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 3nkd_1_B DATA FIRST_RESID 9 DATA SEQUENCE IPLKDRVSMI FLQYGQIDVI DGAFVLIDXX XIRTHIPVGS VACIMLEPGT DATA SEQUENCE RVSHAAVRLA AQVGTLLVWV GEAGVRVYAS GQPGGARSDK LLYQAKLALD DATA SEQUENCE EDLRLKVVRK MFELRFGEPA PARRSVEQLR GIEGSRVRAT YALLAKQYGV DATA SEQUENCE TWNGRRXXXX XXXXGDTINQ CISAATSCLY GVTEAAILAA GYAPAIGFVH DATA SEQUENCE TGKPLSFVYD IADIIKFDTV VPKAFEIARR NPGEPDREVR LACRDIFRSS DATA SEQUENCE KTLAKLIPLI EDVLAAGEIQ PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.102 176.117 -0.025 0.000 1.063 9 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 9 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 10 P HA 0.416 nan 4.420 nan 0.000 0.274 10 P C 0.978 178.261 177.300 -0.028 0.000 1.231 10 P CA 0.059 63.145 63.100 -0.024 0.000 0.790 10 P CB 1.503 33.191 31.700 -0.019 0.000 0.951 11 L N 1.611 122.815 121.223 -0.033 0.000 2.043 11 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 11 L C 2.796 179.645 176.870 -0.035 0.000 1.075 11 L CA 2.917 57.733 54.840 -0.039 0.000 0.752 11 L CB -0.894 41.139 42.059 -0.043 0.000 0.891 11 L HN 0.521 nan 8.230 nan 0.000 0.432 12 K N -0.819 119.565 120.400 -0.027 0.000 2.127 12 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 12 K C 1.490 178.080 176.600 -0.017 0.000 1.047 12 K CA 2.200 58.474 56.287 -0.020 0.000 0.927 12 K CB -0.948 31.544 32.500 -0.014 0.000 0.716 12 K HN 0.499 nan 8.250 nan 0.000 0.450 13 D N -0.635 119.755 120.400 -0.017 0.000 2.328 13 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 13 D C 0.207 176.499 176.300 -0.013 0.000 1.072 13 D CA 0.037 54.030 54.000 -0.012 0.000 0.850 13 D CB 0.234 41.027 40.800 -0.011 0.000 0.922 13 D HN 0.436 nan 8.370 nan 0.000 0.516 14 R N 0.118 120.606 120.500 -0.020 0.000 2.674 14 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 14 R C -0.109 176.183 176.300 -0.014 0.000 1.016 14 R CA -0.841 55.244 56.100 -0.024 0.000 1.062 14 R CB 1.853 32.128 30.300 -0.041 0.000 1.142 14 R HN -0.180 nan 8.270 nan 0.000 0.517 15 V N 1.809 121.717 119.914 -0.011 0.000 2.811 15 V HA -0.099 4.021 4.120 -0.000 0.000 0.302 15 V C 1.672 177.767 176.094 0.003 0.000 1.063 15 V CA 0.493 62.798 62.300 0.008 0.000 1.088 15 V CB 1.599 33.428 31.823 0.010 0.000 0.982 15 V HN 1.060 nan 8.190 nan 0.000 0.485 16 S N 3.892 119.620 115.700 0.047 0.000 2.343 16 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 16 S C 0.535 175.139 174.600 0.007 0.000 1.033 16 S CA 1.031 59.255 58.200 0.040 0.000 1.014 16 S CB 0.031 63.364 63.200 0.223 0.000 0.915 16 S HN 0.653 nan 8.310 nan 0.000 0.435 17 M N 0.050 119.678 119.600 0.046 0.000 2.414 17 M HA 0.504 4.984 4.480 -0.000 0.000 0.287 17 M C -2.415 173.869 176.300 -0.026 0.000 1.181 17 M CA -0.680 54.600 55.300 -0.034 0.000 0.933 17 M CB 2.003 34.618 32.600 0.025 0.000 1.732 17 M HN 0.126 nan 8.290 nan 0.000 0.486 18 I N 3.148 123.638 120.570 -0.134 0.000 2.608 18 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 18 I C -1.383 174.633 176.117 -0.170 0.000 1.049 18 I CA -0.404 60.867 61.300 -0.048 0.000 1.063 18 I CB 2.056 40.027 38.000 -0.049 0.000 1.248 18 I HN 0.646 nan 8.210 nan 0.000 0.424 19 F N 5.213 125.156 119.950 -0.013 0.000 2.436 19 F HA 0.522 5.049 4.527 0.000 0.000 0.340 19 F C -0.011 175.782 175.800 -0.012 0.000 1.113 19 F CA -0.541 57.450 58.000 -0.016 0.000 1.022 19 F CB 1.522 40.516 39.000 -0.010 0.000 1.128 19 F HN 0.059 nan 8.300 nan 0.000 0.466 20 L N 4.241 125.539 121.223 0.125 0.000 2.313 20 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 20 L C 0.510 177.431 176.870 0.084 0.000 1.013 20 L CA -0.561 54.327 54.840 0.081 0.000 0.816 20 L CB 1.923 44.002 42.059 0.033 0.000 1.236 20 L HN 0.683 nan 8.230 nan 0.000 0.419 21 Q N 2.421 122.265 119.800 0.074 0.000 2.287 21 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 21 Q C -0.179 175.851 176.000 0.051 0.000 0.946 21 Q CA 1.122 56.965 55.803 0.067 0.000 0.868 21 Q CB 0.723 29.491 28.738 0.049 0.000 0.967 21 Q HN 0.663 nan 8.270 nan 0.000 0.516 22 Y N -0.860 119.464 120.300 0.039 0.000 2.221 22 Y HA 0.507 5.057 4.550 -0.000 0.000 0.317 22 Y C 0.074 175.989 175.900 0.025 0.000 1.196 22 Y CA -0.643 57.477 58.100 0.034 0.000 1.493 22 Y CB 0.342 38.820 38.460 0.031 0.000 1.268 22 Y HN 0.219 nan 8.280 nan 0.000 0.402 23 G N 0.181 108.994 108.800 0.021 0.000 2.539 23 G HA2 0.497 4.457 3.960 -0.000 0.000 0.138 23 G HA3 0.497 4.457 3.960 -0.000 0.000 0.138 23 G C -1.495 173.407 174.900 0.004 0.000 1.148 23 G CA -0.305 44.802 45.100 0.012 0.000 1.057 23 G HN 0.810 nan 8.290 nan 0.000 0.511 24 Q N -0.296 119.496 119.800 -0.013 0.000 2.340 24 Q HA 0.701 5.040 4.340 -0.000 0.000 0.268 24 Q C -1.067 174.889 176.000 -0.073 0.000 1.031 24 Q CA -0.351 55.434 55.803 -0.029 0.000 0.804 24 Q CB 2.686 31.409 28.738 -0.025 0.000 1.286 24 Q HN 0.431 nan 8.270 nan 0.000 0.448 25 I N 1.959 122.463 120.570 -0.110 0.000 2.377 25 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 25 I C -0.528 175.410 176.117 -0.297 0.000 0.987 25 I CA -0.147 61.005 61.300 -0.248 0.000 1.185 25 I CB 1.435 39.275 38.000 -0.267 0.000 1.341 25 I HN 0.546 nan 8.210 nan 0.000 0.455 26 D N 3.739 123.902 120.400 -0.394 0.000 2.665 26 D HA 0.460 5.100 4.640 -0.000 0.000 0.287 26 D C -1.601 174.510 176.300 -0.315 0.000 1.266 26 D CA -0.240 53.593 54.000 -0.280 0.000 0.830 26 D CB 2.453 43.169 40.800 -0.140 0.000 1.356 26 D HN 0.076 nan 8.370 nan 0.000 0.437 27 V N 1.922 121.735 119.914 -0.169 0.000 2.417 27 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 27 V C -0.094 175.976 176.094 -0.040 0.000 1.024 27 V CA -0.487 61.757 62.300 -0.094 0.000 0.861 27 V CB 1.250 33.058 31.823 -0.025 0.000 0.985 27 V HN 0.365 nan 8.190 nan 0.000 0.436 28 I N 3.659 124.219 120.570 -0.016 0.000 2.447 28 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 28 I C -0.266 175.871 176.117 0.032 0.000 1.023 28 I CA -0.618 60.685 61.300 0.006 0.000 1.083 28 I CB 1.893 39.895 38.000 0.003 0.000 1.245 28 I HN 0.580 nan 8.210 nan 0.000 0.434 29 D N 5.343 125.761 120.400 0.030 0.000 2.702 29 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 29 D C 1.197 177.528 176.300 0.053 0.000 1.164 29 D CA 1.628 55.650 54.000 0.037 0.000 0.638 29 D CB -0.919 39.903 40.800 0.037 0.000 1.041 29 D HN 1.174 nan 8.370 nan 0.000 0.422 30 G N -1.523 107.308 108.800 0.052 0.000 2.184 30 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.264 30 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.264 30 G C 0.409 175.365 174.900 0.093 0.000 0.975 30 G CA 0.778 45.917 45.100 0.065 0.000 0.642 30 G HN 1.220 nan 8.290 nan 0.000 0.536 31 A N -0.380 122.502 122.820 0.103 0.000 2.312 31 A HA 0.744 5.064 4.320 -0.000 0.000 0.326 31 A C -0.360 177.268 177.584 0.074 0.000 1.172 31 A CA -0.606 51.515 52.037 0.140 0.000 0.821 31 A CB 0.888 20.047 19.000 0.265 0.000 1.166 31 A HN 1.090 nan 8.150 nan 0.000 0.493 32 F N 3.179 123.033 119.950 -0.160 0.000 2.472 32 F HA 0.492 5.019 4.527 -0.000 0.000 0.364 32 F C -0.305 175.373 175.800 -0.203 0.000 1.090 32 F CA 0.447 58.348 58.000 -0.165 0.000 1.188 32 F CB 0.674 39.565 39.000 -0.182 0.000 1.105 32 F HN 0.300 nan 8.300 nan 0.000 0.536 33 V N 7.409 127.187 119.914 -0.228 0.000 2.709 33 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 33 V C -0.997 175.006 176.094 -0.152 0.000 1.062 33 V CA -0.952 61.282 62.300 -0.110 0.000 0.901 33 V CB 1.910 33.700 31.823 -0.056 0.000 1.003 33 V HN 0.623 nan 8.190 nan 0.000 0.425 34 L N 5.891 127.086 121.223 -0.047 0.000 2.309 34 L HA 0.749 5.089 4.340 -0.000 0.000 0.282 34 L C -0.575 176.284 176.870 -0.020 0.000 1.036 34 L CA 0.036 54.853 54.840 -0.038 0.000 0.806 34 L CB 1.314 43.379 42.059 0.010 0.000 1.220 34 L HN 0.710 nan 8.230 nan 0.000 0.429 35 I N 3.150 123.705 120.570 -0.026 0.000 2.466 35 I HA 0.608 4.778 4.170 -0.000 0.000 0.289 35 I C 0.060 176.175 176.117 -0.004 0.000 1.026 35 I CA -0.157 61.136 61.300 -0.012 0.000 1.078 35 I CB 1.501 39.490 38.000 -0.019 0.000 1.249 35 I HN 0.762 nan 8.210 nan 0.000 0.429 41 R N 2.114 122.626 120.500 0.019 0.000 2.638 41 R HA 0.335 4.675 4.340 -0.000 0.000 0.268 41 R C -0.370 175.955 176.300 0.042 0.000 1.006 41 R CA 0.692 56.807 56.100 0.025 0.000 1.088 41 R CB 0.571 30.887 30.300 0.026 0.000 0.950 41 R HN 0.337 nan 8.270 nan 0.000 0.419 42 T N 2.169 116.754 114.554 0.051 0.000 3.031 42 T HA 0.056 4.406 4.350 -0.000 0.000 0.305 42 T C -0.901 173.863 174.700 0.107 0.000 0.985 42 T CA -0.690 61.456 62.100 0.077 0.000 1.008 42 T CB 0.984 69.887 68.868 0.060 0.000 1.005 42 T HN 0.481 nan 8.240 nan 0.000 0.444 43 H N 5.062 124.163 119.070 0.051 0.000 2.819 43 H HA 0.249 4.805 4.556 -0.000 0.000 0.303 43 H C -0.676 174.704 175.328 0.088 0.000 1.058 43 H CA -0.394 55.697 56.048 0.072 0.000 1.471 43 H CB 0.388 30.181 29.762 0.052 0.000 1.480 43 H HN 0.371 nan 8.280 nan 0.000 0.517 44 I N 8.667 129.125 120.570 -0.187 0.000 2.336 44 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 44 I C -2.197 173.753 176.117 -0.277 0.000 0.991 44 I CA -3.104 58.140 61.300 -0.094 0.000 1.227 44 I CB 1.110 39.143 38.000 0.055 0.000 1.366 44 I HN 0.494 nan 8.210 nan 0.000 0.466 45 P HA 0.070 nan 4.420 nan 0.000 0.238 45 P C 0.962 178.186 177.300 -0.126 