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 2nv1_1_D DATA FIRST_RESID 8 DATA SEQUENCE RVKRGMAEMQ KGGVIMDVIN AEQAKIAEEA GAVAVMALER XXXXXXXXXG DATA SEQUENCE VARMADPTIV EEVMNAVSIP VMAKARIGHI VEARVLEAMG VDYIDESEVL DATA SEQUENCE TPADEEFHLN KNEYTVPFVC GCRDLGEATR RIAEGASMLR TKGEPGTGNI DATA SEQUENCE VEAVRHMRKV NAQVRKVVAM SEDELMTEAK NLGAPYELLL QIKKDGKLPV DATA SEQUENCE VNFAAGGVAT PADAALMMQL GADGVFVGSG IFKSDNPAKF AKAIVEATTH DATA SEQUENCE FTDYKLIAEL SKELG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.318 176.300 0.029 0.000 0.893 8 R CA 0.000 56.116 56.100 0.027 0.000 0.921 8 R CB 0.000 nan 30.300 nan 0.000 0.687 9 V N 2.689 122.618 119.914 0.024 0.000 2.255 9 V HA -0.247 3.873 4.120 0.000 0.000 0.247 9 V C 2.483 178.592 176.094 0.025 0.000 1.051 9 V CA 2.676 64.988 62.300 0.020 0.000 1.018 9 V CB -0.570 31.259 31.823 0.010 0.000 0.641 9 V HN 0.629 nan 8.190 nan 0.000 0.445 10 K N -0.144 120.273 120.400 0.029 0.000 2.020 10 K HA -0.211 4.109 4.320 0.000 0.000 0.212 10 K C 2.367 179.012 176.600 0.075 0.000 1.050 10 K CA 1.899 58.208 56.287 0.037 0.000 0.929 10 K CB -0.299 32.235 32.500 0.058 0.000 0.714 10 K HN 0.398 nan 8.250 nan 0.000 0.443 11 R N -0.276 120.267 120.500 0.071 0.000 2.090 11 R HA -0.049 4.291 4.340 0.000 0.000 0.228 11 R C 2.542 178.885 176.300 0.073 0.000 1.110 11 R CA 1.157 57.303 56.100 0.076 0.000 0.973 11 R CB -0.452 29.883 30.300 0.057 0.000 0.869 11 R HN 0.335 nan 8.270 nan 0.000 0.440 12 G N 1.230 110.064 108.800 0.058 0.000 2.440 12 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 12 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 12 G C 1.401 176.342 174.900 0.068 0.000 1.154 12 G CA 0.620 45.752 45.100 0.053 0.000 0.767 12 G HN 0.048 nan 8.290 nan 0.000 0.552 13 M N 1.292 120.940 119.600 0.081 0.000 2.067 13 M HA 0.047 4.527 4.480 0.000 0.000 0.260 13 M C 3.072 179.498 176.300 0.209 0.000 1.069 13 M CA 1.320 56.692 55.300 0.120 0.000 1.117 13 M CB -1.539 31.104 32.600 0.072 0.000 1.334 13 M HN 0.305 nan 8.290 nan 0.000 0.407 14 A N -0.081 122.884 122.820 0.241 0.000 1.917 14 A HA -0.239 4.081 4.320 0.000 0.000 0.219 14 A C 2.155 179.759 177.584 0.032 0.000 1.182 14 A CA 2.220 54.349 52.037 0.154 0.000 0.633 14 A CB -0.909 18.172 19.000 0.135 0.000 0.819 14 A HN 0.628 nan 8.150 nan 0.000 0.448 15 E N -0.586 119.653 120.200 0.066 0.000 2.204 15 E HA -0.139 4.211 4.350 0.000 0.000 0.194 15 E C 1.940 178.581 176.600 0.068 0.000 0.989 15 E CA 1.009 57.449 56.400 0.066 0.000 0.824 15 E CB -0.243 29.494 29.700 0.061 0.000 0.756 15 E HN 0.681 nan 8.360 nan 0.000 0.477 16 M N 0.772 120.410 119.600 0.063 0.000 2.260 16 M HA -0.234 4.246 4.480 0.000 0.000 0.261 16 M C 2.083 178.415 176.300 0.054 0.000 1.066 16 M CA 1.647 56.980 55.300 0.056 0.000 1.082 16 M CB -0.325 32.312 32.600 0.061 0.000 1.388 16 M HN 0.223 nan 8.290 nan 0.000 0.419 17 Q N 0.717 120.550 119.800 0.056 0.000 2.451 17 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 17 Q C 0.499 176.620 176.000 0.201 0.000 0.947 17 Q CA 0.213 56.069 55.803 0.089 0.000 0.937 17 Q CB -0.347 28.387 28.738 -0.007 0.000 1.025 17 Q HN 0.347 nan 8.270 nan 0.000 0.511 18 K N 0.820 121.321 120.400 0.168 0.000 2.491 18 K HA 0.062 4.382 4.320 0.000 0.000 0.279 18 K C 0.652 177.247 176.600 -0.008 0.000 1.026 18 K CA 1.238 57.592 56.287 0.112 0.000 1.070 18 K CB -0.094 32.457 32.500 0.086 0.000 0.887 18 K HN 0.406 nan 8.250 nan 0.000 0.481 19 G N 2.213 110.933 108.800 -0.134 0.000 2.195 19 G HA2 -0.198 3.762 3.960 0.000 0.000 0.224 19 G HA3 -0.198 3.762 3.960 0.000 0.000 0.224 19 G C 0.311 175.110 174.900 -0.168 0.000 0.990 19 G CA -0.206 44.812 45.100 -0.136 0.000 0.639 19 G HN 0.960 nan 8.290 nan 0.000 0.514 20 G N -1.213 107.482 108.800 -0.175 0.000 2.705 20 G HA2 0.714 4.674 3.960 0.000 0.000 0.299 20 G HA3 0.714 4.674 3.960 0.000 0.000 0.299 20 G C -0.672 174.123 174.900 -0.175 0.000 1.315 20 G CA -0.061 44.964 45.100 -0.124 0.000 1.045 20 G HN 0.943 nan 8.290 nan 0.000 0.517 21 V N 0.461 120.310 119.914 -0.108 0.000 2.495 21 V HA 0.426 4.546 4.120 0.000 0.000 0.298 21 V C -0.285 175.749 176.094 -0.101 0.000 1.031 21 V CA -0.455 61.775 62.300 -0.117 0.000 0.871 21 V CB 1.383 33.144 31.823 -0.103 0.000 0.988 21 V HN 0.499 nan 8.190 nan 0.000 0.432 22 I N 5.478 125.950 120.570 -0.164 0.000 2.354 22 I HA 0.503 4.673 4.170 0.000 0.000 0.292 22 I C -0.209 175.893 176.117 -0.025 0.000 0.989 22 I CA -0.267 60.928 61.300 -0.175 0.000 1.188 22 I CB 1.598 39.290 38.000 -0.513 0.000 1.342 22 I HN 0.424 nan 8.210 nan 0.000 0.457 23 M N 4.620 124.240 119.600 0.034 0.000 2.383 23 M HA 0.361 4.841 4.480 0.000 0.000 0.325 23 M C -1.111 175.274 176.300 0.142 0.000 1.092 23 M CA -0.911 54.441 55.300 0.086 0.000 0.961 23 M CB 1.756 34.402 32.600 0.077 0.000 1.672 23 M HN 0.362 nan 8.290 nan 0.000 0.438 24 D N 2.814 123.311 120.400 0.161 0.000 2.389 24 D HA 0.379 5.019 4.640 0.000 0.000 0.247 24 D C -0.515 175.884 176.300 0.165 0.000 1.128 24 D CA 0.123 54.211 54.000 0.146 0.000 0.884 24 D CB 1.096 41.972 40.800 0.127 0.000 1.194 24 D HN 0.417 nan 8.370 nan 0.000 0.441 25 V N -0.224 119.737 119.914 0.078 0.000 2.971 25 V HA 0.498 4.618 4.120 0.000 0.000 0.309 25 V C 0.491 176.550 176.094 -0.059 0.000 1.130 25 V CA -0.899 61.386 62.300 -0.024 0.000 0.964 25 V CB 1.782 33.584 31.823 -0.034 0.000 1.029 25 V HN 0.552 nan 8.190 nan 0.000 0.427 26 I N -0.047 120.446 120.570 -0.129 0.000 4.082 26 I HA 0.570 4.740 4.170 0.000 0.000 0.337 26 I C 0.212 176.274 176.117 -0.091 0.000 1.352 26 I CA 0.220 61.469 61.300 -0.086 0.000 1.097 26 I CB 0.065 38.022 38.000 -0.073 0.000 1.048 26 I HN 0.904 nan 8.210 nan 0.000 0.393 27 N N 0.072 118.698 118.700 -0.123 0.000 3.179 27 N HA 0.428 5.168 4.740 0.000 0.000 0.250 27 N C 0.306 175.757 175.510 -0.097 0.000 1.507 27 N CA -0.193 52.798 53.050 -0.098 0.000 0.883 27 N CB 0.918 39.347 38.487 -0.097 0.000 1.435 27 N HN -0.132 nan 8.380 nan 0.000 0.532 28 A N -0.466 122.314 122.820 -0.066 0.000 1.972 28 A HA -0.168 4.152 4.320 0.000 0.000 0.219 28 A C 1.726 179.277 177.584 -0.054 0.000 1.169 28 A CA 1.893 53.901 52.037 -0.048 0.000 0.635 28 A CB -0.902 18.080 19.000 -0.030 0.000 0.810 28 A HN 0.807 nan 8.150 nan 0.000 0.446 29 E N -0.403 119.752 120.200 -0.076 0.000 2.072 29 E HA -0.205 4.145 4.350 0.000 0.000 0.190 29 E C 2.138 178.676 176.600 -0.102 0.000 0.982 29 E CA 1.057 57.419 56.400 -0.065 0.000 0.803 29 E CB -0.162 29.502 29.700 -0.059 0.000 0.755 29 E HN 0.761 nan 8.360 nan 0.000 0.453 30 Q N 0.159 119.801 119.800 -0.264 0.000 2.050 30 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 30 Q C 2.259 178.185 176.000 -0.123 0.000 0.980 30 Q CA 1.351 56.841 55.803 -0.521 0.000 0.840 30 Q CB -0.203 27.908 28.738 -1.046 0.000 0.898 30 Q HN 0.317 nan 8.270 nan 0.000 0.424 31 A N 1.699 124.467 122.820 -0.087 0.000 1.892 31 A HA -0.278 4.042 4.320 0.000 0.000 0.218 31 A C 1.962 179.569 177.584 0.039 0.000 1.188 31 A CA 1.910 53.947 52.037 0.001 0.000 0.631 31 A CB -0.425 18.567 19.000 -0.014 0.000 0.822 31 A HN 0.219 nan 8.150 nan 0.000 0.447 32 K N -0.682 119.733 120.400 0.025 0.000 2.057 32 K HA -0.030 4.290 4.320 0.000 0.000 0.207 32 K C 1.833 178.476 176.600 0.072 0.000 1.049 32 K CA 1.473 57.784 56.287 0.040 0.000 0.931 32 K CB -0.376 32.139 32.500 0.025 0.000 0.714 32 K HN 0.538 nan 8.250 nan 0.000 0.440 33 I N 1.191 121.830 120.570 0.115 0.000 2.208 33 I HA -0.327 3.843 4.170 0.000 0.000 0.245 33 I C 2.513 178.722 176.117 0.154 0.000 1.097 33 I CA 1.248 62.648 61.300 0.168 0.000 1.363 33 I CB -0.397 37.794 38.000 0.318 0.000 1.051 33 I HN 0.178 nan 8.210 nan 0.000 0.413 34 A N 0.280 123.220 122.820 0.200 0.000 1.883 34 A HA -0.295 4.025 4.320 0.000 0.000 0.217 34 A C 2.338 179.961 177.584 0.066 0.000 1.186 34 A CA 2.150 54.269 52.037 0.137 0.000 0.624 34 A CB -0.717 18.380 19.000 0.162 0.000 0.822 34 A HN 0.538 nan 8.150 nan 0.000 0.444 35 E N -0.622 119.614 120.200 0.061 0.000 2.072 35 E HA -0.251 4.099 4.350 0.000 0.000 0.191 35 E C 1.940 178.559 176.600 0.031 0.000 0.985 35 E CA 1.410 57.833 56.400 0.038 0.000 0.801 35 E CB -0.138 29.582 29.700 0.034 0.000 0.750 35 E HN 0.531 nan 8.360 nan 0.000 0.452 36 E N 0.442 120.666 120.200 0.039 0.000 2.153 36 E HA -0.092 4.258 4.350 0.000 0.000 0.194 36 E C 1.576 178.191 176.600 0.026 0.000 0.988 36 E CA 1.272 57.692 56.400 0.033 0.000 0.811 36 E CB -0.252 29.471 29.700 0.040 0.000 0.746 36 E HN 0.352 nan 8.360 nan 0.000 0.466 37 A N -0.710 122.126 122.820 0.026 0.000 2.168 37 A HA 0.277 4.597 4.320 0.000 0.000 0.215 37 A C 1.767 179.352 177.584 0.002 0.000 1.152 37 A CA 1.106 53.149 52.037 0.009 0.000 0.716 37 A CB -0.514 18.481 19.000 -0.009 0.000 0.794 37 A HN 0.503 nan 8.150 nan 0.000 0.465 38 G N -2.302 106.501 108.800 0.006 0.000 2.148 38 G HA2 0.174 4.134 3.960 0.000 0.000 0.203 38 G HA3 0.174 4.134 3.960 0.000 0.000 0.203 38 G C 0.368 175.263 174.900 -0.009 0.000 0.993 