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 1ryp_1_V DATA FIRST_RESID -9 DATA SEQUENCE LKKGEVSLGX ASIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK DATA SEQUENCE IWCCRSGSAA DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DATA SEQUENCE DNLTAGIIVA GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK DATA SEQUENCE NFRENMSKEE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DATA SEQUENCE DEYEQL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -9 L C 0.000 176.881 176.870 0.018 0.000 1.165 -9 L CA 0.000 54.851 54.840 0.019 0.000 0.813 -9 L CB 0.000 42.072 42.059 0.021 0.000 0.961 -8 K N 2.913 123.324 120.400 0.018 0.000 2.355 -8 K HA 0.180 4.500 4.320 0.000 0.000 0.270 -8 K C -0.162 176.449 176.600 0.019 0.000 1.003 -8 K CA -0.382 55.915 56.287 0.016 0.000 0.957 -8 K CB 0.512 33.022 32.500 0.016 0.000 0.939 -8 K HN 0.454 nan 8.250 nan 0.000 0.482 -7 K N 1.376 121.786 120.400 0.017 0.000 2.430 -7 K HA -0.092 4.228 4.320 0.000 0.000 0.280 -7 K C 0.604 177.217 176.600 0.021 0.000 1.063 -7 K CA 1.012 57.310 56.287 0.018 0.000 1.071 -7 K CB -0.320 32.190 32.500 0.015 0.000 0.899 -7 K HN 0.823 nan 8.250 nan 0.000 0.473 -6 G N 2.895 111.711 108.800 0.026 0.000 2.176 -6 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 -6 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 -6 G C -0.090 174.831 174.900 0.035 0.000 0.979 -6 G CA 0.614 45.733 45.100 0.031 0.000 0.641 -6 G HN 0.809 nan 8.290 nan 0.000 0.530 -5 E N 0.442 120.661 120.200 0.031 0.000 2.374 -5 E HA 0.538 4.888 4.350 0.000 0.000 0.260 -5 E C 0.347 176.969 176.600 0.038 0.000 1.101 -5 E CA -0.697 55.722 56.400 0.033 0.000 0.907 -5 E CB 1.388 31.104 29.700 0.028 0.000 1.014 -5 E HN 0.225 nan 8.360 nan 0.000 0.427 -4 V N 2.182 122.119 119.914 0.038 0.000 2.585 -4 V HA 0.051 4.171 4.120 0.000 0.000 0.296 -4 V C 0.357 176.471 176.094 0.034 0.000 1.035 -4 V CA 0.129 62.453 62.300 0.039 0.000 1.084 -4 V CB 0.887 32.732 31.823 0.037 0.000 0.953 -4 V HN 0.698 nan 8.190 nan 0.000 0.483 -3 S N 3.758 119.478 115.700 0.033 0.000 2.549 -3 S HA 0.563 5.033 4.470 0.000 0.000 0.297 -3 S C 0.649 175.265 174.600 0.027 0.000 1.115 -3 S CA -0.785 57.433 58.200 0.030 0.000 1.059 -3 S CB 1.306 64.525 63.200 0.033 0.000 1.046 -3 S HN 0.598 nan 8.310 nan 0.000 0.506 -2 L N 3.624 124.863 121.223 0.027 0.000 2.375 -2 L HA 0.282 4.622 4.340 0.000 0.000 0.215 -2 L C 1.541 178.426 176.870 0.025 0.000 1.108 -2 L CA 0.564 55.419 54.840 0.025 0.000 0.830 -2 L CB -0.972 41.103 42.059 0.027 0.000 0.959 -2 L HN 1.026 nan 8.230 nan 0.000 0.457 2 S N 0.793 116.498 115.700 0.007 0.000 2.789 2 S HA 0.669 5.139 4.470 0.000 0.000 0.286 2 S C -0.536 174.049 174.600 -0.025 0.000 1.153 2 S CA -0.279 57.919 58.200 -0.003 0.000 1.084 2 S CB 0.355 63.549 63.200 -0.011 0.000 1.036 2 S HN 1.213 nan 8.310 nan 0.000 0.484 3 I N 0.877 121.433 120.570 -0.022 0.000 2.828 3 I HA 0.857 5.027 4.170 0.000 0.000 0.302 3 I C -0.810 175.292 176.117 -0.026 0.000 1.101 3 I CA -1.279 60.009 61.300 -0.021 0.000 1.031 3 I CB 2.213 40.210 38.000 -0.005 0.000 1.231 3 I HN 0.677 nan 8.210 nan 0.000 0.427 4 M N 3.284 122.876 119.600 -0.014 0.000 2.643 4 M HA 0.903 5.383 4.480 0.000 0.000 0.276 4 M C -2.043 174.282 176.300 0.041 0.000 1.200 4 M CA -0.668 54.635 55.300 0.005 0.000 0.863 4 M CB 2.324 34.928 32.600 0.007 0.000 1.711 4 M HN 0.811 nan 8.290 nan 0.000 0.492 5 A N 1.594 124.459 122.820 0.074 0.000 2.398 5 A HA 0.821 5.141 4.320 0.000 0.000 0.301 5 A C -1.444 176.247 177.584 0.178 0.000 1.041 5 A CA -0.724 51.376 52.037 0.105 0.000 0.711 5 A CB 1.885 20.935 19.000 0.083 0.000 1.240 5 A HN 0.741 nan 8.150 nan 0.000 0.420 6 V N 2.238 122.289 119.914 0.228 0.000 2.531 6 V HA 0.608 4.728 4.120 0.000 0.000 0.301 6 V C 0.504 176.813 176.094 0.358 0.000 1.034 6 V CA -0.262 62.234 62.300 0.326 0.000 0.865 6 V CB 1.826 33.890 31.823 0.402 0.000 0.995 6 V HN 1.097 nan 8.190 nan 0.000 0.424 7 T N 2.183 116.956 114.554 0.365 0.000 2.913 7 T HA 0.790 5.141 4.350 0.000 0.000 0.287 7 T C -0.495 174.491 174.700 0.478 0.000 1.008 7 T CA -0.249 62.070 62.100 0.365 0.000 1.067 7 T CB 1.338 70.344 68.868 0.231 0.000 0.996 7 T HN 0.753 nan 8.240 nan 0.000 0.513 8 F N -0.639 119.383 119.950 0.118 0.000 3.049 8 F HA 0.640 5.167 4.527 0.000 0.000 0.329 8 F C 1.201 177.030 175.800 0.050 0.000 1.208 8 F CA -1.657 56.379 58.000 0.060 0.000 0.956 8 F CB 0.943 39.964 39.000 0.035 0.000 1.469 8 F HN 0.632 nan 8.300 nan 0.000 0.516 9 K N -0.074 120.332 120.400 0.009 0.000 2.009 9 K HA -0.150 4.170 4.320 0.000 0.000 0.210 9 K C 0.927 177.321 176.600 -0.343 0.000 1.049 9 K CA 2.551 58.768 56.287 -0.116 0.000 0.929 9 K CB -0.487 32.026 32.500 0.022 0.000 0.714 9 K HN 0.697 nan 8.250 nan 0.000 0.440 10 D N -0.977 119.004 120.400 -0.699 0.000 2.317 10 D HA 0.068 4.708 4.640 0.000 0.000 0.211 10 D C 1.013 176.868 176.300 -0.741 0.000 0.966 10 D CA 1.072 54.708 54.000 -0.606 0.000 0.876 10 D CB 0.877 41.486 40.800 -0.317 0.000 0.927 10 D HN 0.517 nan 8.370 nan 0.000 0.519 11 G N -1.094 106.988 108.800 -1.196 0.000 2.563 11 G HA2 0.249 4.209 3.960 0.000 0.000 0.068 11 G HA3 0.249 4.209 3.960 0.000 0.000 0.068 11 G C -1.567 173.223 174.900 -0.182 0.000 1.001 11 G CA 0.134 44.976 45.100 -0.430 0.000 1.188 11 G HN 0.169 nan 8.290 nan 0.000 0.512 12 V N 0.691 120.722 119.914 0.196 0.000 3.012 12 V HA 0.769 4.889 4.120 0.000 0.000 0.307 12 V C -1.461 174.852 176.094 0.365 0.000 1.166 12 V CA -0.821 61.706 62.300 0.380 0.000 0.974 12 V CB 1.863 33.831 31.823 0.242 0.000 1.040 12 V HN 0.696 nan 8.190 nan 0.000 0.428 13 I N 5.800 126.537 120.570 0.279 0.000 2.545 13 I HA 0.497 4.667 4.170 0.000 0.000 0.292 13 I C -1.238 174.924 176.117 0.075 0.000 1.040 13 I CA -0.775 60.592 61.300 0.110 0.000 1.068 13 I CB 1.988 39.993 38.000 0.008 0.000 1.251 13 I HN 0.376 nan 8.210 nan 0.000 0.424 14 L N 4.628 125.858 121.223 0.012 0.000 2.325 14 L HA 0.837 5.177 4.340 0.000 0.000 0.278 14 L C 0.383 177.250 176.870 -0.004 0.000 1.023 14 L CA 0.033 54.884 54.840 0.019 0.000 0.811 14 L CB 1.773 43.842 42.059 0.016 0.000 1.249 14 L HN 0.714 nan 8.230 nan 0.000 0.431 15 G N 0.967 109.769 108.800 0.004 0.000 2.659 15 G HA2 0.893 4.853 3.960 0.000 0.000 0.296 15 G HA3 0.893 4.853 3.960 0.000 0.000 0.296 15 G C -1.921 172.966 174.900 -0.020 0.000 1.369 15 G CA -0.208 44.883 45.100 -0.017 0.000 0.937 15 G HN 0.843 nan 8.290 nan 0.000 0.485 16 A N 0.779 123.579 122.820 -0.033 0.000 2.597 16 A HA 0.705 5.025 4.320 0.000 0.000 0.292 16 A C -0.686 176.864 177.584 -0.056 0.000 1.057 16 A CA -0.450 51.567 52.037 -0.034 0.000 0.674 16 A CB 1.295 20.296 19.000 0.000 0.000 1.278 16 A HN 0.945 nan 8.150 nan 0.000 0.416 17 D N -0.216 120.149 120.400 -0.057 0.000 2.440 17 D HA 0.428 5.068 4.640 0.000 0.000 0.269 17 D C 0.558 176.844 176.300 -0.023 0.000 1.249 17 D CA 0.386 54.347 54.000 -0.065 0.000 1.055 17 D CB 1.119 41.884 40.800 -0.058 0.000 1.104 17 D HN 0.949 nan 8.370 nan 0.000 0.561 18 S N -1.845 113.851 115.700 -0.006 0.000 2.977 18 S HA 0.179 4.649 4.470 0.000 0.000 0.250 18 S C 0.105 174.710 174.600 0.008 0.000 1.005 18 S CA -0.864 57.341 58.200 0.007 