0.000 1.794 45 P CA 0.067 63.171 63.100 0.007 0.000 1.088 45 P CB 0.991 32.753 31.700 0.104 0.000 1.923 46 V N 3.653 123.410 119.914 -0.260 0.000 2.407 46 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 46 V C 2.211 178.149 176.094 -0.259 0.000 1.055 46 V CA 2.684 64.723 62.300 -0.435 0.000 1.049 46 V CB -1.187 30.159 31.823 -0.796 0.000 0.662 46 V HN 0.450 nan 8.190 nan 0.000 0.455 47 G N -0.996 107.714 108.800 -0.150 0.000 2.509 47 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 47 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 47 G C 1.409 176.264 174.900 -0.075 0.000 1.124 47 G CA 0.951 45.994 45.100 -0.094 0.000 0.776 47 G HN 0.591 nan 8.290 nan 0.000 0.547 48 S N -0.606 115.051 115.700 -0.072 0.000 2.572 48 S HA 0.343 4.813 4.470 -0.000 0.000 0.228 48 S C 0.129 174.693 174.600 -0.060 0.000 0.963 48 S CA -0.111 58.060 58.200 -0.049 0.000 0.939 48 S CB 0.572 63.760 63.200 -0.020 0.000 0.804 48 S HN 0.381 nan 8.310 nan 0.000 0.480 49 V N -1.653 118.204 119.914 -0.095 0.000 2.823 49 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 49 V C 0.721 176.748 176.094 -0.112 0.000 1.072 49 V CA -0.848 61.394 62.300 -0.096 0.000 0.937 49 V CB 1.231 32.984 31.823 -0.116 0.000 1.013 49 V HN 0.034 nan 8.190 nan 0.000 0.430 50 A N 1.502 124.263 122.820 -0.098 0.000 1.930 50 A HA 0.293 4.613 4.320 -0.000 0.000 0.215 50 A C 1.049 178.559 177.584 -0.124 0.000 1.176 50 A CA 1.358 53.333 52.037 -0.103 0.000 0.632 50 A CB -0.248 18.692 19.000 -0.099 0.000 0.819 50 A HN 1.404 nan 8.150 nan 0.000 0.445 51 C N -0.149 119.066 119.300 -0.142 0.000 2.642 51 C HA 0.649 5.109 4.460 -0.000 0.000 0.344 51 C C -1.206 173.650 174.990 -0.222 0.000 1.110 51 C CA -1.021 57.896 59.018 -0.168 0.000 1.298 51 C CB 0.102 27.752 27.740 -0.150 0.000 1.827 51 C HN 0.395 nan 8.230 nan 0.000 0.467 52 I N 6.928 127.349 120.570 -0.249 0.000 2.354 52 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 52 I C -0.089 175.830 176.117 -0.331 0.000 0.989 52 I CA -0.231 60.899 61.300 -0.284 0.000 1.188 52 I CB 1.513 39.351 38.000 -0.271 0.000 1.342 52 I HN 0.505 nan 8.210 nan 0.000 0.457 53 M N 7.533 126.878 119.600 -0.424 0.000 2.180 53 M HA 0.440 4.920 4.480 -0.000 0.000 0.350 53 M C -0.764 175.390 176.300 -0.244 0.000 1.125 53 M CA -0.487 54.565 55.300 -0.413 0.000 1.031 53 M CB 1.540 33.663 32.600 -0.795 0.000 1.623 53 M HN 0.381 nan 8.290 nan 0.000 0.451 54 L N 3.374 124.455 121.223 -0.236 0.000 2.283 54 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 54 L C 0.383 177.243 176.870 -0.018 0.000 1.033 54 L CA -0.442 54.271 54.840 -0.212 0.000 0.848 54 L CB 0.740 42.442 42.059 -0.595 0.000 1.226 54 L HN 0.656 nan 8.230 nan 0.000 0.429 55 E N 3.642 123.881 120.200 0.065 0.000 2.371 55 E HA 0.258 4.608 4.350 -0.000 0.000 0.257 55 E C -2.267 174.400 176.600 0.111 0.000 1.134 55 E CA -1.856 54.613 56.400 0.115 0.000 0.919 55 E CB 0.427 30.202 29.700 0.124 0.000 1.025 55 E HN 0.295 nan 8.360 nan 0.000 0.438 56 P HA -0.032 nan 4.420 nan 0.000 0.267 56 P C 0.299 177.649 177.300 0.082 0.000 1.200 56 P CA 0.862 64.025 63.100 0.104 0.000 0.772 56 P CB 0.343 32.093 31.700 0.083 0.000 0.855 57 G N 0.699 109.548 108.800 0.081 0.000 2.136 57 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 57 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 57 G C 0.102 175.040 174.900 0.063 0.000 0.989 57 G CA 0.272 45.409 45.100 0.062 0.000 0.682 57 G HN 0.834 nan 8.290 nan 0.000 0.522 58 T N -2.209 112.395 114.554 0.084 0.000 2.771 58 T HA 0.701 5.051 4.350 -0.000 0.000 0.281 58 T C -0.172 174.592 174.700 0.108 0.000 0.982 58 T CA -0.638 61.504 62.100 0.070 0.000 0.978 58 T CB 2.432 71.326 68.868 0.043 0.000 0.930 58 T HN 0.558 nan 8.240 nan 0.000 0.447 59 R N 2.362 122.909 120.500 0.078 0.000 2.460 59 R HA 0.667 5.007 4.340 -0.000 0.000 0.303 59 R C -0.616 175.730 176.300 0.076 0.000 0.968 59 R CA -0.797 55.359 56.100 0.093 0.000 0.889 59 R CB 1.200 31.532 30.300 0.055 0.000 1.123 59 R HN 0.754 nan 8.270 nan 0.000 0.455 60 V N 1.377 121.369 119.914 0.129 0.000 2.555 60 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 60 V C -0.016 176.125 176.094 0.078 0.000 1.038 60 V CA -0.906 61.447 62.300 0.089 0.000 0.887 60 V CB 1.559 33.491 31.823 0.182 0.000 0.991 60 V HN 0.902 nan 8.190 nan 0.000 0.434 61 S N 2.457 118.170 115.700 0.022 0.000 2.632 61 S HA 0.270 4.740 4.470 -0.000 0.000 0.267 61 S C 1.024 175.685 174.600 0.102 0.000 1.276 61 S CA 0.043 58.274 58.200 0.052 0.000 0.998 61 S CB 0.657 63.863 63.200 0.010 0.000 0.953 61 S HN 0.993 nan 8.310 nan 0.000 0.547 62 H N 1.772 120.860 119.070 0.030 0.000 2.319 62 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 62 H C 2.200 177.552 175.328 0.040 0.000 1.097 62 H CA 2.273 58.347 56.048 0.043 0.000 1.285 62 H CB -0.723 29.057 29.762 0.030 0.000 1.368 62 H HN 0.834 nan 8.280 nan 0.000 0.495 63 A N 0.956 123.895 122.820 0.197 0.000 1.940 63 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 63 A C 2.717 180.333 177.584 0.052 0.000 1.176 63 A CA 2.101 54.209 52.037 0.118 0.000 0.631 63 A CB -0.999 18.045 19.000 0.073 0.000 0.814 63 A HN 0.595 nan 8.150 nan 0.000 0.446 64 A N -0.749 122.070 122.820 -0.001 0.000 1.897 64 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 64 A C 2.186 179.871 177.584 0.168 0.000 1.181 64 A CA 1.498 53.524 52.037 -0.017 0.000 0.620 64 A CB -0.892 17.914 19.000 -0.323 0.000 0.821 64 A HN 0.401 nan 8.150 nan 0.000 0.443 65 V N 0.536 120.506 119.914 0.094 0.000 2.392 65 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 65 V C 2.665 178.782 176.094 0.039 0.000 1.059 65 V CA 2.382 64.739 62.300 0.094 0.000 1.051 65 V CB -0.892 30.984 31.823 0.088 0.000 0.658 65 V HN 0.705 nan 8.190 nan 0.000 0.455 66 R N -0.100 120.387 120.500 -0.021 0.000 2.073 66 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 66 R C 2.285 178.606 176.300 0.035 0.000 1.120 66 R CA 1.650 57.734 56.100 -0.027 0.000 0.967 66 R CB -0.299 29.973 30.300 -0.046 0.000 0.862 66 R HN 0.456 nan 8.270 nan 0.000 0.436 67 L N 0.877 122.150 121.223 0.084 0.000 2.093 67 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 67 L C 2.280 179.186 176.870 0.060 0.000 1.085 67 L CA 1.943 56.842 54.840 0.097 0.000 0.755 67 L CB -0.533 41.626 42.059 0.167 0.000 0.904 67 L HN 0.251 nan 8.230 nan 0.000 0.435 68 A N -0.088 122.779 122.820 0.077 0.000 1.865 68 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 68 A C 2.486 180.049 177.584 -0.034 0.000 1.191 68 A CA 2.175 54.191 52.037 -0.035 0.000 0.623 68 A CB -1.342 17.656 19.000 -0.003 0.000 0.826 68 A HN 0.586 nan 8.150 nan 0.000 0.444 69 A N -0.972 121.848 122.820 -0.001 0.000 1.883 69 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 69 A C 2.223 179.799 177.584 -0.012 0.000 1.186 69 A CA 1.985 54.017 52.037 -0.007 0.000 0.624 69 A CB -0.772 18.230 19.000 0.003 0.000 0.822 69 A HN 0.679 nan 8.150 nan 0.000 0.444 70 Q N -0.059 119.739 119.800 -0.002 0.000 2.133 70 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 70 Q C 1.641 177.632 176.000 -0.014 0.000 0.991 70 Q CA 2.680 58.482 55.803 -0.001 0.000 0.867 70 Q CB -0.288 28.458 28.738 0.013 0.000 0.911 70 Q HN 0.734 nan 8.270 nan 0.000 0.417 71 V N -3.964 115.932 119.914 -0.029 0.000 3.596 71 V HA 0.432 4.552 4.120 -0.000 0.000 0.289 71 V C 0.837 176.898 176.094 -0.054 0.000 1.336 71 V CA 0.450 62.725 62.300 -0.042 0.000 1.137 71 V CB -0.075 31.715 31.823 -0.056 0.000 0.966 71 V HN 0.399 nan 8.190 nan 0.000 0.428 72 G N 0.517 109.287 108.800 -0.051 0.000 2.225 72 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 72 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 72 G C 0.058 174.915 174.900 -0.073 0.000 1.060 72 G CA 0.378 45.446 45.100 -0.053 0.000 0.833 72 G HN 0.666 nan 8.290 nan 0.000 0.498 73 T N 1.010 115.508 114.554 -0.094 0.000 2.821 73 T HA 0.485 4.835 4.350 -0.000 0.000 0.307 73 T C 0.407 175.036 174.700 -0.118 0.000 1.034 73 T CA -0.494 61.529 62.100 -0.129 0.000 0.953 73 T CB 1.481 70.233 68.868 -0.194 0.000 0.968 73 T HN 0.578 nan 8.240 nan 0.000 0.462 74 L N 4.925 126.087 121.223 -0.102 0.000 2.514 74 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 74 L C -0.754 176.045 176.870 -0.118 0.000 1.223 74 L CA 0.492 55.282 54.840 -0.083 0.000 0.864 74 L CB 0.107 42.121 42.059 -0.074 0.000 1.118 74 L HN 0.553 nan 8.230 nan 0.000 0.494 75 L N 5.809 126.975 121.223 -0.095 0.000 2.313 75 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 75 L C -0.909 175.878 176.870 -0.139 0.000 1.013 75 L CA -0.809 53.906 54.840 -0.209 0.000 0.816 75 L CB 1.815 43.693 42.059 -0.302 0.000 1.236 75 L HN 0.318 nan 8.230 nan 0.000 0.419 76 V N 1.704 121.495 119.914 -0.204 0.000 2.487 76 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 76 V C -0.690 175.389 176.094 -0.025 0.000 1.028 76 V CA -0.617 61.690 62.300 0.010 0.000 0.860 76 V CB 2.140 33.958 31.823 -0.008 0.000 0.991 76 V HN 0.625 nan 8.190 nan 0.000 0.427 77 W N 4.722 126.073 121.300 0.084 0.000 2.351 77 W HA 0.655 5.315 4.660 -0.000 0.000 0.311 77 W C -0.220 176.357 176.519 0.098 0.000 1.168 77 W CA -0.447 56.956 57.345 0.097 0.000 1.200 77 W CB 1.933 31.469 29.460 0.127 0.000 1.221 77 W HN 0.533 nan 8.180 nan 0.000 0.519 78 V N 0.737 