38 G CA 0.114 45.214 45.100 0.001 0.000 0.661 38 G HN 1.549 nan 8.290 nan 0.000 0.518 39 A N 0.120 122.935 122.820 -0.009 0.000 2.565 39 A HA 0.545 4.865 4.320 0.000 0.000 0.237 39 A C 1.875 179.452 177.584 -0.012 0.000 1.053 39 A CA 0.940 52.967 52.037 -0.017 0.000 0.755 39 A CB 0.512 19.511 19.000 -0.002 0.000 0.980 39 A HN 1.681 nan 8.150 nan 0.000 0.506 40 V N -0.355 119.545 119.914 -0.023 0.000 3.129 40 V HA 0.490 4.610 4.120 0.000 0.000 0.259 40 V C 0.795 176.876 176.094 -0.022 0.000 1.116 40 V CA 1.252 63.543 62.300 -0.015 0.000 1.127 40 V CB -1.487 30.332 31.823 -0.008 0.000 0.742 40 V HN 1.854 nan 8.190 nan 0.000 0.474 41 A N -0.195 122.603 122.820 -0.037 0.000 2.586 41 A HA 0.781 5.101 4.320 0.000 0.000 0.290 41 A C -0.874 176.705 177.584 -0.008 0.000 1.086 41 A CA 0.023 52.043 52.037 -0.028 0.000 0.665 41 A CB 1.645 20.595 19.000 -0.085 0.000 1.279 41 A HN 1.358 nan 8.150 nan 0.000 0.423 42 V N -1.767 118.161 119.914 0.024 0.000 2.769 42 V HA 0.890 5.010 4.120 0.000 0.000 0.312 42 V C -0.343 175.793 176.094 0.069 0.000 1.061 42 V CA -0.774 61.556 62.300 0.050 0.000 0.931 42 V CB 1.663 33.518 31.823 0.054 0.000 1.010 42 V HN 1.244 nan 8.190 nan 0.000 0.433 43 M N 4.471 124.130 119.600 0.098 0.000 2.061 43 M HA 0.775 5.255 4.480 0.000 0.000 0.346 43 M C 0.075 176.412 176.300 0.061 0.000 1.112 43 M CA -0.436 54.924 55.300 0.100 0.000 1.021 43 M CB 0.308 32.997 32.600 0.149 0.000 1.530 43 M HN 1.168 nan 8.290 nan 0.000 0.437 44 A N 6.651 129.494 122.820 0.038 0.000 2.404 44 A HA 0.604 4.924 4.320 0.000 0.000 0.273 44 A C -0.896 176.694 177.584 0.009 0.000 1.144 44 A CA -0.263 51.783 52.037 0.015 0.000 0.806 44 A CB -0.170 18.833 19.000 0.005 0.000 1.080 44 A HN 0.921 nan 8.150 nan 0.000 0.509 45 L N 1.725 122.951 121.223 0.003 0.000 2.370 45 L HA 0.396 4.736 4.340 0.000 0.000 0.266 45 L C 1.123 177.988 176.870 -0.008 0.000 1.002 45 L CA -0.387 54.454 54.840 0.001 0.000 0.818 45 L CB 2.178 44.245 42.059 0.012 0.000 1.325 45 L HN 1.003 nan 8.230 nan 0.000 0.418 46 E N 1.554 121.749 120.200 -0.009 0.000 2.166 46 E HA 0.117 4.467 4.350 0.000 0.000 0.192 46 E C 0.767 177.365 176.600 -0.004 0.000 0.967 46 E CA 0.894 57.288 56.400 -0.010 0.000 0.840 46 E CB 0.520 30.213 29.700 -0.012 0.000 0.795 46 E HN 0.662 nan 8.360 nan 0.000 0.470 58 V N 1.576 121.495 119.914 0.009 0.000 2.407 58 V HA 0.690 4.810 4.120 0.000 0.000 0.278 58 V C 0.838 176.937 176.094 0.009 0.000 1.037 58 V CA -0.215 62.092 62.300 0.011 0.000 0.900 58 V CB 1.457 33.289 31.823 0.016 0.000 0.983 58 V HN 1.226 nan 8.190 nan 0.000 0.459 59 A N 6.945 129.769 122.820 0.007 0.000 2.269 59 A HA 0.724 5.044 4.320 0.000 0.000 0.302 59 A C 0.246 177.831 177.584 0.002 0.000 1.266 59 A CA -0.510 51.529 52.037 0.003 0.000 0.894 59 A CB 0.273 19.274 19.000 0.002 0.000 1.147 59 A HN 0.895 nan 8.150 nan 0.000 0.537 60 R N 1.836 122.332 120.500 -0.007 0.000 3.006 60 R HA 0.560 4.900 4.340 0.000 0.000 0.235 60 R C 0.144 176.420 176.300 -0.041 0.000 1.362 60 R CA -1.151 54.935 56.100 -0.024 0.000 1.067 60 R CB 0.800 31.084 30.300 -0.027 0.000 1.396 60 R HN 0.811 nan 8.270 nan 0.000 0.504 61 M N 1.562 121.116 119.600 -0.077 0.000 2.219 61 M HA -0.008 4.472 4.480 0.000 0.000 0.340 61 M C -0.166 176.105 176.300 -0.048 0.000 1.135 61 M CA 0.411 55.667 55.300 -0.073 0.000 0.976 61 M CB 0.493 33.025 32.600 -0.114 0.000 1.713 61 M HN 0.767 nan 8.290 nan 0.000 0.457 62 A N 3.922 126.720 122.820 -0.036 0.000 2.483 62 A HA 0.039 4.359 4.320 0.000 0.000 0.238 62 A C -0.083 177.484 177.584 -0.027 0.000 1.070 62 A CA -0.342 51.679 52.037 -0.026 0.000 0.770 62 A CB 0.045 19.032 19.000 -0.021 0.000 1.008 62 A HN 0.869 nan 8.150 nan 0.000 0.497 63 D N 2.015 122.402 120.400 -0.022 0.000 2.581 63 D HA 0.011 4.652 4.640 0.000 0.000 0.238 63 D C -1.439 174.849 176.300 -0.019 0.000 1.145 63 D CA -1.016 52.972 54.000 -0.019 0.000 0.866 63 D CB 0.705 41.495 40.800 -0.015 0.000 1.151 63 D HN 0.145 nan 8.370 nan 0.000 0.500 64 P HA -0.135 nan 4.420 nan 0.000 0.218 64 P C 1.243 178.534 177.300 -0.014 0.000 1.146 64 P CA 1.223 64.313 63.100 -0.017 0.000 0.813 64 P CB 0.166 31.858 31.700 -0.014 0.000 0.778 65 T N -0.619 113.927 114.554 -0.013 0.000 2.699 65 T HA -0.173 4.177 4.350 0.000 0.000 0.268 65 T C 1.729 176.420 174.700 -0.015 0.000 1.036 65 T CA 1.219 63.312 62.100 -0.013 0.000 1.147 65 T CB -0.852 68.009 68.868 -0.012 0.000 0.862 65 T HN 0.130 nan 8.240 nan 0.000 0.446 66 I N 0.628 121.188 120.570 -0.017 0.000 2.202 66 I HA -0.136 4.034 4.170 0.000 0.000 0.242 66 I C 2.466 178.572 176.117 -0.018 0.000 1.091 66 I CA 0.883 62.172 61.300 -0.019 0.000 1.368 66 I CB -0.376 37.612 38.000 -0.020 0.000 1.058 66 I HN 0.091 nan 8.210 nan 0.000 0.410 67 V N 0.541 120.446 119.914 -0.016 0.000 2.407 67 V HA -0.283 3.837 4.120 0.000 0.000 0.248 67 V C 2.319 178.406 176.094 -0.012 0.000 1.055 67 V CA 1.856 64.148 62.300 -0.013 0.000 1.049 67 V CB -0.700 31.114 31.823 -0.015 0.000 0.662 67 V HN 0.421 nan 8.190 nan 0.000 0.455 68 E N -0.109 120.084 120.200 -0.012 0.000 2.051 68 E HA -0.268 4.082 4.350 0.000 0.000 0.192 68 E C 2.337 178.930 176.600 -0.010 0.000 0.991 68 E CA 1.452 57.846 56.400 -0.011 0.000 0.799 68 E CB -0.146 29.548 29.700 -0.010 0.000 0.748 68 E HN 0.715 nan 8.360 nan 0.000 0.449 69 E N 0.394 120.586 120.200 -0.013 0.000 2.085 69 E HA -0.206 4.144 4.350 0.000 0.000 0.194 69 E C 2.029 178.620 176.600 -0.015 0.000 0.994 69 E CA 1.392 57.783 56.400 -0.015 0.000 0.801 69 E CB 0.141 29.829 29.700 -0.019 0.000 0.743 69 E HN 0.074 nan 8.360 nan 0.000 0.453 70 V N 0.986 120.891 119.914 -0.015 0.000 2.358 70 V HA -0.263 3.857 4.120 0.000 0.000 0.246 70 V C 2.479 178.571 176.094 -0.003 0.000 1.047 70 V CA 1.924 64.217 62.300 -0.011 0.000 1.035 70 V CB -0.430 31.388 31.823 -0.009 0.000 0.658 70 V HN 0.375 nan 8.190 nan 0.000 0.452 71 M N 0.067 119.665 119.600 -0.003 0.000 2.213 71 M HA -0.187 4.293 4.480 0.000 0.000 0.263 71 M C 1.830 178.130 176.300 -0.000 0.000 1.062 71 M CA 1.850 57.151 55.300 0.000 0.000 1.105 71 M CB -0.630 31.968 32.600 -0.003 0.000 1.385 71 M HN 0.441 nan 8.290 nan 0.000 0.417 72 N N -0.058 118.640 118.700 -0.003 0.000 2.494 72 N HA 0.010 4.750 4.740 0.000 0.000 0.182 72 N C 1.397 176.906 175.510 -0.002 0.000 1.076 72 N CA 0.598 53.647 53.050 -0.003 0.000 0.908 72 N CB 0.061 38.545 38.487 -0.005 0.000 0.967 72 N HN 0.287 nan 8.380 nan 0.000 0.449 73 A N 0.368 123.187 122.820 -0.002 0.000 2.095 73 A HA 0.186 4.506 4.320 0.000 0.000 0.212 73 A C 0.702 178.289 177.584 0.005 0.000 1.162 73 A CA 0.244 52.280 52.037 -0.001 0.000 0.753 73 A CB 0.184 19.179 19.000 -0.007 0.000 0.840 73 A HN 0.094 nan 8.150 nan 0.000 0.468 74 V N -4.716 115.203 119.914 0.008 0.000 3.159 74 V HA 0.656 4.776 4.120 0.000 0.000 0.308 74 V C 0.277 176.379 176.094 0.014 0.000 1.190 74 V CA -0.046 62.262 62.300 0.013 0.000 1.037 74 V CB 1.504 33.338 31.823 0.019 0.000 1.060 74 V HN -0.046 nan 8.190 nan 0.000 0.437 75 S N 1.371 117.080 115.700 0.016 0.000 2.524 75 S HA 0.377 4.847 4.470 0.000 0.000 0.215 75 S C 0.697 175.309 174.600 0.021 0.000 0.986 75 S CA 0.245 58.454 58.200 0.016 0.000 0.911 75 S CB -0.434 62.774 63.200 0.014 0.000 0.805 75 S HN 0.805 nan 8.310 nan 0.000 0.501 76 I N 0.003 120.588 120.570 0.024 0.000 2.886 76 I HA 0.456 4.626 4.170 0.000 0.000 0.299 76 I C -2.882 173.260 176.117 0.042 0.000 1.044 76 I CA -2.707 58.611 61.300 0.031 0.000 1.310 76 I CB -0.196 37.819 38.000 0.025 0.000 1.441 76 I HN -0.222 nan 8.210 nan 0.000 0.578 77 P HA 0.100 nan 4.420 nan 0.000 0.267 77 P C -0.879 176.476 177.300 0.092 0.000 1.200 77 P CA -0.044 63.119 63.100 0.106 0.000 0.772 77 P CB 0.649 32.472 31.700 0.205 0.000 0.855 78 V N 4.304 124.275 119.914 0.095 0.000 2.448 78 V HA 0.415 4.535 4.120 0.000 0.000 0.295 78 V C 0.220 176.376 176.094 0.103 0.000 1.025 78 V CA -0.360 61.984 62.300 0.073 0.000 0.859 78 V CB 1.368 33.212 31.823 0.036 0.000 0.988 78 V HN 0.482 nan 8.190 nan 0.000 0.431 79 M N 3.523 123.183 119.600 0.099 0.000 2.644 79 M HA 0.914 5.394 4.480 0.000 0.000 0.316 79 M C -0.232 176.096 176.300 0.046 0.000 1.200 79 M CA -0.593 54.769 55.300 0.103 0.000 0.944 79 M CB 2.241 34.914 32.600 0.122 0.000 1.691 79 M HN 0.711 nan 8.290 nan 0.000 0.471 80 A N 1.192 124.019 122.820 0.013 0.000 2.587 80 A HA 0.726 5.046 4.320 0.000 0.000 0.293 80 A C -1.508 176.059 177.584 -0.028 0.000 1.087 80 A CA -0.967 51.065 52.037 -0.010 0.000 0.692 80 A CB 1.767 20.754 19.000 -0.022 0.000 1.291 80 A HN 0.793 nan 8.150 nan 0.000 0.407 81 K N 0.344 120.729 120.400 -0.025 0.000 2.138 81 K HA 0.713 5.033 4.320 0.000 0.000 0.263 81 K C -0.428 176.158 176.600 -0.023 0.000 0.965 81 K CA -0.343 55.929 56.287 -0.025 0.000 0.868 81 K CB 2.174 34.660 32.500 -0.023 0.000 1.083 81 K HN 0.862 nan 8.250 nan 0.000 0.443 82 A N 2.832 125.652 122.820 -0.001 0.000 2.386 82 A HA 0.433 4.753 4.320 0.000 0.000 0.311 82 A C -0.499 