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 1oyp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLXXXX XXXXXXXXXX XXXSGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 0.220 120.778 120.500 0.097 0.000 2.457 2 R HA 0.348 4.684 4.340 -0.007 0.000 0.284 2 R C 0.275 176.649 176.300 0.123 0.000 1.024 2 R CA -0.359 55.830 56.100 0.149 0.000 1.025 2 R CB 0.694 31.070 30.300 0.126 0.000 1.063 2 R HN 0.747 nan 8.270 nan 0.000 0.493 3 H N 0.786 119.863 119.070 0.011 0.000 2.352 3 H HA -0.159 4.393 4.556 -0.007 0.000 0.299 3 H C 1.209 176.542 175.328 0.009 0.000 1.097 3 H CA 1.919 57.972 56.048 0.009 0.000 1.311 3 H CB -0.034 29.732 29.762 0.006 0.000 1.377 3 H HN 0.706 nan 8.280 nan 0.000 0.504 4 D N -1.104 119.386 120.400 0.150 0.000 2.265 4 D HA -0.063 4.572 4.640 -0.007 0.000 0.208 4 D C 1.579 177.911 176.300 0.053 0.000 0.977 4 D CA 1.636 55.682 54.000 0.077 0.000 0.871 4 D CB -0.089 40.742 40.800 0.051 0.000 0.925 4 D HN 0.600 nan 8.370 nan 0.000 0.485 5 G N -0.418 108.415 108.800 0.055 0.000 2.179 5 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.220 5 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.220 5 G C 0.364 175.283 174.900 0.031 0.000 0.990 5 G CA 0.196 45.315 45.100 0.031 0.000 0.646 5 G HN 0.522 nan 8.290 nan 0.000 0.517 6 R N -0.086 120.439 120.500 0.042 0.000 2.719 6 R HA 0.775 5.111 4.340 -0.007 0.000 0.233 6 R C 0.222 176.561 176.300 0.065 0.000 1.257 6 R CA -0.898 55.226 56.100 0.040 0.000 1.109 6 R CB 0.655 30.973 30.300 0.029 0.000 1.447 6 R HN 0.300 nan 8.270 nan 0.000 0.537 7 Q N -0.367 119.471 119.800 0.063 0.000 2.316 7 Q HA 0.099 4.435 4.340 -0.007 0.000 0.215 7 Q C 0.751 176.851 176.000 0.167 0.000 1.020 7 Q CA -0.545 55.318 55.803 0.101 0.000 0.970 7 Q CB 0.496 29.267 28.738 0.055 0.000 1.187 7 Q HN 0.538 nan 8.270 nan 0.000 0.546 8 H N 0.855 119.927 119.070 0.002 0.000 2.321 8 H HA -0.121 4.431 4.556 -0.007 0.000 0.300 8 H C 0.566 175.891 175.328 -0.005 0.000 1.087 8 H CA 1.756 57.804 56.048 0.000 0.000 1.319 8 H CB 0.020 29.781 29.762 -0.001 0.000 1.379 8 H HN 0.620 nan 8.280 nan 0.000 0.501 9 D N 0.147 120.625 120.400 0.131 0.000 2.706 9 D HA 0.033 4.669 4.640 -0.007 0.000 0.236 9 D C -0.209 176.111 176.300 0.033 0.000 1.231 9 D CA -0.113 53.922 54.000 0.059 0.000 0.828 9 D CB -0.344 40.484 40.800 0.047 0.000 1.015 9 D HN 0.369 nan 8.370 nan 0.000 0.484 10 E N 0.431 120.651 120.200 0.033 0.000 2.199 10 E HA 0.401 4.746 4.350 -0.007 0.000 0.269 10 E C -0.473 176.129 176.600 0.004 0.000 0.899 10 E CA -0.773 55.637 56.400 0.017 0.000 0.772 10 E CB 1.729 31.443 29.700 0.022 0.000 1.155 10 E HN 0.157 nan 8.360 nan 0.000 0.408 11 L N 3.228 124.448 121.223 -0.005 0.000 2.421 11 L HA 0.438 4.774 4.340 -0.007 0.000 0.263 11 L C 0.749 177.608 176.870 -0.018 0.000 1.122 11 L CA -0.602 54.230 54.840 -0.013 0.000 0.804 11 L CB 0.810 42.858 42.059 -0.019 0.000 1.150 11 L HN 0.469 nan 8.230 nan 0.000 0.457 12 R N 1.282 121.769 120.500 -0.023 0.000 2.615 12 R HA 0.245 4.580 4.340 -0.007 0.000 0.270 12 R C -2.282 173.991 176.300 -0.046 0.000 1.081 12 R CA -1.645 54.439 56.100 -0.027 0.000 1.154 12 R CB -0.159 30.127 30.300 -0.024 0.000 1.063 12 R HN 0.313 nan 8.270 nan 0.000 0.519 13 P HA -0.034 nan 4.420 nan 0.000 0.260 13 P C -0.763 176.473 177.300 -0.107 0.000 1.185 13 P CA 0.785 63.845 63.100 -0.067 0.000 0.763 13 P CB 0.302 31.971 31.700 -0.052 0.000 0.776 14 I N 3.313 123.790 120.570 -0.154 0.000 2.404 14 I HA 0.432 4.598 4.170 -0.007 0.000 0.293 14 I C 0.374 176.265 176.117 -0.377 0.000 0.992 14 I CA -0.113 61.021 61.300 -0.275 0.000 1.149 14 I CB 2.017 39.832 38.000 -0.309 0.000 1.315 14 I HN 0.291 nan 8.210 nan 0.000 0.446 15 T N 1.921 116.201 114.554 -0.457 0.000 2.909 15 T HA 0.655 5.001 4.350 -0.007 0.000 0.299 15 T C -0.933 173.483 174.700 -0.474 0.000 1.073 15 T CA -0.656 61.210 62.100 -0.389 0.000 0.999 15 T CB 1.430 70.199 68.868 -0.165 0.000 1.098 15 T HN 0.093 nan 8.240 nan 0.000 0.477 16 F N 1.264 121.218 119.950 0.006 0.000 2.445 16 F HA 0.385 4.908 4.527 -0.007 0.000 0.348 16 F C -0.147 175.662 175.800 0.014 0.000 1.125 16 F CA -1.297 56.708 58.000 0.008 0.000 0.983 16 F CB 1.547 40.565 39.000 0.029 0.000 1.198 16 F HN 0.535 nan 8.300 nan 0.000 0.436 17 D N 5.321 125.826 120.400 0.175 0.000 2.456 17 D HA 0.249 4.885 4.640 -0.007 0.000 0.219 17 D C 0.201 176.595 176.300 0.158 0.000 1.126 17 D CA 0.021 54.103 54.000 0.138 0.000 0.890 17 D CB 1.031 41.890 40.800 0.099 0.000 1.025 17 D HN 0.367 nan 8.370 nan 0.000 0.511 18 L N 2.084 123.392 121.223 0.142 0.000 2.439 18 L HA 0.062 4.398 4.340 -0.007 0.000 0.269 18 L C 0.623 177.566 176.870 0.123 0.000 1.179 18 L CA -0.159 54.748 54.840 0.110 0.000 0.828 18 L CB 0.394 42.497 42.059 0.074 0.000 1.106 18 L HN 0.322 nan 8.230 nan 0.000 0.467 19 D N 1.510 121.976 120.400 0.110 0.000 2.705 19 D HA -0.261 4.375 4.640 -0.007 0.000 0.240 19 D C 0.582 176.974 176.300 0.154 0.000 1.137 19 D CA 0.622 54.684 54.000 0.102 0.000 0.677 19 D CB -0.943 39.892 40.800 0.060 0.000 1.049 19 D HN 0.490 nan 8.370 nan 0.000 0.427 20 F N 0.914 120.882 119.950 0.029 0.000 2.102 20 F HA -0.041 4.482 4.527 -0.007 0.000 0.298 20 F C 1.299 177.115 175.800 0.026 0.000 1.105 20 F CA 1.352 59.371 58.000 0.030 0.000 1.239 20 F CB 0.214 39.235 39.000 0.035 0.000 0.991 20 F HN 0.314 nan 8.300 nan 0.000 0.474 21 I N -2.983 117.596 120.570 0.014 0.000 2.608 21 I HA 0.369 4.535 4.170 -0.007 0.000 0.295 21 I C 0.891 177.014 176.117 0.010 0.000 1.049 21 I CA -0.592 60.661 61.300 -0.078 0.000 1.063 21 I CB 2.030 40.000 38.000 -0.050 0.000 1.248 21 I HN -0.221 nan 8.210 nan 0.000 0.424 22 S N 1.624 117.325 115.700 0.001 0.000 2.383 22 S HA -0.184 4.281 4.470 -0.007 0.000 0.227 22 S C 1.629 176.268 174.600 0.065 0.000 1.026 22 S CA 1.483 59.699 58.200 0.028 0.000 0.981 22 S CB -0.648 62.562 63.200 0.016 0.000 0.818 22 S HN 0.891 nan 8.310 nan 0.000 0.472 23 H N 2.875 121.933 119.070 -0.019 0.000 2.265 23 H HA 0.024 4.576 4.556 -0.007 0.000 0.295 23 H C -1.698 173.629 175.328 -0.002 0.000 1.084 23 H CA 1.183 57.224 56.048 -0.012 0.000 1.261 23 H CB -1.504 28.247 29.762 -0.017 0.000 1.360 23 H HN 0.276 nan 8.280 nan 0.000 0.487 24 P HA -0.004 nan 4.420 nan 0.000 0.267 24 P C 0.407 177.663 177.300 -0.073 0.000 1.200 24 P CA 0.313 63.368 63.100 -0.076 0.000 0.772 24 P CB 0.693 32.407 31.700 0.023 0.000 0.855 25 E N 0.477 120.631 120.200 -0.077 0.000 2.153 25 E HA 0.020 4.365 4.350 -0.007 0.000 0.194 25 E C 0.938 177.513 176.600 -0.042 0.000 0.988 25 E CA 1.252 57.616 56.400 -0.060 0.000 0.811 25 E CB -0.295 29.373 29.700 -0.053 0.000 0.746 25 E HN 0.598 nan 8.360 nan 0.000 0.466 26 G N -0.682 108.100 108.800 -0.030 0.000 2.744 26 G HA2 0.436 4.392 3.960 -0.007 0.000 0.286 26 G HA3 0.436 4.392 3.960 -0.007 0.000 0.286 26 G C -1.356 173.549 174.900 0.008 0.000 1.497 26 G CA -0.446 44.638 45.100 -0.026 0.000 1.070 26 G HN -0.003 nan 8.290 nan 0.000 0.539 27 S N 1.297 117.019 115.700 0.037 0.000 2.561 27 S HA 0.758 5.224 4.470 -0.007 0.000 0.303 27 S C -0.735 173.928 174.600 0.106 0.000 1.110 27 S CA -0.475 57.780 58.200 0.091 0.000 1.034 27 S CB 1.452 64.732 63.200 0.134 0.000 1.010 27 S HN 0.682 nan 8.310 nan 0.000 0.482 28 V N 5.303 125.272 119.914 0.091 0.000 2.686 28 V HA 0.548 4.664 4.120 -0.007 0.000 0.306 28 V C -0.963 175.142 176.094 0.019 0.000 1.065 28 V CA -0.817 61.526 62.300 0.073 0.000 0.894 28 V CB 1.755 33.600 31.823 0.037 0.000 1.004 28 V HN 0.821 nan 8.190 nan 0.000 0.424 29 L N 6.269 127.460 121.223 -0.053 0.000 2.283 29 L HA 0.618 4.954 4.340 -0.007 0.000 0.281 29 L C -0.480 176.352 176.870 -0.063 0.000 1.033 29 L CA 0.190 54.876 54.840 -0.256 0.000 0.848 29 L CB 0.767 42.383 42.059 -0.738 0.000 1.226 29 L HN 0.692 nan 8.230 nan 0.000 0.429 30 I N 4.096 124.678 120.570 0.019 0.000 2.396 30 I HA 0.418 4.584 4.170 -0.007 0.000 0.292 30 I C -0.662 175.434 