120.808 119.914 0.261 0.000 3.001 78 V HA 0.981 5.101 4.120 -0.000 0.000 0.314 78 V C -0.017 176.188 176.094 0.186 0.000 1.099 78 V CA -0.737 61.688 62.300 0.209 0.000 0.989 78 V CB 1.239 33.171 31.823 0.182 0.000 1.040 78 V HN 0.596 nan 8.190 nan 0.000 0.434 79 G N 0.952 109.843 108.800 0.151 0.000 2.940 79 G HA2 0.499 4.459 3.960 -0.000 0.000 0.164 79 G HA3 0.499 4.459 3.960 -0.000 0.000 0.164 79 G C -0.433 174.522 174.900 0.092 0.000 1.326 79 G CA -0.784 44.385 45.100 0.115 0.000 1.020 79 G HN 0.845 nan 8.290 nan 0.000 0.586 80 E N -0.187 120.051 120.200 0.065 0.000 2.373 80 E HA 0.392 4.742 4.350 -0.000 0.000 0.267 80 E C 0.505 177.127 176.600 0.037 0.000 1.032 80 E CA 0.672 57.097 56.400 0.041 0.000 0.889 80 E CB 1.117 30.832 29.700 0.025 0.000 0.984 80 E HN 0.931 nan 8.360 nan 0.000 0.425 81 A N 3.019 125.850 122.820 0.019 0.000 2.905 81 A HA -0.207 4.113 4.320 -0.000 0.000 0.260 81 A C 1.268 178.874 177.584 0.036 0.000 1.398 81 A CA 0.906 52.948 52.037 0.007 0.000 0.840 81 A CB -2.389 16.610 19.000 -0.002 0.000 1.059 81 A HN 1.309 nan 8.150 nan 0.000 0.647 82 G N -2.457 106.387 108.800 0.073 0.000 2.233 82 G HA2 0.012 3.972 3.960 -0.000 0.000 0.270 82 G HA3 0.012 3.972 3.960 -0.000 0.000 0.270 82 G C 1.130 176.105 174.900 0.126 0.000 1.011 82 G CA 1.016 46.191 45.100 0.125 0.000 0.762 82 G HN 2.334 nan 8.290 nan 0.000 0.511 83 V N -0.102 119.877 119.914 0.107 0.000 2.788 83 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 83 V C 1.261 177.446 176.094 0.152 0.000 1.069 83 V CA 0.187 62.560 62.300 0.121 0.000 1.173 83 V CB 0.690 32.570 31.823 0.095 0.000 0.925 83 V HN 0.631 nan 8.190 nan 0.000 0.492 84 R N 4.858 125.462 120.500 0.172 0.000 2.401 84 R HA 0.247 4.587 4.340 -0.000 0.000 0.299 84 R C 0.235 176.644 176.300 0.182 0.000 1.064 84 R CA 0.754 56.966 56.100 0.187 0.000 1.000 84 R CB 0.695 31.107 30.300 0.188 0.000 0.973 84 R HN 0.611 nan 8.270 nan 0.000 0.438 85 V N 4.360 124.409 119.914 0.225 0.000 2.690 85 V HA 0.251 4.370 4.120 -0.000 0.000 0.240 85 V C -0.260 176.017 176.094 0.304 0.000 1.078 85 V CA 0.698 63.135 62.300 0.227 0.000 1.102 85 V CB -0.446 31.510 31.823 0.222 0.000 0.800 85 V HN 0.749 nan 8.190 nan 0.000 0.479 86 Y N -1.789 118.612 120.300 0.169 0.000 2.814 86 Y HA 0.662 5.212 4.550 -0.000 0.000 0.348 86 Y C -1.104 174.988 175.900 0.320 0.000 1.245 86 Y CA -0.652 57.510 58.100 0.104 0.000 1.086 86 Y CB 1.246 39.598 38.460 -0.180 0.000 1.373 86 Y HN 0.053 nan 8.280 nan 0.000 0.451 87 A N 1.529 124.337 122.820 -0.020 0.000 2.587 87 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 87 A C -1.407 176.238 177.584 0.103 0.000 1.087 87 A CA -0.046 52.106 52.037 0.192 0.000 0.692 87 A CB 1.538 20.550 19.000 0.021 0.000 1.291 87 A HN 1.396 nan 8.150 nan 0.000 0.407 88 S N -0.033 115.835 115.700 0.280 0.000 2.536 88 S HA 0.919 5.389 4.470 -0.000 0.000 0.271 88 S C -0.257 174.409 174.600 0.109 0.000 1.134 88 S CA 0.180 58.507 58.200 0.211 0.000 0.897 88 S CB 1.471 64.923 63.200 0.420 0.000 1.094 88 S HN 2.512 nan 8.310 nan 0.000 0.473 89 G N 1.125 109.957 108.800 0.053 0.000 2.561 89 G HA2 0.476 4.436 3.960 -0.000 0.000 0.310 89 G HA3 0.476 4.436 3.960 -0.000 0.000 0.310 89 G C -1.631 173.275 174.900 0.010 0.000 1.292 89 G CA -0.743 44.369 45.100 0.020 0.000 0.811 89 G HN 0.686 nan 8.290 nan 0.000 0.482 90 Q N 0.359 120.157 119.800 -0.003 0.000 2.333 90 Q HA 0.167 4.507 4.340 -0.000 0.000 0.299 90 Q C -2.040 173.957 176.000 -0.005 0.000 1.067 90 Q CA -0.394 55.407 55.803 -0.005 0.000 0.943 90 Q CB 0.654 29.385 28.738 -0.012 0.000 1.233 90 Q HN 0.140 nan 8.270 nan 0.000 0.401 91 P HA 0.215 nan 4.420 nan 0.000 0.281 91 P C -0.290 177.006 177.300 -0.006 0.000 1.286 91 P CA 0.284 63.382 63.100 -0.002 0.000 0.772 91 P CB 0.539 32.241 31.700 0.003 0.000 0.862 92 G N 2.993 111.788 108.800 -0.009 0.000 2.881 92 G HA2 0.033 3.993 3.960 -0.000 0.000 0.681 92 G HA3 0.033 3.993 3.960 -0.000 0.000 0.681 92 G C 0.305 175.196 174.900 -0.014 0.000 1.567 92 G CA -0.645 44.450 45.100 -0.009 0.000 1.013 92 G HN 0.734 nan 8.290 nan 0.000 0.580 93 G N -0.150 108.641 108.800 -0.015 0.000 2.265 93 G HA2 0.568 4.528 3.960 -0.000 0.000 0.240 93 G HA3 0.568 4.528 3.960 -0.000 0.000 0.240 93 G C 1.263 176.146 174.900 -0.027 0.000 1.270 93 G CA 0.898 45.980 45.100 -0.030 0.000 0.901 93 G HN 2.080 nan 8.290 nan 0.000 0.507 94 A N 3.270 126.068 122.820 -0.036 0.000 2.067 94 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 94 A C 1.520 179.087 177.584 -0.028 0.000 1.156 94 A CA 0.589 52.609 52.037 -0.029 0.000 0.683 94 A CB 0.108 19.089 19.000 -0.031 0.000 0.808 94 A HN 0.607 nan 8.150 nan 0.000 0.455 95 R N -0.156 120.322 120.500 -0.038 0.000 2.360 95 R HA 0.270 4.610 4.340 -0.000 0.000 0.318 95 R C 1.113 177.405 176.300 -0.013 0.000 0.950 95 R CA 0.438 56.520 56.100 -0.031 0.000 0.837 95 R CB 1.425 31.697 30.300 -0.048 0.000 1.165 95 R HN 0.420 nan 8.270 nan 0.000 0.458 96 S N 1.476 117.176 115.700 -0.000 0.000 2.399 96 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 96 S C 1.371 175.993 174.600 0.035 0.000 1.022 96 S CA 1.632 59.841 58.200 0.016 0.000 0.983 96 S CB -0.102 63.105 63.200 0.013 0.000 0.803 96 S HN 0.730 nan 8.310 nan 0.000 0.480 97 D N 1.678 122.093 120.400 0.026 0.000 2.144 97 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 97 D C 1.779 178.137 176.300 0.097 0.000 0.978 97 D CA 0.937 54.963 54.000 0.044 0.000 0.833 97 D CB -0.336 40.468 40.800 0.007 0.000 0.961 97 D HN 0.256 nan 8.370 nan 0.000 0.470 98 K N 0.366 120.808 120.400 0.070 0.000 2.057 98 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 98 K C 2.439 179.213 176.600 0.290 0.000 1.050 98 K CA 0.408 56.789 56.287 0.157 0.000 0.935 98 K CB -0.486 31.947 32.500 -0.111 0.000 0.715 98 K HN 0.309 nan 8.250 nan 0.000 0.439 99 L N 0.695 122.009 121.223 0.152 0.000 2.056 99 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 99 L C 2.444 179.392 176.870 0.130 0.000 1.078 99 L CA 0.936 55.863 54.840 0.145 0.000 0.749 99 L CB -0.441 41.658 42.059 0.066 0.000 0.901 99 L HN 0.080 nan 8.230 nan 0.000 0.433 100 L N -1.734 119.562 121.223 0.123 0.000 2.156 100 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 100 L C 2.603 179.561 176.870 0.147 0.000 1.095 100 L CA 0.852 55.752 54.840 0.101 0.000 0.770 100 L CB -0.578 41.529 42.059 0.081 0.000 0.914 100 L HN 0.206 nan 8.230 nan 0.000 0.439 101 Y N 1.022 121.363 120.300 0.069 0.000 2.128 101 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 101 Y C 2.775 178.710 175.900 0.059 0.000 1.154 101 Y CA 2.058 60.201 58.100 0.072 0.000 1.149 101 Y CB -0.364 38.161 38.460 0.108 0.000 0.976 101 Y HN 0.169 nan 8.280 nan 0.000 0.505 102 Q N -0.123 119.649 119.800 -0.048 0.000 2.084 102 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 102 Q C 2.284 178.208 176.000 -0.126 0.000 0.978 102 Q CA 1.604 57.293 55.803 -0.191 0.000 0.844 102 Q CB -0.339 28.328 28.738 -0.118 0.000 0.898 102 Q HN 0.603 nan 8.270 nan 0.000 0.426 103 A N 1.050 123.829 122.820 -0.069 0.000 1.929 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 103 A C 2.016 179.559 177.584 -0.069 0.000 1.176 103 A CA 1.413 53.398 52.037 -0.087 0.000 0.628 103 A CB -0.460 18.513 19.000 -0.046 0.000 0.816 103 A HN 0.364 nan 8.150 nan 0.000 0.444 104 K N -0.088 120.292 120.400 -0.034 0.000 2.032 104 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 104 K C 1.857 178.441 176.600 -0.028 0.000 1.048 104 K CA 1.521 57.798 56.287 -0.016 0.000 0.927 104 K CB -0.353 32.162 32.500 0.024 0.000 0.712 104 K HN 0.468 nan 8.250 nan 0.000 0.441 105 L N 0.401 121.591 121.223 -0.055 0.000 2.042 105 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 105 L C 2.632 179.587 176.870 0.142 0.000 1.076 105 L CA 1.358 56.214 54.840 0.026 0.000 0.749 105 L CB -0.528 41.522 42.059 -0.015 0.000 0.893 105 L HN 0.302 nan 8.230 nan 0.000 0.432 106 A N -0.293 122.520 122.820 -0.012 0.000 1.968 106 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 106 A C 2.198 179.685 177.584 -0.161 0.000 1.169 106 A CA 1.137 52.998 52.037 -0.293 0.000 0.638 106 A CB -0.475 18.185 19.000 -0.567 0.000 0.812 106 A HN 0.372 nan 8.150 nan 0.000 0.446 107 L N -0.806 120.359 121.223 -0.098 0.000 2.341 107 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 107 L C 0.389 177.239 176.870 -0.034 0.000 1.115 107 L CA 0.306 55.105 54.840 -0.067 0.000 0.820 107 L CB -0.147 41.880 42.059 -0.053 0.000 0.944 107 L HN 0.322 nan 8.230 nan 0.000 0.452 108 D N -0.343 120.048 120.400 -0.015 0.000 2.274 108 D HA 0.006 4.646 4.640 -0.000 0.000 0.239 108 D C 1.041 177.348 176.300 0.011 0.000 1.104 108 D CA -0.154 53.846 54.000 0.000 0.000 0.840 108 D CB 1.329 42.133 40.800 0.007 0.000 1.100 108 D HN 0.048 nan 8.370 nan 0.000 0.477 109 E N 2.466 122.670 120.200 0.007 0.000 2.077 109 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 109 E C 0.515 177.126 176.600 0.019 0.000 0.989 109 E CA 1.284 57.691 56.400 0.012 0.000 0.800 109 E CB 0.259 29.962 29.700 0.005 0.000 0.746 109 E HN 0.530 nan 8.360 nan 0.000 0.452 110 D N 0.295 120.704 120.400 0.014 0.000 2.149 110 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 110 D C 2.052 178.363 176.300 0.017 0.000 0.972 110 D CA 0.668 54.676 