.632 134 A CA -0.338 51.754 52.037 0.092 0.000 1.337 134 A CB -0.704 18.331 19.000 0.059 0.000 1.111 134 A HN 0.467 nan 8.150 nan 0.000 0.569 135 V N 4.346 124.293 119.914 0.055 0.000 2.680 135 V HA 0.684 4.813 4.120 0.015 0.000 0.309 135 V C -2.443 173.684 176.094 0.055 0.000 1.052 135 V CA -2.124 60.197 62.300 0.034 0.000 0.908 135 V CB 2.511 34.338 31.823 0.006 0.000 1.001 135 V HN 0.679 nan 8.190 nan 0.000 0.431 136 P HA 0.216 nan 4.420 nan 0.000 0.276 136 P C -1.009 176.339 177.300 0.079 0.000 1.252 136 P CA -0.206 62.924 63.100 0.050 0.000 0.802 136 P CB 0.718 32.432 31.700 0.023 0.000 1.035 137 D N -0.186 120.261 120.400 0.078 0.000 2.455 137 D HA -0.047 4.602 4.640 0.015 0.000 0.241 137 D C 0.840 177.208 176.300 0.114 0.000 1.138 137 D CA -0.113 53.949 54.000 0.104 0.000 0.877 137 D CB 0.035 40.887 40.800 0.087 0.000 1.187 137 D HN 0.192 nan 8.370 nan 0.000 0.451 138 F N 2.811 122.770 119.950 0.015 0.000 2.171 138 F HA -0.133 4.404 4.527 0.016 0.000 0.300 138 F C 1.723 177.528 175.800 0.009 0.000 1.090 138 F CA 1.377 59.383 58.000 0.009 0.000 1.293 138 F CB 0.071 39.075 39.000 0.005 0.000 1.013 138 F HN 0.467 nan 8.300 nan 0.000 0.486 139 D N -0.237 120.222 120.400 0.099 0.000 2.117 139 D HA -0.146 4.503 4.640 0.015 0.000 0.197 139 D C 2.532 178.796 176.300 -0.059 0.000 0.987 139 D CA 1.540 55.549 54.000 0.014 0.000 0.829 139 D CB -0.516 40.319 40.800 0.060 0.000 0.961 139 D HN 0.214 nan 8.370 nan 0.000 0.460 140 V N 1.596 121.490 119.914 -0.033 0.000 2.307 140 V HA -0.202 3.927 4.120 0.015 0.000 0.245 140 V C 2.589 178.631 176.094 -0.086 0.000 1.045 140 V CA 1.714 63.992 62.300 -0.038 0.000 1.024 140 V CB -0.801 31.023 31.823 0.001 0.000 0.651 140 V HN 0.159 nan 8.190 nan 0.000 0.449 141 A N -0.199 122.543 122.820 -0.131 0.000 1.902 141 A HA -0.232 4.097 4.320 0.015 0.000 0.217 141 A C 2.396 179.836 177.584 -0.240 0.000 1.181 141 A CA 2.538 54.469 52.037 -0.177 0.000 0.623 141 A CB -0.973 17.901 19.000 -0.210 0.000 0.818 141 A HN 0.502 nan 8.150 nan 0.000 0.443 142 T N 0.152 114.495 114.554 -0.351 0.000 2.746 142 T HA 0.005 4.364 4.350 0.015 0.000 0.267 142 T C 2.209 176.816 174.700 -0.155 0.000 1.039 142 T CA 1.519 63.434 62.100 -0.309 0.000 1.142 142 T CB -0.392 68.268 68.868 -0.348 0.000 0.866 142 T HN 0.595 nan 8.240 nan 0.000 0.444 143 A N 1.167 123.918 122.820 -0.116 0.000 1.930 143 A HA 0.010 4.339 4.320 0.015 0.000 0.217 143 A C 2.310 179.856 177.584 -0.063 0.000 1.175 143 A CA 1.322 53.318 52.037 -0.070 0.000 0.627 143 A CB -0.602 18.369 19.000 -0.049 0.000 0.815 143 A HN 0.451 nan 8.150 nan 0.000 0.443 144 M N -0.897 118.662 119.600 -0.069 0.000 2.132 144 M HA -0.111 4.379 4.480 0.015 0.000 0.263 144 M C 2.258 178.524 176.300 -0.058 0.000 1.065 144 M CA 1.840 57.108 55.300 -0.054 0.000 1.122 144 M CB -0.266 32.306 32.600 -0.047 0.000 1.365 144 M HN 0.452 nan 8.290 nan 0.000 0.411 145 K N 0.776 121.130 120.400 -0.078 0.000 2.026 145 K HA -0.157 4.172 4.320 0.015 0.000 0.208 145 K C 1.963 178.527 176.600 -0.060 0.000 1.048 145 K CA 1.589 57.833 56.287 -0.072 0.000 0.929 145 K CB -0.096 32.349 32.500 -0.092 0.000 0.713 145 K HN 0.273 nan 8.250 nan 0.000 0.439 146 A N 0.989 123.772 122.820 -0.061 0.000 1.877 146 A HA -0.098 4.231 4.320 0.015 0.000 0.216 146 A C 2.329 179.891 177.584 -0.038 0.000 1.186 146 A CA 1.903 53.913 52.037 -0.046 0.000 0.620 146 A CB -0.829 18.145 19.000 -0.043 0.000 0.822 146 A HN 0.493 nan 8.150 nan 0.000 0.443 147 A N -0.226 122.572 122.820 -0.037 0.000 1.898 147 A HA 0.194 4.523 4.320 0.015 0.000 0.216 147 A C 2.508 180.074 177.584 -0.030 0.000 1.181 147 A CA 2.046 54.065 52.037 -0.030 0.000 0.620 147 A CB -1.006 17.977 19.000 -0.028 0.000 0.819 147 A HN 1.030 nan 8.150 nan 0.000 0.442 148 A N -0.662 122.138 122.820 -0.034 0.000 1.877 148 A HA -0.213 4.116 4.320 0.015 0.000 0.216 148 A C 2.140 179.702 177.584 -0.037 0.000 1.186 148 A CA 1.655 53.672 52.037 -0.034 0.000 0.620 148 A CB -0.600 18.379 19.000 -0.036 0.000 0.822 148 A HN 0.643 nan 8.150 nan 0.000 0.443 149 Q N -0.612 119.163 119.800 -0.042 0.000 2.124 149 Q HA -0.186 4.163 4.340 0.015 0.000 0.202 149 Q C 1.869 177.850 176.000 -0.032 0.000 0.977 149 Q CA 1.523 57.301 55.803 -0.041 0.000 0.850 149 Q CB -0.197 28.516 28.738 -0.042 0.000 0.901 149 Q HN 0.758 nan 8.270 nan 0.000 0.429 150 E N 0.424 120.607 120.200 -0.028 0.000 2.265 150 E HA -0.138 4.221 4.350 0.015 0.000 0.196 150 E C 2.017 178.605 176.600 -0.021 0.000 0.996 150 E CA 1.112 57.499 56.400 -0.023 0.000 0.832 150 E CB 0.022 29.709 29.700 -0.021 0.000 0.756 150 E HN 0.295 nan 8.360 nan 0.000 0.491 151 S N -0.870 114.817 115.700 -0.023 0.000 2.481 151 S HA 0.035 4.514 4.470 0.015 0.000 0.231 151 S C 1.704 176.292 174.600 -0.019 0.000 0.996 151 S CA 0.671 58.859 58.200 -0.020 0.000 0.942 151 S CB 0.281 63.468 63.200 -0.021 0.000 0.768 151 S HN 0.370 nan 8.310 nan 0.000 0.520 152 G N 0.514 109.300 108.800 -0.022 0.000 2.176 152 G HA2 -0.060 3.909 3.960 0.015 0.000 0.232 152 G HA3 -0.060 3.909 3.960 0.015 0.000 0.232 152 G C 0.279 175.164 174.900 -0.025 0.000 0.986 152 G CA -0.023 45.064 45.100 -0.021 0.000 0.643 152 G HN 1.247 nan 8.290 nan 0.000 0.522 153 A N 0.137 122.939 122.820 -0.029 0.000 2.366 153 A HA 0.662 4.991 4.320 0.015 0.000 0.249 153 A C 0.775 178.326 177.584 -0.054 0.000 1.084 153 A CA 1.115 53.132 52.037 -0.033 0.000 0.794 153 A CB 0.289 19.272 19.000 -0.028 0.000 1.034 153 A HN 0.755 nan 8.150 nan 0.000 0.491 154 T N 1.292 115.807 114.554 -0.064 0.000 2.794 154 T HA 0.452 4.811 4.350 0.015 0.000 0.296 154 T C -0.200 174.366 174.700 -0.224 0.000 0.949 154 T CA -0.017 62.003 62.100 -0.133 0.000 1.101 154 T CB 0.367 69.171 68.868 -0.107 0.000 0.905 154 T HN 0.420 nan 8.240 nan 0.000 0.516 155 V N 5.192 124.931 119.914 -0.291 0.000 2.495 155 V HA 0.378 4.507 4.120 0.015 0.000 0.298 155 V C -0.327 175.536 176.094 -0.385 0.000 1.031 155 V CA -0.963 61.188 62.300 -0.249 0.000 0.871 155 V CB 1.510 33.262 31.823 -0.119 0.000 0.988 155 V HN 0.838 nan 8.190 nan 0.000 0.432 156 H N 5.130 124.198 119.070 -0.003 0.000 2.505 156 H HA 0.508 5.073 4.556 0.015 0.000 0.338 156 H C -0.836 174.492 175.328 -0.001 0.000 1.057 156 H CA -0.820 55.236 56.048 0.012 0.000 1.202 156 H CB 1.876 31.642 29.762 0.007 0.000 1.466 156 H HN 0.390 nan 8.280 nan 0.000 0.499 157 M N 2.511 122.171 119.600 0.100 0.000 2.129 157 M HA 0.461 4.951 4.480 0.015 0.000 0.348 157 M C 0.774 177.111 176.300 0.061 0.000 1.116 157 M CA -0.297 55.033 55.300 0.051 0.000 1.022 157 M CB 1.026 33.638 32.600 0.021 0.000 1.599 157 M HN 0.910 nan 8.290 nan 0.000 0.449 158 G N 1.870 110.691 108.800 0.036 0.000 2.341 158 G HA2 0.437 4.406 3.960 0.015 0.000 0.299 158 G HA3 0.437 4.406 3.960 0.015 0.000 0.299 158 G C -1.790 173.104 174.900 -0.009 0.000 1.274 158 G CA -0.758 44.356 45.100 0.023 0.000 0.853 158 G HN 0.435 nan 8.290 nan 0.000 0.493 159 V N 1.158 121.056 119.914 -0.026 0.000 2.583 159 V HA 0.589 4.718 4.120 0.015 0.000 0.287 159 V C 0.837 176.866 176.094 -0.109 0.000 1.051 159 V CA 0.447 62.709 62.300 -0.064 0.000 1.010 159 V CB 1.058 32.841 31.823 -0.067 0.000 0.988 159 V HN 1.153 nan 8.190 nan 0.000 0.478 160 T N 1.950 116.427 114.554 -0.129 0.000 2.856 160 T HA 0.783 5.142 4.350 0.015 0.000 0.283 160 T C -0.375 174.181 174.700 -0.239 0.000 1.008 160 T CA -0.547 61.452 62.100 -0.167 0.000 0.997 160 T CB 1.765 70.572 68.868 -0.101 0.000 0.992 160 T HN 0.965 nan 8.240 nan 0.000 0.454 161 A N 2.294 124.905 122.820 -0.348 0.000 2.269 161 A HA 0.633 4.962 4.320 0.015 0.000 0.302 161 A C 0.391 177.915 177.584 -0.101 0.000 1.266 161 A CA -0.682 51.107 52.037 -0.413 0.000 0.894 161 A CB 0.371 18.877 19.000 -0.823 0.000 1.147 161 A HN 0.860 nan 8.150 nan 0.000 0.537 162 S N 2.093 117.749 115.700 -0.073 0.000 2.461 162 S HA 0.512 4.991 4.470 0.015 0.000 0.322 162 S C -0.107 174.512 174.600 0.031 0.000 1.063 162 S CA -0.323 57.878 58.200 0.002 0.000 1.120 162 S CB 0.322 63.511 63.200 -0.018 0.000 0.968 162 S HN 0.929 nan 8.310 nan 0.000 0.467 163 S N 3.287 119.010 115.700 0.038 0.000 2.472 163 S HA 0.350 4.829 4.470 0.015 0.000 0.303 163 S C 0.440 175.022 174.600 -0.030 0.000 1.099 163 S CA -0.635 57.556 58.200 -0.014 0.000 1.077 163 S CB 1.159 64.281 63.200 -0.131 0.000 1.031 163 S HN 0.701 nan 8.310 nan 0.000 0.487 164 D N 2.124 122.513 120.400 -0.018 0.000 2.371 164 D HA 0.084 4.733 4.640 0.015 0.000 0.221 164 D C 0.802 177.086 176.300 -0.027 0.000 0.986 164 D CA 0.872 54.867 54.000 -0.008 0.000 0.899 164 D CB 0.153 40.966 40.800 0.022 0.000 0.902 164 D HN 0.716 nan 8.370 nan 0.000 0.530 165 T N -4.071 110.431 114.554 -0.087 0.000 2.916 165 T HA 0.299 4.658 4.350 0.015 0.000 0.292 165 T C 0.476 175.111 174.700 -0.109 0.000 1.055 165 T CA -0.900 61.161 