176.117 -0.035 0.000 0.999 30 I CA 0.137 61.495 61.300 0.097 0.000 1.310 30 I CB 1.067 39.205 38.000 0.230 0.000 1.404 30 I HN 0.629 nan 8.210 nan 0.000 0.496 31 T N 6.989 121.480 114.554 -0.105 0.000 2.841 31 T HA 0.670 5.016 4.350 -0.007 0.000 0.285 31 T C -0.722 173.902 174.700 -0.126 0.000 0.991 31 T CA -0.517 61.518 62.100 -0.108 0.000 0.966 31 T CB 1.487 70.289 68.868 -0.110 0.000 0.962 31 T HN 0.674 nan 8.240 nan 0.000 0.438 32 A N 2.468 125.242 122.820 -0.076 0.000 2.605 32 A HA 0.800 5.116 4.320 -0.007 0.000 0.293 32 A C 0.897 178.457 177.584 -0.040 0.000 1.216 32 A CA 0.087 52.085 52.037 -0.065 0.000 0.742 32 A CB -0.017 18.961 19.000 -0.037 0.000 1.170 32 A HN 1.420 nan 8.150 nan 0.000 0.443 33 G N 2.428 111.202 108.800 -0.044 0.000 2.557 33 G HA2 -0.330 3.625 3.960 -0.007 0.000 0.292 33 G HA3 -0.330 3.625 3.960 -0.007 0.000 0.292 33 G C 0.688 175.574 174.900 -0.024 0.000 1.162 33 G CA 0.575 45.659 45.100 -0.025 0.000 0.964 33 G HN 0.727 nan 8.290 nan 0.000 0.541 34 N N 1.357 120.050 118.700 -0.012 0.000 2.236 34 N HA 0.158 4.894 4.740 -0.007 0.000 0.196 34 N C 0.460 175.959 175.510 -0.018 0.000 1.114 34 N CA 0.895 53.936 53.050 -0.014 0.000 0.859 34 N CB 0.371 38.854 38.487 -0.007 0.000 0.982 34 N HN 0.508 nan 8.380 nan 0.000 0.493 35 T N 1.464 116.010 114.554 -0.013 0.000 2.814 35 T HA 0.246 4.592 4.350 -0.007 0.000 0.297 35 T C 0.199 174.883 174.700 -0.027 0.000 0.956 35 T CA 0.246 62.341 62.100 -0.009 0.000 1.123 35 T CB 0.928 69.802 68.868 0.011 0.000 0.902 35 T HN -0.079 nan 8.240 nan 0.000 0.528 36 K N 2.480 122.859 120.400 -0.035 0.000 2.545 36 K HA 0.594 4.910 4.320 -0.007 0.000 0.252 36 K C -1.414 175.150 176.600 -0.060 0.000 0.948 36 K CA -0.581 55.669 56.287 -0.061 0.000 0.827 36 K CB 1.904 34.357 32.500 -0.078 0.000 1.128 36 K HN 0.306 nan 8.250 nan 0.000 0.429 37 V N 4.858 124.738 119.914 -0.057 0.000 2.531 37 V HA 0.440 4.556 4.120 -0.007 0.000 0.301 37 V C -0.320 175.733 176.094 -0.067 0.000 1.034 37 V CA -0.865 61.411 62.300 -0.041 0.000 0.865 37 V CB 1.665 33.502 31.823 0.022 0.000 0.995 37 V HN 0.666 nan 8.190 nan 0.000 0.424 38 I N 3.889 124.416 120.570 -0.072 0.000 2.352 38 I HA 0.335 4.501 4.170 -0.007 0.000 0.290 38 I C -0.371 175.756 176.117 0.016 0.000 1.036 38 I CA -0.005 61.258 61.300 -0.061 0.000 1.336 38 I CB 0.828 38.832 38.000 0.006 0.000 1.407 38 I HN 0.537 nan 8.210 nan 0.000 0.497 39 C N 5.410 124.730 119.300 0.033 0.000 2.301 39 C HA 0.421 4.877 4.460 -0.007 0.000 0.323 39 C C 0.088 175.116 174.990 0.063 0.000 1.265 39 C CA -0.940 58.111 59.018 0.056 0.000 1.503 39 C CB -0.575 27.198 27.740 0.056 0.000 2.195 39 C HN 0.748 nan 8.230 nan 0.000 0.477 40 N N 0.935 119.678 118.700 0.072 0.000 2.319 40 N HA 0.760 5.495 4.740 -0.007 0.000 0.305 40 N C -0.818 174.729 175.510 0.060 0.000 1.103 40 N CA -0.342 52.750 53.050 0.071 0.000 0.815 40 N CB 1.666 40.207 38.487 0.089 0.000 1.288 40 N HN 0.811 nan 8.380 nan 0.000 0.493 41 A N 1.035 123.878 122.820 0.038 0.000 2.359 41 A HA 0.702 5.018 4.320 -0.007 0.000 0.303 41 A C -0.985 176.620 177.584 0.034 0.000 1.066 41 A CA -0.548 51.509 52.037 0.033 0.000 0.730 41 A CB 1.076 20.064 19.000 -0.020 0.000 1.211 41 A HN 0.489 nan 8.150 nan 0.000 0.439 42 S N 0.462 116.215 115.700 0.088 0.000 2.526 42 S HA 0.688 5.154 4.470 -0.007 0.000 0.293 42 S C -0.241 174.440 174.600 0.136 0.000 1.092 42 S CA -0.586 57.661 58.200 0.079 0.000 0.980 42 S CB 1.742 64.984 63.200 0.071 0.000 1.048 42 S HN 1.419 nan 8.310 nan 0.000 0.483 43 V N 0.358 120.321 119.914 0.081 0.000 2.472 43 V HA 0.721 4.837 4.120 -0.007 0.000 0.290 43 V C -0.299 175.871 176.094 0.126 0.000 1.037 43 V CA -0.554 61.800 62.300 0.090 0.000 0.908 43 V CB 1.431 33.271 31.823 0.028 0.000 0.985 43 V HN 0.949 nan 8.190 nan 0.000 0.454 44 E N 1.994 122.299 120.200 0.175 0.000 2.246 44 E HA 0.342 4.688 4.350 -0.007 0.000 0.266 44 E C -1.411 175.264 176.600 0.125 0.000 0.880 44 E CA -0.735 55.772 56.400 0.179 0.000 0.762 44 E CB 1.720 31.619 29.700 0.331 0.000 1.180 44 E HN 0.824 nan 8.360 nan 0.000 0.416 45 D N 4.145 124.596 120.400 0.085 0.000 2.545 45 D HA 0.193 4.829 4.640 -0.007 0.000 0.227 45 D C -0.242 176.102 176.300 0.072 0.000 1.150 45 D CA 0.341 54.379 54.000 0.064 0.000 1.046 45 D CB 0.051 40.877 40.800 0.043 0.000 1.098 45 D HN 0.232 nan 8.370 nan 0.000 0.502 46 R N -0.187 120.365 120.500 0.087 0.000 2.774 46 R HA 0.624 4.960 4.340 -0.007 0.000 0.279 46 R C -2.226 174.122 176.300 0.080 0.000 1.022 46 R CA -0.707 55.445 56.100 0.087 0.000 0.855 46 R CB 1.140 31.511 30.300 0.119 0.000 1.279 46 R HN -0.022 nan 8.270 nan 0.000 0.485 47 V N 2.891 122.839 119.914 0.057 0.000 2.969 47 V HA 0.556 4.672 4.120 -0.007 0.000 0.304 47 V C -2.213 173.872 176.094 -0.014 0.000 1.192 47 V CA -1.404 60.904 62.300 0.012 0.000 0.962 47 V CB 2.328 34.150 31.823 -0.002 0.000 1.045 47 V HN 0.852 nan 8.190 nan 0.000 0.428 48 P HA 0.168 nan 4.420 nan 0.000 0.272 48 P C -2.368 174.930 177.300 -0.004 0.000 1.248 48 P CA -0.889 62.164 63.100 -0.078 0.000 0.799 48 P CB 0.149 31.672 31.700 -0.296 0.000 0.997 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.459 178.806 177.300 0.078 0.000 1.150 49 P CA 1.360 64.507 63.100 0.078 0.000 0.843 49 P CB -0.449 31.300 31.700 0.080 0.000 0.787 50 F N -1.522 118.296 119.950 -0.221 0.000 2.063 50 F HA -0.239 4.283 4.527 -0.007 0.000 0.297 50 F C 1.852 177.523 175.800 -0.215 0.000 1.099 50 F CA 1.498 59.336 58.000 -0.271 0.000 1.220 50 F CB -1.475 37.222 39.000 -0.505 0.000 0.972 50 F HN -0.136 nan 8.300 nan 0.000 0.487 51 L N -2.704 118.518 121.223 -0.002 0.000 2.650 51 L HA 0.378 4.713 4.340 -0.007 0.000 0.207 51 L C 0.472 177.334 176.870 -0.014 0.000 1.508 51 L CA -0.603 54.223 54.840 -0.024 0.000 2.903 51 L CB -0.564 41.472 42.059 -0.037 0.000 2.706 51 L HN -0.154 nan 8.230 nan 0.000 0.946 52 R N 0.033 120.527 120.500 -0.010 0.000 2.233 52 R HA -0.057 4.279 4.340 -0.007 0.000 0.355 52 R C 0.328 176.630 176.300 0.002 0.000 1.099 52 R CA 0.459 56.560 56.100 0.002 0.000 0.867 52 R CB -1.464 28.838 30.300 0.004 0.000 2.603 52 R HN 1.039 nan 8.270 nan 0.000 0.487 53 G N 0.283 109.087 108.800 0.006 0.000 2.201 53 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.212 53 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.212 53 G C 0.735 175.639 174.900 0.007 0.000 0.994 53 G CA 0.227 45.331 45.100 0.006 0.000 0.644 53 G HN 0.937 nan 8.290 nan 0.000 0.508 54 G N -0.228 108.577 108.800 0.008 0.000 2.494 54 G HA2 0.459 4.415 3.960 -0.007 0.000 0.216 54 G HA3 0.459 4.415 3.960 -0.007 0.000 0.216 54 G C 1.863 176.774 174.900 0.019 0.000 1.140 54 G CA 2.080 47.187 45.100 0.012 0.000 0.801 54 G HN 2.006 nan 8.290 nan 0.000 0.536 55 G N -0.016 108.797 108.800 0.021 0.000 2.268 55 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.240 55 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.240 55 G C 0.540 175.459 174.900 0.031 0.000 1.010 55 G CA 0.597 45.711 45.100 0.023 0.000 0.618 55 G HN 0.957 nan 8.290 nan 0.000 0.516 56 K N 0.992 121.418 120.400 0.043 0.000 2.156 56 K HA 0.682 4.998 4.320 -0.007 0.000 0.271 56 K C 0.918 177.569 176.600 0.085 0.000 0.995 56 K CA -0.324 55.999 56.287 0.060 0.000 0.890 56 K CB 1.893 34.437 32.500 0.074 0.000 1.073 56 K HN 0.441 nan 8.250 nan 0.000 0.454 57 G N 2.063 110.912 108.800 0.082 0.000 2.529 57 G HA2 0.077 4.033 3.960 -0.007 0.000 0.277 57 G HA3 0.077 4.033 3.960 -0.007 0.000 0.277 57 G C -1.335 173.698 174.900 0.222 0.000 1.383 57 G CA -0.831 44.331 45.100 0.103 0.000 1.050 57 G HN 0.768 nan 8.290 nan 0.000 0.526 58 W N -1.422 119.807 121.300 -0.118 0.000 3.075 58 W HA 0.608 5.264 4.660 -0.007 0.000 0.334 58 W C -1.984 174.404 176.519 -0.219 0.000 1.243 58 W CA -0.783 56.459 57.345 -0.172 0.000 1.170 58 W CB 1.584 30.909 29.460 -0.225 0.000 1.452 58 W HN 0.311 nan 8.180 nan 0.000 0.572 59 I N 3.239 123.209 120.570 -1.000 0.000 2.534 