0.000 1.081 18 S CB 0.011 63.219 63.200 0.013 0.000 1.018 18 S HN 0.547 nan 8.310 nan 0.000 0.539 19 R N 1.804 122.307 120.500 0.005 0.000 2.393 19 R HA 0.604 4.944 4.340 0.000 0.000 0.310 19 R C -0.729 175.567 176.300 -0.006 0.000 0.968 19 R CA -0.022 56.075 56.100 -0.005 0.000 0.867 19 R CB 1.274 31.574 30.300 -0.001 0.000 1.124 19 R HN 0.421 nan 8.270 nan 0.000 0.450 20 T N 0.231 114.771 114.554 -0.023 0.000 2.887 20 T HA 0.628 4.978 4.350 0.000 0.000 0.288 20 T C -0.367 174.312 174.700 -0.035 0.000 1.021 20 T CA -0.693 61.399 62.100 -0.014 0.000 1.000 20 T CB 1.925 70.789 68.868 -0.006 0.000 1.034 20 T HN 0.644 nan 8.240 nan 0.000 0.467 21 T N -1.503 113.046 114.554 -0.009 0.000 2.883 21 T HA 0.726 5.076 4.350 0.000 0.000 0.301 21 T C -0.586 174.136 174.700 0.038 0.000 1.158 21 T CA -0.940 61.158 62.100 -0.004 0.000 1.007 21 T CB 1.628 70.503 68.868 0.011 0.000 1.186 21 T HN 0.988 nan 8.240 nan 0.000 0.499 22 T N -0.692 113.908 114.554 0.077 0.000 3.068 22 T HA 0.683 5.033 4.350 0.000 0.000 0.364 22 T C 0.984 175.753 174.700 0.115 0.000 1.161 22 T CA 0.027 62.188 62.100 0.102 0.000 1.155 22 T CB 0.315 69.266 68.868 0.138 0.000 1.060 22 T HN 1.945 nan 8.240 nan 0.000 0.513 23 G N 2.933 111.782 108.800 0.081 0.000 2.523 23 G HA2 -0.057 3.903 3.960 0.000 0.000 0.271 23 G HA3 -0.057 3.903 3.960 0.000 0.000 0.271 23 G C 0.888 175.838 174.900 0.085 0.000 1.146 23 G CA 0.061 45.208 45.100 0.077 0.000 0.961 23 G HN 1.691 nan 8.290 nan 0.000 0.549 24 A N -0.946 121.935 122.820 0.101 0.000 2.348 24 A HA 0.603 4.923 4.320 0.000 0.000 0.224 24 A C 0.544 178.213 177.584 0.141 0.000 1.227 24 A CA 0.978 53.074 52.037 0.098 0.000 0.885 24 A CB 0.035 19.084 19.000 0.083 0.000 0.933 24 A HN 1.464 nan 8.150 nan 0.000 0.506 25 Y N 0.454 120.767 120.300 0.022 0.000 2.316 25 Y HA 0.515 5.065 4.550 0.000 0.000 0.331 25 Y C -0.129 175.786 175.900 0.024 0.000 1.083 25 Y CA -1.432 56.681 58.100 0.021 0.000 1.206 25 Y CB 0.423 38.894 38.460 0.018 0.000 1.195 25 Y HN 0.139 nan 8.280 nan 0.000 0.497 26 I N 7.556 127.787 120.570 -0.566 0.000 2.278 26 I HA 0.161 4.331 4.170 0.000 0.000 0.296 26 I C 1.151 176.811 176.117 -0.762 0.000 1.121 26 I CA 0.071 61.095 61.300 -0.460 0.000 1.267 26 I CB 0.673 38.509 38.000 -0.273 0.000 1.447 26 I HN 0.909 nan 8.210 nan 0.000 0.509 27 A N 5.381 127.929 122.820 -0.453 0.000 1.972 27 A HA -0.128 4.192 4.320 0.000 0.000 0.219 27 A C 1.047 178.539 177.584 -0.153 0.000 1.169 27 A CA 1.486 53.373 52.037 -0.251 0.000 0.635 27 A CB -0.163 18.823 19.000 -0.023 0.000 0.810 27 A HN 0.686 nan 8.150 nan 0.000 0.446 28 N N -1.554 117.068 118.700 -0.130 0.000 2.455 28 N HA 0.207 4.947 4.740 0.000 0.000 0.285 28 N C 0.082 175.553 175.510 -0.065 0.000 1.080 28 N CA -0.416 52.594 53.050 -0.067 0.000 0.932 28 N CB 1.285 39.759 38.487 -0.023 0.000 1.610 28 N HN 0.324 nan 8.380 nan 0.000 0.493 29 R N 1.172 121.643 120.500 -0.049 0.000 2.362 29 R HA 0.230 4.570 4.340 0.000 0.000 0.227 29 R C 0.319 176.623 176.300 0.006 0.000 0.905 29 R CA 0.247 56.331 56.100 -0.027 0.000 1.067 29 R CB -0.051 30.233 30.300 -0.027 0.000 1.078 29 R HN 0.172 nan 8.270 nan 0.000 0.516 30 V N -1.675 118.245 119.914 0.010 0.000 2.724 30 V HA 0.340 4.460 4.120 0.000 0.000 0.341 30 V C -0.350 175.757 176.094 0.022 0.000 1.254 30 V CA -0.785 61.530 62.300 0.025 0.000 1.261 30 V CB 0.290 32.135 31.823 0.038 0.000 1.445 30 V HN 0.059 nan 8.190 nan 0.000 0.652 31 T N 1.068 115.632 114.554 0.017 0.000 2.766 31 T HA 0.358 4.708 4.350 0.000 0.000 0.295 31 T C -0.425 174.293 174.700 0.029 0.000 1.024 31 T CA 0.341 62.454 62.100 0.022 0.000 1.018 31 T CB 1.329 70.209 68.868 0.019 0.000 1.002 31 T HN 0.603 nan 8.240 nan 0.000 0.532 32 D N -0.089 120.335 120.400 0.040 0.000 2.462 32 D HA 0.273 4.913 4.640 0.000 0.000 0.245 32 D C 0.265 176.606 176.300 0.068 0.000 1.122 32 D CA -0.627 53.407 54.000 0.057 0.000 0.864 32 D CB 0.911 41.754 40.800 0.072 0.000 1.098 32 D HN 0.374 nan 8.370 nan 0.000 0.541 33 K N 2.519 122.959 120.400 0.067 0.000 2.404 33 K HA 0.228 4.548 4.320 0.000 0.000 0.194 33 K C 0.336 177.002 176.600 0.109 0.000 1.023 33 K CA 0.062 56.392 56.287 0.071 0.000 1.094 33 K CB 0.667 33.195 32.500 0.046 0.000 0.841 33 K HN 0.324 nan 8.250 nan 0.000 0.523 34 L N 2.149 123.468 121.223 0.161 0.000 2.259 34 L HA 0.216 4.556 4.340 0.000 0.000 0.288 34 L C -0.396 176.691 176.870 0.362 0.000 1.051 34 L CA -0.258 54.758 54.840 0.293 0.000 0.824 34 L CB 1.111 43.345 42.059 0.291 0.000 1.206 34 L HN -0.065 nan 8.230 nan 0.000 0.429 35 T N 2.930 117.633 114.554 0.249 0.000 2.823 35 T HA 0.332 4.682 4.350 0.000 0.000 0.279 35 T C -0.053 174.466 174.700 -0.302 0.000 0.998 35 T CA -0.598 61.502 62.100 -0.000 0.000 0.994 35 T CB 1.981 70.874 68.868 0.041 0.000 0.960 35 T HN 0.420 nan 8.240 nan 0.000 0.448 36 R N 2.710 122.718 120.500 -0.821 0.000 2.234 36 R HA 0.361 4.701 4.340 0.000 0.000 0.324 36 R C 0.858 176.867 176.300 -0.485 0.000 1.054 36 R CA -0.190 55.158 56.100 -1.254 0.000 0.912 36 R CB 0.440 29.895 30.300 -1.408 0.000 1.030 36 R HN 0.601 nan 8.270 nan 0.000 0.455 37 V N 0.468 120.222 119.914 -0.267 0.000 3.621 37 V HA 0.309 4.429 4.120 0.000 0.000 0.263 37 V C -0.032 176.090 176.094 0.047 0.000 1.272 37 V CA 0.187 62.459 62.300 -0.045 0.000 1.080 37 V CB -0.294 31.579 31.823 0.082 0.000 0.816 37 V HN 0.790 nan 8.190 nan 0.000 0.451 38 H N -0.865 118.135 119.070 -0.116 0.000 3.003 38 H HA 0.382 4.938 4.556 0.000 0.000 0.327 38 H C 0.227 175.571 175.328 0.026 0.000 1.353 38 H CA -0.248 55.785 56.048 -0.025 0.000 1.142 38 H CB 1.581 31.360 29.762 0.029 0.000 1.864 38 H HN -0.016 nan 8.280 nan 0.000 0.529 39 D N 0.911 121.011 120.400 -0.499 0.000 2.192 39 D HA -0.174 4.466 4.640 0.000 0.000 0.189 39 D C 0.306 176.734 176.300 0.213 0.000 1.007 39 D CA 1.894 55.810 54.000 -0.140 0.000 0.859 39 D CB 0.225 40.894 40.800 -0.218 0.000 0.936 39 D HN 0.318 nan 8.370 nan 0.000 0.447 40 K N -0.480 120.075 120.400 0.260 0.000 2.758 40 K HA 0.341 4.661 4.320 0.000 0.000 0.208 40 K C -0.672 176.203 176.600 0.458 0.000 1.091 40 K CA -0.091 56.431 56.287 0.393 0.000 1.059 40 K CB 1.010 33.702 32.500 0.321 0.000 0.801 40 K HN 0.138 nan 8.250 nan 0.000 0.470 41 I N 0.955 121.823 120.570 0.496 0.000 2.476 41 I HA 0.344 4.514 4.170 0.000 0.000 0.281 41 I C -1.068 175.306 176.117 0.427 0.000 1.040 41 I CA -0.816 60.740 61.300 0.427 0.000 1.094 41 I CB 0.820 38.995 38.000 0.291 0.000 1.219 41 I HN -0.016 nan 8.210 nan 0.000 0.450 42 W N 5.759 127.148 121.300 0.148 0.000 2.804 42 W HA 0.736 5.396 4.660 0.000 0.000 0.352 42 W C -0.208 176.368 176.519 0.095 0.000 1.153 42 W CA -0.681 56.740 57.345 0.127 0.000 1.119 42 W CB 1.408 30.926 29.460 0.097 0.000 1.448 42 W HN 0.568 nan 8.180 nan 0.000 0.600 43 C N -0.729 118.759 119.300 0.314 0.000 3.173 43 C HA 0.848 5.308 4.460 0.000 0.000 0.310 43 C C -0.793 174.271 174.990 0.123 0.000 1.306 43 C CA -1.111 57.971 59.018 0.106 0.000 1.426 43 C CB 0.700 28.380 27.740 -0.100 0.000 1.800 43 C HN 0.637 nan 8.230 nan 0.000 0.470 44 C N 2.225 121.551 119.300 0.043 0.000 2.329 44 C HA 0.764 5.224 4.460 0.000 0.000 0.329 44 C C 0.355 