62.100 -0.065 0.000 1.009 165 T CB 1.232 70.053 68.868 -0.078 0.000 1.118 165 T HN -0.104 nan 8.240 nan 0.000 0.497 166 F N 0.031 119.851 119.950 -0.216 0.000 2.473 166 F HA 0.222 4.759 4.527 0.016 0.000 0.294 166 F C 0.905 176.371 175.800 -0.557 0.000 1.103 166 F CA 0.609 58.365 58.000 -0.407 0.000 1.442 166 F CB 0.023 38.733 39.000 -0.484 0.000 1.097 166 F HN 0.682 nan 8.300 nan 0.000 0.547 167 Y N 0.607 120.833 120.300 -0.123 0.000 2.435 167 Y HA 0.165 4.724 4.550 0.015 0.000 0.251 167 Y C -0.552 175.152 175.900 -0.327 0.000 1.077 167 Y CA 0.335 58.320 58.100 -0.192 0.000 1.243 167 Y CB -1.755 36.690 38.460 -0.024 0.000 1.107 167 Y HN -0.241 nan 8.280 nan 0.000 0.496 168 P HA -0.069 nan 4.420 nan 0.000 0.219 168 P C 1.385 178.392 177.300 -0.487 0.000 1.150 168 P CA 2.070 65.025 63.100 -0.242 0.000 0.814 168 P CB -0.145 31.485 31.700 -0.115 0.000 0.787 169 G N -0.040 108.347 108.800 -0.689 0.000 2.598 169 G HA2 -0.169 3.800 3.960 0.015 0.000 0.215 169 G HA3 -0.169 3.800 3.960 0.015 0.000 0.215 169 G C 1.325 175.703 174.900 -0.870 0.000 1.131 169 G CA 0.201 44.585 45.100 -1.194 0.000 0.785 169 G HN 0.360 nan 8.290 nan 0.000 0.539 170 Q N -0.483 118.799 119.800 -0.865 0.000 2.188 170 Q HA 0.197 4.547 4.340 0.015 0.000 0.212 170 Q C 0.009 175.599 176.000 -0.684 0.000 0.846 170 Q CA -0.278 54.736 55.803 -1.316 0.000 0.989 170 Q CB 0.475 28.380 28.738 -1.389 0.000 1.114 170 Q HN 0.582 nan 8.270 nan 0.000 0.488 171 E N 1.639 121.584 120.200 -0.424 0.000 2.269 171 E HA -0.233 4.126 4.350 0.015 0.000 0.223 171 E C -0.878 175.514 176.600 -0.346 0.000 1.244 171 E CA 0.156 56.378 56.400 -0.296 0.000 0.713 171 E CB -0.331 29.353 29.700 -0.027 0.000 1.178 171 E HN 0.334 nan 8.360 nan 0.000 0.370 172 R N 0.040 120.321 120.500 -0.365 0.000 2.308 172 R HA 0.193 4.542 4.340 0.015 0.000 0.305 172 R C 0.279 176.427 176.300 -0.254 0.000 1.053 172 R CA -0.120 55.860 56.100 -0.199 0.000 0.957 172 R CB 0.482 30.727 30.300 -0.092 0.000 1.022 172 R HN 0.214 nan 8.270 nan 0.000 0.461 173 Y N 0.075 120.398 120.300 0.040 0.000 2.442 173 Y HA -0.004 4.555 4.550 0.015 0.000 0.250 173 Y C 0.642 176.564 175.900 0.037 0.000 1.113 173 Y CA -0.288 57.832 58.100 0.033 0.000 1.273 173 Y CB 0.539 39.010 38.460 0.018 0.000 1.138 173 Y HN 0.538 nan 8.280 nan 0.000 0.522 174 D N 1.355 121.864 120.400 0.181 0.000 2.688 174 D HA 0.056 4.705 4.640 0.015 0.000 0.228 174 D C 0.167 176.529 176.300 0.102 0.000 1.116 174 D CA 0.232 54.315 54.000 0.137 0.000 1.023 174 D CB -0.448 40.435 40.800 0.139 0.000 1.100 174 D HN 0.223 nan 8.370 nan 0.000 0.487 175 T N -3.927 110.660 114.554 0.054 0.000 2.838 175 T HA 0.315 4.674 4.350 0.015 0.000 0.292 175 T C 0.704 175.418 174.700 0.024 0.000 1.113 175 T CA -1.039 61.048 62.100 -0.021 0.000 1.008 175 T CB 0.887 69.717 68.868 -0.063 0.000 1.259 175 T HN 0.025 nan 8.240 nan 0.000 0.520 176 F N 1.530 121.413 119.950 -0.113 0.000 2.091 176 F HA -0.140 4.396 4.527 0.015 0.000 0.299 176 F C 2.508 178.287 175.800 -0.034 0.000 1.103 176 F CA 2.462 60.420 58.000 -0.070 0.000 1.228 176 F CB -0.315 38.634 39.000 -0.085 0.000 0.984 176 F HN 0.813 nan 8.300 nan 0.000 0.477 177 T N -3.081 111.311 114.554 -0.271 0.000 3.044 177 T HA 0.259 4.618 4.350 0.015 0.000 0.255 177 T C 1.762 176.368 174.700 -0.156 0.000 1.073 177 T CA 0.647 62.542 62.100 -0.341 0.000 1.125 177 T CB -0.226 68.550 68.868 -0.153 0.000 0.908 177 T HN 0.724 nan 8.240 nan 0.000 0.480 178 G N 1.775 110.544 108.800 -0.051 0.000 2.155 178 G HA2 -0.265 3.704 3.960 0.015 0.000 0.257 178 G HA3 -0.265 3.704 3.960 0.015 0.000 0.257 178 G C 0.106 175.096 174.900 0.149 0.000 0.983 178 G CA 0.196 45.330 45.100 0.058 0.000 0.676 178 G HN 0.715 nan 8.290 nan 0.000 0.528 179 R N -0.960 119.584 120.500 0.074 0.000 2.664 179 R HA 0.689 5.038 4.340 0.015 0.000 0.286 179 R C -0.718 175.606 176.300 0.040 0.000 0.967 179 R CA -0.790 55.373 56.100 0.105 0.000 0.933 179 R CB 2.481 32.812 30.300 0.052 0.000 1.146 179 R HN 0.081 nan 8.270 nan 0.000 0.468 180 V N 2.461 122.417 119.914 0.070 0.000 2.588 180 V HA 0.190 4.320 4.120 0.015 0.000 0.304 180 V C 0.007 176.158 176.094 0.095 0.000 1.042 180 V CA -0.889 61.409 62.300 -0.003 0.000 0.877 180 V CB 2.119 33.829 31.823 -0.188 0.000 0.996 180 V HN 0.520 nan 8.190 nan 0.000 0.425 181 V N 5.739 125.725 119.914 0.120 0.000 2.872 181 V HA 0.079 4.208 4.120 0.015 0.000 0.307 