59 I HA 0.213 4.379 4.170 -0.007 0.000 0.286 59 I C -0.291 175.284 176.117 -0.903 0.000 1.094 59 I CA -0.267 60.584 61.300 -0.748 0.000 1.055 59 I CB 2.320 40.007 38.000 -0.522 0.000 1.225 59 I HN 0.144 nan 8.210 nan 0.000 0.435 60 T N 4.663 118.843 114.554 -0.624 0.000 2.893 60 T HA 0.898 5.244 4.350 -0.007 0.000 0.291 60 T C -0.865 173.704 174.700 -0.219 0.000 1.028 60 T CA -0.356 61.487 62.100 -0.429 0.000 0.995 60 T CB 1.577 70.178 68.868 -0.445 0.000 1.051 60 T HN 0.651 nan 8.240 nan 0.000 0.470 61 A N 3.181 125.958 122.820 -0.072 0.000 2.386 61 A HA 0.880 5.196 4.320 -0.007 0.000 0.308 61 A C -0.850 176.820 177.584 0.143 0.000 1.128 61 A CA -0.719 51.349 52.037 0.052 0.000 0.789 61 A CB 1.389 20.404 19.000 0.026 0.000 1.325 61 A HN 0.830 nan 8.150 nan 0.000 0.437 62 E N -0.606 119.705 120.200 0.185 0.000 2.272 62 E HA 0.484 4.829 4.350 -0.007 0.000 0.269 62 E C -2.166 174.569 176.600 0.225 0.000 0.877 62 E CA -0.336 56.183 56.400 0.199 0.000 0.755 62 E CB 2.466 32.283 29.700 0.195 0.000 1.192 62 E HN 0.578 nan 8.360 nan 0.000 0.422 63 Y N 1.471 121.809 120.300 0.064 0.000 2.477 63 Y HA 0.522 5.068 4.550 -0.006 0.000 0.347 63 Y C -1.122 174.805 175.900 0.044 0.000 0.981 63 Y CA -0.421 57.709 58.100 0.049 0.000 1.033 63 Y CB 1.719 40.204 38.460 0.042 0.000 1.245 63 Y HN 0.540 nan 8.280 nan 0.000 0.455 64 S N 6.444 121.862 115.700 -0.471 0.000 2.556 64 S HA 0.738 5.204 4.470 -0.007 0.000 0.271 64 S C -1.357 172.953 174.600 -0.483 0.000 1.135 64 S CA -0.933 57.080 58.200 -0.313 0.000 0.858 64 S CB 1.935 65.054 63.200 -0.135 0.000 1.114 64 S HN 0.978 nan 8.310 nan 0.000 0.468 65 M N 2.303 121.756 119.600 -0.245 0.000 2.691 65 M HA 0.611 5.087 4.480 -0.007 0.000 0.293 65 M C -1.328 174.920 176.300 -0.086 0.000 1.259 65 M CA -1.062 54.131 55.300 -0.178 0.000 0.827 65 M CB 1.465 34.017 32.600 -0.081 0.000 1.753 65 M HN 0.840 nan 8.290 nan 0.000 0.465 85 G N 3.512 112.343 108.800 0.052 0.000 2.414 85 G HA2 -0.090 3.866 3.960 -0.007 0.000 0.215 85 G HA3 -0.090 3.866 3.960 -0.007 0.000 0.215 85 G C 1.502 176.425 174.900 0.039 0.000 1.188 85 G CA 0.840 45.965 45.100 0.042 0.000 0.783 85 G HN 0.750 nan 8.290 nan 0.000 0.537 86 R N -0.485 120.040 120.500 0.040 0.000 2.240 86 R HA 0.161 4.496 4.340 -0.007 0.000 0.203 86 R C 2.146 178.456 176.300 0.017 0.000 1.011 86 R CA 1.321 57.434 56.100 0.023 0.000 1.007 86 R CB -0.788 29.527 30.300 0.024 0.000 0.911 86 R HN 0.137 nan 8.270 nan 0.000 0.468 87 T N 1.629 116.225 114.554 0.071 0.000 2.746 87 T HA -0.133 4.212 4.350 -0.007 0.000 0.267 87 T C 1.660 176.405 174.700 0.074 0.000 1.039 87 T CA 1.710 63.885 62.100 0.125 0.000 1.142 87 T CB -0.136 68.835 68.868 0.172 0.000 0.866 87 T HN 0.166 nan 8.240 nan 0.000 0.444 88 M N 1.022 120.659 119.600 0.061 0.000 2.117 88 M HA -0.056 4.420 4.480 -0.007 0.000 0.262 88 M C 2.210 178.524 176.300 0.023 0.000 1.065 88 M CA 1.541 56.873 55.300 0.053 0.000 1.114 88 M CB -0.159 32.474 32.600 0.054 0.000 1.361 88 M HN 0.250 nan 8.290 nan 0.000 0.408 89 E N 0.377 120.579 120.200 0.003 0.000 2.012 89 E HA -0.239 4.107 4.350 -0.007 0.000 0.197 89 E C 1.932 178.497 176.600 -0.059 0.000 1.007 89 E CA 2.171 58.560 56.400 -0.018 0.000 0.816 89 E CB -0.400 29.288 29.700 -0.021 0.000 0.762 89 E HN 0.593 nan 8.360 nan 0.000 0.451 90 I N 0.848 121.342 120.570 -0.125 0.000 2.185 90 I HA -0.358 3.808 4.170 -0.007 0.000 0.246 90 I C 2.907 178.918 176.117 -0.176 0.000 1.088 90 I CA 1.655 62.809 61.300 -0.244 0.000 1.347 90 I CB -0.453 37.199 38.000 -0.579 0.000 1.041 90 I HN 0.347 nan 8.210 nan 0.000 0.415 91 Q N 0.655 120.402 119.800 -0.089 0.000 2.096 91 Q HA -0.226 4.110 4.340 -0.007 0.000 0.204 91 Q C 2.347 178.341 176.000 -0.012 0.000 0.982 91 Q CA 1.742 57.545 55.803 0.001 0.000 0.850 91 Q CB 0.038 28.816 28.738 0.067 0.000 0.901 91 Q HN 0.439 nan 8.270 nan 0.000 0.422 92 R N -0.292 120.199 120.500 -0.013 0.000 2.119 92 R HA -0.020 4.316 4.340 -0.007 0.000 0.222 92 R C 2.335 178.613 176.300 -0.038 0.000 1.088 92 R CA 0.627 56.720 56.100 -0.012 0.000 0.984 92 R CB -0.245 30.064 30.300 0.014 0.000 0.884 92 R HN 0.319 nan 8.270 nan 0.000 0.447 93 L N 1.008 122.202 121.223 -0.049 0.000 2.017 93 L HA -0.191 4.144 4.340 -0.007 0.000 0.208 93 L C 2.146 178.981 176.870 -0.059 0.000 1.073 93 L CA 1.623 56.431 54.840 -0.054 0.000 0.745 93 L CB -0.153 41.863 42.059 -0.072 0.000 0.894 93 L HN 0.201 nan 8.230 nan 0.000 0.432 94 I N -0.644 119.889 120.570 -0.062 0.000 2.202 94 I HA -0.204 3.962 4.170 -0.007 0.000 0.242 94 I C 2.552 178.624 176.117 -0.076 0.000 1.091 94 I CA 1.327 62.598 61.300 -0.047 0.000 1.368 94 I CB -0.798 37.193 38.000 -0.015 0.000 1.058 94 I HN 0.300 nan 8.210 nan 0.000 0.410 95 G N 0.225 108.961 108.800 -0.107 0.000 2.422 95 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.218 95 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.218 95 G C 1.830 176.595 174.900 -0.224 0.000 1.140 95 G CA 0.286 45.265 45.100 -0.203 0.000 0.775 95 G HN 0.227 nan 8.290 nan 0.000 0.545 96 R N 0.191 120.605 120.500 -0.143 0.000 2.066 96 R HA 0.022 4.357 4.340 -0.007 0.000 0.232 96 R C 3.005 179.247 176.300 -0.097 0.000 1.131 96 R CA 1.269 57.301 56.100 -0.113 0.000 0.955 96 R CB -0.291 29.976 30.300 -0.055 0.000 0.851 96 R HN 0.320 nan 8.270 nan 0.000 0.432 97 A N 0.859 123.635 122.820 -0.074 0.000 1.902 97 A HA -0.144 4.171 4.320 -0.007 0.000 0.217 97 A C 2.153 179.701 177.584 -0.060 0.000 1.181 97 A CA 1.173 53.177 52.037 -0.055 0.000 0.623 97 A CB -0.546 18.430 19.000 -0.039 0.000 0.818 97 A HN 0.261 nan 8.150 nan 0.000 0.443 98 L N -1.146 120.035 121.223 -0.070 0.000 2.046 98 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 98 L C 2.751 179.565 176.870 -0.093 0.000 1.077 98 L CA 1.349 56.158 54.840 -0.051 0.000 0.747 98 L CB -0.433 41.581 42.059 -0.075 0.000 0.896 98 L HN 0.331 nan 8.230 nan 0.000 0.432 99 R N -0.133 120.264 120.500 -0.171 0.000 2.237 99 R HA -0.068 4.268 4.340 -0.007 0.000 0.219 99 R C 2.252 178.491 176.300 -0.102 0.000 1.080 99 R CA 0.869 56.856 56.100 -0.188 0.000 0.995 99 R CB -0.309 29.806 30.300 -0.309 0.000 0.875 99 R HN 0.336 nan 8.270 nan 0.000 0.462 100 A N 0.813 123.588 122.820 -0.076 0.000 2.066 100 A HA -0.063 4.252 4.320 -0.007 0.000 0.218 100 A C 1.858 179.422 177.584 -0.033 0.000 1.157 100 A CA 1.238 53.248 52.037 -0.044 0.000 0.670 100 A CB 0.099 19.077 19.000 -0.037 0.000 0.804 100 A HN 0.222 nan 8.150 nan 0.000 0.453 101 V N -3.586 116.310 119.914 -0.031 0.000 3.276 101 V HA 0.430 4.546 4.120 -0.007 0.000 0.319 101 V C -0.202 175.893 176.094 0.002 0.000 1.427 101 V CA -0.399 61.894 62.300 -0.013 0.000 1.102 101 V CB -0.070 31.742 31.823 -0.018 0.000 1.020 101 V HN 0.006 nan 8.190 nan 0.000 0.456 102 V N 1.207 121.108 119.914 -0.022 0.000 2.483 102 V HA 0.458 4.574 4.120 -0.007 0.000 0.297 102 V C -0.743 175.332 176.094 -0.031 0.000 1.027 102 V CA -0.322 61.958 62.300 -0.033 0.000 0.855 102 V CB 1.791 33.577 31.823 -0.062 0.000 0.995 102 V HN 0.356 nan 8.190 nan 0.000 0.424 103 D N 4.573 124.961 120.400 -0.020 0.000 2.383 103 D HA 0.167 4.803 4.640 -0.007 0.000 0.245 103 D C 1.270 177.567 176.300 -0.006 0.000 1.263 103 D CA 0.041 54.036 54.000 -0.008 0.000 0.936 103 D CB 0.873 41.671 40.800 -0.004 0.000 1.053 103 D HN 0.498 nan 8.370 nan 0.000 0.507 104 L N 2.680 123.905 121.223 0.003 0.000 2.129 104 L HA -0.204 4.132 4.340 -0.007 0.000 0.212 104 L C 2.040 178.927 176.870 0.029 0.000 1.087 104 L CA 1.131 55.983 54.840 0.020 0.000 0.757 104 L CB -0.319 41.779 42.059 0.064 0.000 0.896 104 L HN 0.422 nan 8.230 nan 0.000 0.434 105 E N 0.314 120.530 120.200 0.027 0.000 2.152 105 E HA -0.163 4.183 4.350 -0.007 0.000 0.192 105 E C 2.067 178.675 176.600 0.013 0.000 0.983 105 E CA 0.746 57.160 56.400 0.024 0.000 0.818 105 E CB 0.013 29.727 29.700 0.023 0.000 0.758 105 E HN 0.482 nan 8.360 nan 0.000 0.467 106 K N 0.576 120.980 120.400 