175.350 174.990 0.008 0.000 1.275 44 C CA -0.339 58.707 59.018 0.047 0.000 1.726 44 C CB 0.223 27.981 27.740 0.030 0.000 2.291 44 C HN 0.957 nan 8.230 nan 0.000 0.514 45 R N 1.907 122.426 120.500 0.030 0.000 2.532 45 R HA 0.748 5.088 4.340 0.000 0.000 0.295 45 R C -0.306 176.008 176.300 0.023 0.000 0.968 45 R CA -0.015 56.100 56.100 0.025 0.000 0.916 45 R CB 1.842 32.173 30.300 0.050 0.000 1.124 45 R HN 0.918 nan 8.270 nan 0.000 0.463 46 S N 0.107 115.818 115.700 0.019 0.000 2.570 46 S HA 0.858 5.328 4.470 0.000 0.000 0.270 46 S C 0.064 174.678 174.600 0.025 0.000 1.149 46 S CA -0.125 58.087 58.200 0.020 0.000 0.837 46 S CB 2.302 65.510 63.200 0.012 0.000 1.124 46 S HN 0.959 nan 8.310 nan 0.000 0.465 47 G N 1.441 110.256 108.800 0.026 0.000 2.594 47 G HA2 0.045 4.005 3.960 0.000 0.000 0.217 47 G HA3 0.045 4.005 3.960 0.000 0.000 0.217 47 G C -0.005 174.913 174.900 0.030 0.000 1.163 47 G CA -0.058 45.058 45.100 0.027 0.000 1.074 47 G HN 2.052 nan 8.290 nan 0.000 0.589 48 S N 1.271 116.990 115.700 0.032 0.000 2.528 48 S HA 0.591 5.061 4.470 0.000 0.000 0.277 48 S C 1.631 176.253 174.600 0.036 0.000 1.297 48 S CA 0.648 58.867 58.200 0.033 0.000 1.052 48 S CB 1.130 64.349 63.200 0.032 0.000 0.917 48 S HN 2.070 nan 8.310 nan 0.000 0.492 49 A N 5.509 128.349 122.820 0.034 0.000 1.898 49 A HA 0.178 4.498 4.320 0.000 0.000 0.216 49 A C 2.394 180.000 177.584 0.036 0.000 1.181 49 A CA 1.620 53.678 52.037 0.035 0.000 0.620 49 A CB -1.454 17.565 19.000 0.032 0.000 0.819 49 A HN 1.246 nan 8.150 nan 0.000 0.442 50 A N 0.431 123.271 122.820 0.033 0.000 1.865 50 A HA -0.221 4.099 4.320 0.000 0.000 0.217 50 A C 1.779 179.383 177.584 0.034 0.000 1.191 50 A CA 2.065 54.120 52.037 0.030 0.000 0.623 50 A CB -0.755 18.260 19.000 0.025 0.000 0.826 50 A HN 0.460 nan 8.150 nan 0.000 0.444 51 D N -0.325 120.097 120.400 0.037 0.000 2.097 51 D HA -0.137 4.503 4.640 0.000 0.000 0.195 51 D C 2.358 178.694 176.300 0.061 0.000 0.989 51 D CA 2.360 56.386 54.000 0.043 0.000 0.827 51 D CB -0.954 39.871 40.800 0.043 0.000 0.966 51 D HN 0.629 nan 8.370 nan 0.000 0.456 52 T N -1.200 113.394 114.554 0.067 0.000 2.788 52 T HA -0.174 4.176 4.350 0.000 0.000 0.268 52 T C 1.906 176.664 174.700 0.097 0.000 1.044 52 T CA 1.108 63.264 62.100 0.093 0.000 1.139 52 T CB -0.350 68.565 68.868 0.078 0.000 0.867 52 T HN 0.181 nan 8.240 nan 0.000 0.454 53 Q N 0.977 120.817 119.800 0.067 0.000 2.079 53 Q HA 0.099 4.439 4.340 0.000 0.000 0.200 53 Q C 2.901 178.930 176.000 0.048 0.000 0.974 53 Q CA 1.338 57.174 55.803 0.055 0.000 0.840 53 Q CB -0.472 28.289 28.738 0.039 0.000 0.898 53 Q HN 0.718 nan 8.270 nan 0.000 0.430 54 A N 1.170 124.014 122.820 0.040 0.000 1.883 54 A HA -0.204 4.116 4.320 0.000 0.000 0.217 54 A C 2.058 179.660 177.584 0.029 0.000 1.186 54 A CA 1.347 53.400 52.037 0.026 0.000 0.624 54 A CB -0.730 18.283 19.000 0.022 0.000 0.822 54 A HN 0.301 nan 8.150 nan 0.000 0.444 55 I N -0.348 120.255 120.570 0.054 0.000 2.179 55 I HA -0.273 3.897 4.170 0.000 0.000 0.242 55 I C 2.974 179.097 176.117 0.009 0.000 1.088 55 I CA 1.113 62.445 61.300 0.053 0.000 1.357 55 I CB -0.365 37.718 38.000 0.137 0.000 1.051 55 I HN 0.357 nan 8.210 nan 0.000 0.409 56 A N 0.403 123.281 122.820 0.097 0.000 1.933 56 A HA -0.233 4.087 4.320 0.000 0.000 0.218 56 A C 1.924 179.507 177.584 -0.002 0.000 1.175 56 A CA 2.042 54.128 52.037 0.082 0.000 0.628 56 A CB -0.598 18.506 19.000 0.173 0.000 0.814 56 A HN 0.332 nan 8.150 nan 0.000 0.444 57 D N 0.078 120.488 120.400 0.016 0.000 2.123 57 D HA -0.128 4.512 4.640 0.000 0.000 0.196 57 D C 1.784 178.101 176.300 0.029 0.000 0.992 57 D CA 1.198 55.206 54.000 0.013 0.000 0.833 57 D CB -0.308 40.496 40.800 0.006 0.000 0.954 57 D HN 0.530 nan 8.370 nan 0.000 0.455 58 I N 0.072 120.655 120.570 0.021 0.000 2.315 58 I HA -0.189 3.981 4.170 0.000 0.000 0.248 58 I C 2.268 178.487 176.117 0.171 0.000 1.117 58 I CA 0.425 61.781 61.300 0.094 0.000 1.404 58 I CB -0.016 38.028 38.000 0.072 0.000 1.071 58 I HN -0.095 nan 8.210 nan 0.000 0.419 59 V N 0.493 120.364 119.914 -0.072 0.000 2.307 59 V HA -0.323 3.797 4.120 0.000 0.000 0.245 59 V C 2.482 178.536 176.094 -0.066 0.000 1.045 59 V CA 2.005 64.168 62.300 -0.229 0.000 1.024 59 V CB -0.719 30.600 31.823 -0.840 0.000 0.651 59 V HN 0.495 nan 8.190 nan 0.000 0.449 60 Q N -0.750 119.031 119.800 -0.033 0.000 2.112 60 Q HA -0.301 4.039 4.340 0.000 0.000 0.206 60 Q C 2.222 178.264 176.000 0.069 0.000 0.987 60 Q CA 2.625 58.438 55.803 0.018 0.000 0.858 60 Q CB -0.368 28.378 28.738 0.013 0.000 0.905 60 Q HN 0.813 nan 8.270 nan 0.000 0.420 61 Y N -0.275 120.012 120.300 -0.021 0.000 2.163 61 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 61 Y C 2.105 177.981 175.900 -0.040 0.000 1.136 61 Y CA 2.041 60.118 58.100 -0.040 0.000 1.147 61 Y CB -0.492 37.923 38.460 -0.075 0.000 0.987 61 Y HN 0.241 nan 8.280 nan 0.000 0.509 62 H N 0.326 119.309 119.070 -0.144 0.000 2.387 62 H HA -0.127 4.429 4.556 0.000 0.000 0.299 62 H C 2.184 177.409 175.328 -0.172 0.000 1.099 62 H CA 2.048 57.953 56.048 -0.238 0.000 1.315 62 H CB -0.059 29.665 29.762 -0.064 0.000 1.380 62 H HN 0.414 nan 8.280 nan 0.000 0.513 63 L N 0.154 121.366 121.223 -0.019 0.000 2.240 63 L HA -0.077 4.263 4.340 0.000 0.000 0.211 63 L C 2.509 179.362 176.870 -0.029 0.000 1.106 63 L CA 0.748 55.548 54.840 -0.067 0.000 0.793 63 L CB -0.273 41.705 42.059 -0.136 0.000 0.927 63 L HN 0.246 nan 8.230 nan 0.000 0.446 64 E N 0.858 121.038 120.200 -0.034 0.000 2.106 64 E HA -0.247 4.103 4.350 0.000 0.000 0.192 64 E C 2.188 178.743 176.600 -0.075 0.000 0.984 64 E CA 0.924 57.319 56.400 -0.008 0.000 0.806 64 E CB 0.088 29.780 29.700 -0.013 0.000 0.750 64 E HN 0.264 nan 8.360 nan 0.000 0.458 65 L N 0.139 121.239 121.223 -0.205 0.000 2.109 65 L HA -0.079 4.261 4.340 0.000 0.000 0.207 65 L C 2.100 178.904 176.870 -0.111 0.000 1.086 65 L CA 1.586 56.288 54.840 -0.230 0.000 0.760 65 L CB -0.785 41.013 42.059 -0.436 0.000 0.910 65 L HN 0.266 nan 8.230 nan 0.000 0.437 66 Y N 0.152 120.387 120.300 -0.108 0.000 2.097 66 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 66 Y C 2.431 178.331 175.900 -0.001 0.000 1.152 66 Y CA 2.486 60.627 58.100 0.068 0.000 1.136 66 Y CB -0.792 37.711 38.460 0.071 0.000 0.975 66 Y HN 0.189 nan 8.280 nan 0.000 0.498 67 T N -0.381 114.294 114.554 0.202 0.000 2.635 67 T HA -0.251 4.099 4.350 0.000 0.000 0.267 67 T C 2.088 176.768 174.700 -0.033 0.000 1.040 67 T CA 2.007 64.176 62.100 0.114 0.000 1.156 67 T CB -0.676 68.275 68.868 0.137 0.000 0.863 67 T HN 0.372 nan 8.240 nan 0.000 0.430 68 S N 1.079 116.730 115.700 -0.082 0.000 2.402 68 S HA -0.153 4.317 4.470 0.000 0.000 0.233 68 S C 2.166 176.618 174.600 -0.246 0.000 1.030 68 S CA 1.236 59.356 58.200 -0.132 0.000 1.003 68 S CB -0.256 62.867 63.200 -0.128 0.000 0.813 68 S HN 0.593 nan 8.310 nan 0.000 0.477 69 Q N -1.404 118.126 119.800 -0.450 0.000 2.304 69 Q HA 0.111 4.451 4.340 0.000 0.000 0.204 69 Q C 0.654 176.180 176.000 -0.790 0.000 0.936 69 Q CA 0.725 56.070 55.803 -0.764 0.000 0.878 69 Q CB 0.162 28.103 28.738 -1.328 0.000 0.983 69 Q HN 0.685 nan 8.270 nan 0.000 0.516 70 Y N -0.666 