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 1nsk_1_O DATA FIRST_RESID 1 DATA SEQUENCE MANLERTFIA IKPDGVQRGL VGEIIKRFEQ KGFRLVAMKF LRASEEHLKQ DATA SEQUENCE HYIDLKDRPF FPGLVKYMNS GPVVAMVWEG LNVVKTGRVM LGETNPADSK DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DSVKSAEKEI SLWFKPEELV DYKSCAHDWV DATA SEQUENCE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 nan 176.300 nan 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N -0.125 122.701 122.820 0.010 0.000 0.000 2 A HA 0.587 4.907 4.320 0.000 0.000 0.000 2 A C -0.084 177.496 177.584 -0.007 0.000 0.000 2 A CA 1.412 53.451 52.037 0.003 0.000 0.000 2 A CB -0.257 18.748 19.000 0.009 0.000 0.000 2 A HN 2.756 nan 8.150 nan 0.000 0.000 3 N N -1.378 117.317 118.700 -0.008 0.000 3.521 3 N HA 0.442 5.182 4.740 0.000 0.000 0.228 3 N C -0.240 175.260 175.510 -0.018 0.000 1.328 3 N CA -0.443 52.595 53.050 -0.021 0.000 0.907 3 N CB 0.048 38.529 38.487 -0.010 0.000 1.487 3 N HN 0.103 nan 8.380 nan 0.000 0.503 4 L N 0.602 121.801 121.223 -0.039 0.000 2.460 4 L HA 0.394 4.735 4.340 0.000 0.000 0.166 4 L C 0.688 177.578 176.870 0.034 0.000 1.296 4 L CA 0.564 55.396 54.840 -0.014 0.000 2.800 4 L CB -0.355 41.679 42.059 -0.041 0.000 2.761 4 L HN 0.793 nan 8.230 nan 0.000 0.936 5 E N -2.132 118.094 120.200 0.042 0.000 1.905 5 E HA 0.343 4.693 4.350 0.000 0.000 0.237 5 E C -1.476 175.148 176.600 0.040 0.000 1.712 5 E CA -0.741 55.683 56.400 0.041 0.000 1.018 5 E CB 1.110 30.840 29.700 0.050 0.000 1.475 5 E HN 0.301 nan 8.360 nan 0.000 0.545 6 R N 0.160 120.678 120.500 0.031 0.000 2.764 6 R HA 0.451 4.791 4.340 0.000 0.000 0.250 6 R C -1.978 174.342 176.300 0.032 0.000 1.122 6 R CA -0.172 55.943 56.100 0.025 0.000 1.022 6 R CB 2.051 32.359 30.300 0.013 0.000 1.266 6 R HN 0.437 nan 8.270 nan 0.000 0.454 7 T N 2.197 116.773 114.554 0.037 0.000 2.883 7 T HA 0.556 4.906 4.350 0.000 0.000 0.296 7 T C -1.779 172.989 174.700 0.115 0.000 1.117 7 T CA -0.458 61.681 62.100 0.064 0.000 1.006 7 T CB 0.896 69.769 68.868 0.009 0.000 1.191 7 T HN 0.318 nan 8.240 nan 0.000 0.508 8 F N 4.765 124.713 119.950 -0.003 0.000 2.385 8 F HA 0.675 5.202 4.527 0.000 0.000 0.360 8 F C -1.018 174.757 175.800 -0.043 0.000 1.122 8 F CA -1.165 56.844 58.000 0.016 0.000 1.090 8 F CB 0.451 39.503 39.000 0.087 0.000 1.150 8 F HN 0.283 nan 8.300 nan 0.000 0.472 9 I N 6.065 126.239 120.570 -0.660 0.000 2.406 9 I HA 0.524 4.695 4.170 0.000 0.000 0.290 9 I C -0.396 175.228 176.117 -0.821 0.000 0.999 9 I CA -0.772 60.167 61.300 -0.601 0.000 1.124 9 I CB 1.073 38.811 38.000 -0.437 0.000 1.289 9 I HN 0.726 nan 8.210 nan 0.000 0.441 10 A N 7.765 130.208 122.820 -0.628 0.000 2.343 10 A HA 0.748 5.068 4.320 0.000 0.000 0.308 10 A C -0.509 176.966 177.584 -0.181 0.000 1.092 10 A CA -0.523 51.220 52.037 -0.490 0.000 0.751 10 A CB 0.911 19.590 19.000 -0.535 0.000 1.203 10 A HN 0.627 nan 8.150 nan 0.000 0.452 11 I N 3.141 123.646 120.570 -0.107 0.000 2.301 11 I HA 0.136 4.307 4.170 0.000 0.000 0.292 11 I C 0.461 176.591 176.117 0.022 0.000 1.046 11 I CA -0.243 61.049 61.300 -0.013 0.000 1.282 11 I CB 0.934 38.948 38.000 0.023 0.000 1.409 11 I HN 0.662 nan 8.210 nan 0.000 0.484 12 K N 7.214 127.638 120.400 0.040 0.000 2.230 12 K HA 0.088 4.408 4.320 0.000 0.000 0.253 12 K C -1.503 175.152 176.600 0.093 0.000 1.008 12 K CA -1.066 55.262 56.287 0.069 0.000 0.910 12 K CB 0.245 32.788 32.500 0.071 0.000 0.994 12 K HN 0.233 