0.006 0.000 2.288 106 K HA -0.062 4.253 4.320 -0.007 0.000 0.201 106 K C 2.032 178.628 176.600 -0.006 0.000 1.048 106 K CA 0.268 56.555 56.287 -0.001 0.000 0.956 106 K CB 0.050 32.547 32.500 -0.005 0.000 0.746 106 K HN 0.025 nan 8.250 nan 0.000 0.461 107 L N 0.256 121.475 121.223 -0.007 0.000 2.313 107 L HA 0.077 4.413 4.340 -0.007 0.000 0.214 107 L C 0.576 177.446 176.870 -0.001 0.000 1.119 107 L CA 1.335 56.168 54.840 -0.012 0.000 0.809 107 L CB -0.293 41.754 42.059 -0.020 0.000 0.933 107 L HN 0.268 nan 8.230 nan 0.000 0.449 108 G N 0.118 108.923 108.800 0.009 0.000 2.781 108 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.683 108 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.683 108 G C -0.350 174.565 174.900 0.024 0.000 1.390 108 G CA -0.097 45.012 45.100 0.015 0.000 0.850 108 G HN 0.400 nan 8.290 nan 0.000 0.557 109 E N 0.650 120.866 120.200 0.027 0.000 1.833 109 E HA 0.392 4.738 4.350 -0.007 0.000 0.258 109 E C 0.979 177.602 176.600 0.038 0.000 1.257 109 E CA 0.451 56.872 56.400 0.034 0.000 1.003 109 E CB -0.098 29.619 29.700 0.029 0.000 1.068 109 E HN 0.546 nan 8.360 nan 0.000 0.422 110 R N 1.476 122.002 120.500 0.043 0.000 2.846 110 R HA 0.543 4.879 4.340 -0.007 0.000 0.263 110 R C -1.044 175.283 176.300 0.045 0.000 1.080 110 R CA -0.982 55.144 56.100 0.044 0.000 0.961 110 R CB 2.127 32.444 30.300 0.027 0.000 1.231 110 R HN 0.099 nan 8.270 nan 0.000 0.465 111 T N 1.453 116.025 114.554 0.030 0.000 3.050 111 T HA 0.407 4.753 4.350 -0.007 0.000 0.310 111 T C -0.409 174.221 174.700 -0.118 0.000 0.978 111 T CA -0.547 61.513 62.100 -0.067 0.000 1.013 111 T CB 0.604 69.412 68.868 -0.101 0.000 1.000 111 T HN 0.301 nan 8.240 nan 0.000 0.447 112 I N 3.169 123.634 120.570 -0.176 0.000 2.294 112 I HA 0.242 4.408 4.170 -0.007 0.000 0.295 112 I C -0.387 175.631 176.117 -0.165 0.000 1.098 112 I CA -0.500 60.734 61.300 -0.111 0.000 1.277 112 I CB 0.385 38.313 38.000 -0.119 0.000 1.434 112 I HN 0.556 nan 8.210 nan 0.000 0.498 113 W N 7.252 128.541 121.300 -0.019 0.000 2.345 113 W HA 0.315 4.971 4.660 -0.007 0.000 0.308 113 W C -0.036 176.473 176.519 -0.015 0.000 1.273 113 W CA -0.353 56.987 57.345 -0.007 0.000 1.243 113 W CB 0.476 29.942 29.460 0.011 0.000 1.260 113 W HN 0.217 nan 8.180 nan 0.000 0.509 114 I N 4.510 125.184 120.570 0.174 0.000 2.354 114 I HA 0.176 4.342 4.170 -0.007 0.000 0.292 114 I C -0.356 175.856 176.117 0.158 0.000 0.989 114 I CA -0.667 60.702 61.300 0.115 0.000 1.188 114 I CB 1.286 39.309 38.000 0.038 0.000 1.342 114 I HN 0.336 nan 8.210 nan 0.000 0.457 115 D N 5.954 126.432 120.400 0.131 0.000 2.471 115 D HA 0.270 4.905 4.640 -0.007 0.000 0.245 115 D C -1.074 175.282 176.300 0.093 0.000 1.116 115 D CA -0.037 54.035 54.000 0.119 0.000 0.853 115 D CB 2.091 42.953 40.800 0.103 0.000 1.123 115 D HN 0.388 nan 8.370 nan 0.000 0.540 116 C N 2.249 121.608 119.300 0.098 0.000 2.271 116 C HA 0.315 4.771 4.460 -0.007 0.000 0.323 116 C C 0.034 174.993 174.990 -0.051 0.000 1.245 116 C CA -0.758 58.305 59.018 0.075 0.000 1.548 116 C CB 0.358 28.216 27.740 0.198 0.000 2.214 116 C HN 0.490 nan 8.230 nan 0.000 0.477 117 D N 2.558 122.923 120.400 -0.060 0.000 2.440 117 D HA 0.390 5.026 4.640 -0.007 0.000 0.239 117 D C -0.483 175.742 176.300 -0.125 0.000 1.084 117 D CA -0.196 53.735 54.000 -0.116 0.000 0.843 117 D CB 1.343 42.118 40.800 -0.041 0.000 1.097 117 D HN 0.281 nan 8.370 nan 0.000 0.531 118 V N 6.425 126.215 119.914 -0.206 0.000 2.405 118 V HA 0.121 4.237 4.120 -0.007 0.000 0.264 118 V C 1.621 177.658 176.094 -0.094 0.000 1.048 118 V CA -0.158 62.059 62.300 -0.138 0.000 0.966 118 V CB 0.530 32.258 31.823 -0.159 0.000 1.015 118 V HN 0.622 nan 8.190 nan 0.000 0.477 119 I N 1.660 122.192 120.570 -0.064 0.000 3.860 119 I HA 0.377 4.543 4.170 -0.007 0.000 0.319 119 I C 0.660 176.753 176.117 -0.041 0.000 1.279 119 I CA 0.424 61.698 61.300 -0.043 0.000 1.220 119 I CB 0.297 38.283 38.000 -0.023 0.000 1.027 119 I HN 0.642 nan 8.210 nan 0.000 0.428 120 Q N 1.912 121.685 119.800 -0.045 0.000 2.418 120 Q HA 0.631 4.967 4.340 -0.007 0.000 0.240 120 Q C -1.645 174.334 176.000 -0.036 0.000 0.859 120 Q CA -0.400 55.378 55.803 -0.042 0.000 0.916 120 Q CB 1.907 30.623 28.738 -0.036 0.000 1.448 120 Q HN 0.406 nan 8.270 nan 0.000 0.439 121 A N 2.947 125.739 122.820 -0.045 0.000 2.274 121 A HA 0.576 4.891 4.320 -0.007 0.000 0.309 121 A C -0.469 177.093 177.584 -0.037 0.000 1.226 121 A CA -0.218 51.803 52.037 -0.027 0.000 0.853 121 A CB 0.850 19.832 19.000 -0.029 0.000 1.146 121 A HN 0.725 nan 8.150 nan 0.000 0.518 122 D N 1.387 121.802 120.400 0.025 0.000 3.118 122 D HA 0.418 5.054 4.640 -0.007 0.000 0.352 122 D C 0.154 176.526 176.300 0.120 0.000 1.498 122 D CA 1.093 55.132 54.000 0.065 0.000 0.759 122 D CB -0.035 40.783 40.800 0.030 0.000 1.251 122 D HN 1.470 nan 8.370 nan 0.000 0.504 123 G N -0.541 108.357 108.800 0.163 0.000 2.777 123 G HA2 0.392 4.348 3.960 -0.007 0.000 0.686 123 G HA3 0.392 4.348 3.960 -0.007 0.000 0.686 123 G C 0.779 175.723 174.900 0.074 0.000 1.177 123 G CA -0.051 45.124 45.100 0.125 0.000 0.775 123 G HN 1.185 nan 8.290 nan 0.000 0.613 124 G N 0.429 109.265 108.800 0.060 0.000 2.273 124 G HA2 0.040 3.996 3.960 -0.007 0.000 0.280 124 G HA3 0.040 3.996 3.960 -0.007 0.000 0.280 124 G C 1.513 176.453 174.900 0.067 0.000 1.047 124 G CA 1.699 46.827 45.100 0.047 0.000 0.869 124 G HN 2.625 nan 8.290 nan 0.000 0.502 125 T N -1.893 112.720 114.554 0.099 0.000 2.896 125 T HA -0.038 4.308 4.350 -0.007 0.000 0.263 125 T C 2.317 177.123 174.700 0.177 0.000 1.050 125 T CA 1.453 63.637 62.100 0.140 0.000 1.140 125 T CB -0.148 68.830 68.868 0.183 0.000 0.877 125 T HN 0.840 nan 8.240 nan 0.000 0.457 126 R N 1.705 122.271 120.500 0.111 0.000 2.090 126 R HA -0.030 4.306 4.340 -0.007 0.000 0.228 126 R C 2.483 178.798 176.300 0.024 0.000 1.110 126 R CA 1.763 57.872 56.100 0.014 0.000 0.973 126 R CB -1.395 28.841 30.300 -0.106 0.000 0.869 126 R HN 0.527 nan 8.270 nan 0.000 0.440 127 T N -1.270 113.302 114.554 0.031 0.000 2.857 127 T HA 0.119 4.465 4.350 -0.007 0.000 0.266 127 T C 2.223 176.958 174.700 0.057 0.000 1.048 127 T CA 0.766 62.884 62.100 0.030 0.000 1.139 127 T CB -0.182 68.698 68.868 0.021 0.000 0.874 127 T HN 0.358 nan 8.240 nan 0.000 0.455 128 A N 2.001 124.866 122.820 0.076 0.000 1.873 128 A HA -0.003 4.313 4.320 -0.007 0.000 0.215 128 A C 2.708 180.363 177.584 0.118 0.000 1.186 128 A CA 1.859 53.955 52.037 0.098 0.000 0.616 128 A CB -1.209 17.842 19.000 0.086 0.000 0.823 128 A HN 0.504 nan 8.150 nan 0.000 0.442 129 S N 0.063 115.841 115.700 0.129 0.000 2.380 129 S HA -0.214 4.252 4.470 -0.007 0.000 0.229 129 S C 1.788 176.456 174.600 0.113 0.000 1.043 129 S CA 1.787 60.075 58.200 0.146 0.000 1.038 129 S CB -0.595 62.741 63.200 0.227 0.000 0.872 129 S HN 0.540 nan 8.310 nan 0.000 0.456 130 I N 1.102 121.723 120.570 0.086 0.000 2.226 130 I HA -0.180 3.985 4.170 -0.007 0.000 0.245 130 I C 2.520 178.696 176.117 0.097 0.000 1.100 130 I CA 1.223 62.564 61.300 0.068 0.000 1.374 130 I CB -0.779 37.239 38.000 0.031 0.000 1.057 130 I HN 0.285 nan 8.210 nan 0.000 0.413 131 T N 0.287 114.905 114.554 0.107 0.000 2.746 131 T HA -0.109 4.237 4.350 -0.007 0.000 0.267 131 T C 1.871 176.664 174.700 0.156 0.000 1.039 131 T CA 1.531 63.714 62.100 0.139 0.000 1.142 131 T CB -0.640 68.338 68.868 0.182 0.000 0.866 131 T HN 0.570 nan 8.240 nan 0.000 0.444 132 G N 0.796 109.690 108.800 0.158 0.000 2.403 132 G HA2 0.086 4.042 3.960 -0.007 0.000 0.216 132 G HA3 0.086 4.042 3.960 -0.007 0.000 0.216 132 G C 1.816 176.756 174.900 0.067 0.000 1.154 132 G CA 0.740 45.912 45.100 0.120 0.000 0.784 132 G HN 0.557 nan 8.290 nan 0.000 0.538 133 A N 0.573 123.445 122.820 0.086 0.000 1.933 133 A HA 0.046 4.362 4.320 -0.007 0.000 0.218 133 A C 2.112 179.715 177.584 0.032 0.000 1.175 133 A CA 1.515 53.586 52.037 0.057 0.000 0.628 133 A CB -0.543 