119.429 120.300 -0.342 0.000 2.557 70 Y HA 0.462 5.012 4.550 0.000 0.000 0.247 70 Y C 0.813 176.598 175.900 -0.191 0.000 1.164 70 Y CA -0.055 57.832 58.100 -0.355 0.000 1.218 70 Y CB 0.997 39.045 38.460 -0.686 0.000 1.210 70 Y HN 0.114 nan 8.280 nan 0.000 0.529 71 G N 0.232 109.038 108.800 0.009 0.000 2.728 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.294 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.294 71 G C -0.373 174.653 174.900 0.209 0.000 1.342 71 G CA -0.694 44.465 45.100 0.098 0.000 0.866 71 G HN 0.034 nan 8.290 nan 0.000 0.534 72 T N 3.913 118.578 114.554 0.186 0.000 2.871 72 T HA 0.420 4.770 4.350 0.000 0.000 0.296 72 T C -1.333 173.458 174.700 0.151 0.000 0.998 72 T CA 0.800 63.005 62.100 0.174 0.000 1.162 72 T CB 0.750 69.732 68.868 0.191 0.000 0.947 72 T HN 0.663 nan 8.240 nan 0.000 0.536 73 P HA 0.256 nan 4.420 nan 0.000 0.282 73 P C -0.342 176.867 177.300 -0.152 0.000 1.249 73 P CA -0.670 62.270 63.100 -0.266 0.000 0.806 73 P CB 0.870 32.168 31.700 -0.669 0.000 0.984 74 S N 0.924 116.538 115.700 -0.143 0.000 2.603 74 S HA 0.130 4.600 4.470 0.000 0.000 0.268 74 S C 1.317 175.864 174.600 -0.088 0.000 1.317 74 S CA -0.209 57.948 58.200 -0.071 0.000 1.012 74 S CB -0.161 63.007 63.200 -0.054 0.000 0.926 74 S HN 0.461 nan 8.310 nan 0.000 0.539 75 T N 0.747 115.296 114.554 -0.008 0.000 2.833 75 T HA -0.118 4.232 4.350 0.000 0.000 0.269 75 T C 1.593 176.175 174.700 -0.196 0.000 1.054 75 T CA 1.655 63.765 62.100 0.016 0.000 1.135 75 T CB -0.455 68.527 68.868 0.190 0.000 0.869 75 T HN 0.843 nan 8.240 nan 0.000 0.466 76 E N 0.418 120.488 120.200 -0.216 0.000 2.153 76 E HA -0.146 4.204 4.350 0.000 0.000 0.194 76 E C 2.015 178.405 176.600 -0.350 0.000 0.988 76 E CA 1.177 57.313 56.400 -0.440 0.000 0.811 76 E CB -0.016 29.601 29.700 -0.137 0.000 0.746 76 E HN 0.358 nan 8.360 nan 0.000 0.466 77 T N 0.234 114.635 114.554 -0.254 0.000 2.812 77 T HA -0.037 4.313 4.350 0.000 0.000 0.264 77 T C 1.800 176.346 174.700 -0.257 0.000 1.042 77 T CA 1.128 63.065 62.100 -0.271 0.000 1.140 77 T CB -0.206 68.440 68.868 -0.370 0.000 0.870 77 T HN 0.326 nan 8.240 nan 0.000 0.445 78 A N 1.399 124.091 122.820 -0.214 0.000 1.940 78 A HA 0.100 4.420 4.320 0.000 0.000 0.219 78 A C 2.583 180.193 177.584 0.043 0.000 1.176 78 A CA 1.911 53.894 52.037 -0.090 0.000 0.631 78 A CB -1.014 17.994 19.000 0.013 0.000 0.814 78 A HN 0.505 nan 8.150 nan 0.000 0.446 79 A N -1.018 121.734 122.820 -0.113 0.000 1.898 79 A HA -0.086 4.234 4.320 0.000 0.000 0.216 79 A C 2.468 180.013 177.584 -0.065 0.000 1.181 79 A CA 2.055 54.019 52.037 -0.121 0.000 0.620 79 A CB -1.007 17.645 19.000 -0.581 0.000 0.819 79 A HN 0.522 nan 8.150 nan 0.000 0.442 80 S N -0.662 114.943 115.700 -0.158 0.000 2.383 80 S HA -0.138 4.332 4.470 0.000 0.000 0.229 80 S C 1.904 176.450 174.600 -0.091 0.000 1.030 80 S CA 1.654 59.779 58.200 -0.124 0.000 1.002 80 S CB -0.461 62.650 63.200 -0.148 0.000 0.829 80 S HN 0.306 nan 8.310 nan 0.000 0.467 81 V N 0.883 120.723 119.914 -0.123 0.000 2.307 81 V HA -0.095 4.025 4.120 0.000 0.000 0.245 81 V C 2.030 178.041 176.094 -0.138 0.000 1.045 81 V CA 1.822 64.004 62.300 -0.198 0.000 1.024 81 V CB -0.876 30.770 31.823 -0.295 0.000 0.651 81 V HN 0.466 nan 8.190 nan 0.000 0.449 82 F N 0.763 120.655 119.950 -0.097 0.000 2.095 82 F HA -0.196 4.331 4.527 0.000 0.000 0.298 82 F C 2.488 178.270 175.800 -0.031 0.000 1.104 82 F CA 2.258 60.228 58.000 -0.050 0.000 1.232 82 F CB -0.426 38.554 39.000 -0.034 0.000 0.987 82 F HN 0.050 nan 8.300 nan 0.000 0.475 83 K N 0.341 120.839 120.400 0.164 0.000 2.026 83 K HA -0.257 4.063 4.320 0.000 0.000 0.208 83 K C 2.096 178.751 176.600 0.091 0.000 1.048 83 K CA 1.823 58.165 56.287 0.092 0.000 0.929 83 K CB -0.249 32.254 32.500 0.006 0.000 0.713 83 K HN 0.097 nan 8.250 nan 0.000 0.439 84 E N 0.915 121.137 120.200 0.036 0.000 2.070 84 E HA -0.179 4.171 4.350 0.000 0.000 0.197 84 E C 1.988 178.629 176.600 0.068 0.000 1.004 84 E CA 1.526 57.952 56.400 0.044 0.000 0.805 84 E CB -0.177 29.502 29.700 -0.036 0.000 0.744 84 E HN 0.351 nan 8.360 nan 0.000 0.451 85 L N -0.714 120.527 121.223 0.031 0.000 2.027 85 L HA -0.215 4.125 4.340 0.000 0.000 0.206 85 L C 2.592 179.506 176.870 0.074 0.000 1.074 85 L CA 1.137 55.998 54.840 0.035 0.000 0.745 85 L CB -0.408 41.656 42.059 0.008 0.000 0.898 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 C N -1.401 117.970 119.300 0.118 0.000 2.425 86 C HA -0.204 4.256 4.460 0.000 0.000 0.277 86 C C 2.716 177.784 174.990 0.129 0.000 1.280 86 C CA 0.453 59.544 59.018 0.122 0.000 1.744 86 C CB -0.762 27.063 27.740 0.143 0.000 1.989 86 C HN 0.530 nan 8.230 nan 0.000 0.491 87 Y N 1.775 122.089 120.300 0.023 0.000 2.269 87 Y HA -0.016 4.534 4.550 0.000 0.000 0.294 87 Y C 2.333 178.238 175.900 0.009 0.000 1.120 87 Y CA 1.777 59.886 58.100 0.014 0.000 1.159 87 Y CB -0.346 38.117 38.460 0.005 0.000 1.024 87 Y HN 0.145 nan 8.280 nan 0.000 0.532 88 E N 0.337 120.521 120.200 -0.026 0.000 2.268 88 E HA -0.083 4.267 4.350 0.000 0.000 0.195 88 E C 0.515 177.044 176.600 -0.117 0.000 0.995 88 E CA 0.949 57.281 56.400 -0.114 0.000 0.836 88 E CB -0.177 29.531 29.700 0.014 0.000 0.763 88 E HN 0.454 nan 8.360 nan 0.000 0.491 89 N N -0.005 118.654 118.700 -0.069 0.000 2.338 89 N HA 0.013 4.753 4.740 0.000 0.000 0.251 89 N C 0.559 176.042 175.510 -0.045 0.000 1.199 89 N CA 0.047 53.069 53.050 -0.048 0.000 0.879 89 N CB 0.612 39.092 38.487 -0.012 0.000 1.159 89 N HN 0.233 nan 8.380 nan 0.000 0.514 90 K N 0.129 120.480 120.400 -0.080 0.000 2.218 90 K HA -0.135 4.185 4.320 0.000 0.000 0.205 90 K C 0.455 177.034 176.600 -0.035 0.000 1.046 90 K CA 1.373 57.630 56.287 -0.051 0.000 0.933 90 K CB 0.056 32.506 32.500 -0.083 0.000 0.728 90 K HN -0.123 nan 8.250 nan 0.000 0.454 91 D N 0.885 121.256 120.400 -0.047 0.000 2.224 91 D HA -0.068 4.572 4.640 0.000 0.000 0.205 91 D C 0.999 177.290 176.300 -0.016 0.000 0.965 91 D CA 0.814 54.796 54.000 -0.031 0.000 0.852 91 D CB -0.039 40.739 40.800 -0.036 0.000 0.947 91 D HN 0.402 nan 8.370 nan 0.000 0.494 92 N N -0.302 118.391 118.700 -0.013 0.000 2.184 92 N HA 0.120 4.860 4.740 0.000 0.000 0.206 92 N C 0.226 175.740 175.510 0.006 0.000 1.151 92 N CA 0.039 53.087 53.050 -0.003 0.000 0.878 92 N CB 1.720 40.205 38.487 -0.004 0.000 1.014 92 N HN 0.153 nan 8.380 nan 0.000 0.512 93 L N 0.081 121.310 121.223 0.009 0.000 2.303 93 L HA 0.516 4.856 4.340 0.000 0.000 0.266 93 L C -0.170 176.715 176.870 0.024 0.000 1.011 93 L CA -0.482 54.371 54.840 0.021 0.000 0.818 93 L CB 2.127 44.205 42.059 0.031 0.000 1.326 93 L HN -0.233 nan 8.230 nan 0.000 0.435 94 T N 1.379 115.951 114.554 0.030 0.000 3.135 94 T HA 0.603 4.953 4.350 0.000 0.000 0.357 94 T C -0.801 173.921 174.700 0.037 0.000 1.112 94 T CA -0.426 61.692 62.100 0.030 0.000 1.290 94 T CB 1.004 69.887 68.868 0.025 0.000 1.018 94 T HN 0.621 nan 8.240 nan 0.000 0.527 95 A N 1.695 124.541 122.820 0.044 0.000 2.385 95 A HA 0.820 5.140 4.320 0.000 0.000 0.290 95 A C 0.209 177.818 177.584 0.041 0.000 1.094 95 A CA -0.834 51.233 52.037 0.050 0.000 0.729 95 A CB 1.116 20.161 19.000 0.074 0.000 1.194 95 A HN 0.744 