177.108 177.584 0.039 0.000 1.068 82 A CA -0.879 51.166 52.037 0.013 0.000 0.743 82 A CB 0.834 19.869 19.000 0.057 0.000 1.258 82 A HN 0.747 nan 8.150 nan 0.000 0.429 83 R N 0.952 121.475 120.500 0.038 0.000 2.638 83 R HA 0.077 4.417 4.340 0.000 0.000 0.268 83 R C -0.286 176.059 176.300 0.075 0.000 1.006 83 R CA 0.280 56.419 56.100 0.064 0.000 1.088 83 R CB 0.125 30.492 30.300 0.112 0.000 0.950 83 R HN 0.653 nan 8.270 nan 0.000 0.419 84 I N 2.106 122.680 120.570 0.007 0.000 2.821 84 I HA -0.173 3.997 4.170 0.000 0.000 0.294 84 I C 1.508 177.597 176.117 -0.047 0.000 1.210 84 I CA 1.431 62.687 61.300 -0.073 0.000 1.430 84 I CB 0.302 38.169 38.000 -0.221 0.000 1.356 84 I HN 1.002 nan 8.210 nan 0.000 0.563 85 G N 4.378 113.162 108.800 -0.027 0.000 2.168 85 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 85 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 85 G C 0.433 175.370 174.900 0.062 0.000 0.977 85 G CA -0.066 45.045 45.100 0.020 0.000 0.659 85 G HN 0.788 nan 8.290 nan 0.000 0.533 86 H N 0.810 119.903 119.070 0.038 0.000 2.914 86 H HA 0.428 4.984 4.556 -0.000 0.000 0.264 86 H C 1.863 177.252 175.328 0.101 0.000 1.433 86 H CA -0.237 55.846 56.048 0.058 0.000 1.342 86 H CB -0.340 29.448 29.762 0.044 0.000 1.582 86 H HN 0.320 nan 8.280 nan 0.000 0.525 87 I N 3.141 123.853 120.570 0.237 0.000 2.163 87 I HA -0.305 3.866 4.170 0.000 0.000 0.243 87 I C 2.109 178.428 176.117 0.337 0.000 1.085 87 I CA 0.924 62.394 61.300 0.283 0.000 1.347 87 I CB 0.009 38.108 38.000 0.165 0.000 1.044 87 I HN 0.340 nan 8.210 nan 0.000 0.408 88 V N 0.337 120.463 119.914 0.352 0.000 2.453 88 V HA -0.204 3.916 4.120 0.000 0.000 0.247 88 V C 2.314 178.531 176.094 0.205 0.000 1.048 88 V CA 1.579 64.042 62.300 0.272 0.000 1.049 88 V CB -0.612 31.350 31.823 0.232 0.000 0.672 88 V HN 0.404 nan 8.190 nan 0.000 0.457 89 E N 0.506 120.793 120.200 0.146 0.000 2.085 89 E HA -0.237 4.113 4.350 0.000 0.000 0.194 89 E C 2.354 178.988 176.600 0.057 0.000 0.994 89 E CA 1.434 57.779 56.400 -0.091 0.000 0.801 89 E CB -0.306 29.174 29.700 -0.367 0.000 0.743 89 E HN 0.604 nan 8.360 nan 0.000 0.453 90 A N 1.494 124.420 122.820 0.177 0.000 1.877 90 A HA -0.174 4.146 4.320 0.000 0.000 0.216 90 A C 2.067 179.838 177.584 0.312 0.000 1.186 90 A CA 1.115 53.289 52.037 0.229 0.000 0.620 90 A CB -0.286 18.901 19.000 0.311 0.000 0.822 90 A HN 0.031 nan 8.150 nan 0.000 0.443 91 R N -0.417 120.302 120.500 0.364 0.000 2.115 91 R HA -0.053 4.287 4.340 0.000 0.000 0.230 91 R C 2.102 178.478 176.300 0.127 0.000 1.111 91 R CA 1.254 57.504 56.100 0.250 0.000 0.976 91 R CB -1.182 29.206 30.300 0.146 0.000 0.870 91 R HN 0.442 nan 8.270 nan 0.000 0.445 92 V N 1.689 121.659 119.914 0.093 0.000 2.261 92 V HA -0.229 3.891 4.120 0.000 0.000 0.246 92 V C 2.557 178.666 176.094 0.026 0.000 1.047 92 V CA 1.594 63.920 62.300 0.042 0.000 1.015 92 V CB -0.507 31.327 31.823 0.019 0.000 0.642 92 V HN 0.193 nan 8.190 nan 0.000 0.446 93 L N -0.129 121.104 121.223 0.017 0.000 2.043 93 L HA -0.277 4.063 4.340 0.000 0.000 0.212 93 L C 2.620 179.479 176.870 -0.017 0.000 1.075 93 L CA 2.266 57.096 54.840 -0.015 0.000 0.752 93 L CB -0.662 41.369 42.059 -0.047 0.000 0.891 93 L HN 0.475 nan 8.230 nan 0.000 0.432 94 E N 0.299 120.509 120.200 0.017 0.000 2.058 94 E HA -0.273 4.077 4.350 0.000 0.000 0.194 94 E C 2.195 178.804 176.600 0.016 0.000 0.997 94 E CA 1.343 57.760 56.400 0.028 0.000 0.801 94 E CB -0.033 29.749 29.700 0.137 0.000 0.746 94 E HN 0.477 nan 8.360 nan 0.000 0.450 95 A N 0.591 123.426 122.820 0.025 0.000 1.972 95 A HA -0.133 4.187 4.320 0.000 0.000 0.219 95 A C 2.104 179.687 177.584 -0.001 0.000 1.169 95 A CA 1.407 53.450 52.037 0.011 0.000 0.635 95 A CB -0.421 18.588 19.000 0.014 0.000 0.810 95 A HN 0.315 nan 8.150 nan 0.000 0.446 96 M N -1.457 118.140 119.600 -0.005 0.000 2.557 96 M HA 0.108 4.588 4.480 0.000 0.000 0.259 96 M C 1.316 177.606 176.300 -0.018 0.000 1.086 96 M CA 0.980 56.273 55.300 -0.011 0.000 1.096 96 M CB 0.108 32.700 32.600 -0.013 0.000 1.424 96 M HN 0.642 nan 8.290 nan 0.000 0.488 97 G N 1.203 109.988 108.800 -0.025 0.000 2.130 97 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 97 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 97 G C 0.074 174.947 174.900 -0.047 0.000 0.999 97 G CA 0.006 45.085 45.100 -0.034 0.000 0.686 97 G HN 0.491 nan 8.290 nan 0.000 0.515 98 V N -2.431 117.450 119.914 -0.055 0.000 2.963 98 V HA 0.442 4.562 4.120 0.000 0.000 0.306 98 V C 1.212 177.243 176.094 -0.105 0.000 1.077 98 V CA 0.622 62.887 62.300 -0.058 0.000 1.124 98 V CB 1.098 32.886 31.823 -0.058 0.000 0.987 98 V HN 0.143 nan 8.190 nan 0.000 0.487 99 D N 0.946 121.293 120.400 -0.088 0.000 2.249 99 D HA 0.090 4.730 4.640 0.000 0.000 0.205 99 D C -0.369 175.590 176.300 -0.569 0.000 0.962 99 D CA 1.707 55.564 54.000 -0.238 0.000 0.860 99 D CB 0.196 40.956 40.800 -0.067 0.000 0.955 99 D HN 0.720 nan 8.370 nan 0.000 0.505 100 Y N -0.639 119.592 120.300 -0.116 0.000 2.519 100 Y HA 0.401 4.951 4.550 0.000 0.000 0.336 100 Y C -0.382 175.373 175.900 -0.242 0.000 1.089 100 Y CA -0.819 57.178 58.100 -0.171 0.000 1.025 100 Y CB 1.690 40.089 38.460 -0.102 0.000 1.318 100 Y HN -0.327 nan 8.280 nan 0.000 0.452 101 I N 2.445 122.830 120.570 -0.308 0.000 2.377 101 I HA 0.254 4.424 4.170 0.000 0.000 0.293 101 I C -0.758 175.255 176.117 -0.174 0.000 0.987 101 I CA -0.666 60.412 61.300 -0.371 0.000 1.185 101 I CB 1.360 38.893 38.000 -0.779 0.000 1.341 101 I HN 0.530 nan 8.210 nan 0.000 0.455 102 D N 6.575 126.943 120.400 -0.053 0.000 2.396 102 D HA 0.035 4.675 4.640 0.000 0.000 0.225 102 D C -0.159 176.172 176.300 0.053 0.000 1.121 102 D CA -0.238 53.762 54.000 -0.000 0.000 0.853 102 D CB 0.883 41.645 40.800 -0.065 0.000 1.043 102 D HN 0.501 nan 8.370 nan 0.000 0.500 103 E N 2.906 123.202 120.200 0.159 0.000 1.944 103 E HA 0.119 4.469 4.350 0.000 0.000 0.272 103 E C -1.008 175.637 176.600 0.075 0.000 1.195 103 E CA -0.207 56.287 56.400 0.155 0.000 0.926 103 E CB 0.250 30.071 29.700 0.203 0.000 1.051 103 E HN 0.155 nan 8.360 nan 0.000 0.404 104 S N 3.748 119.467 115.700 0.031 0.000 2.456 104 S HA 0.056 4.526 4.470 0.000 0.000 0.316 104 S C 0.905 175.501 174.600 -0.007 0.000 1.089 104 S CA -0.793 57.404 58.200 -0.005 0.000 1.101 104 S CB 1.196 64.377 63.200 -0.032 0.000 0.995 104 S HN 0.667 nan 8.310 nan 0.000 0.468 105 E N 4.604 124.800 120.200 -0.007 0.000 2.472 105 E HA -0.061 4.289 4.350 0.000 0.000 0.200 105 E C 1.141 177.734 176.600 -0.011 0.000 1.046 105 E CA 0.813 57.208 56.400 -0.009 0.000 0.871 105 E CB -0.325 29.375 29.700 0.000 0.000 0.806 105 E HN 0.497 nan 8.360 nan 0.000 0.533 106 V N 1.377 121.281 119.914 -0.016 0.000 2.719 106 V HA -0.035 4.085 4.120 0.000 0.000 0.252 106 V C 1.769 177.859 176.094 -0.008 0.000 1.065 106 V CA 0.687 62.980 62.300 -0.012 0.000 1.086 106 V CB -0.436 31.376 31.823 -0.019 0.000 0.700 106 V HN 0.174 nan 8.190 nan 0.000 0.467 107 L N -0.057 121.161 121.223 -0.008 0.000 2.475 107 L HA 0.238 4.578 4.340 0.000 0.000 0.253 107 L C 0.627 177.497 176.870 -0.000 0.000 1.198 107 L CA -0.125 54.714 54.840 -0.003 0.000 0.814 107 L CB 0.230 42.288 42.059 -0.002 0.000 1.134 107 L HN 0.065 nan 8.230 nan 0.000 0.478 108 T N 1.810 116.367 114.554 0.006 0.000 2.779 108 T HA 0.187 4.537 4.350 0.000 0.000 0.296 108 T C -2.299 172.407 174.700 0.009 0.000 0.938 108 T CA -0.915 61.189 62.100 0.006 0.000 1.119 108 T CB 0.555 69.430 68.868 0.012 0.000 0.891 108 T HN 0.302 nan 8.240 nan 0.000 0.526 109 P HA 0.153 nan 4.420 nan 0.000 0.265 109 P C 0.154 177.450 177.300 -0.006 0.000 1.193 109 P CA -0.102 62.983 63.100 -0.025 0.000 0.765 109 P CB 0.497 32.160 31.700 -0.061 0.000 0.823 110 A N 2.524 125.350 122.820 0.011 0.000 2.081 110 A HA 0.037 4.357 4.320 0.000 0.000 0.214 110 A C 0.690 178.254 177.584 -0.034 0.000 1.158 110 A CA 1.044 53.085 52.037 0.006 0.000 0.724 110 A CB -0.109 18.907 19.000 0.027 0.000 0.826 110 A HN 0.490 nan 8.150 nan 0.000 0.463 111 D N -0.796 119.577 120.400 -0.044 0.000 2.575 111 D HA 0.297 4.937 4.640 0.000 0.000 0.250 111 D C -0.401 175.834 176.300 -0.108 0.000 1.279 111 D CA -0.235 53.742 54.000 -0.038 0.000 0.925 111 D CB 1.324 42.139 40.800 0.025 0.000 1.261 111 D HN 0.210 nan 8.370 nan 0.000 0.567 112 E N 1.515 121.645 120.200 -0.117 0.000 2.479 112 E HA 0.058 4.408 4.350 0.000 0.000 0.193 112 E C 0.525 176.993 176.600 -0.221 0.000 1.049 112 E CA 0.364 56.678 56.400 -0.145 0.000 0.870 112 E CB 0.764 30.404 29.700 -0.100 0.000 0.944 112 E HN 0.512 nan 8.360 nan 0.000 0.492 113 E N -0.817 119.177 120.200 -0.343 0.000 2.421 113 E HA 0.118 4.468 4.350 0.000 0.000 0.209 113 E C -0.503 175.576 176.600 -0.868 0.000 0.871 113 E CA 0.131 56.111 56.400 -0.701 0.000 1.064 113 E CB 0.762 29.849 29.700 -1.021 0.000 1.075 113 E HN -0.012 nan 8.360 nan 0.000 0.513 114 F N 0.580 120.520 119.950 -0.017 0.000 2.557 114 F HA 0.375 4.902 4.527 -0.000 0.000 0.316 