18.497 19.000 0.067 0.000 0.814 133 A HN 0.390 nan 8.150 nan 0.000 0.444 134 F N 0.638 120.551 119.950 -0.061 0.000 2.069 134 F HA -0.168 4.355 4.527 -0.006 0.000 0.298 134 F C 1.939 177.664 175.800 -0.125 0.000 1.113 134 F CA 1.784 59.725 58.000 -0.097 0.000 1.214 134 F CB -0.410 38.536 39.000 -0.090 0.000 0.978 134 F HN 0.148 nan 8.300 nan 0.000 0.474 135 L N -0.042 121.082 121.223 -0.166 0.000 2.012 135 L HA -0.271 4.065 4.340 -0.007 0.000 0.210 135 L C 2.826 179.535 176.870 -0.268 0.000 1.073 135 L CA 1.379 56.052 54.840 -0.279 0.000 0.748 135 L CB -1.281 40.632 42.059 -0.243 0.000 0.891 135 L HN 0.303 nan 8.230 nan 0.000 0.431 136 A N -0.264 122.458 122.820 -0.162 0.000 1.883 136 A HA -0.319 3.997 4.320 -0.007 0.000 0.217 136 A C 2.338 179.823 177.584 -0.166 0.000 1.186 136 A CA 2.285 54.255 52.037 -0.113 0.000 0.624 136 A CB -0.646 18.328 19.000 -0.043 0.000 0.822 136 A HN 0.480 nan 8.150 nan 0.000 0.444 137 M N -0.420 119.048 119.600 -0.219 0.000 2.117 137 M HA -0.138 4.337 4.480 -0.007 0.000 0.262 137 M C 2.230 178.326 176.300 -0.339 0.000 1.065 137 M CA 1.810 56.961 55.300 -0.248 0.000 1.114 137 M CB -0.266 32.183 32.600 -0.253 0.000 1.361 137 M HN 0.418 nan 8.290 nan 0.000 0.408 138 A N 0.718 123.214 122.820 -0.539 0.000 1.902 138 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 138 A C 1.967 179.372 177.584 -0.299 0.000 1.181 138 A CA 1.727 53.440 52.037 -0.539 0.000 0.623 138 A CB -0.973 17.563 19.000 -0.774 0.000 0.818 138 A HN 0.635 nan 8.150 nan 0.000 0.443 139 I N -0.390 120.039 120.570 -0.235 0.000 2.252 139 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 139 I C 2.940 178.989 176.117 -0.113 0.000 1.102 139 I CA 0.996 62.212 61.300 -0.141 0.000 1.385 139 I CB -0.303 37.636 38.000 -0.101 0.000 1.064 139 I HN 0.360 nan 8.210 nan 0.000 0.414 140 A N 0.948 123.697 122.820 -0.119 0.000 1.898 140 A HA -0.126 4.189 4.320 -0.007 0.000 0.216 140 A C 2.288 179.818 177.584 -0.091 0.000 1.181 140 A CA 1.334 53.318 52.037 -0.089 0.000 0.620 140 A CB -0.688 18.265 19.000 -0.078 0.000 0.819 140 A HN 0.366 nan 8.150 nan 0.000 0.442 141 I N -0.421 120.075 120.570 -0.123 0.000 2.353 141 I HA -0.151 4.015 4.170 -0.007 0.000 0.248 141 I C 2.673 178.733 176.117 -0.096 0.000 1.119 141 I CA 0.955 62.188 61.300 -0.112 0.000 1.417 141 I CB -0.613 37.299 38.000 -0.147 0.000 1.078 141 I HN 0.401 nan 8.210 nan 0.000 0.421 142 G N 1.176 109.911 108.800 -0.109 0.000 2.442 142 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.219 142 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.219 142 G C 1.732 176.598 174.900 -0.058 0.000 1.141 142 G CA 0.621 45.671 45.100 -0.082 0.000 0.763 142 G HN 0.337 nan 8.290 nan 0.000 0.554 143 K N -0.578 119.788 120.400 -0.056 0.000 2.148 143 K HA 0.070 4.386 4.320 -0.007 0.000 0.204 143 K C 2.354 178.933 176.600 -0.036 0.000 1.050 143 K CA 0.422 56.684 56.287 -0.041 0.000 0.942 143 K CB -0.181 32.294 32.500 -0.041 0.000 0.724 143 K HN 0.149 nan 8.250 nan 0.000 0.446 144 L N 1.108 122.307 121.223 -0.041 0.000 2.056 144 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 144 L C 2.069 178.922 176.870 -0.029 0.000 1.078 144 L CA 1.510 56.330 54.840 -0.033 0.000 0.749 144 L CB -0.381 41.656 42.059 -0.036 0.000 0.901 144 L HN 0.135 nan 8.230 nan 0.000 0.433 145 I N -0.964 119.586 120.570 -0.035 0.000 2.163 145 I HA -0.323 3.843 4.170 -0.007 0.000 0.243 145 I C 2.644 178.748 176.117 -0.022 0.000 1.085 145 I CA 1.221 62.504 61.300 -0.028 0.000 1.347 145 I CB -0.395 37.585 38.000 -0.034 0.000 1.044 145 I HN 0.243 nan 8.210 nan 0.000 0.408 146 K N 1.370 121.756 120.400 -0.023 0.000 2.032 146 K HA -0.168 4.148 4.320 -0.007 0.000 0.209 146 K C 1.920 178.511 176.600 -0.014 0.000 1.048 146 K CA 1.840 58.116 56.287 -0.017 0.000 0.927 146 K CB -0.255 32.234 32.500 -0.019 0.000 0.712 146 K HN 0.326 nan 8.250 nan 0.000 0.441 147 A N 0.202 123.013 122.820 -0.016 0.000 2.264 147 A HA 0.098 4.414 4.320 -0.007 0.000 0.207 147 A C 1.268 178.846 177.584 -0.010 0.000 1.196 147 A CA 1.208 53.238 52.037 -0.012 0.000 0.778 147 A CB -0.805 18.187 19.000 -0.014 0.000 0.779 147 A HN 0.552 nan 8.150 nan 0.000 0.483 148 G N -1.342 107.452 108.800 -0.011 0.000 2.200 148 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.267 148 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.267 148 G C 0.993 175.888 174.900 -0.008 0.000 0.993 148 G CA 1.326 46.420 45.100 -0.009 0.000 0.701 148 G HN 0.811 nan 8.290 nan 0.000 0.524 149 T N -0.523 114.026 114.554 -0.009 0.000 3.098 149 T HA 0.279 4.625 4.350 -0.007 0.000 0.266 149 T C 2.026 176.722 174.700 -0.007 0.000 1.145 149 T CA 1.714 63.810 62.100 -0.007 0.000 1.092 149 T CB -0.272 68.592 68.868 -0.007 0.000 0.908 149 T HN 1.157 nan 8.240 nan 0.000 0.526 150 I N -4.686 115.879 120.570 -0.009 0.000 5.139 150 I HA 0.448 4.614 4.170 -0.007 0.000 0.334 150 I C 0.249 176.361 176.117 -0.009 0.000 1.217 150 I CA -0.577 60.718 61.300 -0.009 0.000 1.448 150 I CB -0.014 37.977 38.000 -0.014 0.000 1.538 150 I HN -0.224 nan 8.210 nan 0.000 0.527 151 K N 2.722 123.116 120.400 -0.011 0.000 3.730 151 K HA -0.182 4.134 4.320 -0.007 0.000 0.276 151 K C -0.393 176.202 176.600 -0.009 0.000 0.904 151 K CA 1.305 57.587 56.287 -0.009 0.000 0.741 151 K CB -1.172 31.325 32.500 -0.005 0.000 1.542 151 K HN 0.697 nan 8.250 nan 0.000 0.446 152 T N 0.167 114.714 114.554 -0.012 0.000 4.013 152 T HA 0.028 4.374 4.350 -0.007 0.000 0.431 152 T C -1.669 173.019 174.700 -0.019 0.000 1.108 152 T CA -0.854 61.239 62.100 -0.012 0.000 1.053 152 T CB 0.483 69.346 68.868 -0.008 0.000 1.295 152 T HN 0.344 nan 8.240 nan 0.000 0.437 153 N N 5.504 124.192 118.700 -0.020 0.000 2.416 153 N HA 0.310 5.046 4.740 -0.007 0.000 0.265 153 N C -1.560 173.932 175.510 -0.031 0.000 1.195 153 N CA -1.605 51.427 53.050 -0.031 0.000 0.943 153 N CB 1.547 40.017 38.487 -0.029 0.000 1.115 153 N HN 0.369 nan 8.380 nan 0.000 0.481 154 P HA 0.058 nan 4.420 nan 0.000 0.217 154 P C 0.042 177.320 177.300 -0.037 0.000 1.154 154 P CA 0.627 63.705 63.100 -0.037 0.000 0.841 154 P CB 0.238 31.910 31.700 -0.047 0.000 0.788 155 I N 0.835 121.372 120.570 -0.055 0.000 2.742 155 I HA -0.077 4.089 4.170 -0.007 0.000 0.287 155 I C 1.618 177.724 176.117 -0.018 0.000 1.186 155 I CA 0.695 61.973 61.300 -0.037 0.000 1.417 155 I CB 0.314 38.261 38.000 -0.088 0.000 1.377 155 I HN 0.083 nan 8.210 nan 0.000 0.556 156 T N 0.296 114.850 114.554 -0.000 0.000 3.044 156 T HA 0.142 4.488 4.350 -0.007 0.000 0.250 156 T C 0.301 175.010 174.700 0.016 0.000 1.081 156 T CA -0.007 62.096 62.100 0.005 0.000 1.040 156 T CB 0.277 69.147 68.868 0.003 0.000 0.962 156 T HN 0.621 nan 8.240 nan 0.000 0.506 157 D N -0.973 119.433 120.400 0.010 0.000 2.728 157 D HA 0.315 4.951 4.640 -0.007 0.000 0.249 157 D C -1.466 174.784 176.300 -0.083 0.000 1.225 157 D CA -0.880 53.133 54.000 0.021 0.000 0.748 157 D CB 0.974 41.776 40.800 0.003 0.000 1.326 157 D HN 0.043 nan 8.370 nan 0.000 0.426 158 F N 0.635 120.477 119.950 -0.179 0.000 2.440 158 F HA 0.430 4.952 4.527 -0.007 0.000 0.323 158 F C 0.583 175.904 175.800 -0.798 0.000 1.192 158 F CA -0.003 57.671 58.000 -0.544 0.000 1.252 158 F CB 0.605 39.442 39.000 -0.272 0.000 1.214 158 F HN 0.170 nan 8.300 nan 0.000 0.578 159 L N 1.880 122.401 121.223 -1.168 0.000 2.464 159 L HA 0.799 5.134 4.340 -0.007 0.000 0.266 159 L C -1.328 175.300 176.870 -0.403 0.000 0.965 159 L CA -0.228 54.209 54.840 -0.672 0.000 0.833 159 L CB 1.703 43.386 42.059 -0.625 0.000 1.296 159 L HN 0.665 nan 8.230 nan 0.000 0.405 160 A N 3.409 126.114 122.820 -0.191 0.000 2.594 160 A HA 1.019 5.334 4.320 -0.007 0.000 0.295 160 A C -1.615 175.937 177.584 -0.054 0.000 1.071 160 A CA -0.023 51.969 52.037 -0.074 0.000 0.685 160 A CB 1.681 20.661 19.000 -0.034 0.000 1.285 160 A HN 1.329 nan 8.150 nan 0.000 0.405 161 A N 0.330 123.144 122.820 -0.011 0.000 2.454 161 A HA 0.932 5.248 