nan 8.150 nan 0.000 0.442 96 G N 1.982 110.797 108.800 0.026 0.000 2.468 96 G HA2 0.579 4.539 3.960 0.000 0.000 0.315 96 G HA3 0.579 4.539 3.960 0.000 0.000 0.315 96 G C -0.707 174.185 174.900 -0.012 0.000 1.203 96 G CA -0.271 44.837 45.100 0.012 0.000 0.962 96 G HN 0.640 nan 8.290 nan 0.000 0.476 97 I N 2.371 122.915 120.570 -0.044 0.000 2.509 97 I HA 0.430 4.600 4.170 0.000 0.000 0.293 97 I C -0.444 175.588 176.117 -0.141 0.000 1.020 97 I CA -0.877 60.348 61.300 -0.126 0.000 1.088 97 I CB 2.543 40.388 38.000 -0.257 0.000 1.267 97 I HN 0.228 nan 8.210 nan 0.000 0.430 98 I N 6.185 126.679 120.570 -0.126 0.000 2.362 98 I HA 0.362 4.532 4.170 0.000 0.000 0.289 98 I C -0.604 175.455 176.117 -0.097 0.000 0.994 98 I CA -0.873 60.381 61.300 -0.077 0.000 1.158 98 I CB 1.796 39.779 38.000 -0.028 0.000 1.315 98 I HN 0.145 nan 8.210 nan 0.000 0.451 99 V N 5.615 125.491 119.914 -0.062 0.000 2.394 99 V HA 0.734 4.854 4.120 0.000 0.000 0.282 99 V C 0.230 176.415 176.094 0.152 0.000 1.031 99 V CA -0.411 61.883 62.300 -0.011 0.000 0.881 99 V CB 1.302 33.102 31.823 -0.039 0.000 0.982 99 V HN 0.841 nan 8.190 nan 0.000 0.451 100 A N 3.671 126.603 122.820 0.187 0.000 2.374 100 A HA 0.980 5.300 4.320 0.000 0.000 0.305 100 A C -0.063 177.678 177.584 0.262 0.000 1.053 100 A CA -0.053 52.111 52.037 0.212 0.000 0.726 100 A CB 1.898 21.001 19.000 0.171 0.000 1.229 100 A HN 1.168 nan 8.150 nan 0.000 0.431 101 G N -0.356 108.597 108.800 0.254 0.000 2.690 101 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 101 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 101 G C -2.091 172.963 174.900 0.258 0.000 1.403 101 G CA -0.463 44.801 45.100 0.273 0.000 0.864 101 G HN 0.923 nan 8.290 nan 0.000 0.480 102 Y N 0.825 121.206 120.300 0.135 0.000 2.341 102 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 102 Y C -1.047 174.906 175.900 0.089 0.000 0.965 102 Y CA -0.737 57.414 58.100 0.086 0.000 1.108 102 Y CB 2.216 40.710 38.460 0.056 0.000 1.180 102 Y HN 0.517 nan 8.280 nan 0.000 0.458 103 D N 2.766 122.752 120.400 -0.690 0.000 2.477 103 D HA 0.175 4.815 4.640 0.000 0.000 0.234 103 D C 0.104 175.980 176.300 -0.707 0.000 1.048 103 D CA -0.327 53.403 54.000 -0.450 0.000 0.959 103 D CB 1.787 42.463 40.800 -0.206 0.000 1.408 103 D HN 0.717 nan 8.370 nan 0.000 0.496 104 D N 0.142 120.356 120.400 -0.311 0.000 2.213 104 D HA -0.095 4.545 4.640 0.000 0.000 0.205 104 D C 1.336 177.556 176.300 -0.134 0.000 0.961 104 D CA 0.505 54.394 54.000 -0.186 0.000 0.853 104 D CB 0.578 41.363 40.800 -0.025 0.000 0.967 104 D HN 0.088 nan 8.370 nan 0.000 0.496 105 K N 0.788 121.121 120.400 -0.111 0.000 2.116 105 K HA -0.006 4.314 4.320 0.000 0.000 0.203 105 K C 1.322 177.874 176.600 -0.080 0.000 1.052 105 K CA 0.612 56.858 56.287 -0.068 0.000 0.952 105 K CB 0.055 32.531 32.500 -0.040 0.000 0.729 105 K HN 0.127 nan 8.250 nan 0.000 0.446 106 N N 0.967 119.596 118.700 -0.118 0.000 2.254 106 N HA -0.022 4.718 4.740 0.000 0.000 0.190 106 N C 0.220 175.658 175.510 -0.121 0.000 1.107 106 N CA 0.035 53.029 53.050 -0.093 0.000 0.869 106 N CB 0.947 39.402 38.487 -0.054 0.000 0.983 106 N HN 0.178 nan 8.380 nan 0.000 0.487 107 K N -0.505 119.754 120.400 -0.235 0.000 1.789 107 K HA -0.176 4.144 4.320 0.000 0.000 0.500 107 K C 0.150 176.666 176.600 -0.140 0.000 1.852 107 K CA 1.058 57.231 56.287 -0.189 0.000 0.769 107 K CB -1.401 31.080 32.500 -0.033 0.000 1.303 107 K HN 0.212 nan 8.250 nan 0.000 0.656 108 G N 0.909 109.747 108.800 0.062 0.000 2.444 108 G HA2 0.468 4.428 3.960 0.000 0.000 0.268 108 G HA3 0.468 4.428 3.960 0.000 0.000 0.268 108 G C -0.989 173.954 174.900 0.071 0.000 1.203 108 G CA -0.183 44.995 45.100 0.129 0.000 0.835 108 G HN 0.423 nan 8.290 nan 0.000 0.543 109 E N -0.301 119.955 120.200 0.093 0.000 2.340 109 E HA 0.485 4.835 4.350 0.000 0.000 0.273 109 E C -1.400 175.221 176.600 0.035 0.000 0.891 109 E CA -0.728 55.691 56.400 0.032 0.000 0.757 109 E CB 3.028 32.781 29.700 0.088 0.000 1.231 109 E HN 0.248 nan 8.360 nan 0.000 0.439 110 V N 2.693 122.521 119.914 -0.143 0.000 2.638 110 V HA 0.418 4.538 4.120 0.000 0.000 0.306 110 V C -1.546 174.352 176.094 -0.327 0.000 1.052 110 V CA -0.760 61.483 62.300 -0.095 0.000 0.885 110 V CB 1.101 32.898 31.823 -0.042 0.000 0.999 110 V HN 0.572 nan 8.190 nan 0.000 0.424 111 Y N 1.534 121.832 120.300 -0.005 0.000 2.391 111 Y HA 0.616 5.166 4.550 0.000 0.000 0.341 111 Y C 0.337 176.217 175.900 -0.034 0.000 0.965 111 Y CA -0.592 57.499 58.100 -0.016 0.000 1.067 111 Y CB 2.391 40.840 38.460 -0.017 0.000 1.199 111 Y HN 0.523 nan 8.280 nan 0.000 0.450 112 T N 4.980 119.601 114.554 0.113 0.000 2.779 112 T HA 0.645 4.995 4.350 0.000 0.000 0.280 112 T C -0.800 173.969 174.700 0.115 0.000 0.987 112 T CA -0.478 61.658 62.100 0.060 0.000 0.966 112 T CB 0.121 68.987 68.868 -0.003 0.000 0.933 112 T HN 0.523 nan 8.240 nan 0.000 0.442 113 I N 8.865 129.469 120.570 0.057 0.000 2.428 113 I HA 0.336 4.506 4.170 0.000 0.000 0.279 113 I C -2.003 174.153 176.117 0.065 0.000 1.040 113 I CA -2.227 59.117 61.300 0.073 0.000 1.171 113 I CB 1.655 39.673 38.000 0.030 0.000 1.312 113 I HN 0.431 nan 8.210 nan 0.000 0.470 114 P HA 0.132 nan 4.420 nan 0.000 0.277 114 P C 0.983 178.326 177.300 0.071 0.000 1.271 114 P CA -0.550 62.589 63.100 0.066 0.000 0.795 114 P CB 1.457 33.192 31.700 0.059 0.000 1.101 115 L N 0.933 122.188 121.223 0.052 0.000 2.123 115 L HA -0.206 4.134 4.340 0.000 0.000 0.217 115 L C 2.565 179.476 176.870 0.069 0.000 1.081 115 L CA 2.785 57.656 54.840 0.051 0.000 0.772 115 L CB -1.941 40.138 42.059 0.034 0.000 0.890 115 L HN 0.645 nan 8.230 nan 0.000 0.437 116 G N -2.803 106.050 108.800 0.088 0.000 2.712 116 G HA2 0.280 4.240 3.960 0.000 0.000 0.212 116 G HA3 0.280 4.240 3.960 0.000 0.000 0.212 116 G C 1.178 176.186 174.900 0.180 0.000 1.142 116 G CA 0.566 45.735 45.100 0.115 0.000 0.789 116 G HN 0.732 nan 8.290 nan 0.000 0.535 117 G N -0.325 108.574 108.800 0.164 0.000 2.134 117 G HA2 -0.145 3.815 3.960 0.000 0.000 0.209 117 G HA3 -0.145 3.815 3.960 0.000 0.000 0.209 117 G C 0.461 175.431 174.900 0.117 0.000 0.993 117 G CA 0.495 45.709 45.100 0.191 0.000 0.669 117 G HN 1.361 nan 8.290 nan 0.000 0.519 118 S N -1.071 114.683 115.700 0.090 0.000 2.632 118 S HA 0.795 5.265 4.470 0.000 0.000 0.271 118 S C 0.030 174.570 174.600 -0.099 0.000 1.260 118 S CA -0.387 57.791 58.200 -0.036 0.000 1.010 118 S CB 2.809 66.040 63.200 0.052 0.000 0.965 118 S HN 1.045 nan 8.310 nan 0.000 0.534 119 V N 2.909 122.644 119.914 -0.297 0.000 2.540 119 V HA 0.467 4.587 4.120 0.000 0.000 0.302 119 V C -0.686 175.134 176.094 -0.458 0.000 1.035 119 V CA -0.626 61.548 62.300 -0.210 0.000 0.873 119 V CB 1.343 33.121 31.823 -0.075 0.000 0.992 119 V HN 0.949 nan 8.190 nan 0.000 0.428 120 H N 3.444 122.550 119.070 0.060 0.000 2.823 120 H HA 0.379 4.935 4.556 0.000 0.000 0.332 120 H C -0.561 174.754 175.328 -0.022 0.000 0.980 120 H CA -0.712 55.345 56.048 0.015 0.000 1.286 120 H CB 2.307 32.054 29.762 -0.025 0.000 1.541 120 H HN 0.547 nan 8.280 nan 0.000 0.521 121 K N 4.335 124.733 120.400 -0.004 0.000 2.234 121 K HA 0.513 4.833 4.320 0.000 0.000 0.282 121 