114 F C 0.015 175.809 175.800 -0.011 0.000 1.141 114 F CA -1.172 56.843 58.000 0.024 0.000 0.922 114 F CB 1.094 40.100 39.000 0.009 0.000 1.194 114 F HN -0.151 nan 8.300 nan 0.000 0.443 115 H N 1.557 120.695 119.070 0.114 0.000 2.597 115 H HA 0.437 4.993 4.556 0.000 0.000 0.370 115 H C -0.022 175.321 175.328 0.025 0.000 1.281 115 H CA -0.328 55.743 56.048 0.038 0.000 1.422 115 H CB 0.577 30.329 29.762 -0.016 0.000 1.524 115 H HN 0.486 nan 8.280 nan 0.000 0.607 116 L N 1.281 122.552 121.223 0.080 0.000 2.483 116 L HA -0.029 4.311 4.340 0.000 0.000 0.276 116 L C 0.787 177.620 176.870 -0.062 0.000 1.213 116 L CA -0.057 54.766 54.840 -0.027 0.000 0.843 116 L CB 0.150 42.072 42.059 -0.228 0.000 1.107 116 L HN 0.600 nan 8.230 nan 0.000 0.487 117 N N 2.068 120.773 118.700 0.008 0.000 2.739 117 N HA 0.041 4.781 4.740 0.000 0.000 0.266 117 N C 0.633 176.159 175.510 0.026 0.000 1.168 117 N CA 0.152 53.209 53.050 0.012 0.000 1.055 117 N CB 0.372 38.886 38.487 0.044 0.000 1.393 117 N HN 0.423 nan 8.380 nan 0.000 0.514 118 K N 0.946 121.218 120.400 -0.214 0.000 2.283 118 K HA 0.002 4.322 4.320 0.000 0.000 0.202 118 K C 1.046 177.655 176.600 0.014 0.000 1.048 118 K CA 0.611 56.648 56.287 -0.417 0.000 0.948 118 K CB 0.208 32.251 32.500 -0.762 0.000 0.742 118 K HN 0.431 nan 8.250 nan 0.000 0.458 119 N N 1.244 119.966 118.700 0.038 0.000 2.364 119 N HA -0.143 4.597 4.740 0.000 0.000 0.183 119 N C 0.937 176.514 175.510 0.112 0.000 1.022 119 N CA 0.976 54.069 53.050 0.072 0.000 0.883 119 N CB 0.090 38.598 38.487 0.034 0.000 0.965 119 N HN 0.253 nan 8.380 nan 0.000 0.438 120 E N -0.189 120.102 120.200 0.152 0.000 2.489 120 E HA 0.039 4.389 4.350 0.000 0.000 0.193 120 E C -0.289 176.313 176.600 0.003 0.000 1.057 120 E CA 0.049 56.480 56.400 0.051 0.000 0.866 120 E CB 0.059 29.744 29.700 -0.024 0.000 0.916 120 E HN 0.367 nan 8.360 nan 0.000 0.500 121 Y N 0.077 120.426 120.300 0.082 0.000 2.496 121 Y HA 0.093 4.643 4.550 0.000 0.000 0.331 121 Y C 1.959 177.927 175.900 0.114 0.000 1.140 121 Y CA -0.343 57.844 58.100 0.146 0.000 1.166 121 Y CB 1.297 39.972 38.460 0.357 0.000 1.249 121 Y HN -0.154 nan 8.280 nan 0.000 0.479 122 T N -2.360 112.330 114.554 0.227 0.000 3.010 122 T HA 0.043 4.393 4.350 0.000 0.000 0.252 122 T C 0.601 175.360 174.700 0.098 0.000 1.047 122 T CA 0.269 62.441 62.100 0.121 0.000 1.140 122 T CB -0.433 68.466 68.868 0.052 0.000 0.885 122 T HN 0.344 nan 8.240 nan 0.000 0.464 123 V N 4.971 124.946 119.914 0.100 0.000 2.637 123 V HA 0.359 4.480 4.120 0.000 0.000 0.296 123 V C -2.274 173.791 176.094 -0.048 0.000 1.046 123 V CA -2.258 60.008 62.300 -0.057 0.000 1.066 123 V CB 0.898 32.632 31.823 -0.149 0.000 0.968 123 V HN 0.314 nan 8.190 nan 0.000 0.483 124 P HA 0.283 nan 4.420 nan 0.000 0.274 124 P C -1.257 176.029 177.300 -0.022 0.000 1.231 124 P CA 0.016 63.123 63.100 0.012 0.000 0.790 124 P CB 0.474 32.161 31.700 -0.021 0.000 0.951 125 F N 0.263 120.243 119.950 0.050 0.000 2.480 125 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 125 F C 0.413 176.251 175.800 0.062 0.000 1.091 125 F CA -0.908 57.113 58.000 0.036 0.000 0.972 125 F CB 1.846 40.819 39.000 -0.046 0.000 1.150 125 F HN 0.015 nan 8.300 nan 0.000 0.467 126 V N 3.001 123.037 119.914 0.204 0.000 2.532 126 V HA 0.670 4.790 4.120 0.000 0.000 0.295 126 V C -0.953 175.198 176.094 0.095 0.000 1.041 126 V CA -0.379 61.982 62.300 0.102 0.000 0.926 126 V CB 1.125 32.960 31.823 0.020 0.000 0.992 126 V HN 0.919 nan 8.190 nan 0.000 0.457 127 C N 4.121 123.449 119.300 0.046 0.000 2.994 127 C HA 0.820 5.280 4.460 0.000 0.000 0.304 127 C C 0.654 175.635 174.990 -0.015 0.000 1.273 127 C CA -0.626 58.407 59.018 0.024 0.000 1.537 127 C CB 1.403 29.152 27.740 0.014 0.000 2.001 127 C HN 1.123 nan 8.230 nan 0.000 0.471 128 G N -0.065 108.723 108.800 -0.021 0.000 2.507 128 G HA2 0.618 4.578 3.960 0.000 0.000 0.271 128 G HA3 0.618 4.578 3.960 0.000 0.000 0.271 128 G C -0.422 174.451 174.900 -0.045 0.000 1.189 128 G CA 0.015 45.094 45.100 -0.033 0.000 0.859 128 G HN 1.432 nan 8.290 nan 0.000 0.542 129 C N -0.290 118.974 119.300 -0.061 0.000 3.285 129 C HA 0.753 5.214 4.460 0.000 0.000 0.325 129 C C 0.538 175.416 174.990 -0.187 0.000 1.304 129 C CA -1.063 57.895 59.018 -0.100 0.000 1.319 129 C CB 1.550 29.253 27.740 -0.062 0.000 1.640 129 C HN 0.827 nan 8.230 nan 0.000 0.477 130 R N 0.583 120.931 120.500 -0.254 0.000 2.419 130 R HA 0.369 4.709 4.340 0.000 0.000 0.235 130 R C -0.762 175.457 176.300 -0.135 0.000 0.899 130 R CA 0.556 56.405 56.100 -0.418 0.000 1.048 130 R CB 0.463 30.452 30.300 -0.519 0.000 1.182 130 R HN 0.973 nan 8.270 nan 0.000 0.544 131 D N -2.225 118.128 120.400 -0.078 0.000 2.710 131 D HA -0.037 4.603 4.640 0.000 0.000 0.276 131 D C 0.029 176.313 176.300 -0.027 0.000 1.267 131 D CA -0.787 53.195 54.000 -0.030 0.000 0.772 131 D CB 0.374 41.158 40.800 -0.026 0.000 1.299 131 D HN -0.199 nan 8.370 nan 0.000 0.421 132 L N 0.838 122.053 121.223 -0.013 0.000 2.217 132 L HA 0.278 4.618 4.340 0.000 0.000 0.211 132 L C 1.981 178.839 176.870 -0.020 0.000 1.107 132 L CA 2.425 57.258 54.840 -0.013 0.000 0.783 132 L CB -0.877 41.178 42.059 -0.006 0.000 0.919 132 L HN 0.741 nan 8.230 nan 0.000 0.442 133 G N -0.920 107.868 108.800 -0.021 0.000 2.433 133 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 133 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 133 G C 1.423 176.298 174.900 -0.042 0.000 1.186 133 G CA 0.713 45.798 45.100 -0.025 0.000 0.779 133 G HN 0.504 nan 8.290 nan 0.000 0.543 134 E N 0.632 120.798 120.200 -0.055 0.000 2.110 134 E HA -0.075 4.275 4.350 0.000 0.000 0.193 134 E C 2.936 179.487 176.600 -0.081 0.000 0.988 134 E CA 0.714 57.066 56.400 -0.081 0.000 0.804 134 E CB -0.193 29.452 29.700 -0.093 0.000 0.745 134 E HN 0.408 nan 8.360 nan 0.000 0.458 135 A N 1.386 124.173 122.820 -0.056 0.000 1.877 135 A HA -0.209 4.111 4.320 0.000 0.000 0.216 135 A C 2.502 180.061 177.584 -0.042 0.000 1.186 135 A CA 2.338 54.351 52.037 -0.041 0.000 0.620 135 A CB -1.075 17.913 19.000 -0.019 0.000 0.822 135 A HN 0.411 nan 8.150 nan 0.000 0.443 136 T N -2.554 111.977 114.554 -0.037 0.000 2.942 136 T HA -0.046 4.304 4.350 0.000 0.000 0.265 136 T C 1.915 176.590 174.700 -0.041 0.000 1.062 136 T CA 0.990 63.071 62.100 -0.032 0.000 1.139 136 T CB -0.307 68.547 68.868 -0.024 0.000 0.883 136 T HN 0.498 nan 8.240 nan 0.000 0.468 137 R N 0.705 121.171 120.500 -0.057 0.000 2.081 137 R HA 0.089 4.429 4.340 0.000 0.000 0.235 137 R C 2.892 179.128 176.300 -0.107 0.000 1.131 137 R CA 0.978 57.033 56.100 -0.075 0.000 0.960 137 R CB -0.186 30.061 30.300 -0.089 0.000 0.856 137 R HN 0.267 nan 8.270 nan 0.000 0.436 138 R N 0.763 121.185 120.500 -0.130 0.000 2.092 138 R HA -0.049 4.291 4.340 0.000 0.000 0.231 138 R C 2.261 178.512 176.300 -0.081 0.000 1.119 138 R CA 1.132 57.147 56.100 -0.141 0.000 0.970 138 R CB -0.606 29.616 30.300 -0.131 0.000 0.864 138 R HN 0.291 nan 8.270 nan 0.000 0.440 139 I N 0.801 121.341 120.570 -0.050 0.000 2.179 139 I HA -0.250 3.920 4.170 0.000 0.000 0.242 139 I C 2.540 178.642 176.117 -0.025 0.000 1.088 139 I CA 1.485 62.771 61.300 -0.025 0.000 1.357 139 I CB -0.485 37.508 38.000 -0.013 0.000 1.051 139 I HN 0.079 nan 8.210 nan 0.000 0.409 140 A N 0.305 123.107 122.820 -0.030 0.000 1.978 140 A HA -0.228 4.092 4.320 0.000 0.000 0.220 140 A C 2.130 179.699 177.584 -0.025 0.000 1.170 140 A CA 1.679 53.704 52.037 -0.020 0.000 0.636 140 A CB -0.623 18.368 19.000 -0.016 0.000 0.810 140 A HN 0.485 nan 8.150 nan 0.000 0.448 141 E N -1.791 118.380 120.200 -0.047 0.000 2.418 141 E HA 0.175 4.525 4.350 0.000 0.000 0.197 141 E C 1.146 177.703 176.600 -0.072 0.000 1.026 141 E CA 0.411 56.776 56.400 -0.059 0.000 0.862 141 E CB -0.112 29.535 29.700 -0.087 0.000 0.799 141 E HN 0.774 nan 8.360 nan 0.000 0.518 142 G N 0.414 109.183 108.800 -0.053 0.000 2.183 142 G HA2 -0.189 3.771 3.960 0.000 0.000 0.168 142 G HA3 -0.189 3.771 3.960 0.000 0.000 0.168 142 G C 0.272 175.167 174.900 -0.009 0.000 1.008 142 G CA -0.270 44.812 45.100 -0.030 0.000 0.677 142 G HN 0.410 nan 8.290 nan 0.000 0.498 143 A N 0.463 123.271 122.820 -0.020 0.000 2.546 143 A HA 0.628 4.948 4.320 0.000 0.000 0.243 143 A C 1.386 179.016 177.584 0.076 0.000 1.063 143 A CA 1.335 53.399 52.037 0.045 0.000 0.757 143 A CB 0.418 19.429 19.000 0.019 0.000 0.991 143 A HN 0.902 nan 8.150 nan 0.000 0.503 144 S N 1.133 116.911 115.700 0.131 0.000 2.535 144 S HA 0.268 4.738 4.470 0.000 0.000 0.214 144 S C 0.348 175.005 174.600 0.094 0.000 0.980 144 S CA 0.394 58.664 58.200 0.118 0.000 0.907 144 S CB -0.272 63.022 63.200 0.157 0.000 0.790 144 S HN 0.790 nan 8.310 nan 0.000 0.510 145 M N 0.914 120.562 119.600 0.079 0.000 2.471 145 M HA 0.441 4.921 4.480 0.000 0.000 0.284 145 M C -2.429 173.888 176.300 0.029 0.000 1.203 145 M CA -0.513 54.802 55.300 0.024 0.000 0.915 145 M CB 1.365 33.938 32.600 -0.044 0.000 1.734 145 M HN -0.007 