4.320 -0.007 0.000 0.302 161 A C -1.134 176.453 177.584 0.005 0.000 1.079 161 A CA -0.413 51.619 52.037 -0.009 0.000 0.731 161 A CB 1.276 20.275 19.000 -0.001 0.000 1.299 161 A HN 1.954 nan 8.150 nan 0.000 0.413 162 I N -0.023 120.546 120.570 -0.002 0.000 3.181 162 I HA 0.657 4.823 4.170 -0.007 0.000 0.311 162 I C -0.328 175.786 176.117 -0.006 0.000 1.287 162 I CA 0.097 61.396 61.300 -0.001 0.000 0.958 162 I CB 2.421 40.416 38.000 -0.008 0.000 1.294 162 I HN 0.923 nan 8.210 nan 0.000 0.467 163 S N 4.053 119.746 115.700 -0.012 0.000 2.536 163 S HA 0.948 5.414 4.470 -0.007 0.000 0.298 163 S C -0.765 173.813 174.600 -0.037 0.000 1.083 163 S CA -0.300 57.886 58.200 -0.023 0.000 0.995 163 S CB 1.503 64.689 63.200 -0.023 0.000 1.058 163 S HN 1.154 nan 8.310 nan 0.000 0.488 164 V N -1.086 118.795 119.914 -0.054 0.000 3.141 164 V HA 1.077 5.193 4.120 -0.007 0.000 0.312 164 V C 0.206 176.237 176.094 -0.104 0.000 1.157 164 V CA -0.238 62.019 62.300 -0.072 0.000 1.041 164 V CB 1.180 32.964 31.823 -0.065 0.000 1.071 164 V HN 1.522 nan 8.190 nan 0.000 0.441 165 G N 0.325 109.052 108.800 -0.121 0.000 2.523 165 G HA2 0.652 4.608 3.960 -0.007 0.000 0.291 165 G HA3 0.652 4.608 3.960 -0.007 0.000 0.291 165 G C -1.990 172.824 174.900 -0.143 0.000 1.450 165 G CA -0.774 44.240 45.100 -0.144 0.000 0.790 165 G HN 0.880 nan 8.290 nan 0.000 0.496 166 I N 0.573 121.060 120.570 -0.139 0.000 2.465 166 I HA 0.397 4.562 4.170 -0.007 0.000 0.291 166 I C -1.066 175.000 176.117 -0.086 0.000 1.014 166 I CA -0.587 60.648 61.300 -0.108 0.000 1.093 166 I CB 2.317 40.264 38.000 -0.089 0.000 1.267 166 I HN 0.525 nan 8.210 nan 0.000 0.431 167 D N 3.953 124.306 120.400 -0.079 0.000 2.252 167 D HA 0.239 4.875 4.640 -0.007 0.000 0.245 167 D C 0.829 177.115 176.300 -0.024 0.000 1.009 167 D CA -0.609 53.356 54.000 -0.058 0.000 0.870 167 D CB 2.045 42.803 40.800 -0.070 0.000 1.251 167 D HN 0.451 nan 8.370 nan 0.000 0.460 168 K N 1.605 121.998 120.400 -0.011 0.000 2.020 168 K HA -0.225 4.090 4.320 -0.007 0.000 0.212 168 K C 1.433 178.045 176.600 0.019 0.000 1.050 168 K CA 2.101 58.391 56.287 0.006 0.000 0.929 168 K CB 0.101 32.605 32.500 0.007 0.000 0.714 168 K HN 0.659 nan 8.250 nan 0.000 0.443 169 E N -1.062 119.153 120.200 0.025 0.000 2.216 169 E HA -0.086 4.260 4.350 -0.007 0.000 0.192 169 E C 1.967 178.604 176.600 0.061 0.000 0.973 169 E CA 0.106 56.532 56.400 0.043 0.000 0.851 169 E CB 0.055 29.785 29.700 0.049 0.000 0.804 169 E HN 0.233 nan 8.360 nan 0.000 0.477 170 Q N 0.855 120.683 119.800 0.048 0.000 2.163 170 Q HA 0.144 4.480 4.340 -0.007 0.000 0.198 170 Q C 1.208 177.223 176.000 0.025 0.000 0.954 170 Q CA 1.216 57.049 55.803 0.050 0.000 0.851 170 Q CB 0.684 29.416 28.738 -0.009 0.000 0.928 170 Q HN 0.400 nan 8.270 nan 0.000 0.459 171 G N 0.844 109.634 108.800 -0.016 0.000 2.466 171 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.218 171 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.218 171 G C -0.394 174.434 174.900 -0.120 0.000 1.237 171 G CA -0.410 44.688 45.100 -0.004 0.000 0.954 171 G HN 0.179 nan 8.290 nan 0.000 0.580 172 I N 1.617 122.135 120.570 -0.087 0.000 2.496 172 I HA 0.442 4.608 4.170 -0.007 0.000 0.285 172 I C 0.623 176.589 176.117 -0.251 0.000 1.080 172 I CA 0.050 61.282 61.300 -0.113 0.000 1.404 172 I CB 0.426 38.418 38.000 -0.013 0.000 1.403 172 I HN 0.377 nan 8.210 nan 0.000 0.539 173 L N 6.429 127.533 121.223 -0.198 0.000 2.309 173 L HA 0.617 4.953 4.340 -0.007 0.000 0.261 173 L C -0.967 175.843 176.870 -0.100 0.000 1.021 173 L CA -1.000 53.726 54.840 -0.191 0.000 0.823 173 L CB 2.262 44.205 42.059 -0.193 0.000 1.366 173 L HN 0.372 nan 8.230 nan 0.000 0.423 174 L N 1.178 122.361 121.223 -0.067 0.000 2.385 174 L HA 0.537 4.873 4.340 -0.007 0.000 0.273 174 L C -0.736 176.114 176.870 -0.035 0.000 0.990 174 L CA 0.122 54.938 54.840 -0.040 0.000 0.821 174 L CB 1.532 43.580 42.059 -0.017 0.000 1.279 174 L HN 0.624 nan 8.230 nan 0.000 0.412 175 D N 3.514 123.895 120.400 -0.031 0.000 3.133 175 D HA -0.185 4.451 4.640 -0.007 0.000 0.239 175 D C -0.960 175.324 176.300 -0.028 0.000 1.136 175 D CA 0.893 54.879 54.000 -0.023 0.000 0.898 175 D CB -0.565 40.226 40.800 -0.016 0.000 0.959 175 D HN 0.548 nan 8.370 nan 0.000 0.415 176 L N 1.409 122.609 121.223 -0.039 0.000 2.426 176 L HA 0.240 4.576 4.340 -0.007 0.000 0.271 176 L C 1.534 178.389 176.870 -0.026 0.000 1.169 176 L CA -0.614 54.196 54.840 -0.049 0.000 0.836 176 L CB 0.295 42.310 42.059 -0.072 0.000 1.112 176 L HN 0.341 nan 8.230 nan 0.000 0.465 177 N N 0.549 119.235 118.700 -0.023 0.000 2.476 177 N HA 0.023 4.759 4.740 -0.007 0.000 0.287 177 N C 0.706 176.232 175.510 0.028 0.000 1.262 177 N CA -0.558 52.503 53.050 0.019 0.000 0.980 177 N CB 0.230 38.731 38.487 0.023 0.000 1.163 177 N HN 0.516 nan 8.380 nan 0.000 0.592 178 Y N -0.573 119.709 120.300 -0.030 0.000 2.165 178 Y HA -0.237 4.310 4.550 -0.006 0.000 0.286 178 Y C 2.339 178.213 175.900 -0.043 0.000 1.155 178 Y CA 2.436 60.520 58.100 -0.028 0.000 1.164 178 Y CB -0.238 38.212 38.460 -0.017 0.000 0.978 178 Y HN 0.860 nan 8.280 nan 0.000 0.513 179 E N 0.362 120.539 120.200 -0.037 0.000 2.047 179 E HA -0.194 4.152 4.350 -0.007 0.000 0.191 179 E C 1.756 178.228 176.600 -0.213 0.000 0.987 179 E CA 2.081 58.402 56.400 -0.132 0.000 0.799 179 E CB -0.602 29.061 29.700 -0.062 0.000 0.752 179 E HN 0.638 nan 8.360 nan 0.000 0.449 180 E N 0.112 120.198 120.200 -0.190 0.000 2.153 180 E HA -0.194 4.151 4.350 -0.007 0.000 0.194 180 E C 1.640 178.132 176.600 -0.178 0.000 0.988 180 E CA 1.294 57.577 56.400 -0.194 0.000 0.811 180 E CB -0.209 29.398 29.700 -0.155 0.000 0.746 180 E HN 0.457 nan 8.360 nan 0.000 0.466 181 D N 0.221 120.507 120.400 -0.191 0.000 2.183 181 D HA -0.083 4.553 4.640 -0.007 0.000 0.203 181 D C 1.998 178.164 176.300 -0.223 0.000 0.969 181 D CA 0.845 54.733 54.000 -0.187 0.000 0.842 181 D CB 0.061 40.757 40.800 -0.175 0.000 0.957 181 D HN -0.091 nan 8.370 nan 0.000 0.484 182 S N -1.370 114.142 115.700 -0.314 0.000 2.428 182 S HA -0.022 4.444 4.470 -0.007 0.000 0.230 182 S C 1.766 176.263 174.600 -0.173 0.000 1.014 182 S CA 1.024 59.050 58.200 -0.289 0.000 0.957 182 S CB -0.055 62.906 63.200 -0.399 0.000 0.784 182 S HN 0.228 nan 8.310 nan 0.000 0.499 183 S N 1.019 116.623 115.700 -0.160 0.000 2.503 183 S HA 0.427 4.893 4.470 -0.007 0.000 0.215 183 S C 0.686 175.230 174.600 -0.094 0.000 1.003 183 S CA 0.111 58.244 58.200 -0.112 0.000 0.910 183 S CB 0.179 63.309 63.200 -0.117 0.000 0.790 183 S HN 0.580 nan 8.310 nan 0.000 0.514 184 A N 2.489 125.244 122.820 -0.109 0.000 2.511 184 A HA 0.167 4.483 4.320 -0.007 0.000 0.242 184 A C 1.121 178.664 177.584 -0.068 0.000 1.069 184 A CA -0.280 51.701 52.037 -0.093 0.000 0.763 184 A CB 0.164 19.099 19.000 -0.108 0.000 1.001 184 A HN 0.560 nan 8.150 nan 0.000 0.498 185 E N 1.453 121.624 120.200 -0.048 0.000 2.385 185 E HA 0.190 4.536 4.350 -0.007 0.000 0.194 185 E C -0.402 176.192 176.600 -0.009 0.000 1.013 185 E CA 0.355 56.744 56.400 -0.019 0.000 0.866 185 E CB 0.057 29.757 29.700 0.001 0.000 0.832 185 E HN 0.259 nan 8.360 nan 0.000 0.500 186 V N 2.594 122.476 119.914 -0.053 0.000 2.612 186 V HA 0.217 4.333 4.120 -0.007 0.000 0.301 186 V C -1.544 174.453 176.094 -0.162 0.000 1.059 186 V CA -0.973 61.266 62.300 -0.103 0.000 0.886 186 V CB 1.791 33.500 31.823 -0.189 0.000 1.007 186 V HN 0.321 nan 8.190 nan 0.000 0.426 187 D N 3.768 124.083 120.400 -0.142 0.000 2.671 187 D HA 0.786 5.422 4.640 -0.007 0.000 0.232 187 D C -0.580 175.642 176.300 -0.130 0.000 1.114 187 D CA -0.753 53.167 54.000 -0.132 0.000 0.858 187 D CB 2.455 43.200 40.800 -0.091 0.000 1.544 187 D HN 0.528 nan 8.370 nan 0.000 0.471 188 M N 1.239 120.768 119.600 -0.118 0.000 2.421 188 M HA 0.412 4.888 4.480 -0.007 0.000 0.287 188 M C -2.118 174.154 176.300 -0.046 0.000 1.183 188 M CA -0.499 54.750 55.300 -0.086 0.000 0.916 188 