181 V C 1.839 177.996 176.094 0.104 0.000 1.072 181 V CA 0.683 63.055 62.300 0.121 0.000 1.148 181 V CB 0.951 32.861 31.823 0.145 0.000 0.954 181 V HN 0.969 nan 8.190 nan 0.000 0.490 182 R N 3.899 124.431 120.500 0.053 0.000 2.134 182 R HA -0.247 4.102 4.340 0.015 0.000 0.248 182 R C 2.280 178.560 176.300 -0.034 0.000 1.143 182 R CA 2.635 58.746 56.100 0.019 0.000 0.957 182 R CB -0.402 29.898 30.300 0.001 0.000 0.867 182 R HN 0.847 nan 8.270 nan 0.000 0.441 183 R N -0.672 119.766 120.500 -0.103 0.000 2.153 183 R HA -0.193 4.156 4.340 0.015 0.000 0.252 183 R C 1.473 177.521 176.300 -0.420 0.000 1.158 183 R CA 2.247 58.162 56.100 -0.308 0.000 0.975 183 R CB -0.274 29.742 30.300 -0.473 0.000 0.871 183 R HN 0.351 nan 8.270 nan 0.000 0.450 184 F N 0.204 120.172 119.950 0.031 0.000 2.721 184 F HA 0.214 4.751 4.527 0.016 0.000 0.301 184 F C 0.435 176.239 175.800 0.008 0.000 1.096 184 F CA -0.499 57.518 58.000 0.028 0.000 1.308 184 F CB 0.422 39.437 39.000 0.025 0.000 1.086 184 F HN -0.064 nan 8.300 nan 0.000 0.587 185 Q N 0.584 120.469 119.800 0.140 0.000 2.274 185 Q HA 0.274 4.623 4.340 0.015 0.000 0.280 185 Q C 1.259 177.302 176.000 0.070 0.000 1.047 185 Q CA 0.868 56.756 55.803 0.142 0.000 0.907 185 Q CB 0.560 29.368 28.738 0.116 0.000 1.171 185 Q HN 0.516 nan 8.270 nan 0.000 0.381 186 G N 1.696 110.552 108.800 0.094 0.000 2.184 186 G HA2 -0.373 3.596 3.960 0.015 0.000 0.264 186 G HA3 -0.373 3.596 3.960 0.015 0.000 0.264 186 G C 0.972 175.828 174.900 -0.073 0.000 0.975 186 G CA 0.649 45.758 45.100 0.015 0.000 0.642 186 G HN 0.730 nan 8.290 nan 0.000 0.536 187 S N -0.529 115.138 115.700 -0.055 0.000 2.402 187 S HA -0.008 4.471 4.470 0.015 0.000 0.229 187 S C 2.298 176.706 174.600 -0.319 0.000 1.021 187 S CA 1.751 59.784 58.200 -0.277 0.000 0.974 187 S CB -0.296 62.934 63.200 0.050 0.000 0.800 187 S HN 0.944 nan 8.310 nan 0.000 0.484 188 M N 1.605 121.252 119.600 0.078 0.000 2.080 188 M HA -0.101 4.389 4.480 0.015 0.000 0.260 188 M C 2.154 178.494 176.300 0.067 0.000 1.068 188 M CA 2.157 57.594 55.300 0.228 0.000 1.109 188 M CB -0.256 32.511 32.600 0.278 0.000 1.342 188 M HN 0.268 nan 8.290 nan 0.000 0.405 189 K N 0.845 121.249 120.400 0.006 0.000 2.097 189 K HA -0.209 4.120 4.320 0.015 0.000 0.206 189 K C 1.737 178.295 176.600 -0.070 0.000 1.049 189 K CA 2.302 58.580 56.287 -0.014 0.000 0.933 189 K CB -0.549 31.942 32.500 -0.015 0.000 0.717 189 K HN 0.770 nan 8.250 nan 0.000 0.442 190 E N -1.125 118.951 120.200 -0.206 0.000 2.072 190 E HA -0.208 4.151 4.350 0.015 0.000 0.191 190 E C 2.017 178.522 176.600 -0.158 0.000 0.985 190 E CA 1.282 57.514 56.400 -0.280 0.000 0.801 190 E CB -0.804 28.595 29.700 -0.502 0.000 0.750 190 E HN 0.532 nan 8.360 nan 0.000 0.452 191 W N 1.748 123.055 121.300 0.011 0.000 2.388 191 W HA -0.051 4.618 4.660 0.016 0.000 0.294 191 W C 2.657 179.139 176.519 -0.062 0.000 1.212 191 W CA 0.444 57.760 57.345 -0.048 0.000 1.271 191 W CB -0.064 29.314 29.460 -0.138 0.000 1.126 191 W HN 0.093 nan 8.180 nan 0.000 0.535 192 Q N 0.441 120.330 119.800 0.148 0.000 2.084 192 Q HA -0.203 4.147 4.340 0.015 0.000 0.202 192 Q C 1.575 177.615 176.000 0.068 0.000 0.978 192 Q CA 1.583 57.434 55.803 0.080 0.000 0.844 192 Q CB -0.368 28.404 28.738 0.056 0.000 0.898 192 Q HN 0.201 nan 8.270 nan 0.000 0.426 193 D N 0.066 120.497 120.400 0.052 0.000 2.219 193 D HA -0.088 4.561 4.640 0.015 0.000 0.205 193 D C 1.326 177.658 176.300 0.053 0.000 0.970 193 D CA 1.092 55.114 54.000 0.037 0.000 0.851 193 D CB 0.052 40.858 40.800 0.010 0.000 0.943 193 D HN 0.279 nan 8.370 nan 0.000 0.488 194 M N -1.089 118.566 119.600 0.092 0.000 2.561 194 M HA 0.165 4.654 4.480 0.015 0.000 0.238 194 M C 1.098 177.449 176.300 0.085 0.000 1.131 194 M CA 0.366 55.730 55.300 0.107 0.000 1.046 194 M CB 0.761 33.474 32.600 0.188 0.000 1.532 194 M HN 0.084 nan 8.290 nan 0.000 0.497 195 G N 0.526 109.370 108.800 0.073 0.000 2.176 195 G HA2 -0.208 3.762 3.960 0.015 0.000 0.253 195 G HA3 -0.208 3.762 3.960 0.015 0.000 0.253 195 G C 0.112 175.034 174.900 0.037 0.000 0.979 195 G CA -0.191 44.943 45.100 0.056 0.000 0.641 195 G HN 0.304 nan 8.290 nan 0.000 0.530 196 V N 1.550 121.479 119.914 0.025 0.000 2.617 196 V HA 0.147 4.276 4.120 0.015 0.000 0.304 196 V C 2.023 178.062 176.094 -0.091 0.000 1.040 196 V CA 0.909 63.175 62.300 -0.058 0.000 1.149 196 V CB 1.188 32.948 31.823 -0.105 0.000 0.914 196 V HN 0.320 nan 8.190 nan 0.000 0.487 197 L N 3.764 124.915 121.223 -0.121 0.000 2.202 197 L HA 0.173 4.522 4.340 0.015 0.000 0.205 197 L C 0.852 177.617 176.870 -0.174 0.000 1.083 197 L CA 0.981 55.737 54.840 -0.140 0.000 0.790 197 L CB -0.153 41.835 42.059 -0.117 0.000 0.942 197 L HN 1.012 nan 8.230 nan 0.000 0.452 198 N N -2.813 115.762 118.700 -0.208 0.000 2.961 198 N HA 0.324 5.073 4.740 0.015 0.000 0.245 198 N C -1.342 174.009 175.510 -0.265 0.000 1.404 198 N CA -0.775 52.165 53.050 -0.184 0.000 0.880 198 N CB 0.882 39.315 38.487 -0.089 0.000 1.461 198 N HN -0.286 nan 8.380 nan 0.000 0.510 199 F N 0.144 120.044 119.950 -0.084 0.000 2.425 199 F HA 0.566 5.102 4.527 0.015 0.000 0.331 199 F C 0.410 176.156 175.800 -0.089 0.000 1.085 199 F CA 0.116 58.052 58.000 -0.106 0.000 1.028 199 F CB 1.590 40.510 39.000 -0.132 0.000 1.177 199 F HN 0.839 nan 8.300 nan 0.000 0.487 200 E N 0.534 120.819 120.200 0.141 0.000 2.368 200 E HA 0.503 4.862 4.350 0.015 0.000 0.257 200 E C -0.945 175.687 176.600 0.054 0.000 1.022 200 E CA -0.685 55.761 56.400 0.076 0.000 0.886 200 E CB 1.167 30.892 29.700 0.042 0.000 1.740 200 E HN 0.460 nan 8.360 nan 0.000 0.456 201 M N -0.562 119.059 119.600 0.036 0.000 2.340 201 M HA 0.346 4.835 4.480 0.015 0.000 0.345 201 M C -0.213 176.094 176.300 0.012 0.000 1.008 201 M CA 0.215 55.528 55.300 0.022 0.000 0.987 201 M CB 0.689 33.306 32.600 0.028 0.000 1.598 201 M HN 0.514 nan 8.290 nan 0.000 0.569 202 E N -0.739 119.466 120.200 0.009 0.000 2.568 202 E HA 0.068 4.427 4.350 0.015 0.000 0.220 202 E C 1.763 178.357 176.600 -0.009 0.000 0.869 202 E CA 0.511 56.910 56.400 -0.000 0.000 1.268 202 E CB 0.430 30.131 29.700 0.002 0.000 1.252 202 E HN 0.300 nan 8.360 nan 0.000 0.606 203 S N 0.728 116.423 115.700 -0.008 0.000 2.402 203 S HA -0.063 4.416 4.470 0.015 0.000 0.229 203 S C 2.178 176.769 174.600 -0.016 0.000 1.021 203 S CA 0.911 59.103 58.200 -0.015 0.000 0.974 203 S CB -0.177 63.013 63.200 -0.015 0.000 0.800 203 S HN 0.224 nan 8.310 nan 0.000 0.484 204 A N 1.767 124.581 122.820 -0.009 0.000 1.902 204 A HA -0.010 4.319 4.320 0.015 0.000 0.217 204 A C 2.437 180.026 177.584 0.009 0.000 1.181 204 A CA 2.043 54.083 52.037 0.005 0.000 0.623 204 A CB -1.637 17.371 19.000 0.014 0.000 0.818 204 A HN 0.558 nan 8.150 nan 0.000 0.443 205 T N 0.108 114.662 114.554 -0.001 0.000 2.708 205 T HA -0.127 4.232 4.350 0.015 0.000 0.266 205 T C 1.873 176.512 174.700 -0.102 0.000 1.037 205 T CA 1.531 63.623 62.100 -0.013 0.000 1.146 205 T CB -0.414 68.451 68.868 -0.005 0.000 0.865 205 T HN 0.337 nan 8.240 nan 0.000 0.435 206 L N 1.073 122.236 121.223 -0.100 0.000 1.989 206 L HA -0.006 4.343 4.340 0.015 0.000 0.211 206 L C 2.160 178.942 176.870 -0.146 0.000 1.071 206 L CA 1.736 56.484 54.840 -0.153 0.000 0.749 206 L CB -0.739 41.262 42.059 -0.097 0.000 0.890 206 L HN 0.251 nan 8.230 nan 0.000 0.431 207 L N -1.406 119.777 121.223 -0.067 0.000 2.109 207 L HA -0.146 4.203 4.340 0.015 0.000 0.207 207 L C 2.329 179.199 176.870 0.000 0.000 1.086 207 L CA 1.516 56.343 54.840 -0.023 0.000 0.760 207 L CB -1.127 40.939 42.059 0.012 0.000 0.910 207 L HN 0.286 nan 8.230 nan 0.000 0.437 208 T N -0.019 114.538 114.554 0.005 0.000 2.737 208 T HA -0.241 4.118 4.350 0.015 0.000 0.265 208 T C 1.852 176.475 174.700 -0.129 0.000 1.038 208 T CA 1.682 63.809 62.100 0.046 0.000 1.144 208 T CB -0.200 68.722 68.868 0.090 0.000 0.866 208 T HN 0.313 nan 8.240 nan 0.000 0.434 209 M N 0.612 120.015 119.600 -0.329 0.000 2.117 209 M HA -0.132 4.357 4.480 0.015 0.000 0.262 209 M C 2.175 178.199 176.300 -0.460 0.000 1.065 209 M CA 1.733 56.579 55.300 -0.758 0.000 1.114 209 M CB -0.554 31.239 32.600 -1.345 0.000 1.361 209 M HN 0.287 nan 8.290 nan 0.000 0.408 210 C N 0.784 119.899 119.300 -0.308 0.000 2.453 210 C HA 0.039 4.508 4.460 0.015 0.000 0.277 210 C C 3.062 178.020 174.990 -0.054 0.000 1.262 210 C CA 0.981 59.892 59.018 -0.178 0.000 1.718 210 C CB -1.479 26.182 27.740 -0.131 0.000 2.031 210 C HN 0.760 nan 8.230 nan 0.000 0.480 211 A N 0.959 123.789 122.820 0.016 0.000 2.019 211 A HA -0.120 4.209 4.320 0.015 0.000 0.219 211 A C 2.155 179.824 177.584 0.142 0.000 1.164 211 A CA 2.079 54.204 52.037 0.147 0.000 0.644 211 A CB -0.558 18.621 19.000 0.298 0.000 0.805 211 A HN 0.718 nan 8.150 nan 0.000 0.449 212 S N -2.216 113.444 115.700 -0.067 0.000 2.556 212 