nan 8.290 nan 0.000 0.485 146 L N 2.772 124.014 121.223 0.031 0.000 2.333 146 L HA 0.780 5.120 4.340 0.000 0.000 0.263 146 L C -0.751 176.177 176.870 0.098 0.000 1.014 146 L CA -0.890 53.978 54.840 0.047 0.000 0.820 146 L CB 2.510 44.596 42.059 0.045 0.000 1.352 146 L HN 0.800 nan 8.230 nan 0.000 0.421 147 R N -1.401 119.146 120.500 0.078 0.000 2.781 147 R HA 0.615 4.955 4.340 0.000 0.000 0.269 147 R C -0.923 175.428 176.300 0.086 0.000 1.025 147 R CA -0.828 55.352 56.100 0.134 0.000 0.914 147 R CB 1.320 31.661 30.300 0.069 0.000 1.236 147 R HN 0.573 nan 8.270 nan 0.000 0.465 148 T N -1.171 113.461 114.554 0.130 0.000 2.860 148 T HA 0.202 4.552 4.350 0.000 0.000 0.299 148 T C 0.630 175.413 174.700 0.138 0.000 1.045 148 T CA -0.612 61.586 62.100 0.163 0.000 1.071 148 T CB 1.119 70.117 68.868 0.217 0.000 0.985 148 T HN 0.681 nan 8.240 nan 0.000 0.537 149 K N 1.323 121.843 120.400 0.200 0.000 2.243 149 K HA 0.228 4.548 4.320 0.000 0.000 0.201 149 K C 1.645 178.365 176.600 0.199 0.000 1.051 149 K CA 0.521 56.884 56.287 0.127 0.000 0.970 149 K CB -0.742 31.762 32.500 0.008 0.000 0.755 149 K HN 0.983 nan 8.250 nan 0.000 0.465 150 G N 2.188 111.176 108.800 0.313 0.000 2.574 150 G HA2 -0.356 3.604 3.960 0.000 0.000 0.282 150 G HA3 -0.356 3.604 3.960 0.000 0.000 0.282 150 G C -0.443 174.498 174.900 0.069 0.000 1.257 150 G CA 0.270 45.411 45.100 0.068 0.000 0.956 150 G HN 0.388 nan 8.290 nan 0.000 0.560 151 E N 0.773 120.988 120.200 0.025 0.000 2.642 151 E HA 0.447 4.797 4.350 0.000 0.000 0.284 151 E C -2.681 173.932 176.600 0.022 0.000 1.039 151 E CA -1.729 54.686 56.400 0.025 0.000 0.777 151 E CB 1.731 31.433 29.700 0.004 0.000 1.473 151 E HN 0.414 nan 8.360 nan 0.000 0.388 152 P HA 0.191 nan 4.420 nan 0.000 0.274 152 P C 0.657 177.971 177.300 0.023 0.000 1.231 152 P CA 0.491 63.604 63.100 0.022 0.000 0.790 152 P CB 1.024 32.732 31.700 0.013 0.000 0.951 153 G N 1.542 110.359 108.800 0.028 0.000 2.296 153 G HA2 -0.297 3.663 3.960 0.000 0.000 0.282 153 G HA3 -0.297 3.663 3.960 0.000 0.000 0.282 153 G C 0.667 175.584 174.900 0.027 0.000 1.014 153 G CA 1.031 46.150 45.100 0.031 0.000 0.812 153 G HN 0.773 nan 8.290 nan 0.000 0.508 154 T N -4.376 110.193 114.554 0.025 0.000 2.969 154 T HA 0.436 4.786 4.350 0.000 0.000 0.250 154 T C 2.330 177.045 174.700 0.024 0.000 1.021 154 T CA 1.355 63.467 62.100 0.021 0.000 1.003 154 T CB 0.429 69.305 68.868 0.014 0.000 1.040 154 T HN 1.997 nan 8.240 nan 0.000 0.492 155 G N 2.027 110.845 108.800 0.029 0.000 2.166 155 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 155 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 155 G C -0.019 174.894 174.900 0.023 0.000 0.986 155 G CA 0.234 45.355 45.100 0.034 0.000 0.683 155 G HN 0.781 nan 8.290 nan 0.000 0.527 156 N N 0.050 118.758 118.700 0.013 0.000 2.437 156 N HA 0.440 5.180 4.740 0.000 0.000 0.259 156 N C 1.074 176.579 175.510 -0.009 0.000 0.983 156 N CA -0.846 52.205 53.050 0.002 0.000 0.937 156 N CB 0.937 39.423 38.487 -0.003 0.000 1.122 156 N HN 0.005 nan 8.380 nan 0.000 0.499 157 I N 4.473 125.036 120.570 -0.010 0.000 3.176 157 I HA -0.044 4.126 4.170 0.000 0.000 0.275 157 I C 1.761 177.848 176.117 -0.050 0.000 1.298 157 I CA 0.539 61.826 61.300 -0.021 0.000 1.445 157 I CB -0.159 37.834 38.000 -0.011 0.000 1.075 157 I HN 0.485 nan 8.210 nan 0.000 0.482 158 V N 0.377 120.260 119.914 -0.052 0.000 2.407 158 V HA -0.214 3.906 4.120 0.000 0.000 0.248 158 V C 2.333 178.349 176.094 -0.131 0.000 1.055 158 V CA 1.912 64.170 62.300 -0.069 0.000 1.049 158 V CB -0.308 31.486 31.823 -0.047 0.000 0.662 158 V HN 0.412 nan 8.190 nan 0.000 0.455 159 E N 0.135 120.230 120.200 -0.176 0.000 2.112 159 E HA -0.010 4.340 4.350 0.000 0.000 0.190 159 E C 2.280 178.501 176.600 -0.632 0.000 0.979 159 E CA 1.254 57.420 56.400 -0.389 0.000 0.814 159 E CB -0.580 28.955 29.700 -0.275 0.000 0.762 159 E HN 0.648 nan 8.360 nan 0.000 0.460 160 A N 1.248 123.889 122.820 -0.297 0.000 1.908 160 A HA -0.151 4.169 4.320 0.000 0.000 0.218 160 A C 2.611 180.117 177.584 -0.130 0.000 1.181 160 A CA 1.496 53.437 52.037 -0.160 0.000 0.627 160 A CB -0.774 18.200 19.000 -0.044 0.000 0.818 160 A HN 0.125 nan 8.150 nan 0.000 0.445 161 V N 0.101 119.943 119.914 -0.119 0.000 2.287 161 V HA -0.293 3.827 4.120 0.000 0.000 0.248 161 V C 2.689 178.737 176.094 -0.075 0.000 1.053 161 V CA 2.422 64.677 62.300 -0.076 0.000 1.027 161 V CB -0.787 31.000 31.823 -0.059 0.000 0.646 161 V HN 0.674 nan 8.190 nan 0.000 0.447 162 R N -0.824 119.593 120.500 -0.139 0.000 2.081 162 R HA -0.183 4.157 4.340 0.000 0.000 0.235 162 R C 2.281 178.604 176.300 0.037 0.000 1.131 162 R CA 2.158 58.214 56.100 -0.073 0.000 0.960 162 R CB -0.329 29.908 30.300 -0.104 0.000 0.856 162 R HN 0.719 nan 8.270 nan 0.000 0.436 163 H N -1.037 118.036 119.070 0.005 0.000 2.363 163 H HA -0.088 4.468 4.556 0.000 0.000 0.301 163 H C 2.034 177.366 175.328 0.006 0.000 1.074 163 H CA 1.181 57.233 56.048 0.006 0.000 1.354 163 H CB 0.012 29.780 29.762 0.009 0.000 1.397 163 H HN 0.146 nan 8.280 nan 0.000 0.516 164 M N 1.060 120.728 119.600 0.113 0.000 2.099 164 M HA -0.108 4.372 4.480 0.000 0.000 0.262 164 M C 2.051 178.373 176.300 0.037 0.000 1.067 164 M CA 1.489 56.825 55.300 0.060 0.000 1.124 164 M CB -0.068 32.546 32.600 0.023 0.000 1.353 164 M HN -0.013 nan 8.290 nan 0.000 0.410 165 R N -0.316 120.199 120.500 0.026 0.000 2.091 165 R HA -0.186 4.154 4.340 0.000 0.000 0.238 165 R C 2.266 178.583 176.300 0.028 0.000 1.136 165 R CA 1.658 57.769 56.100 0.018 0.000 0.959 165 R CB -0.489 29.816 30.300 0.009 0.000 0.856 165 R HN 0.270 nan 8.270 nan 0.000 0.437 166 K N 0.750 121.178 120.400 0.047 0.000 2.001 166 K HA -0.083 4.237 4.320 0.000 0.000 0.208 166 K C 1.936 178.556 176.600 0.033 0.000 1.048 166 K CA 1.346 57.660 56.287 0.045 0.000 0.932 166 K CB -0.541 31.999 32.500 0.067 0.000 0.715 166 K HN -0.077 nan 8.250 nan 0.000 0.437 167 V N 1.951 121.888 119.914 0.038 0.000 2.287 167 V HA -0.297 3.823 4.120 0.000 0.000 0.248 167 V C 1.960 178.065 176.094 0.018 0.000 1.053 167 V CA 2.237 64.551 62.300 0.025 0.000 1.027 167 V CB -0.746 31.095 31.823 0.030 0.000 0.646 167 V HN 0.390 nan 8.190 nan 0.000 0.447 168 N N 0.410 119.122 118.700 0.019 0.000 2.188 168 N HA -0.084 4.656 4.740 0.000 0.000 0.184 168 N C 1.868 177.384 175.510 0.010 0.000 1.018 168 N CA 1.605 54.662 53.050 0.012 0.000 0.858 168 N CB -0.578 37.913 38.487 0.007 0.000 0.989 168 N HN 0.497 nan 8.380 nan 0.000 0.426 169 A N 1.197 124.024 122.820 0.012 0.000 1.902 169 A HA -0.167 4.153 4.320 0.000 0.000 0.217 169 A C 2.124 179.714 177.584 0.009 0.000 1.181 169 A CA 1.306 53.349 52.037 0.011 0.000 0.623 169 A CB -0.557 18.451 19.000 0.012 0.000 0.818 169 A HN 0.341 nan 8.150 nan 0.000 0.443 170 Q N -0.611 119.195 119.800 0.010 0.000 2.167 170 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 170 Q C 2.084 178.086 176.000 0.004 0.000 0.970 170 Q CA 1.331 57.138 55.803 0.007 0.000 0.855 170 Q CB -0.245 28.497 28.738 0.007 0.000 0.911 170 Q HN 0.503 nan 8.270 nan 0.000 0.438 171 V N 0.904 120.820 119.914 0.003 0.000 2.358 171 V HA -0.248 3.872 4.120 0.000 0.000 0.246 171 V C 2.169 178.263 176.094 0.001 0.000 1.047 171 V CA 1.688 63.988 62.300 0.000 0.000 1.035 171 V CB -0.447 31.378 31.823 0.002 0.000 0.658 171 V HN 0.293 nan 8.190 nan 0.000 0.452 172 R N 0.015 120.517 120.500 0.004 0.000 2.091 172 R HA -0.213 4.127 4.340 0.000 0.000 0.238 172 R C 2.451 178.753 176.300 0.004 0.000 1.136 172 R CA 1.809 57.911 56.100 0.004 0.000 0.959 172 R CB -0.357 29.947 30.300 0.006 0.000 0.856 172 R HN 0.447 nan 8.270 nan 0.000 0.437 173 K N 0.678 121.081 120.400 0.004 0.000 2.026 173 K HA -0.114 4.206 4.320 0.000 0.000 0.208 173 K C 2.011 178.613 176.600 0.003 0.000 1.048 173 K CA 1.289 57.579 56.287 0.005 0.000 0.929 173 K CB 0.013 32.518 32.500 0.007 0.000 0.713 173 K HN -0.016 nan 8.250 nan 0.000 0.439 174 V N 0.922 120.836 119.914 -0.000 0.000 2.287 174 V HA -0.254 3.866 4.120 0.000 0.000 0.248 174 V C 2.323 178.412 176.094 -0.009 0.000 1.053 174 V CA 1.669 63.965 62.300 -0.006 0.000 1.027 174 V CB -0.234 31.580 31.823 -0.015 0.000 0.646 174 V HN 0.177 nan 8.190 nan 0.000 0.447 175 V N 0.038 119.947 119.914 -0.008 0.000 2.407 175 V HA -0.218 3.902 4.120 0.000 0.000 0.248 175 V C 2.504 178.596 176.094 -0.003 0.000 1.055 175 V CA 2.033 64.329 62.300 -0.007 0.000 1.049 175 V CB -0.877 30.944 31.823 -0.004 0.000 0.662 175 V HN 0.577 nan 8.190 nan 0.000 0.455 176 A N 0.050 122.870 122.820 0.001 0.000 2.081 176 A HA 0.209 4.529 4.320 0.000 0.000 0.214 176 A C 1.382 178.970 177.584 0.006 0.000 1.158 176 A CA 0.435 52.474 52.037 0.004 0.000 0.724 176 A CB -0.259 18.744 19.000 0.005 0.000 0.826 176 A HN 0.624 nan 8.150 nan 0.000 0.463 177 M N -0.927 118.677 119.600 0.006 0.000 2.202 177 M HA 0.431 4.911 4.480 0.000 0.000 0.316 177 M C 0.355 176.663 176.300 0.013 0.000 1.138 177 M CA -0.157 55.149 