M CB 2.096 34.622 32.600 -0.124 0.000 1.701 188 M HN 0.517 nan 8.290 nan 0.000 0.470 189 N N 2.542 121.230 118.700 -0.020 0.000 2.392 189 N HA 0.652 5.387 4.740 -0.007 0.000 0.283 189 N C -1.547 173.976 175.510 0.022 0.000 1.003 189 N CA -0.770 52.277 53.050 -0.005 0.000 0.892 189 N CB 2.417 40.899 38.487 -0.009 0.000 1.193 189 N HN 0.274 nan 8.380 nan 0.000 0.487 190 V N 2.817 122.750 119.914 0.031 0.000 2.815 190 V HA 0.590 4.705 4.120 -0.007 0.000 0.314 190 V C -0.253 175.862 176.094 0.034 0.000 1.064 190 V CA -0.720 61.623 62.300 0.072 0.000 0.952 190 V CB 2.021 33.904 31.823 0.101 0.000 1.020 190 V HN 0.546 nan 8.190 nan 0.000 0.439 191 I N 3.450 124.048 120.570 0.046 0.000 2.548 191 I HA 0.536 4.702 4.170 -0.007 0.000 0.287 191 I C -0.641 175.444 176.117 -0.053 0.000 1.103 191 I CA -0.165 61.129 61.300 -0.010 0.000 1.049 191 I CB 1.848 39.848 38.000 0.000 0.000 1.232 191 I HN 0.462 nan 8.210 nan 0.000 0.429 192 M N 3.554 123.074 119.600 -0.134 0.000 2.745 192 M HA 0.551 5.027 4.480 -0.007 0.000 0.290 192 M C -0.268 175.929 176.300 -0.171 0.000 1.262 192 M CA -0.727 54.448 55.300 -0.208 0.000 0.795 192 M CB 2.902 35.277 32.600 -0.375 0.000 1.758 192 M HN 0.609 nan 8.290 nan 0.000 0.461 193 T N -2.342 112.115 114.554 -0.163 0.000 2.950 193 T HA 0.499 4.845 4.350 -0.007 0.000 0.288 193 T C 1.016 175.650 174.700 -0.109 0.000 1.035 193 T CA -0.305 61.717 62.100 -0.131 0.000 1.028 193 T CB 1.464 70.278 68.868 -0.089 0.000 1.109 193 T HN 0.807 nan 8.240 nan 0.000 0.514 194 G N 0.445 109.209 108.800 -0.060 0.000 2.475 194 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.220 194 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.220 194 G C 1.598 176.465 174.900 -0.055 0.000 1.125 194 G CA 1.063 46.134 45.100 -0.048 0.000 0.755 194 G HN 0.840 nan 8.290 nan 0.000 0.565 195 S N 0.056 115.732 115.700 -0.040 0.000 2.595 195 S HA 0.235 4.700 4.470 -0.007 0.000 0.235 195 S C 1.926 176.491 174.600 -0.059 0.000 0.974 195 S CA 1.254 59.432 58.200 -0.035 0.000 0.942 195 S CB -0.616 62.573 63.200 -0.018 0.000 0.766 195 S HN 1.595 nan 8.310 nan 0.000 0.536 196 G N 1.153 109.892 108.800 -0.102 0.000 2.147 196 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.244 196 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.244 196 G C -0.062 174.727 174.900 -0.185 0.000 1.005 196 G CA 0.061 45.071 45.100 -0.150 0.000 0.713 196 G HN 0.531 nan 8.290 nan 0.000 0.515 197 R N -0.684 119.731 120.500 -0.142 0.000 2.474 197 R HA 0.593 4.929 4.340 -0.007 0.000 0.295 197 R C -0.117 176.111 176.300 -0.121 0.000 0.980 197 R CA -0.757 55.304 56.100 -0.065 0.000 0.934 197 R CB 0.772 31.076 30.300 0.007 0.000 1.101 197 R HN 0.091 nan 8.270 nan 0.000 0.469 198 F N 0.429 120.369 119.950 -0.018 0.000 2.429 198 F HA 0.061 4.586 4.527 -0.005 0.000 0.348 198 F C 1.592 177.378 175.800 -0.023 0.000 1.109 198 F CA -0.169 57.819 58.000 -0.020 0.000 1.232 198 F CB 0.674 39.667 39.000 -0.013 0.000 1.157 198 F HN 0.181 nan 8.300 nan 0.000 0.564 199 V N 0.254 120.252 119.914 0.140 0.000 3.151 199 V HA 0.149 4.265 4.120 -0.007 0.000 0.241 199 V C -0.276 175.864 176.094 0.077 0.000 1.173 199 V CA 0.488 62.828 62.300 0.067 0.000 1.154 199 V CB 0.480 32.306 31.823 0.004 0.000 0.898 199 V HN 0.815 nan 8.190 nan 0.000 0.473 200 E N 0.468 120.734 120.200 0.110 0.000 2.431 200 E HA 0.483 4.829 4.350 -0.007 0.000 0.287 200 E C -2.076 174.590 176.600 0.110 0.000 1.032 200 E CA -0.675 55.775 56.400 0.082 0.000 0.839 200 E CB 1.630 31.352 29.700 0.035 0.000 1.218 200 E HN 0.127 nan 8.360 nan 0.000 0.424 201 L N 0.899 122.167 121.223 0.076 0.000 2.434 201 L HA 0.720 5.056 4.340 -0.007 0.000 0.260 201 L C -1.327 175.561 176.870 0.030 0.000 0.983 201 L CA -0.634 54.249 54.840 0.070 0.000 0.820 201 L CB 1.865 43.969 42.059 0.075 0.000 1.361 201 L HN 0.634 nan 8.230 nan 0.000 0.410 202 Q N 0.766 120.582 119.800 0.025 0.000 2.406 202 Q HA 0.705 5.041 4.340 -0.007 0.000 0.244 202 Q C -1.270 174.740 176.000 0.017 0.000 0.884 202 Q CA -0.349 55.467 55.803 0.021 0.000 0.813 202 Q CB 1.866 30.611 28.738 0.012 0.000 1.368 202 Q HN 1.197 nan 8.270 nan 0.000 0.439 203 G N 1.839 110.667 108.800 0.047 0.000 2.388 203 G HA2 0.724 4.680 3.960 -0.007 0.000 0.330 203 G HA3 0.724 4.680 3.960 -0.007 0.000 0.330 203 G C -0.829 174.144 174.900 0.121 0.000 1.142 203 G CA -0.246 44.878 45.100 0.039 0.000 0.908 203 G HN 0.456 nan 8.290 nan 0.000 0.473 204 T N -0.076 114.523 114.554 0.075 0.000 2.916 204 T HA 0.679 5.025 4.350 -0.007 0.000 0.305 204 T C -0.080 174.709 174.700 0.148 0.000 1.119 204 T CA -0.441 61.737 62.100 0.129 0.000 1.008 204 T CB 2.168 71.069 68.868 0.054 0.000 1.129 204 T HN 0.825 nan 8.240 nan 0.000 0.480 205 G N 0.775 109.696 108.800 0.201 0.000 2.478 205 G HA2 0.581 4.537 3.960 -0.007 0.000 0.317 205 G HA3 0.581 4.537 3.960 -0.007 0.000 0.317 205 G C -1.039 173.911 174.900 0.083 0.000 1.259 205 G CA -0.424 44.783 45.100 0.178 0.000 0.933 205 G HN 0.686 nan 8.290 nan 0.000 0.478 206 E N 2.182 122.410 120.200 0.046 0.000 2.046 206 E HA 0.197 4.543 4.350 -0.007 0.000 0.279 206 E C -0.103 176.509 176.600 0.021 0.000 0.989 206 E CA -0.194 56.219 56.400 0.022 0.000 0.798 206 E CB 0.320 30.019 29.700 -0.001 0.000 1.086 206 E HN 0.690 nan 8.360 nan 0.000 0.399 207 E N 1.143 121.356 120.200 0.020 0.000 2.360 207 E HA -0.275 4.071 4.350 -0.007 0.000 0.238 207 E C -1.101 175.513 176.600 0.023 0.000 1.186 207 E CA 0.519 56.929 56.400 0.016 0.000 0.719 207 E CB -0.892 28.814 29.700 0.009 0.000 1.236 207 E HN 0.511 nan 8.360 nan 0.000 0.386 208 A N -0.517 122.325 122.820 0.038 0.000 2.581 208 A HA 0.605 4.921 4.320 -0.007 0.000 0.294 208 A C -0.205 177.432 177.584 0.087 0.000 1.035 208 A CA -0.179 51.889 52.037 0.052 0.000 0.684 208 A CB 1.427 20.459 19.000 0.054 0.000 1.282 208 A HN 0.208 nan 8.150 nan 0.000 0.417 209 T N -1.174 113.426 114.554 0.078 0.000 2.926 209 T HA 0.913 5.259 4.350 -0.007 0.000 0.289 209 T C -0.540 174.251 174.700 0.152 0.000 1.054 209 T CA -0.495 61.636 62.100 0.053 0.000 1.015 209 T CB 1.343 70.169 68.868 -0.070 0.000 1.167 209 T HN 1.700 nan 8.240 nan 0.000 0.526 210 F N -0.485 119.459 119.950 -0.010 0.000 2.569 210 F HA 0.760 5.285 4.527 -0.003 0.000 0.312 210 F C 0.235 176.030 175.800 -0.009 0.000 1.109 210 F CA -1.241 56.754 58.000 -0.009 0.000 0.919 210 F CB 0.935 39.929 39.000 -0.010 0.000 1.211 210 F HN 0.859 nan 8.300 nan 0.000 0.446 211 S N 1.592 117.354 115.700 0.103 0.000 2.634 211 S HA 0.227 4.693 4.470 -0.007 0.000 0.254 211 S C 1.202 175.849 174.600 0.079 0.000 1.299 211 S CA -0.020 58.198 58.200 0.030 0.000 0.974 211 S CB 0.814 64.039 63.200 0.042 0.000 1.001 211 S HN 0.952 nan 8.310 nan 0.000 0.584 212 R N 1.170 121.691 120.500 0.036 0.000 2.119 212 R HA -0.014 4.322 4.340 -0.007 0.000 0.222 212 R C 2.061 178.406 176.300 0.075 0.000 1.088 212 R CA 1.699 57.830 56.100 0.052 0.000 0.984 212 R CB -0.787 29.521 30.300 0.013 0.000 0.884 212 R HN 0.826 nan 8.270 nan 0.000 0.447 213 E N 0.268 120.505 120.200 0.063 0.000 2.204 213 E HA -0.157 4.189 4.350 -0.007 0.000 0.194 213 E C 0.824 177.468 176.600 0.073 0.000 0.989 213 E CA 1.043 57.477 56.400 0.057 0.000 0.824 213 E CB -0.290 29.436 29.700 0.043 0.000 0.756 213 E HN 0.359 nan 8.360 nan 0.000 0.477 214 D N 1.158 121.624 120.400 0.110 0.000 2.103 214 D HA -0.088 4.548 4.640 -0.007 0.000 0.199 214 D C 2.086 178.440 176.300 0.091 0.000 0.978 214 D CA 0.537 54.603 54.000 0.111 0.000 0.829 214 D CB -0.293 40.617 40.800 0.184 0.000 0.981 214 D HN 0.134 nan 8.370 nan 0.000 0.464 215 L N 1.163 122.494 121.223 0.181 0.000 2.083 215 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 215 L C 1.434 178.345 176.870 0.070 0.000 1.083 215 L CA 1.677 56.600 54.840 0.138 0.000 0.752 215 L CB -0.624 41.587 42.059 0.254 0.000 0.899 215 L HN -0.120 nan 8.230 nan 0.000 0.433 216 N N -0.060 118.681 118.700 0.069 0.000 