54.000 0.013 0.000 0.835 110 D CB -0.078 40.727 40.800 0.008 0.000 0.966 110 D HN 0.269 nan 8.370 nan 0.000 0.476 111 L N 0.229 121.466 121.223 0.022 0.000 2.109 111 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 111 L C 2.586 179.485 176.870 0.048 0.000 1.086 111 L CA 0.702 55.555 54.840 0.022 0.000 0.760 111 L CB -0.268 41.801 42.059 0.018 0.000 0.910 111 L HN -0.039 nan 8.230 nan 0.000 0.437 112 R N 0.453 121.010 120.500 0.094 0.000 2.073 112 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 112 R C 2.352 178.728 176.300 0.126 0.000 1.134 112 R CA 1.571 57.786 56.100 0.191 0.000 0.952 112 R CB -0.279 30.109 30.300 0.146 0.000 0.850 112 R HN 0.186 nan 8.270 nan 0.000 0.433 113 L N 1.711 122.974 121.223 0.067 0.000 2.017 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 113 L C 1.843 178.725 176.870 0.020 0.000 1.073 113 L CA 1.893 56.757 54.840 0.040 0.000 0.745 113 L CB -0.446 41.625 42.059 0.019 0.000 0.894 113 L HN 0.082 nan 8.230 nan 0.000 0.432 114 K N -1.123 119.280 120.400 0.006 0.000 2.044 114 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 114 K C 1.943 178.522 176.600 -0.035 0.000 1.049 114 K CA 1.784 58.063 56.287 -0.013 0.000 0.927 114 K CB -0.513 31.977 32.500 -0.017 0.000 0.713 114 K HN 0.275 nan 8.250 nan 0.000 0.443 115 V N 1.058 120.926 119.914 -0.078 0.000 2.295 115 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 115 V C 2.288 178.335 176.094 -0.078 0.000 1.049 115 V CA 1.592 63.783 62.300 -0.183 0.000 1.024 115 V CB -0.367 31.149 31.823 -0.512 0.000 0.648 115 V HN 0.107 nan 8.190 nan 0.000 0.447 116 V N -0.183 119.740 119.914 0.016 0.000 2.407 116 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 116 V C 2.565 178.724 176.094 0.108 0.000 1.055 116 V CA 1.992 64.347 62.300 0.091 0.000 1.049 116 V CB -0.811 31.085 31.823 0.122 0.000 0.662 116 V HN 0.480 nan 8.190 nan 0.000 0.455 117 R N -0.092 120.443 120.500 0.058 0.000 2.115 117 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 117 R C 2.360 178.719 176.300 0.099 0.000 1.111 117 R CA 1.211 57.342 56.100 0.051 0.000 0.976 117 R CB -0.239 30.054 30.300 -0.011 0.000 0.870 117 R HN 0.291 nan 8.270 nan 0.000 0.445 118 K N 1.002 121.436 120.400 0.057 0.000 2.103 118 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 118 K C 1.890 178.533 176.600 0.072 0.000 1.052 118 K CA 1.355 57.672 56.287 0.050 0.000 0.945 118 K CB -0.037 32.464 32.500 0.001 0.000 0.722 118 K HN 0.022 nan 8.250 nan 0.000 0.443 119 M N -0.769 118.873 119.600 0.069 0.000 2.080 119 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 119 M C 1.954 178.310 176.300 0.094 0.000 1.068 119 M CA 1.847 57.185 55.300 0.062 0.000 1.109 119 M CB -0.463 32.184 32.600 0.078 0.000 1.342 119 M HN 0.143 nan 8.290 nan 0.000 0.405 120 F N 1.082 121.054 119.950 0.037 0.000 2.069 120 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 120 F C 2.567 178.436 175.800 0.115 0.000 1.113 120 F CA 2.091 60.158 58.000 0.112 0.000 1.214 120 F CB -0.201 38.899 39.000 0.166 0.000 0.978 120 F HN 0.172 nan 8.300 nan 0.000 0.474 121 E N 0.373 120.827 120.200 0.423 0.000 2.085 121 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 121 E C 2.240 178.913 176.600 0.121 0.000 0.994 121 E CA 1.639 58.209 56.400 0.283 0.000 0.801 121 E CB -0.284 29.524 29.700 0.181 0.000 0.743 121 E HN 0.517 nan 8.360 nan 0.000 0.453 122 L N 0.082 121.335 121.223 0.050 0.000 2.156 122 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 122 L C 2.878 179.686 176.870 -0.104 0.000 1.095 122 L CA 0.872 55.704 54.840 -0.013 0.000 0.770 122 L CB -0.323 41.727 42.059 -0.016 0.000 0.914 122 L HN 0.092 nan 8.230 nan 0.000 0.439 123 R N 0.078 120.439 120.500 -0.232 0.000 2.081 123 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 123 R C 1.668 177.574 176.300 -0.658 0.000 1.131 123 R CA 1.783 57.560 56.100 -0.538 0.000 0.960 123 R CB -0.048 29.704 30.300 -0.913 0.000 0.856 123 R HN 0.190 nan 8.270 nan 0.000 0.436 124 F N -0.765 119.080 119.950 -0.175 0.000 2.678 124 F HA 0.381 4.908 4.527 -0.000 0.000 0.305 124 F C 1.406 177.172 175.800 -0.056 0.000 1.090 124 F CA 0.326 58.225 58.000 -0.167 0.000 1.272 124 F CB 0.818 39.641 39.000 -0.296 0.000 1.060 124 F HN 0.289 nan 8.300 nan 0.000 0.576 125 G N 1.254 110.113 108.800 0.099 0.000 2.168 125 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 125 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 125 G C 0.127 175.095 174.900 0.114 0.000 0.997 125 G CA 0.718 45.869 45.100 0.084 0.000 0.708 125 G HN 0.504 nan 8.290 nan 0.000 0.520 126 E N -0.271 120.037 120.200 0.180 0.000 2.352 126 E HA 0.597 4.947 4.350 -0.000 0.000 0.280 126 E C -3.028 173.719 176.600 0.246 0.000 0.930 126 E CA -2.217 54.285 56.400 0.171 0.000 0.765 126 E CB 2.260 32.048 29.700 0.147 0.000 1.219 126 E HN 0.037 nan 8.360 nan 0.000 0.434 127 P HA 0.167 nan 4.420 nan 0.000 0.272 127 P C -0.673 176.659 177.300 0.053 0.000 1.223 127 P CA -0.211 62.961 63.100 0.120 0.000 0.784 127 P CB 0.830 32.557 31.700 0.044 0.000 0.923 128 A N 3.731 126.450 122.820 -0.168 0.000 2.425 128 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 128 A C -1.934 175.483 177.584 -0.279 0.000 1.077 128 A CA -1.006 50.679 52.037 -0.587 0.000 0.781 128 A CB -1.631 16.770 19.000 -0.998 0.000 1.020 128 A HN 0.441 nan 8.150 nan 0.000 0.494 129 P HA 0.227 nan 4.420 nan 0.000 0.264 129 P C -0.070 177.147 177.300 -0.139 0.000 1.179 129 P CA 0.546 63.560 63.100 -0.144 0.000 0.763 129 P CB 0.356 31.982 31.700 -0.123 0.000 0.806 130 A N 3.760 126.526 122.820 -0.089 0.000 2.366 130 A HA 0.234 4.554 4.320 -0.000 0.000 0.249 130 A C 0.609 178.153 177.584 -0.066 0.000 1.084 130 A CA -0.364 51.630 52.037 -0.073 0.000 0.794 130 A CB -0.265 18.707 19.000 -0.048 0.000 1.034 130 A HN 0.684 nan 8.150 nan 0.000 0.491 131 R N -0.832 119.634 120.500 -0.056 0.000 3.525 131 R HA -0.127 4.213 4.340 -0.000 0.000 0.276 131 R C -0.667 175.605 176.300 -0.046 0.000 1.116 131 R CA 0.583 56.658 56.100 -0.043 0.000 0.745 131 R CB -1.503 28.778 30.300 -0.032 0.000 1.185 131 R HN 0.623 nan 8.270 nan 0.000 0.454 132 R N 0.828 121.290 120.500 -0.063 0.000 2.532 132 R HA 0.322 4.662 4.340 -0.000 0.000 0.295 132 R C 0.811 177.085 176.300 -0.043 0.000 0.968 132 R CA -0.437 55.628 56.100 -0.059 0.000 0.916 132 R CB 1.539 31.785 30.300 -0.090 0.000 1.124 132 R HN 0.285 nan 8.270 nan 0.000 0.463 133 S N -0.108 115.577 115.700 -0.025 0.000 2.608 133 S HA 0.081 4.551 4.470 -0.000 0.000 0.261 133 S C 1.460 176.059 174.600 -0.002 0.000 1.314 133 S CA -0.750 57.444 58.200 -0.010 0.000 0.992 133 S CB 0.713 63.911 63.200 -0.003 0.000 0.935 133 S HN 0.253 nan 8.310 nan 0.000 0.564 134 V N 1.600 121.522 119.914 0.014 0.000 2.332 134 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 134 V C 2.715 178.830 176.094 0.034 0.000 1.055 134 V CA 2.376 64.695 62.300 0.032 0.000 1.038 134 V CB -1.240 30.607 31.823 0.041 0.000 0.651 134 V HN 0.915 nan 8.190 nan 0.000 0.450 135 E N -0.465 119.749 120.200 0.024 0.000 2.077 135 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 135 E C 2.326 178.944 176.600 0.030 0.000 0.989 135 E CA 1.276 57.692 56.400 0.026 0.000 0.800 135 E CB -0.157 29.554 29.700 0.019 0.000 0.746 135 E HN 0.675 nan 8.360 nan 0.000 0.452 136 Q N 0.354 120.166 119.800 0.020 0.000 2.119 136 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 136 Q C 2.277 178.297 176.000 0.034 0.000 0.972 136 Q CA 0.871 56.684 55.803 0.017 0.000 0.847 136 Q CB -0.011 28.725 28.738 -0.004 0.000 0.903 136 Q HN 0.295 nan 8.270 nan 0.000 0.433 137 L N 0.061 121.306 121.223 0.036 0.000 2.201 137 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 137 L C 2.565 179.554 176.870 0.197 0.000 1.105 137 L CA 0.865 55.761 54.840 0.093 0.000 0.775 137 L CB -0.312 41.782 42.059 0.058 0.000 0.913 137 L HN 0.165 nan 8.230 nan 0.000 0.440 138 R N 0.231 120.806 120.500 0.125 0.000 2.075 138 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 138 R C 2.315 178.680 176.300 0.108 0.000 1.126 138 R CA 1.342 57.508 56.100 0.111 0.000 0.963 138 R CB -0.464 29.868 30.300 0.053 0.000 0.858 138 R HN 0.398 nan 8.270 nan 0.000 0.435 139 G N 1.193 110.043 108.800 0.083 0.000 2.476 139 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 139 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 139 G C 1.452 176.400 174.900 0.080 0.000 1.164 139 G CA 1.018 46.160 45.100 0.070 0.000 0.768 139 G HN 0.266 nan 8.290 nan 0.000 0.560 140 I N 0.589 121.222 120.570 0.104 0.000 2.179 140 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 140 I C 2.685 178.854 176.117 0.086 0.000 1.088 140 I CA 1.611 62.972 61.300 0.102 0.000 1.357 140 I CB -0.257 37.840 38.000 0.162 0.000 1.051 140 I HN 0.371 nan 8.210 nan 0.000 0.409 141 E N 1.268 121.587 120.200 0.198 0.000 2.058 141 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 141 E C 2.268 178.950 176.600 0.135 0.000 0.997 141 E CA 1.572 58.087 56.400 0.192 0.000 0.801 141 E CB -0.342 29.526 29.700 0.280 0.000 0.746 141 E HN 0.457 nan 8.360 nan 0.000 0.450 142 G N 0.491 109.363 108.800 0.120 0.000 2.480 142 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.216 142 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.216 142 G C 1.740 