S HA 0.212 4.691 4.470 0.015 0.000 0.216 212 S C 0.918 175.463 174.600 -0.092 0.000 0.970 212 S CA 0.632 58.701 58.200 -0.219 0.000 0.912 212 S CB 0.184 63.055 63.200 -0.548 0.000 0.790 212 S HN 0.243 nan 8.310 nan 0.000 0.504 213 S N 0.306 115.971 115.700 -0.057 0.000 2.780 213 S HA 0.532 5.011 4.470 0.015 0.000 0.248 213 S C 1.049 175.653 174.600 0.007 0.000 1.036 213 S CA -0.040 58.143 58.200 -0.029 0.000 1.061 213 S CB 0.707 63.861 63.200 -0.077 0.000 1.037 213 S HN 0.989 nan 8.310 nan 0.000 0.584 214 G N 1.935 110.750 108.800 0.026 0.000 2.147 214 G HA2 -0.230 3.739 3.960 0.015 0.000 0.244 214 G HA3 -0.230 3.739 3.960 0.015 0.000 0.244 214 G C -0.184 174.753 174.900 0.062 0.000 1.005 214 G CA 0.143 45.271 45.100 0.047 0.000 0.713 214 G HN 0.460 nan 8.290 nan 0.000 0.515 215 L N -0.791 120.470 121.223 0.063 0.000 2.334 215 L HA 0.619 4.968 4.340 0.015 0.000 0.273 215 L C 0.389 177.334 176.870 0.125 0.000 1.013 215 L CA -1.097 53.818 54.840 0.125 0.000 0.816 215 L CB 1.754 43.898 42.059 0.141 0.000 1.278 215 L HN -0.018 nan 8.230 nan 0.000 0.431 216 K N 1.917 122.416 120.400 0.165 0.000 2.213 216 K HA 0.778 5.107 4.320 0.015 0.000 0.270 216 K C -0.771 175.933 176.600 0.173 0.000 1.002 216 K CA -0.339 56.025 56.287 0.130 0.000 0.868 216 K CB 1.901 34.454 32.500 0.089 0.000 1.093 216 K HN 0.671 nan 8.250 nan 0.000 0.454 217 A N 1.829 124.721 122.820 0.121 0.000 2.556 217 A HA 0.908 5.237 4.320 0.015 0.000 0.294 217 A C -0.781 176.841 177.584 0.065 0.000 1.091 217 A CA -0.625 51.483 52.037 0.118 0.000 0.704 217 A CB 2.096 21.137 19.000 0.069 0.000 1.300 217 A HN 0.744 nan 8.150 nan 0.000 0.406 218 G N -1.221 107.611 108.800 0.054 0.000 2.608 218 G HA2 0.560 4.529 3.960 0.015 0.000 0.291 218 G HA3 0.560 4.529 3.960 0.015 0.000 0.291 218 G C -1.494 173.418 174.900 0.020 0.000 1.425 218 G CA -0.276 44.837 45.100 0.022 0.000 0.787 218 G HN 1.259 nan 8.290 nan 0.000 0.484 219 C N -0.190 119.113 119.300 0.004 0.000 2.535 219 C HA 0.820 5.289 4.460 0.015 0.000 0.319 219 C C -0.191 174.797 174.990 -0.004 0.000 1.171 219 C CA -0.667 58.353 59.018 0.004 0.000 1.394 219 C CB 0.678 28.418 27.740 0.000 0.000 1.990 219 C HN 0.747 nan 8.230 nan 0.000 0.466 220 V N 2.595 122.508 119.914 -0.001 0.000 2.876 220 V HA 0.983 5.112 4.120 0.015 0.000 0.312 220 V C -0.639 175.454 176.094 -0.001 0.000 1.085 220 V CA 0.065 62.362 62.300 -0.004 0.000 0.945 220 V CB 1.992 33.809 31.823 -0.010 0.000 1.017 220 V HN 1.304 nan 8.190 nan 0.000 0.428 221 A N 3.701 126.521 122.820 0.001 0.000 2.547 221 A HA 0.867 5.196 4.320 0.015 0.000 0.297 221 A C -0.247 177.340 177.584 0.005 0.000 1.056 221 A CA -0.116 51.922 52.037 0.002 0.000 0.688 221 A CB 1.703 20.704 19.000 0.003 0.000 1.282 221 A HN 1.616 nan 8.150 nan 0.000 0.400 222 G N 0.148 108.949 108.800 0.001 0.000 2.372 222 G HA2 0.521 4.490 3.960 0.015 0.000 0.283 222 G HA3 0.521 4.490 3.960 0.015 0.000 0.283 222 G C -0.425 174.476 174.900 0.002 0.000 1.177 222 G CA -0.312 44.789 45.100 0.002 0.000 0.842 222 G HN 0.950 nan 8.290 nan 0.000 0.503 223 V N 3.407 123.324 119.914 0.005 0.000 2.455 223 V HA 0.149 4.278 4.120 0.015 0.000 0.273 223 V C 1.215 177.307 176.094 -0.004 0.000 1.045 223 V CA -0.066 62.233 62.300 -0.002 0.000 0.976 223 V CB 0.889 32.706 31.823 -0.009 0.000 0.993 223 V HN 0.761 nan 8.190 nan 0.000 0.475 224 I N 2.810 123.379 120.570 -0.001 0.000 4.082 224 I HA 0.588 4.768 4.170 0.015 0.000 0.337 224 I C 0.288 176.408 176.117 0.005 0.000 1.352 224 I CA 0.478 61.777 61.300 -0.001 0.000 1.097 224 I CB 0.517 38.516 38.000 -0.002 0.000 1.048 224 I HN 0.484 nan 8.210 nan 0.000 0.393 225 I N 0.752 121.325 120.570 0.005 0.000 2.842 225 I HA 0.365 4.544 4.170 0.015 0.000 0.296 225 I C -2.078 174.038 176.117 -0.002 0.000 1.538 225 I CA -0.553 60.752 61.300 0.008 0.000 0.994 225 I CB 2.251 40.264 38.000 0.022 0.000 1.372 225 I HN 0.009 nan 8.210 nan 0.000 0.478 226 N N 5.675 124.374 118.700 -0.003 0.000 2.442 226 N HA 0.379 5.128 4.740 0.015 0.000 0.274 226 N C 0.389 175.902 175.510 0.004 0.000 1.002 226 N CA -0.514 52.528 53.050 -0.012 0.000 0.910 226 N CB 1.878 40.350 38.487 -0.026 0.000 1.244 226 N HN 0.591 nan 8.380 nan 0.000 0.492 227 R N 0.800 121.308 120.500 0.013 0.000 2.200 227 R HA -0.081 4.268 4.340 0.015 0.000 0.234 227 R C 1.299 177.617 176.300 0.030 0.000 1.127 227 R CA 1.570 57.687 56.100 0.030 0.000 