55.300 0.010 0.000 1.151 177 M CB 0.311 32.919 32.600 0.013 0.000 1.422 177 M HN 0.059 nan 8.290 nan 0.000 0.471 178 S N 0.324 116.034 115.700 0.016 0.000 2.549 178 S HA -0.017 4.453 4.470 0.000 0.000 0.286 178 S C 0.935 175.552 174.600 0.028 0.000 1.314 178 S CA -0.027 58.185 58.200 0.020 0.000 1.062 178 S CB 0.382 63.594 63.200 0.019 0.000 0.865 178 S HN 0.946 nan 8.310 nan 0.000 0.498 179 E N 2.438 122.656 120.200 0.029 0.000 2.110 179 E HA -0.208 4.142 4.350 0.000 0.000 0.193 179 E C 1.042 177.685 176.600 0.070 0.000 0.988 179 E CA 1.708 58.133 56.400 0.043 0.000 0.804 179 E CB -0.119 29.604 29.700 0.039 0.000 0.745 179 E HN 0.931 nan 8.360 nan 0.000 0.458 180 D N -0.050 120.382 120.400 0.054 0.000 2.371 180 D HA -0.144 4.496 4.640 0.000 0.000 0.221 180 D C 0.877 177.209 176.300 0.053 0.000 0.986 180 D CA 0.647 54.680 54.000 0.055 0.000 0.899 180 D CB -0.264 40.556 40.800 0.034 0.000 0.902 180 D HN 0.332 nan 8.370 nan 0.000 0.530 181 E N -0.294 119.938 120.200 0.053 0.000 2.479 181 E HA 0.160 4.510 4.350 0.000 0.000 0.193 181 E C 1.789 178.432 176.600 0.073 0.000 1.049 181 E CA -0.261 56.168 56.400 0.049 0.000 0.870 181 E CB 0.262 29.983 29.700 0.034 0.000 0.944 181 E HN 0.286 nan 8.360 nan 0.000 0.492 182 L N 0.408 121.700 121.223 0.115 0.000 2.156 182 L HA -0.105 4.235 4.340 0.000 0.000 0.208 182 L C 2.333 179.354 176.870 0.253 0.000 1.095 182 L CA 0.701 55.636 54.840 0.158 0.000 0.770 182 L CB -0.079 42.076 42.059 0.160 0.000 0.914 182 L HN 0.309 nan 8.230 nan 0.000 0.439 183 M N -0.343 119.407 119.600 0.250 0.000 2.099 183 M HA -0.157 4.323 4.480 0.000 0.000 0.262 183 M C 2.134 178.477 176.300 0.072 0.000 1.067 183 M CA 2.054 57.428 55.300 0.124 0.000 1.124 183 M CB -0.672 31.858 32.600 -0.118 0.000 1.353 183 M HN -0.021 nan 8.290 nan 0.000 0.410 184 T N 0.157 114.739 114.554 0.047 0.000 2.699 184 T HA -0.199 4.151 4.350 0.000 0.000 0.268 184 T C 1.648 176.374 174.700 0.043 0.000 1.036 184 T CA 1.863 63.982 62.100 0.032 0.000 1.147 184 T CB -0.353 68.529 68.868 0.023 0.000 0.862 184 T HN 0.506 nan 8.240 nan 0.000 0.446 185 E N 1.387 121.622 120.200 0.058 0.000 2.051 185 E HA -0.048 4.302 4.350 0.000 0.000 0.192 185 E C 2.239 178.872 176.600 0.056 0.000 0.991 185 E CA 1.406 57.836 56.400 0.050 0.000 0.799 185 E CB -0.586 29.142 29.700 0.047 0.000 0.748 185 E HN 0.434 nan 8.360 nan 0.000 0.449 186 A N 0.877 123.753 122.820 0.094 0.000 1.902 186 A HA -0.223 4.097 4.320 0.000 0.000 0.217 186 A C 2.200 179.824 177.584 0.066 0.000 1.181 186 A CA 1.896 53.994 52.037 0.102 0.000 0.623 186 A CB -0.614 18.513 19.000 0.213 0.000 0.818 186 A HN 0.256 nan 8.150 nan 0.000 0.443 187 K N -0.197 120.236 120.400 0.055 0.000 2.057 187 K HA -0.174 4.146 4.320 0.000 0.000 0.207 187 K C 1.808 178.421 176.600 0.022 0.000 1.049 187 K CA 1.755 58.060 56.287 0.030 0.000 0.931 187 K CB -0.299 32.210 32.500 0.016 0.000 0.714 187 K HN 0.676 nan 8.250 nan 0.000 0.440 188 N N 0.222 118.935 118.700 0.022 0.000 2.188 188 N HA -0.115 4.625 4.740 0.000 0.000 0.184 188 N C 1.713 177.231 175.510 0.013 0.000 1.018 188 N CA 0.878 53.937 53.050 0.015 0.000 0.858 188 N CB 0.011 38.508 38.487 0.016 0.000 0.989 188 N HN 0.117 nan 8.380 nan 0.000 0.426 189 L N -0.181 121.051 121.223 0.016 0.000 2.313 189 L HA 0.082 4.422 4.340 0.000 0.000 0.214 189 L C 1.188 178.061 176.870 0.005 0.000 1.119 189 L CA 0.258 55.104 54.840 0.009 0.000 0.809 189 L CB -0.387 41.678 42.059 0.010 0.000 0.933 189 L HN 0.258 nan 8.230 nan 0.000 0.449 190 G N 0.636 109.442 108.800 0.011 0.000 2.221 190 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 190 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 190 G C 0.185 175.091 174.900 0.009 0.000 1.041 190 G CA 0.194 45.299 45.100 0.009 0.000 0.807 190 G HN 0.519 nan 8.290 nan 0.000 0.502 191 A N 0.064 122.896 122.820 0.020 0.000 2.305 191 A HA 0.815 5.135 4.320 0.000 0.000 0.322 191 A C -1.836 175.773 177.584 0.042 0.000 1.187 191 A CA -1.610 50.437 52.037 0.017 0.000 0.825 191 A CB 1.031 20.038 19.000 0.012 0.000 1.164 191 A HN 0.134 nan 8.150 nan 0.000 0.498 192 P HA -0.007 nan 4.420 nan 0.000 0.262 192 P C 0.242 177.587 177.300 0.076 0.000 1.199 192 P CA 0.259 63.392 63.100 0.056 0.000 0.763 192 P CB 0.150 31.866 31.700 0.027 0.000 0.790 193 Y N 4.672 124.970 120.300 -0.003 0.000 2.114 193 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 193 Y C 1.936 177.836 175.900 0.000 0.000 1.165 193 Y CA 1.925 60.024 58.100 -0.001 0.000 1.148 193 Y CB -0.159 38.300 38.460 -0.000 0.000 0.972 193 Y HN 0.340 nan 8.280 nan 0.000 0.504 194 E N 0.228 120.425 120.200 -0.004 0.000 2.110 194 E HA -0.190 4.160 4.350 0.000 0.000 0.193 194 E C 2.401 178.924 176.600 -0.128 0.000 0.988 194 E CA 1.251 57.598 56.400 -0.089 0.000 0.804 194 E CB -0.544 29.170 29.700 0.025 0.000 0.745 194 E HN 0.553 nan 8.360 nan 0.000 0.458 195 L N 0.359 121.533 121.223 -0.082 0.000 2.046 195 L HA -0.148 4.192 4.340 0.000 0.000 0.208 195 L C 2.578 179.384 176.870 -0.107 0.000 1.077 195 L CA 0.708 55.505 54.840 -0.072 0.000 0.747 195 L CB -0.305 41.730 42.059 -0.040 0.000 0.896 195 L HN 0.139 nan 8.230 nan 0.000 0.432 196 L N -0.853 120.279 121.223 -0.151 0.000 2.046 196 L HA -0.247 4.093 4.340 0.000 0.000 0.208 196 L C 2.565 179.311 176.870 -0.208 0.000 1.077 196 L CA 0.995 55.739 54.840 -0.159 0.000 0.747 196 L CB -0.308 41.654 42.059 -0.162 0.000 0.896 196 L HN 0.282 nan 8.230 nan 0.000 0.432 197 L N -0.075 120.937 121.223 -0.353 0.000 2.046 197 L HA -0.256 4.084 4.340 0.000 0.000 0.208 197 L C 2.500 179.276 176.870 -0.155 0.000 1.077 197 L CA 1.752 56.410 54.840 -0.302 0.000 0.747 197 L CB -0.626 41.183 42.059 -0.417 0.000 0.896 197 L HN 0.225 nan 8.230 nan 0.000 0.432 198 Q N -0.448 119.275 119.800 -0.127 0.000 2.119 198 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 198 Q C 2.153 178.121 176.000 -0.054 0.000 0.972 198 Q CA 1.827 57.587 55.803 -0.071 0.000 0.847 198 Q CB -0.307 28.400 28.738 -0.051 0.000 0.903 198 Q HN 0.613 nan 8.270 nan 0.000 0.433 199 I N 0.245 120.780 120.570 -0.059 0.000 2.163 199 I HA -0.349 3.821 4.170 0.000 0.000 0.243 199 I C 2.365 178.459 176.117 -0.038 0.000 1.085 199 I CA 1.659 62.935 61.300 -0.040 0.000 1.347 199 I CB -0.337 37.639 38.000 -0.040 0.000 1.044 199 I HN 0.230 nan 8.210 nan 0.000 0.408 200 K N 1.304 121.672 120.400 -0.053 0.000 2.032 200 K HA -0.238 4.082 4.320 0.000 0.000 0.209 200 K C 2.120 178.702 176.600 -0.029 0.000 1.048 200 K CA 1.694 57.957 56.287 -0.040 0.000 0.927 200 K CB -0.011 32.459 32.500 -0.051 0.000 0.712 200 K HN 0.173 nan 8.250 nan 0.000 0.441 201 K N 0.069 120.448 120.400 -0.035 0.000 2.057 201 K HA -0.122 4.198 4.320 0.000 0.000 0.207 201 K C 1.587 178.178 176.600 -0.014 0.000 1.049 201 K CA 1.658 57.932 56.287 -0.022 0.000 0.931 201 K CB 0.001 32.486 32.500 -0.024 0.000 0.714 201 K HN 0.224 nan 8.250 nan 0.000 0.440 202 D N -0.974 119.417 120.400 -0.015 0.000 2.289 202 D HA 0.006 4.646 4.640 0.000 0.000 0.207 202 D C 1.124 177.422 176.300 -0.004 0.000 0.966 202 D CA 1.043 55.039 54.000 -0.007 0.000 0.868 202 D CB 0.339 41.136 40.800 -0.006 0.000 0.943 202 D HN 0.393 nan 8.370 nan 0.000 0.514 203 G N 1.019 109.814 108.800 -0.007 0.000 2.162 203 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 203 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 203 G C 0.259 175.159 174.900 -0.000 0.000 0.976 203 G CA 0.875 45.974 45.100 -0.003 0.000 0.655 203 G HN 0.568 nan 8.290 nan 0.000 0.533 204 K N -1.552 118.848 120.400 -0.001 0.000 2.658 204 K HA 0.678 4.998 4.320 0.000 0.000 0.293 204 K C -0.297 176.304 176.600 0.003 0.000 1.026 204 K CA -1.393 54.896 56.287 0.003 0.000 0.871 204 K CB 0.649 33.154 32.500 0.009 0.000 1.524 204 K HN 0.134 nan 8.250 nan 0.000 0.400 205 L N 1.559 122.787 121.223 0.008 0.000 2.467 205 L HA 0.175 4.515 4.340 0.000 0.000 0.270 205 L C -1.234 175.645 176.870 0.015 0.000 1.205 205 L CA -1.474 53.372 54.840 0.010 0.000 0.828 205 L CB 0.371 42.441 42.059 0.019 0.000 1.101 205 L HN 0.697 nan 8.230 nan 0.000 0.479 206 P HA 0.005 nan 4.420 nan 0.000 0.241 206 P C -0.270 177.048 177.300 0.029 0.000 1.191 206 P CA 0.513 63.623 63.100 0.017 0.000 0.771 206 P CB 0.183 31.889 31.700 0.010 0.000 0.929 207 V N -2.968 116.966 119.914 0.035 0.000 3.102 207 V HA 0.620 4.740 4.120 0.000 0.000 0.312 207 V C 0.093 176.224 176.094 0.061 0.000 1.135 207 V CA -1.527 60.800 62.300 0.046 0.000 1.022 207 V CB 1.758 33.607 31.823 0.043 0.000 1.056 207 V HN -0.121 nan 8.190 nan 0.000 0.436 208 V N 0.372 120.333 119.914 0.077 0.000 2.881 208 V HA 0.615 4.735 4.120 0.000 0.000 0.303 208 V C -0.110 176.078 176.094 0.156 0.000 1.070 208 V CA 0.000 62.383 62.300 0.137 0.000 1.074 208 V CB 0.966 32.915 31.823 0.210 0.000 1.012 208 V HN 1.155 nan 8.190 nan 0.000 0.482 209 N N 2.253 121.094 118.700 0.235 0.000 2.504 209 N HA 0.489 5.229 4.740 0.000 0.000 0.280 209 N C -1.561 174.167 175.510 0.363 