K C -1.009 175.479 176.600 -0.188 0.000 1.039 121 K CA -0.290 55.830 56.287 -0.279 0.000 0.928 121 K CB 0.620 32.921 32.500 -0.333 0.000 1.039 121 K HN 0.497 nan 8.250 nan 0.000 0.470 122 L N 4.259 125.340 121.223 -0.237 0.000 2.568 122 L HA 0.334 4.674 4.340 0.000 0.000 0.257 122 L C -2.106 174.673 176.870 -0.151 0.000 1.024 122 L CA -2.048 52.684 54.840 -0.180 0.000 0.854 122 L CB 2.167 44.086 42.059 -0.233 0.000 1.460 122 L HN 0.463 nan 8.230 nan 0.000 0.409 123 P HA -0.068 nan 4.420 nan 0.000 0.219 123 P C -1.293 176.021 177.300 0.024 0.000 1.150 123 P CA 1.199 64.323 63.100 0.039 0.000 0.814 123 P CB 0.132 31.925 31.700 0.155 0.000 0.787 124 Y N -3.534 116.562 120.300 -0.340 0.000 2.641 124 Y HA 0.743 5.293 4.550 0.000 0.000 0.333 124 Y C -1.929 173.836 175.900 -0.225 0.000 1.174 124 Y CA -2.408 55.527 58.100 -0.274 0.000 1.057 124 Y CB 0.378 38.589 38.460 -0.415 0.000 1.322 124 Y HN -0.134 nan 8.280 nan 0.000 0.457 125 A N 2.530 125.155 122.820 -0.325 0.000 2.539 125 A HA 0.884 5.204 4.320 0.000 0.000 0.296 125 A C -1.474 175.989 177.584 -0.201 0.000 1.073 125 A CA -0.565 51.238 52.037 -0.389 0.000 0.700 125 A CB 1.424 20.291 19.000 -0.221 0.000 1.296 125 A HN 1.337 nan 8.150 nan 0.000 0.405 126 I N -1.900 118.521 120.570 -0.248 0.000 2.730 126 I HA 0.974 5.144 4.170 0.000 0.000 0.298 126 I C -0.239 175.793 176.117 -0.141 0.000 1.089 126 I CA -0.908 60.294 61.300 -0.163 0.000 1.041 126 I CB 2.098 39.971 38.000 -0.213 0.000 1.235 126 I HN 1.095 nan 8.210 nan 0.000 0.423 127 A N 3.026 125.802 122.820 -0.074 0.000 2.515 127 A HA 1.010 5.330 4.320 0.000 0.000 0.299 127 A C -0.176 177.399 177.584 -0.014 0.000 1.179 127 A CA -0.422 51.595 52.037 -0.034 0.000 0.656 127 A CB 0.800 19.782 19.000 -0.029 0.000 1.306 127 A HN 2.344 nan 8.150 nan 0.000 0.459 128 G N -1.313 107.487 108.800 -0.001 0.000 2.662 128 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 128 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 128 G C 0.695 175.598 174.900 0.006 0.000 1.271 128 G CA 0.431 45.535 45.100 0.007 0.000 0.816 128 G HN 2.192 nan 8.290 nan 0.000 0.608 129 S N -0.694 115.015 115.700 0.015 0.000 2.419 129 S HA 0.052 4.522 4.470 0.000 0.000 0.233 129 S C 2.453 177.044 174.600 -0.014 0.000 1.016 129 S CA 1.977 60.180 58.200 0.005 0.000 0.974 129 S CB -0.235 62.989 63.200 0.041 0.000 0.786 129 S HN 2.123 nan 8.310 nan 0.000 0.492 130 G N 1.688 110.520 108.800 0.053 0.000 2.650 130 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 130 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 130 G C 1.570 176.498 174.900 0.047 0.000 1.136 130 G CA 0.717 45.898 45.100 0.136 0.000 0.789 130 G HN 0.723 nan 8.290 nan 0.000 0.536 131 S N 1.325 117.024 115.700 -0.002 0.000 2.400 131 S HA -0.208 4.262 4.470 0.000 0.000 0.232 131 S C 2.408 177.076 174.600 0.113 0.000 1.025 131 S CA 2.123 60.336 58.200 0.023 0.000 0.993 131 S CB -1.057 62.155 63.200 0.019 0.000 0.808 131 S HN 0.446 nan 8.310 nan 0.000 0.478 132 T N -0.072 114.426 114.554 -0.094 0.000 2.759 132 T HA -0.064 4.286 4.350 0.000 0.000 0.269 132 T C 1.267 175.891 174.700 -0.126 0.000 1.042 132 T CA 1.159 63.151 62.100 -0.180 0.000 1.140 132 T CB -0.939 67.592 68.868 -0.561 0.000 0.864 132 T HN 0.431 nan 8.240 nan 0.000 0.455 133 F N 1.910 121.960 119.950 0.168 0.000 2.699 133 F HA 0.331 4.858 4.527 0.000 0.000 0.298 133 F C 1.819 177.710 175.800 0.152 0.000 1.154 133 F CA -0.726 57.345 58.000 0.119 0.000 1.457 133 F CB -0.695 38.396 39.000 0.152 0.000 1.106 133 F HN 0.370 nan 8.300 nan 0.000 0.585 134 I N -5.690 115.052 120.570 0.288 0.000 4.050 134 I HA 0.180 4.350 4.170 0.000 0.000 0.327 134 I C 1.127 177.380 176.117 0.226 0.000 1.473 134 I CA -0.220 61.227 61.300 0.246 0.000 1.124 134 I CB -0.663 37.428 38.000 0.153 0.000 1.129 134 I HN -0.161 nan 8.210 nan 0.000 0.428 135 Y N 2.807 123.174 120.300 0.111 0.000 2.181 135 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 135 Y C 2.635 178.616 175.900 0.135 0.000 1.146 135 Y CA 2.362 60.522 58.100 0.100 0.000 1.164 135 Y CB -0.474 38.005 38.460 0.032 0.000 0.982 135 Y HN 0.321 nan 8.280 nan 0.000 0.515 136 G N -1.760 107.211 108.800 0.284 0.000 2.394 136 G HA2 -0.315 3.645 3.960 0.000 0.000 0.214 136 G HA3 -0.315 3.645 3.960 0.000 0.000 0.214 136 G C 1.568 176.591 174.900 0.205 0.000 1.176 136 G CA 0.791 46.016 45.100 0.207 0.000 0.786 136 G HN 0.449 nan 8.290 nan 0.000 0.533 137 Y N 0.968 121.347 120.300 0.132 0.000 2.128 137 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 137 Y C 2.947 178.948 175.900 0.169 0.000 1.154 137 Y CA 1.739 59.915 58.100 0.126 0.000 1.149 137 Y CB -0.512 38.014 38.460 0.109 0.000 0.976 137 Y HN 0.257 nan 8.280 nan 0.000 0.505 138 C N -0.048 119.441 119.300 0.316 0.000 2.429 138 C HA -0.171 4.289 4.460 0.000 0.000 0.277 138 C C 2.483 177.628 174.990 0.259 0.000 1.262 138 C CA 1.495 60.715 59.018 0.337 0.000 1.733 138 C CB -1.201 26.747 27.740 0.345 0.000 2.010 138 C HN 0.675 nan 8.230 nan 0.000 0.483 139 D N 0.480 121.015 120.400 0.225 0.000 2.144 139 D HA -0.119 4.521 4.640 0.000 0.000 0.199 139 D C 2.249 178.609 176.300 0.100 0.000 0.984 139 D CA 1.199 55.317 54.000 0.197 0.000 0.834 139 D CB -0.028 40.877 40.800 0.174 0.000 0.955 139 D HN 0.237 nan 8.370 nan 0.000 0.465 140 K N -0.066 120.351 120.400 0.029 0.000 2.155 140 K HA 0.012 4.332 4.320 0.000 0.000 0.203 140 K C 1.498 178.029 176.600 -0.115 0.000 1.052 140 K CA 0.799 57.057 56.287 -0.047 0.000 0.948 140 K CB -0.247 32.204 32.500 -0.083 0.000 0.728 140 K HN 0.233 nan 8.250 nan 0.000 0.448 141 N N -0.599 118.006 118.700 -0.158 0.000 2.356 141 N HA 0.010 4.750 4.740 0.000 0.000 0.178 141 N C 0.083 175.401 175.510 -0.320 0.000 1.075 141 N CA -0.220 52.712 53.050 -0.197 0.000 0.889 141 N CB 0.127 38.464 38.487 -0.249 0.000 0.999 141 N HN -0.004 nan 8.380 nan 0.000 0.464 142 F N 2.144 121.776 119.950 -0.529 0.000 2.484 142 F HA 0.276 4.803 4.527 0.000 0.000 0.360 142 F C 0.155 175.668 175.800 -0.478 0.000 1.101 142 F CA -0.257 57.213 58.000 -0.882 0.000 1.251 142 F CB 0.460 38.889 39.000 -0.952 0.000 1.132 142 F HN -0.207 nan 8.300 nan 0.000 0.570 143 R N 4.197 123.851 120.500 -1.411 0.000 2.673 143 R HA 0.251 4.591 4.340 0.000 0.000 0.281 143 R C -1.087 174.455 176.300 -1.264 0.000 0.991 143 R CA -1.024 54.489 56.100 -0.978 0.000 0.896 143 R CB 1.985 31.956 30.300 -0.550 0.000 1.201 143 R HN 0.671 nan 8.270 nan 0.000 0.457 144 E N 1.047 120.807 120.200 -0.734 0.000 2.366 144 E HA 0.091 4.441 4.350 0.000 0.000 0.266 144 E C -0.469 175.987 176.600 -0.240 0.000 1.051 144 E CA 0.042 56.196 56.400 -0.411 0.000 0.884 144 E CB 0.485 30.121 29.700 -0.107 0.000 1.006 144 E HN 0.578 nan 8.360 nan 0.000 0.417 145 N N 1.413 120.048 118.700 -0.109 0.000 2.815 145 N HA -0.193 4.547 4.740 0.000 0.000 0.249 145 N C -0.659 174.833 175.510 -0.030 0.000 1.114 145 N CA -0.015 53.013 53.050 -0.037 0.000 0.717 145 N CB -1.035 37.426 38.487 -0.043 0.000 1.074 145 N HN 0.391 nan 8.380 nan 0.000 0.555 146 M N 0.350 119.923 119.600 -0.045 0.000 2.157 146 M HA 0.194 4.674 4.480 0.000 0.000 0.304 146 M C 1.224 177.590 176.300 0.110 0.000 1.171 146 