176.693 174.900 0.089 0.000 1.200 142 G CA 1.236 46.404 45.100 0.113 0.000 0.782 142 G HN 0.414 nan 8.290 nan 0.000 0.554 143 S N 0.306 116.039 115.700 0.056 0.000 2.365 143 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 143 S C 2.464 177.059 174.600 -0.008 0.000 1.039 143 S CA 1.779 59.997 58.200 0.030 0.000 1.033 143 S CB -0.290 62.916 63.200 0.010 0.000 0.887 143 S HN 0.466 nan 8.310 nan 0.000 0.447 144 R N -0.076 120.382 120.500 -0.069 0.000 2.092 144 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 144 R C 2.332 178.561 176.300 -0.118 0.000 1.119 144 R CA 1.409 57.418 56.100 -0.151 0.000 0.970 144 R CB -0.627 29.442 30.300 -0.385 0.000 0.864 144 R HN 0.361 nan 8.270 nan 0.000 0.440 145 V N 1.152 121.031 119.914 -0.058 0.000 2.343 145 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 145 V C 2.342 178.410 176.094 -0.043 0.000 1.051 145 V CA 1.689 63.902 62.300 -0.145 0.000 1.036 145 V CB -0.455 31.367 31.823 -0.002 0.000 0.654 145 V HN 0.308 nan 8.190 nan 0.000 0.451 146 R N 0.096 120.676 120.500 0.134 0.000 2.091 146 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 146 R C 2.441 178.845 176.300 0.174 0.000 1.136 146 R CA 1.485 57.744 56.100 0.265 0.000 0.959 146 R CB -0.645 29.792 30.300 0.228 0.000 0.856 146 R HN 0.541 nan 8.270 nan 0.000 0.437 147 A N 0.610 123.460 122.820 0.050 0.000 1.908 147 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 147 A C 2.198 179.745 177.584 -0.061 0.000 1.181 147 A CA 2.054 54.091 52.037 0.001 0.000 0.627 147 A CB -0.835 18.140 19.000 -0.042 0.000 0.818 147 A HN 0.297 nan 8.150 nan 0.000 0.445 148 T N -1.202 113.254 114.554 -0.163 0.000 2.777 148 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 148 T C 1.751 176.317 174.700 -0.224 0.000 1.040 148 T CA 1.661 63.598 62.100 -0.272 0.000 1.141 148 T CB -0.455 68.082 68.868 -0.551 0.000 0.868 148 T HN 0.499 nan 8.240 nan 0.000 0.444 149 Y N 1.707 121.933 120.300 -0.124 0.000 2.128 149 Y HA -0.023 4.527 4.550 -0.000 0.000 0.284 149 Y C 2.772 178.314 175.900 -0.598 0.000 1.154 149 Y CA 0.410 58.322 58.100 -0.314 0.000 1.149 149 Y CB -1.101 37.300 38.460 -0.099 0.000 0.976 149 Y HN 0.210 nan 8.280 nan 0.000 0.505 150 A N -0.544 122.208 122.820 -0.113 0.000 1.933 150 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 150 A C 2.224 179.736 177.584 -0.120 0.000 1.175 150 A CA 1.604 53.600 52.037 -0.067 0.000 0.628 150 A CB -1.002 18.081 19.000 0.139 0.000 0.814 150 A HN 0.421 nan 8.150 nan 0.000 0.444 151 L N -0.360 120.781 121.223 -0.137 0.000 2.072 151 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 151 L C 2.238 178.986 176.870 -0.203 0.000 1.079 151 L CA 1.511 56.270 54.840 -0.136 0.000 0.752 151 L CB -0.503 41.485 42.059 -0.118 0.000 0.906 151 L HN 0.376 nan 8.230 nan 0.000 0.436 152 L N -0.376 120.637 121.223 -0.350 0.000 2.042 152 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 152 L C 2.683 179.233 176.870 -0.534 0.000 1.076 152 L CA 1.347 55.859 54.840 -0.548 0.000 0.749 152 L CB -0.934 40.436 42.059 -1.149 0.000 0.893 152 L HN 0.419 nan 8.230 nan 0.000 0.432 153 A N -0.080 122.423 122.820 -0.528 0.000 1.902 153 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 153 A C 2.364 179.980 177.584 0.053 0.000 1.181 153 A CA 2.055 54.053 52.037 -0.064 0.000 0.623 153 A CB -0.433 18.562 19.000 -0.009 0.000 0.818 153 A HN 0.329 nan 8.150 nan 0.000 0.443 154 K N -0.546 119.845 120.400 -0.015 0.000 2.026 154 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 154 K C 2.282 178.872 176.600 -0.017 0.000 1.048 154 K CA 1.764 58.054 56.287 0.005 0.000 0.929 154 K CB -0.208 32.284 32.500 -0.014 0.000 0.713 154 K HN 0.617 nan 8.250 nan 0.000 0.439 155 Q N -1.126 118.634 119.800 -0.067 0.000 2.119 155 Q HA -0.149 4.190 4.340 -0.000 0.000 0.201 155 Q C 1.380 177.246 176.000 -0.224 0.000 0.972 155 Q CA 1.465 57.170 55.803 -0.163 0.000 0.847 155 Q CB 0.075 28.668 28.738 -0.242 0.000 0.903 155 Q HN 0.418 nan 8.270 nan 0.000 0.433 156 Y N -0.722 119.566 120.300 -0.021 0.000 2.466 156 Y HA 0.186 4.736 4.550 -0.000 0.000 0.272 156 Y C 1.182 177.126 175.900 0.074 0.000 1.169 156 Y CA 0.431 58.560 58.100 0.049 0.000 1.285 156 Y CB 0.695 39.237 38.460 0.137 0.000 1.078 156 Y HN 0.161 nan 8.280 nan 0.000 0.523 157 G N 1.107 110.001 108.800 0.157 0.000 2.314 157 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 157 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 157 G C -0.548 174.454 174.900 0.169 0.000 1.059 157 G CA 0.258 45.435 45.100 0.129 0.000 0.982 157 G HN 0.131 nan 8.290 nan 0.000 0.505 158 V N 0.511 120.562 119.914 0.229 0.000 2.513 158 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 158 V C 0.967 177.215 176.094 0.257 0.000 1.035 158 V CA -0.321 62.126 62.300 0.245 0.000 0.889 158 V CB 1.871 33.899 31.823 0.343 0.000 0.988 158 V HN 0.416 nan 8.190 nan 0.000 0.440 159 T N 5.034 119.713 114.554 0.208 0.000 2.916 159 T HA 0.147 4.497 4.350 -0.000 0.000 0.303 159 T C -0.528 174.370 174.700 0.330 0.000 1.025 159 T CA 0.199 62.426 62.100 0.212 0.000 1.142 159 T CB 0.305 69.247 68.868 0.124 0.000 0.947 159 T HN 0.727 nan 8.240 nan 0.000 0.544 160 W N 3.614 124.961 121.300 0.078 0.000 3.036 160 W HA 0.296 4.956 4.660 -0.000 0.000 0.337 160 W C -1.166 175.387 176.519 0.056 0.000 1.055 160 W CA -0.697 56.698 57.345 0.084 0.000 1.248 160 W CB 0.996 30.547 29.460 0.153 0.000 1.335 160 W HN 0.741 nan 8.180 nan 0.000 0.446 161 N N 3.643 122.060 118.700 -0.471 0.000 2.338 161 N HA 0.412 5.152 4.740 -0.000 0.000 0.251 161 N C 0.161 175.257 175.510 -0.690 0.000 1.199 161 N CA 0.273 53.071 53.050 -0.421 0.000 0.879 161 N CB 1.132 39.482 38.487 -0.228 0.000 1.159 161 N HN 0.620 nan 8.380 nan 0.000 0.514 162 G N 0.901 108.788 108.800 -1.522 0.000 2.612 162 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 162 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 162 G C -1.100 173.103 174.900 -1.163 0.000 1.274 162 G CA -1.152 43.293 45.100 -1.093 0.000 0.849 162 G HN 0.234 nan 8.290 nan 0.000 0.595 163 R N 0.332 120.577 120.500 -0.425 0.000 2.438 163 R HA 0.717 5.057 4.340 -0.000 0.000 0.287 163 R C 1.124 177.309 176.300 -0.192 0.000 1.077 163 R CA 1.135 57.093 56.100 -0.236 0.000 1.034 163 R CB -0.003 30.288 30.300 -0.015 0.000 0.993 163 R HN 1.332 nan 8.270 nan 0.000 0.459 174 D N 1.388 121.750 120.400 -0.063 0.000 2.795 174 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 174 D C 1.940 178.210 176.300 -0.050 0.000 1.108 174 D CA 1.007 54.975 54.000 -0.054 0.000 0.832 174 D CB 1.003 41.761 40.800 -0.071 0.000 1.183 174 D HN 0.305 nan 8.370 nan 0.000 0.503 175 T N 3.422 117.951 114.554 -0.042 0.000 2.653 175 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 175 T C 1.932 176.581 174.700 -0.085 0.000 1.035 175 T CA 1.181 63.248 62.100 -0.055 0.000 1.154 175 T CB -0.138 68.704 68.868 -0.044 0.000 0.862 175 T HN 0.501 nan 8.240 nan 0.000 0.441 176 I N 1.871 122.393 120.570 -0.081 0.000 2.179 176 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 176 I C 1.825 177.860 176.117 -0.135 0.000 1.088 176 I CA 1.530 62.733 61.300 -0.161 0.000 1.357 176 I CB -0.532 37.399 38.000 -0.114 0.000 1.051 176 I HN 0.147 nan 8.210 nan 0.000 0.409 177 N N -0.051 118.617 118.700 -0.054 0.000 2.223 177 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 177 N C 1.807 177.272 175.510 -0.075 0.000 1.016 177 N CA 1.299 54.314 53.050 -0.059 0.000 0.863 177 N CB -0.162 38.273 38.487 -0.087 0.000 0.983 177 N HN 0.511 nan 8.380 nan 0.000 0.429 178 Q N -0.333 119.422 119.800 -0.076 0.000 2.084 178 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 178 Q C 1.939 177.885 176.000 -0.091 0.000 0.978 178 Q CA 1.164 56.925 55.803 -0.070 0.000 0.844 178 Q CB -0.130 28.570 28.738 -0.063 0.000 0.898 178 Q HN 0.503 nan 8.270 nan 0.000 0.426 179 C N 0.042 119.266 119.300 -0.126 0.000 2.446 179 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 179 C C 2.496 177.391 174.990 -0.160 0.000 1.275 179 C CA 0.320 59.246 59.018 -0.154 0.000 1.727 179 C CB -0.790 26.826 27.740 -0.206 0.000 2.010 179 C HN 0.468 nan 8.230 nan 0.000 0.486 180 I N 0.923 121.393 120.570 -0.167 0.000 2.142 180 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 180 I C 2.591 178.646 176.117 -0.104 0.000 1.078 180 I CA 1.619 62.841 61.300 -0.130 0.000 1.343 180 I CB -0.635 37.315 38.000 -0.083 0.000 1.046 180 I HN 0.225 nan 8.210 nan 0.000 0.405 181 S N 0.830 116.483 115.700 -0.079 0.000 2.368 181 S HA -0.296 4.174 4.470 -0.000 0.000 0.226 181 S C 2.234 176.793 174.600 -0.069 0.000 1.044 181 S CA 1.723 59.887 58.200 -0.061 0.000 1.062 181 S CB -0.587 62.594 63.200 -0.030 0.000 0.931 181 S HN 0.578 nan 8.310 nan 0.000 0.440 182 A N 1.267 124.047 122.820 -0.067 0.000 1.933 182 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 182 A C 2.346 179.892 177.584 -0.063 0.000 1.175 182 A CA 1.730 53.736 52.037 -0.050 0.000 0.628 182 A CB -1.021 17.937 19.000 -0.070 0.000 0.814 182 A HN 0.534 nan 8.150 nan 0.000 0.444 183 A N -0.309 122.448 122.820 -0.104 0.000 1.873 183 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 183 A C 2.450 179.954 177.584 -0.133 0.000 1.186 183 A CA 2.430 54.399 52.037 -0.114 0.000 0.616 183 A CB -1.283 17.635 19.000 -0.137 