0.989 227 R CB -0.477 29.855 30.300 0.055 0.000 0.869 227 R HN 0.701 nan 8.270 nan 0.000 0.459 228 T N -2.909 111.657 114.554 0.020 0.000 3.060 228 T HA 0.075 4.434 4.350 0.015 0.000 0.249 228 T C 0.648 175.359 174.700 0.018 0.000 1.079 228 T CA -0.020 62.093 62.100 0.022 0.000 1.013 228 T CB 0.323 69.202 68.868 0.018 0.000 0.975 228 T HN 0.122 nan 8.240 nan 0.000 0.518 229 Q N 0.789 120.597 119.800 0.014 0.000 2.401 229 Q HA 0.403 4.752 4.340 0.015 0.000 0.260 229 Q C 0.360 176.370 176.000 0.017 0.000 1.034 229 Q CA -0.855 54.956 55.803 0.013 0.000 0.737 229 Q CB 1.790 30.532 28.738 0.008 0.000 1.227 229 Q HN -0.078 nan 8.270 nan 0.000 0.488 230 K N 1.014 121.425 120.400 0.020 0.000 2.147 230 K HA -0.077 4.252 4.320 0.015 0.000 0.205 230 K C 0.196 176.809 176.600 0.021 0.000 1.049 230 K CA 0.712 57.013 56.287 0.022 0.000 0.936 230 K CB 0.214 32.727 32.500 0.023 0.000 0.722 230 K HN 0.622 nan 8.250 nan 0.000 0.446 231 E N 1.627 121.839 120.200 0.019 0.000 3.025 231 E HA -0.155 4.204 4.350 0.015 0.000 0.248 231 E C -0.267 176.346 176.600 0.021 0.000 0.938 231 E CA 0.210 56.621 56.400 0.019 0.000 0.958 231 E CB 0.247 29.957 29.700 0.017 0.000 0.898 231 E HN 0.010 nan 8.360 nan 0.000 0.537 232 I N 7.557 128.141 120.570 0.023 0.000 2.494 232 I HA 0.057 4.236 4.170 0.015 0.000 0.289 232 I C -1.476 174.657 176.117 0.027 0.000 1.106 232 I CA -1.952 59.364 61.300 0.027 0.000 1.369 232 I CB -0.530 37.488 38.000 0.030 0.000 1.410 232 I HN 0.286 nan 8.210 nan 0.000 0.523 233 P HA 0.036 nan 4.420 nan 0.000 0.267 233 P C -0.587 176.733 177.300 0.033 0.000 1.201 233 P CA -0.147 62.966 63.100 0.023 0.000 0.775 233 P CB 0.562 32.271 31.700 0.015 0.000 0.854 234 D N -0.101 120.319 120.400 0.033 0.000 2.255 234 D HA -0.006 4.643 4.640 0.015 0.000 0.249 234 D C 1.183 177.523 176.300 0.067 0.000 1.078 234 D CA -0.418 53.615 54.000 0.054 0.000 0.896 234 D CB 0.590 41.417 40.800 0.044 0.000 1.194 234 D HN 0.484 nan 8.370 nan 0.000 0.429 235 H N 1.540 120.613 119.070 0.005 0.000 2.426 235 H HA -0.189 4.375 4.556 0.013 0.000 0.298 235 H C 1.599 176.929 175.328 0.002 0.000 1.107 235 H CA 1.914 57.964 56.048 0.003 0.000 1.298 235 H CB 0.290 30.053 29.762 0.002 0.000 1.377 235 H HN 0.597 nan 8.280 nan 0.000 0.519 236 A N -0.065 122.789 122.820 0.057 0.000 1.873 236 A HA -0.132 4.197 4.320 0.015 0.000 0.215 236 A C 2.662 180.221 177.584 -0.041 0.000 1.186 236 A CA 1.952 53.993 52.037 0.008 0.000 0.616 236 A CB -1.007 18.018 19.000 0.041 0.000 0.823 236 A HN 0.480 nan 8.150 nan 0.000 0.442 237 T N 0.613 115.154 114.554 -0.023 0.000 2.788 237 T HA -0.069 4.290 4.350 0.015 0.000 0.268 237 T C 1.790 176.459 174.700 -0.052 0.000 1.044 237 T CA 1.417 63.501 62.100 -0.027 0.000 1.139 237 T CB -0.380 68.483 68.868 -0.009 0.000 0.867 237 T HN 0.356 nan 8.240 nan 0.000 0.454 238 L N 0.596 121.770 121.223 -0.081 0.000 2.056 238 L HA -0.072 4.277 4.340 0.015 0.000 0.207 238 L C 2.694 179.480 176.870 -0.140 0.000 1.078 238 L CA 1.371 56.148 54.840 -0.104 0.000 0.749 238 L CB -0.493 41.495 42.059 -0.118 0.000 0.901 238 L HN 0.204 nan 8.230 nan 0.000 0.433 239 K N 0.618 120.888 120.400 -0.217 0.000 2.026 239 K HA -0.217 4.112 4.320 0.015 0.000 0.208 239 K C 1.936 178.478 176.600 -0.097 0.000 1.048 239 K CA 1.597 57.771 56.287 -0.189 0.000 0.929 239 K CB 0.015 32.381 32.500 -0.224 0.000 0.713 239 K HN 0.295 nan 8.250 nan 0.000 0.439 240 E N -0.445 119.710 120.200 -0.074 0.000 2.085 240 E HA -0.170 4.189 4.350 0.015 0.000 0.194 240 E C 1.926 178.502 176.600 -0.040 0.000 0.994 240 E CA 1.896 58.269 56.400 -0.045 0.000 0.801 240 E CB -0.041 29.640 29.700 -0.032 0.000 0.743 240 E HN 0.370 nan 8.360 nan 0.000 0.453 241 T N 1.088 115.616 114.554 -0.043 0.000 2.777 241 T HA -0.116 4.243 4.350 0.015 0.000 0.266 241 T C 1.586 176.267 174.700 -0.033 0.000 1.040 241 T CA 0.883 62.964 62.100 -0.032 0.000 1.141 241 T CB -0.103 68.748 68.868 -0.028 0.000 0.868 241 T HN 0.118 nan 8.240 nan 0.000 0.444 242 E N 1.502 121.676 120.200 -0.044 0.000 2.058 242 E HA -0.114 4.245 4.350 0.015 0.000 0.194 242 E C 2.592 179.171 176.600 -0.035 0.000 0.997 242 E CA 1.342 57.718 56.400 -0.040 0.000 0.801 242 E CB -0.510 29.158 29.700 -0.052 0.000 0.746 242 E HN 0.511 nan 8.360 nan 0.000 0.450 243 A N 1.528 124.326 122.820 -0.038 0.000 1.898 243 A HA -0.190 4.139 4.320 0.015 0.000 0.216 243 A C 2.219 179.788 177.584 -0.026 0.000 1.181 243 A CA 1.677 53.696 52.037 -0.031 0.000 0.620 243 A CB -0.507 18.475 19.000 -0.031 0.000 0.819 243 A HN 0.150 nan 8.150 nan 0.000 0.442 244 R N -0.093 120.392 120.500 -0.024 0.000 2.092 244 R HA -0.094 4.255 4.340 0.015 0.000 0.231 244 R C 2.152 178.441 176.300 -0.019 0.000 1.119 244 R CA 1.738 57.826 56.100 -0.020 0.000 0.970 244 R CB -0.295 29.994 30.300 -0.019 0.000 0.864 244 R HN 0.469 nan 8.270 nan 0.000 0.440 245 S N 1.339 117.028 115.700 -0.018 0.000 2.368 245 S HA -0.157 4.322 4.470 0.015 0.000 0.225 245 S C 1.931 176.522 174.600 -0.015 0.000 1.030 245 S CA 1.644 59.835 58.200 -0.015 0.000 0.999 245 S CB -0.337 62.855 63.200 -0.013 0.000 0.844 245 S HN 0.583 nan 8.310 nan 0.000 0.459 246 I N -1.051 119.508 120.570 -0.018 0.000 2.500 246 I HA 0.026 4.205 4.170 0.015 0.000 0.252 246 I C 1.940 178.046 176.117 -0.019 0.000 1.142 246 I CA 0.932 62.221 61.300 -0.019 0.000 1.451 246 I CB -0.285 37.700 38.000 -0.024 0.000 1.093 246 I HN -0.035 nan 8.210 nan 0.000 0.430 247 K N 1.689 122.078 120.400 -0.019 0.000 2.057 247 K HA -0.044 4.285 4.320 0.015 0.000 0.207 247 K C 2.302 178.892 176.600 -0.017 0.000 1.049 247 K CA 1.220 57.497 56.287 -0.018 0.000 0.931 247 K CB -0.693 31.797 32.500 -0.017 0.000 0.714 247 K HN 0.322 nan 8.250 nan 0.000 0.440 248 V N 0.889 120.793 119.914 -0.017 0.000 2.358 248 V HA -0.159 3.970 4.120 0.015 0.000 0.246 248 V C 2.391 178.474 176.094 -0.017 0.000 1.047 248 V CA 1.269 63.558 62.300 -0.018 0.000 1.035 248 V CB -0.295 31.517 31.823 -0.019 0.000 0.658 248 V HN 0.051 nan 8.190 nan 0.000 0.452 249 V N -0.413 119.492 119.914 -0.015 0.000 2.490 249 V HA -0.185 3.944 4.120 0.015 0.000 0.250 249 V C 2.345 178.431 176.094 -0.014 0.000 1.061 249 V CA 2.036 64.328 62.300 -0.012 0.000 1.064 249 V CB 0.243 32.062 31.823 -0.007 0.000 0.670 249 V HN 0.395 nan 8.190 nan 0.000 0.461 250 V N 0.034 119.939 119.914 -0.014 0.000 2.343 250 V HA -0.162 3.968 4.120 0.015 0.000 0.247 250 V C 2.611 178.696 176.094 -0.016 0.000 1.051 250 V CA 2.060 64.352 62.300 -0.015 0.000 1.036 250 V CB -0.665 31.150 31.823 -0.014 0.000 0.654 250 V HN 0.562 nan 8.190 nan 0.000 0.451 251 E N 0.367 120.557 120.200 -0.016 0.000 2.150 251 E HA -0.122 4.237 4.350 0.015 0.000 0.193 251 E C 2.317 178.905 176.600 -0.019 0.000 0.985 251 E CA 1.363 57.753 56.400 -0.017 0.000 0.814 251 E CB -0.509 29.180 29.700 -0.017 0.000 0.752 251 E HN 0.580 nan 8.360 nan 0.000 0.466 252 A N 1.468 124.275 122.820 -0.021 0.000 1.930 252 A HA -0.033 4.296 4.320 0.015 0.000 0.217 252 A C 2.421 179.991 177.584 -0.023 0.000 1.175 252 A CA 1.810 53.833 52.037 -0.024 0.000 0.627 252 A CB -0.500 18.485 19.000 -0.025 0.000 0.815 252 A HN 0.259 nan 8.150 nan 0.000 0.443 253 A N 0.069 122.877 122.820 -0.021 0.000 1.902 253 A HA -0.186 4.143 4.320 0.015 0.000 0.217 253 A C 2.219 179.790 177.584 -0.022 0.000 1.181 253 A CA 1.875 53.898 52.037 -0.024 0.000 0.623 253 A CB -0.529 18.456 19.000 -0.024 0.000 0.818 253 A HN 0.588 nan 8.150 nan 0.000 0.443 254 R N 0.097 120.586 120.500 -0.019 0.000 2.091 254 R HA -0.175 4.174 4.340 0.015 0.000 0.238 254 R C 1.934 178.225 176.300 -0.016 0.000 1.136 254 R CA 2.052 58.142 56.100 -0.016 0.000 0.959 254 R CB -0.278 30.014 30.300 -0.014 0.000 0.856 254 R HN 0.512 nan 8.270 nan 0.000 0.437 255 K N -0.525 119.865 120.400 -0.017 0.000 2.211 255 K HA -0.050 4.279 4.320 0.015 0.000 0.203 255 K C 1.893 178.484 176.600 -0.015 0.000 1.050 255 K CA 1.073 57.350 56.287 -0.017 0.000 0.945 255 K CB 0.073 32.561 32.500 -0.021 0.000 0.732 255 K HN 0.233 nan 8.250 nan 0.000 0.451 256 M N 0.687 120.276 119.600 -0.018 0.000 2.447 256 M HA 0.072 4.561 4.480 0.015 0.000 0.264 256 M C 0.670 176.960 176.300 -0.016 0.000 1.095 256 M CA 0.606 55.896 55.300 -0.016 0.000 1.125 256 M CB -0.412 32.175 32.600 -0.021 0.000 1.389 256 M HN 0.046 nan 8.290 nan 0.000 0.459 257 L N 1.134 122.346 121.223 -0.018 0.000 2.485 257 L HA 0.036 4.385 4.340 0.015 0.000 0.275 257 L C 0.808 177.671 176.870 -0.012 0.000 1.207 257 L CA 0.425 55.254 54.840 -0.018 0.000 0.855 257 L CB 0.069 42.117 42.059 -0.017 0.000 1.114 257 L HN 0.027 nan 8.230 nan 0.000 0.485 258 K N 0.000 120.393 120.400 -0.011 0.000 2.780 258 K HA 0.000 4.329 4.320 0.015 0.000 0.191 258 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 258 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543