0.000 1.052 209 N CA -0.491 52.700 53.050 0.235 0.000 0.887 209 N CB 0.987 39.549 38.487 0.125 0.000 1.323 209 N HN 0.604 nan 8.380 nan 0.000 0.509 210 F N 1.367 121.371 119.950 0.089 0.000 2.432 210 F HA 0.689 5.216 4.527 0.000 0.000 0.329 210 F C 0.993 176.876 175.800 0.139 0.000 1.076 210 F CA -1.278 56.782 58.000 0.100 0.000 1.018 210 F CB 1.395 40.496 39.000 0.169 0.000 1.201 210 F HN 0.472 nan 8.300 nan 0.000 0.489 211 A N 1.841 124.786 122.820 0.208 0.000 2.440 211 A HA 0.684 5.004 4.320 0.000 0.000 0.251 211 A C -0.514 177.239 177.584 0.281 0.000 1.089 211 A CA 0.239 52.374 52.037 0.163 0.000 0.779 211 A CB -0.280 18.743 19.000 0.037 0.000 1.022 211 A HN 1.070 nan 8.150 nan 0.000 0.492 212 A N 1.281 124.220 122.820 0.198 0.000 2.517 212 A HA 0.789 5.109 4.320 0.000 0.000 0.297 212 A C 0.085 177.715 177.584 0.076 0.000 1.050 212 A CA 0.159 52.291 52.037 0.158 0.000 0.694 212 A CB 0.815 19.823 19.000 0.014 0.000 1.277 212 A HN 2.810 nan 8.150 nan 0.000 0.400 213 G N 0.374 109.211 108.800 0.061 0.000 3.251 213 G HA2 0.527 4.487 3.960 0.000 0.000 0.680 213 G HA3 0.527 4.487 3.960 0.000 0.000 0.680 213 G C 1.201 176.118 174.900 0.029 0.000 1.129 213 G CA 0.903 46.025 45.100 0.037 0.000 0.994 213 G HN 2.950 nan 8.290 nan 0.000 0.450 214 G N -0.843 107.976 108.800 0.031 0.000 2.176 214 G HA2 0.010 3.970 3.960 0.000 0.000 0.232 214 G HA3 0.010 3.970 3.960 0.000 0.000 0.232 214 G C 0.584 175.501 174.900 0.028 0.000 0.986 214 G CA 0.372 45.486 45.100 0.024 0.000 0.643 214 G HN 1.941 nan 8.290 nan 0.000 0.522 215 V N 1.270 121.204 119.914 0.035 0.000 2.403 215 V HA 0.496 4.616 4.120 0.000 0.000 0.265 215 V C 1.362 177.481 176.094 0.041 0.000 1.034 215 V CA 1.165 63.483 62.300 0.031 0.000 1.036 215 V CB 0.655 32.492 31.823 0.024 0.000 1.032 215 V HN 0.850 nan 8.190 nan 0.000 0.478 216 A N 4.310 127.167 122.820 0.063 0.000 2.055 216 A HA 0.325 4.645 4.320 0.000 0.000 0.205 216 A C 1.136 178.839 177.584 0.198 0.000 1.235 216 A CA 0.801 52.907 52.037 0.114 0.000 0.822 216 A CB 0.341 19.397 19.000 0.094 0.000 0.903 216 A HN 0.735 nan 8.150 nan 0.000 0.473 217 T N -4.823 109.818 114.554 0.146 0.000 2.926 217 T HA 0.551 4.901 4.350 0.000 0.000 0.289 217 T C -2.469 172.319 174.700 0.147 0.000 1.054 217 T CA -1.669 60.541 62.100 0.184 0.000 1.015 217 T CB 1.740 70.672 68.868 0.107 0.000 1.167 217 T HN -0.147 nan 8.240 nan 0.000 0.526 218 P HA -0.048 nan 4.420 nan 0.000 0.216 218 P C 1.698 179.055 177.300 0.095 0.000 1.153 218 P CA 1.769 64.942 63.100 0.121 0.000 0.858 218 P CB -0.296 31.483 31.700 0.130 0.000 0.789 219 A N -0.201 122.675 122.820 0.093 0.000 1.940 219 A HA -0.243 4.077 4.320 0.000 0.000 0.219 219 A C 1.973 179.597 177.584 0.067 0.000 1.176 219 A CA 2.152 54.242 52.037 0.088 0.000 0.631 219 A CB -1.434 17.608 19.000 0.071 0.000 0.814 219 A HN 0.109 nan 8.150 nan 0.000 0.446 220 D N 0.088 120.520 120.400 0.053 0.000 2.117 220 D HA -0.055 4.585 4.640 0.000 0.000 0.197 220 D C 2.271 178.580 176.300 0.014 0.000 0.987 220 D CA 1.547 55.565 54.000 0.030 0.000 0.829 220 D CB -0.494 40.325 40.800 0.032 0.000 0.961 220 D HN 0.428 nan 8.370 nan 0.000 0.460 221 A N 1.135 123.965 122.820 0.017 0.000 1.877 221 A HA -0.068 4.252 4.320 0.000 0.000 0.216 221 A C 2.334 179.899 177.584 -0.030 0.000 1.186 221 A CA 2.419 54.446 52.037 -0.017 0.000 0.620 221 A CB -0.831 18.159 19.000 -0.017 0.000 0.822 221 A HN 0.239 nan 8.150 nan 0.000 0.443 222 A N -0.492 122.350 122.820 0.037 0.000 1.902 222 A HA -0.039 4.281 4.320 0.000 0.000 0.217 222 A C 2.150 179.752 177.584 0.031 0.000 1.181 222 A CA 1.748 53.841 52.037 0.093 0.000 0.623 222 A CB -0.664 18.456 19.000 0.200 0.000 0.818 222 A HN 0.826 nan 8.150 nan 0.000 0.443 223 L N -0.954 120.288 121.223 0.032 0.000 2.042 223 L HA -0.180 4.160 4.340 0.000 0.000 0.210 223 L C 2.251 179.081 176.870 -0.067 0.000 1.076 223 L CA 2.135 56.979 54.840 0.006 0.000 0.749 223 L CB -0.464 41.602 42.059 0.012 0.000 0.893 223 L HN 0.287 nan 8.230 nan 0.000 0.432 224 M N -1.232 118.314 119.600 -0.091 0.000 2.159 224 M HA -0.165 4.316 4.480 0.000 0.000 0.263 224 M C 2.175 178.337 176.300 -0.230 0.000 1.063 224 M CA 1.526 56.751 55.300 -0.125 0.000 1.110 224 M CB -1.139 31.401 32.600 -0.099 0.000 1.374 224 M HN 0.318 nan 8.290 nan 0.000 0.411 225 M N -0.414 118.962 119.600 -0.372 0.000 2.117 225 M HA -0.176 4.304 4.480 0.000 0.000 0.262 225 M C 2.159 178.006 176.300 -0.754 0.000 1.065 225 M CA 1.608 56.467 55.300 -0.736 0.000 1.114 225 M CB -1.558 30.313 32.600 -1.216 0.000 1.361 225 M HN 0.278 nan 8.290 nan 0.000 0.408 226 Q N 0.719 120.240 119.800 -0.466 0.000 2.170 226 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 226 Q C 1.737 177.682 176.000 -0.092 0.000 0.976 226 Q CA 1.326 57.043 55.803 -0.143 0.000 0.858 226 Q CB -0.313 28.456 28.738 0.051 0.000 0.907 226 Q HN 0.574 nan 8.270 nan 0.000 0.433 227 L N -1.563 119.595 121.223 -0.109 0.000 2.599 227 L HA 0.227 4.567 4.340 0.000 0.000 0.230 227 L C 1.102 177.926 176.870 -0.077 0.000 1.141 227 L CA 0.493 55.293 54.840 -0.067 0.000 0.877 227 L CB -0.071 41.957 42.059 -0.052 0.000 1.009 227 L HN 0.499 nan 8.230 nan 0.000 0.447 228 G N -0.436 108.284 108.800 -0.133 0.000 2.168 228 G HA2 -0.173 3.787 3.960 0.000 0.000 0.197 228 G HA3 -0.173 3.787 3.960 0.000 0.000 0.197 228 G C 0.357 175.186 174.900 -0.119 0.000 0.997 228 G CA -0.219 44.815 45.100 -0.110 0.000 0.658 228 G HN 0.430 nan 8.290 nan 0.000 0.513 229 A N 0.189 122.911 122.820 -0.163 0.000 2.483 229 A HA 0.511 4.831 4.320 0.000 0.000 0.238 229 A C 1.109 178.553 177.584 -0.232 0.000 1.070 229 A CA 0.816 52.758 52.037 -0.159 0.000 0.770 229 A CB 0.302 19.193 19.000 -0.183 0.000 1.008 229 A HN 0.184 nan 8.150 nan 0.000 0.497 230 D N 0.446 120.728 120.400 -0.196 0.000 2.349 230 D HA 0.299 4.939 4.640 0.000 0.000 0.215 230 D C 0.849 176.686 176.300 -0.771 0.000 1.016 230 D CA 1.616 55.467 54.000 -0.247 0.000 0.870 230 D CB 0.404 41.248 40.800 0.073 0.000 0.917 230 D HN 0.859 nan 8.370 nan 0.000 0.524 231 G N -0.858 107.243 108.800 -1.167 0.000 2.324 231 G HA2 0.313 4.273 3.960 0.000 0.000 0.293 231 G HA3 0.313 4.273 3.960 0.000 0.000 0.293 231 G C -1.946 172.296 174.900 -1.097 0.000 1.297 231 G CA -0.650 43.477 45.100 -1.621 0.000 0.853 231 G HN -0.044 nan 8.290 nan 0.000 0.535 232 V N 0.121 119.643 119.914 -0.653 0.000 2.686 232 V HA 0.629 4.749 4.120 0.000 0.000 0.306 232 V C -1.069 175.001 176.094 -0.041 0.000 1.065 232 V CA -0.650 61.548 62.300 -0.169 0.000 0.894 232 V CB 1.681 33.417 31.823 -0.145 0.000 1.004 232 V HN 0.611 nan 8.190 nan 0.000 0.424 233 F N 4.194 124.226 119.950 0.137 0.000 2.404 233 F HA 0.687 5.214 4.527 -0.000 0.000 0.345 233 F C 0.329 176.144 175.800 0.025 0.000 1.110 233 F CA -0.493 57.561 58.000 0.090 0.000 1.130 233 F CB 1.754 40.802 39.000 0.080 0.000 1.129 233 F HN 0.372 nan 8.300 nan 0.000 0.500 234 V N 0.308 120.321 119.914 0.164 0.000 2.914 234 V HA 1.004 5.124 4.120 0.000 0.000 0.314 234 V C -0.074 176.066 176.094 0.077 0.000 1.084 234 V CA -0.742 61.598 62.300 0.066 0.000 0.963 234 V CB 1.117 32.904 31.823 -0.060 0.000 1.025 234 V HN 0.836 nan 8.190 nan 0.000 0.432 235 G N 0.800 109.631 108.800 0.053 0.000 2.583 235 G HA2 0.447 4.407 3.960 0.000 0.000 0.280 235 G HA3 0.447 4.407 3.960 0.000 0.000 0.280 235 G C 0.606 175.558 174.900 0.087 0.000 1.376 235 G CA 0.093 45.240 45.100 0.077 0.000 1.043 235 G HN 0.857 nan 8.290 nan 0.000 0.538 236 S N -0.445 115.329 115.700 0.123 0.000 2.515 236 S HA -0.037 4.433 4.470 0.000 0.000 0.231 236 S C 2.445 177.148 174.600 0.173 0.000 0.987 236 S CA 0.972 59.291 58.200 0.198 0.000 0.936 236 S CB -0.308 62.989 63.200 0.162 0.000 0.766 236 S HN 0.807 nan 8.310 nan 0.000 0.528 237 G N 2.261 111.128 108.800 0.112 0.000 2.507 237 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 237 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 237 G C 1.247 176.234 174.900 0.144 0.000 1.119 237 G CA 0.845 46.025 45.100 0.134 0.000 0.751 237 G HN 0.527 nan 8.290 nan 0.000 0.574 238 I N -0.399 120.128 120.570 -0.072 0.000 2.185 238 I HA -0.210 3.960 4.170 0.000 0.000 0.246 238 I C 1.859 177.809 176.117 -0.280 0.000 1.088 238 I CA 1.115 62.205 61.300 -0.350 0.000 1.347 238 I CB -0.197 37.347 38.000 -0.761 0.000 1.041 238 I HN 0.113 nan 8.210 nan 0.000 0.415 239 F N 0.310 120.315 119.950 0.093 0.000 2.732 239 F HA 0.050 4.577 4.527 0.000 0.000 0.303 239 F C 1.702 177.552 175.800 0.083 0.000 1.110 239 F CA 0.260 58.309 58.000 0.081 0.000 1.355 239 F CB -0.204 38.824 39.000 0.047 0.000 1.081 239 F HN -0.140 nan 8.300 nan 0.000 0.565 240 K N -0.239 120.279 120.400 0.198 0.000 2.354 240 K HA 0.123 4.443 4.320 0.000 0.000 0.194 240 K C 0.984 177.644 176.600 0.100 0.000 1.038 240 K CA 0.187 56.558 56.287 0.141 0.000 1.052 240 K CB -0.261 32.310 32.500 0.119 0.000 0.861 240 K HN 0.154 nan 8.250 nan 0.000 0.535 241 S N 0.531 116.295 115.700 0.108 0.000 