0.000 0.823 183 A HN 0.740 nan 8.150 nan 0.000 0.442 184 T N -3.242 111.175 114.554 -0.229 0.000 2.942 184 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 184 T C 2.051 176.323 174.700 -0.714 0.000 1.062 184 T CA 1.676 63.493 62.100 -0.471 0.000 1.139 184 T CB -0.533 68.024 68.868 -0.519 0.000 0.883 184 T HN 0.353 nan 8.240 nan 0.000 0.468 185 S N 0.265 115.750 115.700 -0.359 0.000 2.370 185 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 185 S C 2.264 176.876 174.600 0.021 0.000 1.033 185 S CA 1.355 59.488 58.200 -0.112 0.000 1.011 185 S CB -1.178 62.050 63.200 0.047 0.000 0.852 185 S HN 0.747 nan 8.310 nan 0.000 0.457 186 C N 0.989 120.334 119.300 0.074 0.000 2.413 186 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 186 C C 2.508 177.645 174.990 0.244 0.000 1.228 186 C CA 1.007 60.164 59.018 0.233 0.000 1.731 186 C CB -1.648 26.274 27.740 0.305 0.000 2.042 186 C HN 0.686 nan 8.230 nan 0.000 0.468 187 L N 0.257 121.607 121.223 0.210 0.000 2.012 187 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 187 L C 2.377 179.312 176.870 0.108 0.000 1.073 187 L CA 2.111 57.028 54.840 0.128 0.000 0.748 187 L CB -1.222 40.888 42.059 0.085 0.000 0.891 187 L HN 0.358 nan 8.230 nan 0.000 0.431 188 Y N 0.145 120.475 120.300 0.050 0.000 2.207 188 Y HA -0.098 4.452 4.550 -0.000 0.000 0.287 188 Y C 2.602 178.488 175.900 -0.024 0.000 1.156 188 Y CA 0.819 58.934 58.100 0.024 0.000 1.182 188 Y CB -1.701 36.814 38.460 0.092 0.000 0.979 188 Y HN 0.267 nan 8.280 nan 0.000 0.521 189 G N -0.062 108.825 108.800 0.146 0.000 2.418 189 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 189 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 189 G C 1.794 176.668 174.900 -0.043 0.000 1.158 189 G CA 1.802 46.923 45.100 0.035 0.000 0.771 189 G HN 0.404 nan 8.290 nan 0.000 0.545 190 V N -1.489 118.366 119.914 -0.098 0.000 2.548 190 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 190 V C 2.602 178.601 176.094 -0.158 0.000 1.055 190 V CA 2.391 64.569 62.300 -0.203 0.000 1.065 190 V CB -1.164 30.382 31.823 -0.461 0.000 0.681 190 V HN 0.226 nan 8.190 nan 0.000 0.462 191 T N 0.433 114.922 114.554 -0.108 0.000 2.777 191 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 191 T C 1.809 176.460 174.700 -0.082 0.000 1.040 191 T CA 2.014 64.060 62.100 -0.089 0.000 1.141 191 T CB -0.275 68.566 68.868 -0.045 0.000 0.868 191 T HN 0.749 nan 8.240 nan 0.000 0.444 192 E N 0.973 121.137 120.200 -0.060 0.000 2.077 192 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 192 E C 2.451 179.026 176.600 -0.042 0.000 0.989 192 E CA 0.940 57.308 56.400 -0.053 0.000 0.800 192 E CB -0.237 29.434 29.700 -0.048 0.000 0.746 192 E HN 0.448 nan 8.360 nan 0.000 0.452 193 A N 1.381 124.167 122.820 -0.057 0.000 1.884 193 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 193 A C 2.431 179.988 177.584 -0.044 0.000 1.197 193 A CA 2.372 54.374 52.037 -0.058 0.000 0.637 193 A CB -1.028 17.922 19.000 -0.082 0.000 0.827 193 A HN 0.443 nan 8.150 nan 0.000 0.450 194 A N -0.639 122.151 122.820 -0.050 0.000 1.930 194 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 194 A C 2.129 179.726 177.584 0.022 0.000 1.175 194 A CA 1.445 53.465 52.037 -0.029 0.000 0.627 194 A CB -0.552 18.418 19.000 -0.050 0.000 0.815 194 A HN 0.511 nan 8.150 nan 0.000 0.443 195 I N -0.532 120.060 120.570 0.036 0.000 2.315 195 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 195 I C 2.335 178.541 176.117 0.148 0.000 1.117 195 I CA 0.966 62.356 61.300 0.150 0.000 1.404 195 I CB -0.196 37.889 38.000 0.141 0.000 1.071 195 I HN 0.292 nan 8.210 nan 0.000 0.419 196 L N 0.192 121.451 121.223 0.060 0.000 2.072 196 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 196 L C 2.830 179.694 176.870 -0.010 0.000 1.079 196 L CA 1.177 56.032 54.840 0.025 0.000 0.752 196 L CB -0.648 41.411 42.059 -0.001 0.000 0.906 196 L HN 0.210 nan 8.230 nan 0.000 0.436 197 A N 0.156 122.967 122.820 -0.014 0.000 1.908 197 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 197 A C 2.433 179.987 177.584 -0.050 0.000 1.181 197 A CA 1.759 53.776 52.037 -0.033 0.000 0.627 197 A CB -0.711 18.272 19.000 -0.029 0.000 0.818 197 A HN 0.408 nan 8.150 nan 0.000 0.445 198 A N -1.942 120.858 122.820 -0.032 0.000 2.172 198 A HA 0.339 4.659 4.320 -0.000 0.000 0.216 198 A C 1.887 179.241 177.584 -0.383 0.000 1.154 198 A CA 1.521 53.499 52.037 -0.097 0.000 0.701 198 A CB -0.931 18.138 19.000 0.114 0.000 0.789 198 A HN 2.003 nan 8.150 nan 0.000 0.465 199 G N -3.289 105.336 108.800 -0.293 0.000 2.134 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 199 G C -0.151 174.537 174.900 -0.353 0.000 0.993 199 G CA 0.217 45.123 45.100 -0.324 0.000 0.669 199 G HN 0.406 nan 8.290 nan 0.000 0.519 200 Y N -0.049 120.302 120.300 0.084 0.000 2.596 200 Y HA 0.761 5.311 4.550 0.000 0.000 0.326 200 Y C 0.665 176.606 175.900 0.068 0.000 1.167 200 Y CA -0.852 57.301 58.100 0.089 0.000 1.246 200 Y CB 1.412 39.975 38.460 0.173 0.000 1.347 200 Y HN 0.463 nan 8.280 nan 0.000 0.515 201 A N 1.772 124.725 122.820 0.222 0.000 2.260 201 A HA 0.458 4.778 4.320 -0.000 0.000 0.308 201 A C -2.124 175.538 177.584 0.129 0.000 1.254 201 A CA -1.570 50.531 52.037 0.105 0.000 0.874 201 A CB 0.341 19.355 19.000 0.024 0.000 1.153 201 A HN 0.589 nan 8.150 nan 0.000 0.527 202 P HA -0.173 nan 4.420 nan 0.000 0.218 202 P C 1.367 178.686 177.300 0.032 0.000 1.146 202 P CA 1.991 65.145 63.100 0.091 0.000 0.813 202 P CB 0.344 32.034 31.700 -0.016 0.000 0.778 203 A N -1.456 121.356 122.820 -0.014 0.000 2.178 203 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 203 A C 1.089 178.628 177.584 -0.075 0.000 1.157 203 A CA 0.317 52.321 52.037 -0.055 0.000 0.780 203 A CB -0.690 18.276 19.000 -0.057 0.000 0.828 203 A HN 0.126 nan 8.150 nan 0.000 0.476 204 I N 1.048 121.551 120.570 -0.111 0.000 2.310 204 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 204 I C 0.793 176.697 176.117 -0.355 0.000 1.073 204 I CA -0.393 60.756 61.300 -0.252 0.000 1.216 204 I CB 0.997 38.822 38.000 -0.291 0.000 1.415 204 I HN 0.192 nan 8.210 nan 0.000 0.480 205 G N 3.408 112.053 108.800 -0.257 0.000 2.705 205 G HA2 0.577 4.537 3.960 -0.000 0.000 0.299 205 G HA3 0.577 4.537 3.960 -0.000 0.000 0.299 205 G C -0.236 174.395 174.900 -0.449 0.000 1.315 205 G CA -0.178 44.886 45.100 -0.060 0.000 1.045 205 G HN 0.431 nan 8.290 nan 0.000 0.517 206 F N -2.008 118.012 119.950 0.116 0.000 2.531 206 F HA 0.195 4.722 4.527 -0.000 0.000 0.273 206 F C 2.286 178.125 175.800 0.064 0.000 0.960 206 F CA 0.108 58.143 58.000 0.059 0.000 1.207 206 F CB 0.131 39.167 39.000 0.060 0.000 1.012 206 F HN 0.231 nan 8.300 nan 0.000 0.738 207 V N -0.611 119.471 119.914 0.281 0.000 2.300 207 V HA -0.081 4.039 4.120 -0.000 0.000 0.241 207 V C 0.057 176.129 176.094 -0.036 0.000 1.034 207 V CA 1.022 63.373 62.300 0.086 0.000 1.021 207 V CB -0.527 31.310 31.823 0.022 0.000 0.662 207 V HN 0.149 nan 8.190 nan 0.000 0.458 208 H N 0.849 120.020 119.070 0.169 0.000 2.548 208 H HA 0.529 5.085 4.556 -0.000 0.000 0.331 208 H C 0.274 175.656 175.328 0.090 0.000 1.093 208 H CA 0.336 56.476 56.048 0.152 0.000 1.367 208 H CB 0.758 30.662 29.762 0.236 0.000 1.455 208 H HN 0.464 nan 8.280 nan 0.000 0.519 209 T N -0.750 113.896 114.554 0.154 0.000 2.903 209 T HA 0.517 4.867 4.350 -0.000 0.000 0.299 209 T C 0.848 175.585 174.700 0.062 0.000 1.093 209 T CA -0.509 61.627 62.100 0.059 0.000 1.002 209 T CB 1.757 70.621 68.868 -0.007 0.000 1.127 209 T HN 0.902 nan 8.240 nan 0.000 0.488 210 G N 0.997 109.811 108.800 0.022 0.000 2.141 210 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.242 210 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.242 210 G C -0.163 174.759 174.900 0.036 0.000 0.982 210 G CA 0.247 45.361 45.100 0.024 0.000 0.662 210 G HN 0.873 nan 8.290 nan 0.000 0.527 211 K N -0.601 119.822 120.400 0.037 0.000 2.443 211 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 211 K C -1.948 174.627 176.600 -0.041 0.000 0.972 211 K CA -2.000 54.307 56.287 0.032 0.000 0.833 211 K CB 2.675 35.245 32.500 0.118 0.000 1.317 211 K HN -0.196 nan 8.250 nan 0.000 0.441 212 P HA -0.120 nan 4.420 nan 0.000 0.217 212 P C 0.411 177.608 177.300 -0.171 0.000 1.148 212 P CA 1.329 64.375 63.100 -0.089 0.000 0.828 212 P CB 0.260 31.920 31.700 -0.067 0.000 0.783 213 L N -2.420 118.608 121.223 -0.325 0.000 3.014 213 L HA 0.231 4.571 4.340 -0.000 0.000 0.263 213 L C 1.730 178.093 176.870 -0.845 0.000 1.207 213 L CA -0.063 54.420 54.840 -0.595 0.000 1.017 213 L CB -0.233 41.347 42.059 -0.797 0.000 1.360 213 L HN -0.165 nan 8.230 nan 0.000 0.560 214 S N 1.000 116.443 115.700 -0.430 0.000 2.407 214 S HA -0.289 4.181 4.470 -0.000 0.000 0.244 214 S C 1.724 176.318 174.600 -0.010 0.000 1.077 214 S CA 2.214 60.333 58.200 -0.135 0.000 1.159 214 S CB -0.355 62.865 63.200 0.033 0.000 1.045 214 S HN 0.514 nan 8.310 nan 0.000 0.438 215 F N 1.873 121.734 119.950 -0.149 0.000 2.234 215 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 215 F C 2.153 177.896 175.800 -0.095 0.000 1.087 215 F CA 0.383 58.359 58.000 -0.040 0.000 1.340 215 F CB -0.631 38.370 39.000 0.001 0.000 1.031 215 F HN -0.016 nan 8.300 nan 0.000 0.500 216 V N -0.536 119.217 119.914 -0.267 0.000 2.295 216 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 216 V C 2.249 178.143 176.094 -0.333 0.000 1.049 216 V CA 1.887 63.968 62.300 -0.365 0.000 1.024 216 V CB -1.107 30.474 31.823 -0.404 0.000 0.648 216 V HN 0.261 nan 8.190 nan 0.000 0.447 217 Y N 0.634 120.672 120.300 -0.437 0.000 2.207 217 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 217 Y C 2.455 178.192 175.900 -0.272 0.000 1.156 217 Y CA 1.004 58.772 58.100 -0.554 0.000 1.182 217 Y CB -1.101 36.786 38.460 -0.954 0.000 0.979 217 Y HN 0.320 nan 8.280 nan 0.000 0.521 218 D N -0.336 120.110 120.400 0.076 0.000 2.117 218 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 218 D C 2.241 178.566 176.300 0.041 0.000 0.987 218 D CA 1.093 55.235 54.000 0.237 0.000 0.829 218 D CB -0.148 40.846 40.800 0.323 0.000 0.961 218 D HN 0.173 nan 8.370 nan 0.000 0.460 219 I N 0.698 121.179 120.570 -0.147 0.000 2.333 219 I HA -0.075 4.095 4.170 -0.000 0.000 0.246 219 I C 2.362 178.438 176.117 -0.067 0.000 1.106 219 I CA 0.554 61.742 61.300 -0.186 0.000 1.411 219 I CB -1.084 36.690 38.000 -0.377 0.000 1.082 219 I HN -0.117 nan 8.210 nan 0.000 0.420 220 A N 0.804 123.617 122.820 -0.011 0.000 1.902 220 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 220 A C 1.868 179.518 177.584 0.109 0.000 1.181 220 A CA 1.848 53.941 52.037 0.093 0.000 0.623 220 A CB -0.644 18.525 19.000 0.280 0.000 0.818 220 A HN 0.327 nan 8.150 nan 0.000 0.443 221 D N 0.042 120.522 120.400 0.134 0.000 2.265 221 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 221 D C 1.633 177.966 176.300 0.055 0.000 0.977 221 D CA 0.778 54.861 54.000 0.138 0.000 0.871 221 D CB -0.352 40.573 40.800 0.208 0.000 0.925 221 D HN 0.572 nan 8.370 nan 0.000 0.485 222 I N 0.501 121.073 120.570 0.004 0.000 2.286 222 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 222 I C 2.174 178.262 176.117 -0.048 0.000 1.115 222 I CA 1.050 62.310 61.300 -0.066 0.000 1.392 222 I CB -0.143 37.820 38.000 -0.062 0.000 1.065 222 I HN 0.101 nan 8.210 nan 0.000 0.418 223 I N -3.400 117.170 120.570 -0.001 0.000 4.323 223 I HA 0.124 4.294 4.170 -0.000 0.000 0.328 223 I C 2.090 178.224 176.117 0.030 0.000 1.310 223 I CA 0.045 61.352 61.300 0.012 0.000 1.186 223 I CB -0.139 37.864 38.000 0.006 0.000 1.130 223 I HN -0.106 nan 8.210 nan 0.000 0.411 224 K N 1.643 122.052 120.400 0.016 0.000 2.117 224 K HA -0.219 4.101 4.320 -0.000 0.000 0.215 224 K C 1.463 177.947 176.600 -0.193 0.000 1.053 224 K CA 2.523 58.754 56.287 -0.094 0.000 0.935 224 K CB -0.334 32.076 32.500 -0.149 0.000 0.719 224 K HN 0.418 nan 8.250 nan 0.000 0.460 225 F N 0.652 120.576 119.950 -0.044 0.000 2.797 225 F HA -0.006 4.521 4.527 -0.000 0.000 0.302 225 F C 1.531 177.308 175.800 -0.037 0.000 1.130 225 F CA 0.147 58.113 58.000 -0.056 0.000 1.387 225 F CB 0.091 39.028 39.000 -0.104 0.000 1.107 225 F HN 0.075 nan 8.300 nan 0.000 0.577 226 D N -0.126 120.341 120.400 0.111 0.000 2.095 226 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 226 D C 2.384 178.719 176.300 0.058 0.000 0.990 226 D CA 2.567 56.610 54.000 0.072 0.000 0.836 226 D CB -0.539 40.289 40.800 0.048 0.000 0.979 226 D HN 0.295 nan 8.370 nan 0.000 0.447 227 T N -3.301 111.273 114.554 0.033 0.000 2.980 227 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 227 T C 1.869 176.556 174.700 -0.022 0.000 0.962 227 T CA 0.021 62.132 62.100 0.017 0.000 0.932 227 T CB -0.325 68.553 68.868 0.016 0.000 1.188 227 T HN -0.035 nan 8.240 nan 0.000 0.500 228 V N 2.035 121.923 119.914 -0.042 0.000 2.307 228 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 228 V C 2.831 178.856 176.094 -0.115 0.000 1.045 228 V CA 1.674 63.925 62.300 -0.081 0.000 1.024 228 V CB -0.547 31.244 31.823 -0.052 0.000 0.651 228 V HN 0.390 nan 8.190 nan 0.000 0.449 229 V N 0.021 119.833 119.914 -0.170 0.000 2.358 229 V HA -0.104 4.015 4.120 -0.000 0.000 0.246 229 V C 0.093 176.214 176.094 0.045 0.000 1.047 229 V CA 2.070 64.286 62.300 -0.139 0.000 1.035 229 V CB -1.778 29.787 31.823 -0.430 0.000 0.658 229 V HN 0.472 nan 8.190 nan 0.000 0.452 230 P HA -0.236 nan 4.420 nan 0.000 0.216 230 P C 1.712 178.945 177.300 -0.112 0.000 1.157 230 P CA 1.685 64.785 63.100 0.000 0.000 0.880 230 P CB -0.047 31.695 31.700 0.071 0.000 0.791 231 K N -0.052 120.304 120.400 -0.074 0.000 2.103 231 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 231 K C 1.874 178.384 176.600 -0.150 0.000 1.048 231 K CA 1.758 57.983 56.287 -0.102 0.000 0.930 231 K CB -1.243 31.201 32.500 -0.093 0.000 0.716 231 K HN -0.031 nan 8.250 nan 0.000 0.444 232 A N -0.249 122.478 122.820 -0.154 0.000 1.908 232 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 232 A C 2.111 179.486 177.584 -0.348 0.000 1.181 232 A CA 1.627 53.525 52.037 -0.231 0.000 0.627 232 A CB -0.879 17.974 19.000 -0.246 0.000 0.818 232 A HN 0.362 nan 8.150 nan 0.000 0.445 233 F N -0.174 119.545 119.950 -0.385 0.000 2.146 233 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 233 F C 2.409 177.878 175.800 -0.552 0.000 1.096 233 F CA 1.655 59.333 58.000 -0.538 0.000 1.275 233 F CB -0.253 38.225 39.000 -0.870 0.000 1.008 233 F HN 0.367 nan 8.300 nan 0.000 0.480 234 E N 0.755 120.670 120.200 -0.475 0.000 2.118 234 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 234 E C 2.192 178.776 176.600 -0.027 0.000 0.992 234 E CA 1.591 57.928 56.400 -0.104 0.000 0.804 234 E CB -0.252 29.462 29.700 0.024 0.000 0.741 234 E HN 0.454 nan 8.360 nan 0.000 0.458 235 I N 0.485 120.998 120.570 -0.095 0.000 2.333 235 I HA -0.141 4.029 4.170 -0.000 0.000 0.246 235 I C 2.546 178.620 176.117 -0.072 0.000 1.106 235 I CA 0.776 62.031 61.300 -0.076 0.000 1.411 235 I CB -0.196 37.742 38.000 -0.103 0.000 1.082 235 I HN 0.115 nan 8.210 nan 0.000 0.420 236 A N 1.666 124.415 122.820 -0.117 0.000 1.972 236 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 236 A C 2.318 179.887 177.584 -0.024 0.000 1.169 236 A CA 1.677 53.653 52.037 -0.103 0.000 0.635 236 A CB -0.685 18.197 19.000 -0.198 0.000 0.810 236 A HN 0.531 nan 8.150 nan 0.000 0.446 237 R N -0.440 120.076 120.500 0.026 0.000 2.237 237 R HA -0.021 4.319 4.340 -0.000 0.000 0.219 237 R C 1.470 177.802 176.300 0.054 0.000 1.080 237 R CA 1.196 57.344 56.100 0.080 0.000 0.995 237 R CB -0.360 30.039 30.300 0.166 0.000 0.875 237 R HN 0.401 nan 8.270 nan 0.000 0.462 238 R N 1.088 121.606 120.500 0.029 0.000 2.323 238 R HA 0.031 4.371 4.340 -0.000 0.000 0.198 238 R C 0.093 176.395 176.300 0.005 0.000 0.988 238 R CA 0.415 56.525 56.100 0.017 0.000 1.041 238 R CB -0.506 29.798 30.300 0.007 0.000 0.926 238 R HN 0.474 nan 8.270 nan 0.000 0.476 239 N N 1.116 119.817 118.700 0.001 0.000 2.740 239 N HA -0.089 4.651 4.740 -0.000 0.000 0.248 239 N C -2.265 173.236 175.510 -0.015 0.000 1.062 239 N CA -0.276 52.771 53.050 -0.004 0.000 0.704 239 N CB -0.190 38.300 38.487 0.005 0.000 0.968 239 N HN 0.191 nan 8.380 nan 0.000 0.547 240 P HA 0.077 nan 4.420 nan 0.000 0.268 240 P C 1.067 178.348 177.300 -0.032 0.000 1.204 240 P CA 0.308 63.389 63.100 -0.031 0.000 0.768 240 P CB 0.657 32.331 31.700 -0.044 0.000 0.842 241 G N 2.677 111.461 108.800 -0.028 0.000 2.394 241 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 241 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 241 G C 0.344 175.225 174.900 -0.032 0.000 1.165 241 G CA 0.201 45.286 45.100 -0.026 0.000 0.784 241 G HN 0.633 nan 8.290 nan 0.000 0.535 242 E N 0.566 120.744 120.200 -0.037 0.000 3.037 242 E HA 0.178 4.528 4.350 -0.000 0.000 0.220 242 E C -1.840 174.725 176.600 -0.058 0.000 1.142 242 E CA -1.482 54.892 56.400 -0.043 0.000 0.888 242 E CB 1.965 31.642 29.700 -0.038 0.000 1.329 242 E HN 0.184 nan 8.360 nan 0.000 0.409 243 P HA -0.060 nan 4.420 nan 0.000 0.225 243 P C 0.492 177.732 177.300 -0.101 0.000 1.156 243 P CA 0.553 63.605 63.100 -0.081 0.000 0.787 243 P CB 0.469 32.118 31.700 -0.084 0.000 0.802 244 D N 0.143 120.483 120.400 -0.100 0.000 2.123 244 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 244 D C 2.081 178.267 176.300 -0.190 0.000 0.992 244 D CA 0.973 54.895 54.000 -0.130 0.000 0.833 244 D CB -0.280 40.456 40.800 -0.105 0.000 0.954 244 D HN 0.035 nan 8.370 nan 0.000 0.455 245 R N 0.700 121.098 120.500 -0.170 0.000 2.083 245 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 245 R C 2.206 178.396 176.300 -0.183 0.000 1.137 245 R CA 0.930 56.913 56.100 -0.195 0.000 0.951 245 R CB -0.679 29.542 30.300 -0.132 0.000 0.851 245 R HN 0.442 nan 8.270 nan 0.000 0.434 246 E N 0.272 120.389 120.200 -0.138 0.000 2.072 246 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 246 E C 1.957 178.474 176.600 -0.139 0.000 0.985 246 E CA 0.867 57.195 56.400 -0.120 0.000 0.801 246 E CB 0.198 29.843 29.700 -0.092 0.000 0.750 246 E HN 0.010 nan 8.360 nan 0.000 0.452 247 V N 1.180 121.004 119.914 -0.150 0.000 2.332 247 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 247 V C 2.398 178.380 176.094 -0.187 0.000 1.055 247 V CA 2.123 64.328 62.300 -0.159 0.000 1.038 247 V CB -0.486 31.248 31.823 -0.148 0.000 0.651 247 V HN 0.254 nan 8.190 nan 0.000 0.450 248 R N -0.435 119.918 120.500 -0.245 0.000 2.096 248 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 248 R C 2.215 178.393 176.300 -0.204 0.000 1.127 248 