2.166 216 N HA -0.094 4.642 4.740 -0.007 0.000 0.186 216 N C 1.788 177.326 175.510 0.046 0.000 1.019 216 N CA 1.397 54.479 53.050 0.053 0.000 0.856 216 N CB -0.685 37.829 38.487 0.046 0.000 0.993 216 N HN 0.511 nan 8.380 nan 0.000 0.426 217 G N 0.369 109.192 108.800 0.038 0.000 2.402 217 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.216 217 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.216 217 G C 1.478 176.388 174.900 0.017 0.000 1.162 217 G CA 0.361 45.478 45.100 0.029 0.000 0.777 217 G HN 0.195 nan 8.290 nan 0.000 0.539 218 L N -0.054 121.167 121.223 -0.003 0.000 2.017 218 L HA 0.011 4.347 4.340 -0.007 0.000 0.208 218 L C 2.869 179.748 176.870 0.015 0.000 1.073 218 L CA 0.615 55.439 54.840 -0.027 0.000 0.745 218 L CB -0.383 41.619 42.059 -0.094 0.000 0.894 218 L HN 0.161 nan 8.230 nan 0.000 0.432 219 L N -0.578 120.677 121.223 0.052 0.000 2.131 219 L HA -0.127 4.208 4.340 -0.007 0.000 0.210 219 L C 2.610 179.541 176.870 0.101 0.000 1.092 219 L CA 1.152 56.067 54.840 0.125 0.000 0.759 219 L CB -1.030 41.127 42.059 0.164 0.000 0.903 219 L HN 0.336 nan 8.230 nan 0.000 0.435 220 G N -0.072 108.766 108.800 0.063 0.000 2.404 220 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.215 220 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.215 220 G C 1.611 176.525 174.900 0.022 0.000 1.174 220 G CA 0.282 45.408 45.100 0.043 0.000 0.780 220 G HN 0.187 nan 8.290 nan 0.000 0.537 221 L N 0.566 121.800 121.223 0.018 0.000 2.141 221 L HA -0.055 4.281 4.340 -0.007 0.000 0.209 221 L C 3.392 180.260 176.870 -0.003 0.000 1.094 221 L CA 0.952 55.796 54.840 0.006 0.000 0.763 221 L CB -0.379 41.681 42.059 0.001 0.000 0.908 221 L HN 0.349 nan 8.230 nan 0.000 0.437 222 A N 0.160 122.982 122.820 0.003 0.000 1.858 222 A HA -0.239 4.077 4.320 -0.007 0.000 0.216 222 A C 2.082 179.641 177.584 -0.041 0.000 1.190 222 A CA 1.700 53.733 52.037 -0.007 0.000 0.617 222 A CB -0.472 18.546 19.000 0.029 0.000 0.827 222 A HN 0.426 nan 8.150 nan 0.000 0.443 223 E N -0.426 119.744 120.200 -0.050 0.000 2.118 223 E HA -0.235 4.111 4.350 -0.007 0.000 0.195 223 E C 2.092 178.652 176.600 -0.066 0.000 0.992 223 E CA 1.536 57.879 56.400 -0.094 0.000 0.804 223 E CB -0.141 29.511 29.700 -0.079 0.000 0.741 223 E HN 0.698 nan 8.360 nan 0.000 0.458 224 K N 0.463 120.841 120.400 -0.037 0.000 2.002 224 K HA -0.132 4.184 4.320 -0.007 0.000 0.209 224 K C 2.239 178.821 176.600 -0.030 0.000 1.048 224 K CA 1.608 57.878 56.287 -0.028 0.000 0.930 224 K CB -0.338 32.154 32.500 -0.013 0.000 0.714 224 K HN 0.157 nan 8.250 nan 0.000 0.438 225 G N 1.273 110.057 108.800 -0.026 0.000 2.418 225 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.217 225 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.217 225 G C 1.526 176.411 174.900 -0.026 0.000 1.158 225 G CA 0.906 45.993 45.100 -0.022 0.000 0.771 225 G HN 0.306 nan 8.290 nan 0.000 0.545 226 I N 0.100 120.644 120.570 -0.044 0.000 2.493 226 I HA -0.115 4.051 4.170 -0.007 0.000 0.254 226 I C 2.829 178.909 176.117 -0.062 0.000 1.160 226 I CA 0.665 61.932 61.300 -0.055 0.000 1.445 226 I CB 0.009 37.953 38.000 -0.093 0.000 1.086 226 I HN 0.113 nan 8.210 nan 0.000 0.433 227 Q N 0.488 120.247 119.800 -0.068 0.000 2.230 227 Q HA -0.150 4.185 4.340 -0.007 0.000 0.202 227 Q C 1.912 177.878 176.000 -0.056 0.000 0.963 227 Q CA 1.236 56.995 55.803 -0.073 0.000 0.866 227 Q CB -0.028 28.668 28.738 -0.071 0.000 0.931 227 Q HN 0.569 nan 8.270 nan 0.000 0.452 228 E N -0.016 120.163 120.200 -0.035 0.000 2.107 228 E HA -0.049 4.297 4.350 -0.007 0.000 0.191 228 E C 2.072 178.676 176.600 0.007 0.000 0.982 228 E CA 0.335 56.723 56.400 -0.019 0.000 0.809 228 E CB 0.099 29.791 29.700 -0.014 0.000 0.756 228 E HN 0.229 nan 8.360 nan 0.000 0.459 229 L N 0.655 121.891 121.223 0.022 0.000 2.027 229 L HA -0.162 4.174 4.340 -0.007 0.000 0.206 229 L C 2.400 179.325 176.870 0.092 0.000 1.074 229 L CA 0.946 55.842 54.840 0.093 0.000 0.745 229 L CB -0.267 41.847 42.059 0.092 0.000 0.898 229 L HN 0.167 nan 8.230 nan 0.000 0.433 230 I N -0.165 120.402 120.570 -0.004 0.000 2.286 230 I HA -0.301 3.864 4.170 -0.007 0.000 0.248 230 I C 1.950 177.964 176.117 -0.172 0.000 1.115 230 I CA 1.266 62.515 61.300 -0.085 0.000 1.392 230 I CB -0.338 37.574 38.000 -0.147 0.000 1.065 230 I HN 0.259 nan 8.210 nan 0.000 0.418 231 D N 1.029 121.358 120.400 -0.118 0.000 2.104 231 D HA -0.180 4.455 4.640 -0.007 0.000 0.194 231 D C 2.192 178.465 176.300 -0.045 0.000 0.994 231 D CA 1.290 55.220 54.000 -0.116 0.000 0.830 231 D CB -0.050 40.709 40.800 -0.068 0.000 0.959 231 D HN 0.214 nan 8.370 nan 0.000 0.452 232 K N 0.088 120.522 120.400 0.057 0.000 2.147 232 K HA -0.118 4.197 4.320 -0.007 0.000 0.205 232 K C 2.184 178.913 176.600 0.215 0.000 1.049 232 K CA 0.823 57.218 56.287 0.180 0.000 0.936 232 K CB -0.056 32.621 32.500 0.296 0.000 0.722 232 K HN 0.243 nan 8.250 nan 0.000 0.446 233 Q N 0.638 120.514 119.800 0.127 0.000 2.170 233 Q HA -0.150 4.186 4.340 -0.007 0.000 0.203 233 Q C 1.823 177.879 176.000 0.093 0.000 0.976 233 Q CA 1.378 57.206 55.803 0.042 0.000 0.858 233 Q CB 0.062 28.907 28.738 0.178 0.000 0.907 233 Q HN 0.236 nan 8.270 nan 0.000 0.433 234 K N 0.644 120.991 120.400 -0.088 0.000 2.031 234 K HA -0.167 4.149 4.320 -0.007 0.000 0.205 234 K C 1.999 178.605 176.600 0.009 0.000 1.049 234 K CA 1.481 57.700 56.287 -0.114 0.000 0.939 234 K CB 0.045 32.340 32.500 -0.341 0.000 0.717 234 K HN 0.305 nan 8.250 nan 0.000 0.438 235 E N 0.437 120.644 120.200 0.011 0.000 2.153 235 E HA -0.144 4.202 4.350 -0.007 0.000 0.194 235 E C 1.759 178.399 176.600 0.066 0.000 0.988 235 E CA 1.127 57.549 56.400 0.037 0.000 0.811 235 E CB -0.147 29.576 29.700 0.038 0.000 0.746 235 E HN -0.024 nan 8.360 nan 0.000 0.466 236 V N 0.700 120.670 119.914 0.093 0.000 2.379 236 V HA -0.156 3.960 4.120 -0.007 0.000 0.243 236 V C 2.242 178.374 176.094 0.063 0.000 1.035 236 V CA 1.133 63.493 62.300 0.100 0.000 1.035 236 V CB -0.305 31.610 31.823 0.153 0.000 0.673 236 V HN 0.196 nan 8.190 nan 0.000 0.457 237 L N 0.536 121.799 121.223 0.066 0.000 1.961 237 L HA 0.106 4.442 4.340 -0.007 0.000 0.210 237 L C 1.880 178.789 176.870 0.065 0.000 1.072 237 L CA 2.369 57.247 54.840 0.063 0.000 0.749 237 L CB -1.314 40.832 42.059 0.146 0.000 0.889 237 L HN 0.475 nan 8.230 nan 0.000 0.432 238 G N -0.871 107.984 108.800 0.091 0.000 2.702 238 G HA2 -0.528 3.428 3.960 -0.007 0.000 0.342 238 G HA3 -0.528 3.428 3.960 -0.007 0.000 0.342 238 G C 1.149 176.080 174.900 0.052 0.000 1.258 238 G CA 0.696 45.837 45.100 0.069 0.000 0.990 238 G HN 0.442 nan 8.290 nan 0.000 0.548 239 D N 1.139 121.559 120.400 0.034 0.000 2.311 239 D HA -0.099 4.537 4.640 -0.007 0.000 0.212 239 D C 2.613 178.919 176.300 0.011 0.000 0.972 239 D CA 1.727 55.740 54.000 0.022 0.000 0.887 239 D CB -0.338 40.473 40.800 0.017 0.000 0.915 239 D HN 0.518 nan 8.370 nan 0.000 0.497 240 S N -0.527 115.176 115.700 0.006 0.000 2.650 240 S HA 0.142 4.608 4.470 -0.007 0.000 0.219 240 S C 0.460 175.040 174.600 -0.033 0.000 0.960 240 S CA -0.425 57.766 58.200 -0.016 0.000 0.925 240 S CB 0.281 63.467 63.200 -0.025 0.000 0.775 240 S HN 0.209 nan 8.310 nan 0.000 0.525 241 L N 1.229 122.442 121.223 -0.017 0.000 2.787 241 L HA 0.475 4.810 4.340 -0.007 0.000 0.260 241 L C -2.987 173.886 176.870 0.004 0.000 0.921 241 L CA -1.020 53.800 54.840 -0.033 0.000 0.984 241 L CB 1.955 43.963 42.059 -0.085 0.000 1.519 241 L HN -0.085 nan 8.230 nan 0.000 0.452 242 P HA 0.725 nan 4.420 nan 0.000 0.296 242 P C -1.716 175.600 177.300 0.026 0.000 1.301 242 P CA -0.145 62.967 63.100 0.020 0.000 0.862 242 P CB 2.008 33.713 31.700 0.009 0.000 1.046 243 E N 0.000 120.233 120.200 0.055 0.000 2.725 243 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 243 E CA 0.000 56.440 56.400 0.067 0.000 0.976 243 E CB 0.000 29.755 29.700 0.092 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440