2.600 241 S HA 0.073 4.543 4.470 0.000 0.000 0.265 241 S C 0.686 175.310 174.600 0.040 0.000 1.325 241 S CA -0.402 57.820 58.200 0.037 0.000 1.002 241 S CB 0.892 64.099 63.200 0.013 0.000 0.921 241 S HN 0.029 nan 8.310 nan 0.000 0.554 242 D N 0.749 121.150 120.400 0.001 0.000 2.158 242 D HA -0.061 4.579 4.640 0.000 0.000 0.197 242 D C 0.389 176.707 176.300 0.031 0.000 0.995 242 D CA 1.573 55.580 54.000 0.011 0.000 0.846 242 D CB -0.215 40.578 40.800 -0.012 0.000 0.941 242 D HN 0.608 nan 8.370 nan 0.000 0.456 243 N N -1.260 117.459 118.700 0.032 0.000 2.725 243 N HA 0.152 4.892 4.740 0.000 0.000 0.248 243 N C -2.328 173.226 175.510 0.072 0.000 1.402 243 N CA -1.602 51.477 53.050 0.048 0.000 0.766 243 N CB 1.367 39.871 38.487 0.029 0.000 1.223 243 N HN -0.236 nan 8.380 nan 0.000 0.515 244 P HA -0.138 nan 4.420 nan 0.000 0.215 244 P C 1.129 178.408 177.300 -0.036 0.000 1.157 244 P CA 1.655 64.747 63.100 -0.013 0.000 0.874 244 P CB 0.314 32.050 31.700 0.060 0.000 0.790 245 A N -0.169 122.673 122.820 0.037 0.000 1.917 245 A HA -0.282 4.038 4.320 0.000 0.000 0.219 245 A C 2.306 179.907 177.584 0.028 0.000 1.182 245 A CA 2.148 54.206 52.037 0.034 0.000 0.633 245 A CB -1.241 17.792 19.000 0.054 0.000 0.819 245 A HN 0.151 nan 8.150 nan 0.000 0.448 246 K N -1.991 118.441 120.400 0.054 0.000 2.062 246 K HA -0.093 4.227 4.320 0.000 0.000 0.205 246 K C 1.874 178.553 176.600 0.131 0.000 1.051 246 K CA 1.237 57.564 56.287 0.068 0.000 0.941 246 K CB -0.290 32.242 32.500 0.054 0.000 0.719 246 K HN 0.375 nan 8.250 nan 0.000 0.440 247 F N 1.869 121.777 119.950 -0.069 0.000 2.146 247 F HA -0.043 4.484 4.527 0.000 0.000 0.298 247 F C 2.050 177.792 175.800 -0.096 0.000 1.096 247 F CA 0.983 58.934 58.000 -0.082 0.000 1.275 247 F CB -0.928 38.008 39.000 -0.106 0.000 1.008 247 F HN 0.079 nan 8.300 nan 0.000 0.480 248 A N 0.112 122.839 122.820 -0.154 0.000 1.883 248 A HA -0.246 4.074 4.320 0.000 0.000 0.217 248 A C 2.351 179.866 177.584 -0.115 0.000 1.186 248 A CA 2.378 54.267 52.037 -0.247 0.000 0.624 248 A CB -1.174 17.696 19.000 -0.218 0.000 0.822 248 A HN 0.281 nan 8.150 nan 0.000 0.444 249 K N -0.512 119.868 120.400 -0.034 0.000 2.057 249 K HA -0.017 4.303 4.320 0.000 0.000 0.207 249 K C 2.327 178.937 176.600 0.016 0.000 1.049 249 K CA 1.541 57.827 56.287 -0.002 0.000 0.931 249 K CB -1.033 31.477 32.500 0.017 0.000 0.714 249 K HN 0.748 nan 8.250 nan 0.000 0.440 250 A N 0.967 123.818 122.820 0.052 0.000 1.908 250 A HA -0.060 4.260 4.320 0.000 0.000 0.218 250 A C 2.162 179.777 177.584 0.053 0.000 1.181 250 A CA 1.764 53.850 52.037 0.083 0.000 0.627 250 A CB -0.477 18.624 19.000 0.168 0.000 0.818 250 A HN 0.468 nan 8.150 nan 0.000 0.445 251 I N -0.216 120.343 120.570 -0.018 0.000 2.252 251 I HA -0.161 4.009 4.170 0.000 0.000 0.245 251 I C 2.514 178.605 176.117 -0.043 0.000 1.102 251 I CA 1.098 62.358 61.300 -0.068 0.000 1.385 251 I CB -1.318 36.553 38.000 -0.216 0.000 1.064 251 I HN 0.139 nan 8.210 nan 0.000 0.414 252 V N 0.956 120.843 119.914 -0.045 0.000 2.295 252 V HA -0.249 3.871 4.120 0.000 0.000 0.246 252 V C 2.447 178.548 176.094 0.011 0.000 1.049 252 V CA 1.706 63.988 62.300 -0.029 0.000 1.024 252 V CB -0.603 31.204 31.823 -0.026 0.000 0.648 252 V HN 0.426 nan 8.190 nan 0.000 0.447 253 E N 0.093 120.321 120.200 0.047 0.000 2.106 253 E HA -0.133 4.217 4.350 0.000 0.000 0.192 253 E C 2.307 178.990 176.600 0.139 0.000 0.984 253 E CA 1.168 57.641 56.400 0.122 0.000 0.806 253 E CB -0.297 29.463 29.700 0.101 0.000 0.750 253 E HN 0.595 nan 8.360 nan 0.000 0.458 254 A N 0.901 123.776 122.820 0.090 0.000 1.930 254 A HA -0.145 4.175 4.320 0.000 0.000 0.217 254 A C 2.333 179.983 177.584 0.110 0.000 1.175 254 A CA 1.659 53.756 52.037 0.101 0.000 0.627 254 A CB -0.700 18.352 19.000 0.087 0.000 0.815 254 A HN 0.155 nan 8.150 nan 0.000 0.443 255 T N -0.201 114.386 114.554 0.054 0.000 2.777 255 T HA -0.107 4.243 4.350 0.000 0.000 0.266 255 T C 2.029 176.783 174.700 0.090 0.000 1.040 255 T CA 1.925 64.043 62.100 0.030 0.000 1.141 255 T CB -0.516 68.314 68.868 -0.064 0.000 0.868 255 T HN 0.549 nan 8.240 nan 0.000 0.444 256 T N 1.085 115.635 114.554 -0.006 0.000 2.701 256 T HA -0.086 4.264 4.350 0.000 0.000 0.263 256 T C 0.946 175.470 174.700 -0.292 0.000 1.040 256 T CA 0.941 62.943 62.100 -0.163 0.000 1.147 256 T CB -0.267 68.410 68.868 -0.318 0.000 0.865 256 T HN 0.446 nan 8.240 nan 0.000 0.426 257 H N 1.428 120.473 119.070 -0.042 0.000 2.553 257 H HA 0.200 4.756 4.556 0.000 0.000 0.222 257 H C 0.524 175.752 175.328 -0.166 0.000 1.779 257 H CA -0.508 55.440 56.048 -0.167 0.000 1.241 257 H CB -0.705 28.979 29.762 -0.129 0.000 1.647 257 H HN 0.511 nan 8.280 nan 0.000 0.523 258 F N 0.048 119.961 119.950 -0.062 0.000 2.802 258 F HA 0.062 4.589 4.527 0.000 0.000 0.300 258 F C 1.502 177.241 175.800 -0.103 0.000 1.168 258 F CA 0.253 58.222 58.000 -0.053 0.000 1.433 258 F CB -0.156 38.817 39.000 -0.045 0.000 1.115 258 F HN 0.021 nan 8.300 nan 0.000 0.582 259 T N -4.141 110.166 114.554 -0.411 0.000 3.085 259 T HA 0.107 4.457 4.350 0.000 0.000 0.264 259 T C 0.192 174.294 174.700 -0.997 0.000 1.019 259 T CA -0.266 61.438 62.100 -0.660 0.000 0.910 259 T CB -0.381 68.211 68.868 -0.460 0.000 1.059 259 T HN 0.160 nan 8.240 nan 0.000 0.542 260 D N 1.094 121.153 120.400 -0.569 0.000 2.494 260 D HA 0.181 4.821 4.640 0.000 0.000 0.217 260 D C 0.163 176.289 176.300 -0.289 0.000 1.153 260 D CA -0.790 52.973 54.000 -0.395 0.000 0.954 260 D CB 0.001 40.683 40.800 -0.196 0.000 1.034 260 D HN 0.236 nan 8.370 nan 0.000 0.518 261 Y N 1.964 122.267 120.300 0.004 0.000 2.293 261 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 261 Y C 2.288 178.189 175.900 0.002 0.000 1.137 261 Y CA 0.735 58.841 58.100 0.011 0.000 1.202 261 Y CB -0.202 38.264 38.460 0.011 0.000 0.990 261 Y HN 0.250 nan 8.280 nan 0.000 0.537 262 K N -0.152 120.303 120.400 0.091 0.000 2.026 262 K HA -0.186 4.134 4.320 0.000 0.000 0.208 262 K C 2.047 178.657 176.600 0.016 0.000 1.048 262 K CA 1.530 57.843 56.287 0.043 0.000 0.929 262 K CB -0.580 31.927 32.500 0.012 0.000 0.713 262 K HN 0.187 nan 8.250 nan 0.000 0.439 263 L N 1.474 122.686 121.223 -0.019 0.000 2.017 263 L HA -0.157 4.183 4.340 0.000 0.000 0.208 263 L C 1.942 178.821 176.870 0.015 0.000 1.073 263 L CA 1.603 56.427 54.840 -0.027 0.000 0.745 263 L CB -0.252 41.760 42.059 -0.077 0.000 0.894 263 L HN 0.132 nan 8.230 nan 0.000 0.432 264 I N -0.264 120.334 120.570 0.046 0.000 2.286 264 I HA -0.297 3.873 4.170 0.000 0.000 0.248 264 I C 2.643 178.804 176.117 0.073 0.000 1.115 264 I CA 1.122 62.470 61.300 0.080 0.000 1.392 264 I CB -0.713 37.368 38.000 0.136 0.000 1.065 264 I HN 0.401 nan 8.210 nan 0.000 0.418 265 A N 0.632 123.496 122.820 0.073 0.000 1.873 265 A HA -0.256 4.064 4.320 0.000 0.000 0.218 265 A C 2.256 179.857 177.584 0.029 0.000 1.193 265 A CA 1.889 53.955 52.037 0.049 0.000 0.629 265 A CB -0.537 18.491 19.000 0.047 0.000 0.826 265 A HN 0.362 nan 8.150 nan 0.000 0.447 266 E N 0.025 120.238 120.200 0.022 0.000 2.077 266 E HA -0.142 4.208 4.350 0.000 0.000 0.193 266 E C 2.042 178.651 176.600 0.014 0.000 0.989 266 E CA 1.057 57.464 56.400 0.011 0.000 0.800 266 E CB -0.531 29.171 29.700 0.002 0.000 0.746 266 E HN 0.699 nan 8.360 nan 0.000 0.452 267 L N 0.827 122.066 121.223 0.027 0.000 2.275 267 L HA -0.092 4.248 4.340 0.000 0.000 0.215 267 L C 2.158 179.051 176.870 0.040 0.000 1.119 267 L CA 0.692 55.557 54.840 0.041 0.000 0.790 267 L CB -0.196 41.899 42.059 0.060 0.000 0.919 267 L HN -0.026 nan 8.230 nan 0.000 0.443 268 S N -1.023 114.697 115.700 0.032 0.000 2.522 268 S HA 0.006 4.476 4.470 0.000 0.000 0.227 268 S C 0.697 175.286 174.600 -0.019 0.000 0.986 268 S CA 0.404 58.614 58.200 0.017 0.000 0.929 268 S CB -0.094 63.122 63.200 0.027 0.000 0.769 268 S HN 0.315 nan 8.310 nan 0.000 0.529 269 K N 2.023 122.413 120.400 -0.018 0.000 2.270 269 K HA 0.131 4.451 4.320 0.000 0.000 0.276 269 K C -0.108 176.457 176.600 -0.057 0.000 1.023 269 K CA 0.028 56.297 56.287 -0.031 0.000 0.955 269 K CB 0.296 32.785 32.500 -0.019 0.000 0.975 269 K HN 0.086 nan 8.250 nan 0.000 0.471 270 E N 1.103 121.263 120.200 -0.066 0.000 2.298 270 E HA -0.215 4.135 4.350 0.000 0.000 0.235 270 E C -0.739 175.775 176.600 -0.142 0.000 1.167 270 E CA 0.508 56.858 56.400 -0.083 0.000 0.708 270 E CB -1.708 27.954 29.700 -0.063 0.000 1.236 270 E HN 0.434 nan 8.360 nan 0.000 0.386 271 L N -0.852 120.272 121.223 -0.164 0.000 2.260 271 L HA 0.825 5.165 4.340 0.000 0.000 0.265 271 L C 1.187 177.953 176.870 -0.173 0.000 1.015 271 L CA -0.262 54.423 54.840 -0.258 0.000 0.826 271 L CB 1.412 43.274 42.059 -0.328 0.000 1.373 271 L HN 0.330 nan 8.230 nan 0.000 0.450 272 G N 0.000 108.689 108.800 -0.185 0.000 5.446 272 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 272 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 272 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925