R CA 1.329 57.247 56.100 -0.303 0.000 0.968 248 R CB -0.350 29.489 30.300 -0.769 0.000 0.861 248 R HN 0.425 nan 8.270 nan 0.000 0.440 249 L N -0.261 120.850 121.223 -0.187 0.000 2.179 249 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 249 L C 2.571 179.364 176.870 -0.128 0.000 1.096 249 L CA 0.764 55.529 54.840 -0.125 0.000 0.779 249 L CB -0.460 41.537 42.059 -0.105 0.000 0.922 249 L HN 0.234 nan 8.230 nan 0.000 0.443 250 A N -0.521 122.211 122.820 -0.148 0.000 1.873 250 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 250 A C 2.408 179.850 177.584 -0.237 0.000 1.186 250 A CA 1.743 53.688 52.037 -0.154 0.000 0.616 250 A CB -1.094 17.823 19.000 -0.138 0.000 0.823 250 A HN 0.500 nan 8.150 nan 0.000 0.442 251 C N -1.034 118.075 119.300 -0.318 0.000 2.429 251 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 251 C C 2.798 177.290 174.990 -0.831 0.000 1.262 251 C CA 1.104 59.737 59.018 -0.641 0.000 1.733 251 C CB -1.278 26.123 27.740 -0.564 0.000 2.010 251 C HN 0.694 nan 8.230 nan 0.000 0.483 252 R N 1.180 121.465 120.500 -0.357 0.000 2.096 252 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 252 R C 1.582 177.816 176.300 -0.110 0.000 1.139 252 R CA 2.371 58.398 56.100 -0.122 0.000 0.952 252 R CB -0.524 29.783 30.300 0.011 0.000 0.854 252 R HN 0.477 nan 8.270 nan 0.000 0.436 253 D N 0.299 120.622 120.400 -0.129 0.000 2.117 253 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 253 D C 1.960 178.212 176.300 -0.080 0.000 0.987 253 D CA 1.229 55.182 54.000 -0.078 0.000 0.829 253 D CB -0.173 40.585 40.800 -0.071 0.000 0.961 253 D HN 0.345 nan 8.370 nan 0.000 0.460 254 I N 0.148 120.614 120.570 -0.173 0.000 2.252 254 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 254 I C 1.884 178.017 176.117 0.027 0.000 1.102 254 I CA 0.621 61.851 61.300 -0.116 0.000 1.385 254 I CB -0.131 37.753 38.000 -0.193 0.000 1.064 254 I HN -0.113 nan 8.210 nan 0.000 0.414 255 F N 0.811 120.761 119.950 0.000 0.000 2.216 255 F HA -0.159 4.368 4.527 0.000 0.000 0.300 255 F C 2.603 178.403 175.800 -0.000 0.000 1.085 255 F CA 1.123 59.123 58.000 -0.001 0.000 1.326 255 F CB -1.071 37.930 39.000 0.002 0.000 1.027 255 F HN 0.023 nan 8.300 nan 0.000 0.497 256 R N 0.537 121.136 120.500 0.165 0.000 2.062 256 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 256 R C 2.410 178.750 176.300 0.067 0.000 1.128 256 R CA 1.766 57.923 56.100 0.094 0.000 0.960 256 R CB -0.206 30.129 30.300 0.057 0.000 0.855 256 R HN 0.337 nan 8.270 nan 0.000 0.432 257 S N -0.197 115.534 115.700 0.052 0.000 2.357 257 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 257 S C 1.998 176.623 174.600 0.043 0.000 1.031 257 S CA 1.257 59.478 58.200 0.035 0.000 0.982 257 S CB -0.119 63.092 63.200 0.019 0.000 0.853 257 S HN 0.242 nan 8.310 nan 0.000 0.458 258 S N 1.715 117.452 115.700 0.061 0.000 2.481 258 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 258 S C 0.294 174.929 174.600 0.059 0.000 0.996 258 S CA 0.310 58.547 58.200 0.062 0.000 0.942 258 S CB -0.454 62.798 63.200 0.087 0.000 0.768 258 S HN 0.579 nan 8.310 nan 0.000 0.520 259 K N 0.645 121.085 120.400 0.067 0.000 3.244 259 K HA -0.153 4.167 4.320 -0.000 0.000 0.270 259 K C 0.343 176.961 176.600 0.031 0.000 1.016 259 K CA 0.680 56.995 56.287 0.046 0.000 0.754 259 K CB -2.449 30.067 32.500 0.027 0.000 1.326 259 K HN 0.334 nan 8.250 nan 0.000 0.465 260 T N 0.559 115.141 114.554 0.047 0.000 2.788 260 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 260 T C 1.924 176.579 174.700 -0.075 0.000 1.044 260 T CA 1.329 63.424 62.100 -0.008 0.000 1.139 260 T CB 0.031 68.884 68.868 -0.025 0.000 0.867 260 T HN 0.320 nan 8.240 nan 0.000 0.454 261 L N 0.794 121.967 121.223 -0.084 0.000 2.017 261 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 261 L C 3.070 179.910 176.870 -0.050 0.000 1.073 261 L CA 1.282 56.069 54.840 -0.088 0.000 0.745 261 L CB -0.692 41.319 42.059 -0.081 0.000 0.894 261 L HN 0.231 nan 8.230 nan 0.000 0.432 262 A N -0.328 122.476 122.820 -0.027 0.000 1.978 262 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 262 A C 2.386 179.962 177.584 -0.014 0.000 1.170 262 A CA 1.954 53.982 52.037 -0.015 0.000 0.636 262 A CB -0.455 18.542 19.000 -0.005 0.000 0.810 262 A HN 0.341 nan 8.150 nan 0.000 0.448 263 K N -0.565 119.825 120.400 -0.017 0.000 2.103 263 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 263 K C 1.801 178.387 176.600 -0.023 0.000 1.052 263 K CA 0.973 57.252 56.287 -0.014 0.000 0.945 263 K CB -0.219 32.275 32.500 -0.010 0.000 0.722 263 K HN 0.492 nan 8.250 nan 0.000 0.443 264 L N 1.134 122.333 121.223 -0.040 0.000 2.109 264 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 264 L C 2.193 179.048 176.870 -0.026 0.000 1.086 264 L CA 0.396 55.207 54.840 -0.050 0.000 0.760 264 L CB -0.357 41.655 42.059 -0.079 0.000 0.910 264 L HN 0.172 nan 8.230 nan 0.000 0.437 265 I N 0.497 121.060 120.570 -0.013 0.000 2.099 265 I HA -0.192 3.978 4.170 -0.000 0.000 0.239 265 I C -0.022 176.115 176.117 0.034 0.000 1.066 265 I CA 1.846 63.155 61.300 0.015 0.000 1.324 265 I CB -2.947 35.057 38.000 0.007 0.000 1.037 265 I HN 0.254 nan 8.210 nan 0.000 0.401 266 P HA -0.107 nan 4.420 nan 0.000 0.220 266 P C 2.168 179.482 177.300 0.023 0.000 1.152 266 P CA 0.944 64.061 63.100 0.027 0.000 0.812 266 P CB -0.093 31.617 31.700 0.017 0.000 0.792 267 L N -0.024 121.202 121.223 0.005 0.000 2.042 267 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 267 L C 2.467 179.332 176.870 -0.008 0.000 1.076 267 L CA 1.747 56.581 54.840 -0.009 0.000 0.749 267 L CB -1.296 40.745 42.059 -0.030 0.000 0.893 267 L HN -0.209 nan 8.230 nan 0.000 0.432 268 I N -0.382 120.189 120.570 0.002 0.000 2.179 268 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 268 I C 2.403 178.569 176.117 0.081 0.000 1.088 268 I CA 1.248 62.563 61.300 0.026 0.000 1.357 268 I CB -0.438 37.612 38.000 0.085 0.000 1.051 268 I HN 0.329 nan 8.210 nan 0.000 0.409 269 E N 0.537 120.807 120.200 0.117 0.000 2.106 269 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 269 E C 1.721 178.369 176.600 0.081 0.000 0.984 269 E CA 1.097 57.580 56.400 0.138 0.000 0.806 269 E CB -0.455 29.329 29.700 0.141 0.000 0.750 269 E HN 0.492 nan 8.360 nan 0.000 0.458 270 D N 0.797 121.224 120.400 0.045 0.000 2.117 270 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 270 D C 2.147 178.447 176.300 -0.000 0.000 0.987 270 D CA 0.631 54.645 54.000 0.024 0.000 0.829 270 D CB -0.190 40.619 40.800 0.015 0.000 0.961 270 D HN -0.006 nan 8.370 nan 0.000 0.460 271 V N 0.972 120.874 119.914 -0.021 0.000 2.295 271 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 271 V C 2.602 178.610 176.094 -0.144 0.000 1.049 271 V CA 1.159 63.416 62.300 -0.072 0.000 1.024 271 V CB -0.389 31.395 31.823 -0.065 0.000 0.648 271 V HN 0.196 nan 8.190 nan 0.000 0.447 272 L N 0.069 121.206 121.223 -0.143 0.000 2.093 272 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 272 L C 2.665 179.487 176.870 -0.080 0.000 1.085 272 L CA 1.439 56.131 54.840 -0.246 0.000 0.755 272 L CB -0.851 41.044 42.059 -0.274 0.000 0.904 272 L HN 0.358 nan 8.230 nan 0.000 0.435 273 A N 0.276 123.131 122.820 0.058 0.000 2.070 273 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 273 A C 2.512 180.118 177.584 0.037 0.000 1.159 273 A CA 1.429 53.529 52.037 0.106 0.000 0.656 273 A CB -0.545 18.507 19.000 0.087 0.000 0.800 273 A HN 0.401 nan 8.150 nan 0.000 0.453 274 A N -0.426 122.384 122.820 -0.016 0.000 2.076 274 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 274 A C 2.209 179.775 177.584 -0.030 0.000 1.160 274 A CA 1.613 53.634 52.037 -0.026 0.000 0.653 274 A CB -1.099 17.873 19.000 -0.047 0.000 0.801 274 A HN 0.743 nan 8.150 nan 0.000 0.455 275 G N -1.308 107.462 108.800 -0.050 0.000 2.559 275 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 275 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 275 G C 0.515 175.422 174.900 0.011 0.000 1.126 275 G CA 0.706 45.784 45.100 -0.037 0.000 0.778 275 G HN 0.657 nan 8.290 nan 0.000 0.543 276 E N -1.310 118.910 120.200 0.034 0.000 3.070 276 E HA -0.156 4.194 4.350 -0.000 0.000 0.285 276 E C -0.285 176.355 176.600 0.067 0.000 0.972 276 E CA 0.237 56.664 56.400 0.045 0.000 0.915 276 E CB -1.194 28.521 29.700 0.026 0.000 1.466 276 E HN 0.317 nan 8.360 nan 0.000 0.432 277 I N 1.474 122.112 120.570 0.114 0.000 2.396 277 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 277 I C 1.110 177.332 176.117 0.174 0.000 0.999 277 I CA -0.050 61.346 61.300 0.160 0.000 1.310 277 I CB 1.153 39.292 38.000 0.231 0.000 1.404 277 I HN 0.107 nan 8.210 nan 0.000 0.496 278 Q N 7.178 127.030 119.800 0.087 0.000 2.255 278 Q HA 0.131 4.471 4.340 -0.000 0.000 0.280 278 Q C -2.178 173.762 176.000 -0.100 0.000 1.068 278 Q CA -1.052 54.758 55.803 0.012 0.000 0.911 278 Q CB 0.564 29.301 28.738 -0.002 0.000 1.157 278 Q HN 0.332 nan 8.270 nan 0.000 0.380 279 P HA 0.177 nan 4.420 nan 0.000 0.272 279 P C -2.364 174.695 177.300 -0.402 0.000 1.240 279 P CA -0.936 61.770 63.100 -0.658 0.000 0.791 279 P CB -0.095 31.338 31.700 -0.444 0.000 0.978 280 P HA 0.000 nan 4.420 nan 0.000 0.216 280 P CA 0.000 62.976 63.100 -0.207 0.000 0.800 280 P CB 0.000 31.602 31.700 -0.164 0.000 0.726