M CA -0.017 55.255 55.300 -0.047 0.000 1.157 146 M CB 0.483 32.993 32.600 -0.151 0.000 1.403 146 M HN 0.271 nan 8.290 nan 0.000 0.473 147 S N -0.231 115.500 115.700 0.052 0.000 2.672 147 S HA 0.265 4.735 4.470 0.000 0.000 0.276 147 S C 0.710 175.297 174.600 -0.023 0.000 1.207 147 S CA -0.870 57.398 58.200 0.113 0.000 1.002 147 S CB 1.545 64.770 63.200 0.043 0.000 0.998 147 S HN 0.800 nan 8.310 nan 0.000 0.542 148 K N 1.254 121.657 120.400 0.005 0.000 2.001 148 K HA -0.261 4.059 4.320 0.000 0.000 0.214 148 K C 1.927 178.388 176.600 -0.232 0.000 1.050 148 K CA 2.286 58.383 56.287 -0.316 0.000 0.934 148 K CB -0.728 31.762 32.500 -0.017 0.000 0.718 148 K HN 0.880 nan 8.250 nan 0.000 0.443 149 E N 0.586 120.732 120.200 -0.089 0.000 2.114 149 E HA -0.256 4.094 4.350 0.000 0.000 0.199 149 E C 1.950 178.507 176.600 -0.071 0.000 1.008 149 E CA 1.915 58.279 56.400 -0.060 0.000 0.810 149 E CB -0.310 29.377 29.700 -0.023 0.000 0.739 149 E HN 0.515 nan 8.360 nan 0.000 0.456 150 E N 0.356 120.511 120.200 -0.075 0.000 2.072 150 E HA -0.109 4.241 4.350 0.000 0.000 0.191 150 E C 2.166 178.737 176.600 -0.049 0.000 0.985 150 E CA 1.542 57.910 56.400 -0.055 0.000 0.801 150 E CB -0.084 29.574 29.700 -0.070 0.000 0.750 150 E HN 0.270 nan 8.360 nan 0.000 0.452 151 T N 0.764 115.229 114.554 -0.148 0.000 2.821 151 T HA -0.096 4.254 4.350 0.000 0.000 0.267 151 T C 2.077 176.744 174.700 -0.056 0.000 1.046 151 T CA 0.726 62.754 62.100 -0.119 0.000 1.139 151 T CB -0.088 68.537 68.868 -0.405 0.000 0.871 151 T HN -0.029 nan 8.240 nan 0.000 0.454 152 V N 1.957 121.793 119.914 -0.130 0.000 2.427 152 V HA -0.143 3.977 4.120 0.000 0.000 0.248 152 V C 2.284 178.299 176.094 -0.132 0.000 1.051 152 V CA 1.620 63.860 62.300 -0.100 0.000 1.048 152 V CB -0.477 31.306 31.823 -0.066 0.000 0.666 152 V HN 0.406 nan 8.190 nan 0.000 0.456 153 D N -0.545 119.806 120.400 -0.081 0.000 2.117 153 D HA -0.147 4.493 4.640 0.000 0.000 0.198 153 D C 1.855 178.201 176.300 0.076 0.000 0.982 153 D CA 1.115 55.072 54.000 -0.071 0.000 0.828 153 D CB -0.275 40.543 40.800 0.031 0.000 0.967 153 D HN 0.449 nan 8.370 nan 0.000 0.464 154 F N 1.521 121.475 119.950 0.007 0.000 2.102 154 F HA -0.105 4.422 4.527 0.000 0.000 0.298 154 F C 2.104 177.938 175.800 0.057 0.000 1.105 154 F CA 1.143 59.194 58.000 0.084 0.000 1.239 154 F CB -0.368 38.648 39.000 0.026 0.000 0.991 154 F HN -0.136 nan 8.300 nan 0.000 0.474 155 I N 0.183 120.684 120.570 -0.116 0.000 2.315 155 I HA -0.270 3.900 4.170 0.000 0.000 0.248 155 I C 2.481 178.440 176.117 -0.262 0.000 1.117 155 I CA 1.450 62.603 61.300 -0.244 0.000 1.404 155 I CB -0.541 37.403 38.000 -0.093 0.000 1.071 155 I HN 0.143 nan 8.210 nan 0.000 0.419 156 K N 0.483 120.708 120.400 -0.292 0.000 2.057 156 K HA -0.209 4.111 4.320 0.000 0.000 0.207 156 K C 2.071 178.436 176.600 -0.392 0.000 1.049 156 K CA 1.640 57.672 56.287 -0.426 0.000 0.931 156 K CB -0.090 32.014 32.500 -0.659 0.000 0.714 156 K HN 0.376 nan 8.250 nan 0.000 0.440 157 H N -0.748 118.200 119.070 -0.203 0.000 2.363 157 H HA 0.000 4.556 4.556 0.000 0.000 0.301 157 H C 2.234 177.353 175.328 -0.348 0.000 1.074 157 H CA 1.677 57.601 56.048 -0.207 0.000 1.354 157 H CB 0.199 29.919 29.762 -0.069 0.000 1.397 157 H HN 0.146 nan 8.280 nan 0.000 0.516 158 S N 0.551 116.105 115.700 -0.243 0.000 2.353 158 S HA -0.143 4.327 4.470 0.000 0.000 0.222 158 S C 2.182 176.650 174.600 -0.220 0.000 1.035 158 S CA 1.085 59.106 58.200 -0.298 0.000 1.025 158 S CB -0.309 62.675 63.200 -0.361 0.000 0.902 158 S HN 0.272 nan 8.310 nan 0.000 0.440 159 L N 1.870 122.953 121.223 -0.232 0.000 2.131 159 L HA -0.106 4.234 4.340 0.000 0.000 0.210 159 L C 2.749 179.471 176.870 -0.247 0.000 1.092 159 L CA 1.388 56.099 54.840 -0.216 0.000 0.759 159 L CB -0.939 40.971 42.059 -0.249 0.000 0.903 159 L HN 0.450 nan 8.230 nan 0.000 0.435 160 S N -1.219 114.319 115.700 -0.270 0.000 2.402 160 S HA -0.192 4.278 4.470 0.000 0.000 0.229 160 S C 1.939 176.483 174.600 -0.094 0.000 1.021 160 S CA 0.631 58.725 58.200 -0.177 0.000 0.974 160 S CB -0.221 62.978 63.200 -0.001 0.000 0.800 160 S HN 0.374 nan 8.310 nan 0.000 0.484 161 Q N 1.500 121.235 119.800 -0.109 0.000 2.046 161 Q HA 0.144 4.484 4.340 0.000 0.000 0.200 161 Q C 2.659 178.706 176.000 0.078 0.000 0.975 161 Q CA 1.673 57.454 55.803 -0.037 0.000 0.836 161 Q CB -1.031 27.672 28.738 -0.058 0.000 0.896 161 Q HN 0.692 nan 8.270 nan 0.000 0.428 162 A N 0.897 123.766 122.820 0.083 0.000 1.883 162 A HA -0.173 4.147 4.320 0.000 0.000 0.217 162 A C 2.164 179.827 177.584 0.132 0.000 1.186 162 A CA 1.333 53.486 52.037 0.193 0.000 0.624 162 A CB -0.754 18.307 19.000 0.101 0.000 0.822 162 A HN 0.350 nan 8.150 nan 0.000 0.444 163 I N -0.737 119.835 120.570 0.002 0.000 2.394 163 I HA -0.249 3.922 4.170 0.000 0.000 0.251 163 I C 2.518 178.602 176.117 -0.055 0.000 1.136 163 I CA 1.752 63.048 61.300 -0.008 0.000 1.425 163 I CB -0.244 37.734 38.000 -0.036 0.000 1.079 163 I HN 0.417 nan 8.210 nan 0.000 0.425 164 K N 0.714 121.008 120.400 -0.177 0.000 2.026 164 K HA -0.208 4.112 4.320 0.000 0.000 0.208 164 K C 1.926 178.156 176.600 -0.617 0.000 1.048 164 K CA 1.965 57.971 56.287 -0.468 0.000 0.929 164 K CB -0.204 31.838 32.500 -0.763 0.000 0.713 164 K HN 0.284 nan 8.250 nan 0.000 0.439 165 W N 0.654 121.849 121.300 -0.175 0.000 2.576 165 W HA 0.077 4.737 4.660 0.000 0.000 0.275 165 W C 0.337 176.634 176.519 -0.371 0.000 1.241 165 W CA -0.583 56.503 57.345 -0.432 0.000 1.328 165 W CB 0.113 29.021 29.460 -0.920 0.000 1.092 165 W HN 0.046 nan 8.180 nan 0.000 0.586 166 D N -0.363 120.107 120.400 0.117 0.000 2.313 166 D HA 0.196 4.836 4.640 0.000 0.000 0.239 166 D C 1.398 177.775 176.300 0.128 0.000 1.142 166 D CA 0.132 54.290 54.000 0.264 0.000 0.847 166 D CB 1.475 42.522 40.800 0.412 0.000 1.082 166 D HN 0.045 nan 8.370 nan 0.000 0.480 167 G N 1.961 110.829 108.800 0.114 0.000 2.471 167 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 167 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 167 G C 1.183 176.124 174.900 0.067 0.000 1.125 167 G CA 0.154 45.295 45.100 0.069 0.000 0.775 167 G HN 0.486 nan 8.290 nan 0.000 0.548 168 S N 0.128 115.883 115.700 0.091 0.000 2.650 168 S HA 0.292 4.762 4.470 0.000 0.000 0.219 168 S C 0.535 175.171 174.600 0.059 0.000 0.960 168 S CA -0.128 58.114 58.200 0.070 0.000 0.925 168 S CB 0.191 63.438 63.200 0.078 0.000 0.775 168 S HN 0.200 nan 8.310 nan 0.000 0.525 169 S N 0.071 115.810 115.700 0.064 0.000 2.548 169 S HA 0.860 5.330 4.470 0.000 0.000 0.286 169 S C 0.164 174.786 174.600 0.037 0.000 1.098 169 S CA -0.559 57.668 58.200 0.045 0.000 0.930 169 S CB 2.146 65.380 63.200 0.058 0.000 1.070 169 S HN 0.504 nan 8.310 nan 0.000 0.480 170 G N -0.168 108.650 108.800 0.030 0.000 2.323 170 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 170 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 170 G C -0.054 174.894 174.900 0.079 0.000 1.278 170 G CA 0.430 45.569 45.100 0.065 0.000 0.860 170 G HN 1.655 nan 8.290 nan 0.000 0.504 171 G N -1.896 106.985 108.800 0.135 0.000 2.545 171 G HA2 0.322 4.282 3.960 0.000 0.000 0.240 171 G HA3 0.322 4.282 3.960 0.000 0.000 0.240 171 G C 0.525 175.569 174.900 0.240 0.000 1.172 171 G CA 1.247 46.428 45.100 0.135 0.000 0.949 171 G HN 2.334 nan 8.290 nan 0.000 0.574 172 V N -1.054 118.951 119.914 0.152 0.000 3.093 172 V HA 0.859 4.979 4.120 0.000 0.000 0.320 172 V C 0.630 176.727 176.094 0.004 0.000 1.093 172 V CA -1.207 61.185 62.300 0.153 0.000 1.016 172 V CB 1.755 33.584 31.823 0.009 0.000 1.096 172 V HN 0.931 nan 8.190 nan 0.000 0.452 173 I N 1.972 122.518 120.570 -0.041 0.000 2.354 173 I HA 0.553 4.723 4.170 0.000 0.000 0.292 173 I C 0.191 176.281 176.117 -0.044 0.000 0.989 173 I CA -0.486 60.754 61.300 -0.101 0.000 1.188 173 I CB 1.462 39.370 38.000 -0.154 0.000 1.342 173 I HN 0.642 nan 8.210 nan 0.000 0.457 174 R N 6.915 127.380 120.500 -0.057 0.000 2.589 174 R HA 0.781 5.121 4.340 0.000 0.000 0.293 174 R C -0.932 175.341 176.300 -0.046 0.000 0.963 174 R CA -0.768 55.286 56.100 -0.077 0.000 0.905 174 R CB 2.368 32.636 30.300 -0.053 0.000 1.144 174 R HN 0.539 nan 8.270 nan 0.000 0.459 175 M N 1.453 121.008 119.600 -0.076 0.000 2.550 175 M HA 0.457 4.937 4.480 0.000 0.000 0.292 175 M C -1.254 174.963 176.300 -0.139 0.000 1.221 175 M CA -1.111 54.152 55.300 -0.061 0.000 0.873 175 M CB 2.908 35.516 32.600 0.014 0.000 1.727 175 M HN 0.213 nan 8.290 nan 0.000 0.459 176 V N 2.556 122.360 119.914 -0.184 0.000 2.524 176 V HA 0.379 4.499 4.120 0.000 0.000 0.297 176 V C -0.768 175.168 176.094 -0.263 0.000 1.035 176 V CA -0.755 61.336 62.300 -0.348 0.000 0.867 176 V CB 2.141 33.550 31.823 -0.690 0.000 1.004 176 V HN 0.638 nan 8.190 nan 0.000 0.426 177 V N 6.449 126.244 119.914 -0.199 0.000 2.406 177 V HA 0.429 4.549 4.120 0.000 0.000 0.272 177 V C -0.336 175.690 176.094 -0.114 0.000 1.043 177 V CA -0.538 61.712 62.300 -0.083 0.000 0.915 177 V CB 1.314 33.116 31.823 -0.034 0.000 0.988 177 V HN 0.525 nan 8.190 nan 0.000 0.466 178 L N 6.424 127.614 121.223 -0.055 0.000 2.301 178 L HA 0.648 4.988 4.340 0.000 0.000 0.278 178 L C 0.486 177.224 176.870 -0.220 0.000 1.022 178 L CA 0.512 55.301 54.840 -0.085 0.000 0.854 178 L CB 1.222 43.291 42.059 0.017 0.000 1.226 178 L HN 1.002 nan 8.230 nan 0.000 0.429 179 T N -1.090 113.213 114.554 -0.419 0.000 2.693 179 T HA 0.694 5.044 4.350 0.000 0.000 0.278 179 T C 1.011 175.129 174.700 -0.970 0.000 0.994 179 T CA -0.055 61.509 62.100 -0.893 0.000 1.033 179 T CB 1.215 69.832 68.868 -0.419 0.000 1.342 179 T HN 0.226 nan 8.240 nan 0.000 0.538 180 A N 0.017 122.358 122.820 -0.798 0.000 2.015 180 A HA 0.381 4.701 4.320 0.000 0.000 0.219 180 A C 2.446 179.975 177.584 -0.092 0.000 1.163 180 A CA 1.581 53.497 52.037 -0.201 0.000 0.646 180 A CB -1.460 17.548 19.000 0.013 0.000 0.806 180 A HN 1.264 nan 8.150 nan 0.000 0.448 181 A N -1.563 121.181 122.820 -0.127 0.000 2.121 181 A HA 0.425 4.745 4.320 0.000 0.000 0.218 181 A C 1.483 179.042 177.584 -0.043 0.000 1.154 181 A CA 1.808 53.809 52.037 -0.060 0.000 0.679 181 A CB -0.624 18.344 19.000 -0.054 0.000 0.795 181 A HN 1.836 nan 8.150 nan 0.000 0.458 182 G N -2.777 105.984 108.800 -0.064 0.000 2.247 182 G HA2 0.263 4.223 3.960 0.000 0.000 0.229 182 G HA3 0.263 4.223 3.960 0.000 0.000 0.229 182 G C -1.206 173.669 174.900 -0.042 0.000 1.345 182 G CA -0.161 44.925 45.100 -0.024 0.000 1.100 182 G HN 0.698 nan 8.290 nan 0.000 0.473 183 V N 1.305 121.204 119.914 -0.025 0.000 2.443 183 V HA 0.653 4.773 4.120 0.000 0.000 0.293 183 V C -0.288 175.761 176.094 -0.075 0.000 1.021 183 V CA -0.435 61.828 62.300 -0.062 0.000 0.848 183 V CB 1.478 33.302 31.823 0.001 0.000 0.998 183 V HN 0.765 nan 8.190 nan 0.000 0.424 184 E N 4.459 124.590 120.200 -0.114 0.000 2.171 184 E HA 0.496 4.846 4.350 0.000 0.000 0.271 184 E C -0.809 175.703 176.600 -0.147 0.000 0.916 184 E CA -0.910 55.431 56.400 -0.100 0.000 0.774 184 E CB 1.289 30.946 29.700 -0.072 0.000 1.128 184 E HN 0.451 nan 8.360 nan 0.000 0.403 185 R N 4.321 124.745 120.500 -0.127 0.000 2.255 185 R HA 0.450 4.790 4.340 0.000 0.000 0.326 185 R C -0.703 175.494 176.300 -0.172 0.000 0.986 185 R CA -0.510 55.502 56.100 -0.146 0.000 0.847 185 R CB 0.671 30.916 30.300 -0.091 0.000 1.111 185 R HN 0.535 nan 8.270 nan 0.000 0.452 186 L N 4.183 125.271 121.223 -0.225 0.000 2.342 186 L HA 0.657 4.997 4.340 0.000 0.000 0.271 186 L C -0.140 176.423 176.870 -0.510 0.000 1.008 186 L CA -0.869 53.740 54.840 -0.384 0.000 0.818 186 L CB 2.280 44.132 42.059 -0.346 0.000 1.296 186 L HN 0.482 nan 8.230 nan 0.000 0.427 187 I N 1.120 121.221 120.570 -0.781 0.000 2.569 187 I HA 0.516 4.686 4.170 0.000 0.000 0.290 187 I C -1.730 173.734 176.117 -1.088 0.000 1.088 187 I CA -0.306 60.553 61.300 -0.737 0.000 1.047 187 I CB 1.979 39.663 38.000 -0.528 0.000 1.237 187 I HN 0.360 nan 8.210 nan 0.000 0.421 188 F N 6.550 126.272 119.950 -0.379 0.000 2.529 188 F HA 0.518 5.045 4.527 0.000 0.000 0.320 188 F C -0.671 175.005 175.800 -0.207 0.000 1.118 188 F CA -0.523 57.315 58.000 -0.271 0.000 0.915 188 F CB 1.373 40.324 39.000 -0.081 0.000 1.161 188 F HN 0.263 nan 8.300 nan 0.000 0.445 189 Y N 2.703 123.167 120.300 0.274 0.000 2.374 189 Y HA 0.333 4.883 4.550 0.000 0.000 0.322 189 Y C -1.463 174.440 175.900 0.005 0.000 1.275 189 Y CA -2.059 56.138 58.100 0.161 0.000 1.307 189 Y CB 0.083 38.574 38.460 0.053 0.000 1.282 189 Y HN 0.369 nan 8.280 nan 0.000 0.509 190 P HA -0.184 nan 4.420 nan 0.000 0.215 190 P C 0.846 177.876 177.300 -0.450 0.000 1.157 190 P CA 1.923 64.649 63.100 -0.623 0.000 0.874 190 P CB 0.246 31.776 31.700 -0.283 0.000 0.790 191 D N -1.281 119.015 120.400 -0.174 0.000 2.315 191 D HA -0.184 4.456 4.640 0.000 0.000 0.211 191 D C 1.834 178.080 176.300 -0.090 0.000 0.977 191 D CA 0.994 54.924 54.000 -0.117 0.000 0.894 191 D CB -0.153 40.611 40.800 -0.061 0.000 0.910 191 D HN 0.405 nan 8.370 nan 0.000 0.490 192 E N -0.829 119.335 120.200 -0.060 0.000 2.052 192 E HA -0.118 4.232 4.350 0.000 0.000 0.192 192 E C 2.131 178.709 176.600 -0.037 0.000 0.958 192 E CA -0.084 56.315 56.400 -0.002 0.000 0.835 192 E CB -0.191 29.576 29.700 0.111 0.000 0.811 192 E HN 0.306 nan 8.360 nan 0.000 0.462 193 Y N 1.044 121.323 120.300 -0.035 0.000 2.333 193 Y HA -0.005 4.545 4.550 0.000 0.000 0.290 193 Y C 1.679 177.532 175.900 -0.079 0.000 1.144 193 Y CA 1.304 59.347 58.100 -0.096 0.000 1.228 193 Y CB -0.601 37.790 38.460 -0.116 0.000 0.985 193 Y HN 0.083 nan 8.280 nan 0.000 0.542 194 E N 0.282 120.289 120.200 -0.321 0.000 2.077 194 E HA -0.202 4.148 4.350 0.000 0.000 0.193 194 E C 0.614 177.161 176.600 -0.088 0.000 0.989 194 E CA 1.337 57.618 56.400 -0.199 0.000 0.800 194 E CB -0.110 29.404 29.700 -0.309 0.000 0.746 194 E HN 0.522 nan 8.360 nan 0.000 0.452 195 Q N 0.656 120.411 119.800 -0.076 0.000 2.901 195 Q HA 0.326 4.666 4.340 0.000 0.000 0.265 195 Q C -0.772 175.230 176.000 0.003 0.000 1.263 195 Q CA 0.057 55.837 55.803 -0.038 0.000 1.088 195 Q CB 0.494 29.206 28.738 -0.043 0.000 1.339 195 Q HN 0.085 nan 8.270 nan 0.000 0.546 196 L N 0.000 121.244 121.223 0.035 0.000 2.949 196 L HA 0.000 4.340 4.340 0.000 0.000 0.249 196 L CA 0.000 54.902 54.840 0.103 0.000 0.813 196 L CB 0.000 42.171 42.059 0.186 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502