nan 8.250 nan 0.000 0.495 13 P HA -0.278 nan 4.420 nan 0.000 0.217 13 P C 0.602 177.965 177.300 0.106 0.000 1.158 13 P CA 1.685 64.851 63.100 0.109 0.000 0.887 13 P CB 0.052 31.829 31.700 0.127 0.000 0.792 14 D N -1.218 119.258 120.400 0.127 0.000 2.144 14 D HA -0.101 4.539 4.640 0.000 0.000 0.200 14 D C 2.204 178.550 176.300 0.077 0.000 0.978 14 D CA 1.735 55.798 54.000 0.105 0.000 0.833 14 D CB -1.545 39.336 40.800 0.135 0.000 0.961 14 D HN 0.175 nan 8.370 nan 0.000 0.470 15 G N 0.876 109.720 108.800 0.074 0.000 2.418 15 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 15 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 15 G C 1.905 176.827 174.900 0.037 0.000 1.158 15 G CA 1.106 46.231 45.100 0.043 0.000 0.771 15 G HN 0.301 nan 8.290 nan 0.000 0.545 16 V N 0.319 120.280 119.914 0.077 0.000 2.270 16 V HA -0.168 3.952 4.120 0.000 0.000 0.245 16 V C 2.955 179.096 176.094 0.078 0.000 1.043 16 V CA 1.745 64.109 62.300 0.107 0.000 1.014 16 V CB -0.452 31.496 31.823 0.209 0.000 0.645 16 V HN 0.274 nan 8.190 nan 0.000 0.447 17 Q N 0.211 120.057 119.800 0.076 0.000 2.135 17 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 17 Q C 2.196 178.216 176.000 0.033 0.000 0.981 17 Q CA 1.503 57.340 55.803 0.056 0.000 0.856 17 Q CB -0.303 28.466 28.738 0.051 0.000 0.902 17 Q HN 0.596 nan 8.270 nan 0.000 0.425 18 R N -0.383 120.132 120.500 0.026 0.000 2.335 18 R HA 0.141 4.481 4.340 0.000 0.000 0.223 18 R C 0.618 176.904 176.300 -0.022 0.000 0.940 18 R CA 0.422 56.527 56.100 0.009 0.000 1.086 18 R CB 0.088 30.399 30.300 0.018 0.000 1.073 18 R HN 0.251 nan 8.270 nan 0.000 0.504 19 G N 1.678 110.465 108.800 -0.021 0.000 2.359 19 G HA2 -0.243 3.717 3.960 0.000 0.000 0.298 19 G HA3 -0.243 3.717 3.960 0.000 0.000 0.298 19 G C 0.209 175.047 174.900 -0.103 0.000 1.030 19 G CA -0.026 45.047 45.100 -0.045 0.000 1.149 19 G HN 0.366 nan 8.290 nan 0.000 0.512 20 L N -0.273 120.873 121.223 -0.128 0.000 2.959 20 L HA 0.157 4.497 4.340 0.000 0.000 0.259 20 L C 2.283 179.060 176.870 -0.155 0.000 1.185 20 L CA -0.370 54.323 54.840 -0.246 0.000 0.998 20 L CB 0.523 42.367 42.059 -0.359 0.000 1.337 20 L HN 0.255 nan 8.230 nan 0.000 0.555 21 V N 0.643 120.513 119.914 -0.074 0.000 2.261 21 V HA -0.200 3.920 4.120 0.000 0.000 0.246 21 V C 2.592 178.678 176.094 -0.014 0.000 1.047 21 V CA 2.432 64.717 62.300 -0.026 0.000 1.015 21 V CB -0.927 30.886 31.823 -0.017 0.000 0.642 21 V HN 0.597 nan 8.190 nan 0.000 0.446 22 G N -0.778 108.004 108.800 -0.030 0.000 2.418 22 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 22 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 22 G C 1.538 176.439 174.900 0.001 0.000 1.158 22 G CA 0.706 45.803 45.100 -0.005 0.000 0.771 22 G HN 0.437 nan 8.290 nan 0.000 0.545 23 E N 0.516 120.682 120.200 -0.056 0.000 2.051 23 E HA -0.081 4.270 4.350 0.000 0.000 0.192 23 E C 2.669 179.281 176.600 0.020 0.000 0.991 23 E CA 0.614 56.983 56.400 -0.052 0.000 0.799 23 E CB -0.299 29.260 29.700 -0.234 0.000 0.748 23 E HN 0.529 nan 8.360 nan 0.000 0.449 24 I N 0.663 121.238 120.570 0.008 0.000 2.179 24 I HA -0.282 3.888 4.170 0.000 0.000 0.242 24 I C 2.476 178.718 176.117 0.208 0.000 1.088 24 I CA 0.952 62.324 61.300 0.120 0.000 1.357 24 I CB -0.306 37.743 38.000 0.082 0.000 1.051 24 I HN 0.055 nan 8.210 nan 0.000 0.409 25 I N 0.668 121.335 120.570 0.162 0.000 2.179 25 I HA -0.331 3.840 4.170 0.000 0.000 0.242 25 I C 2.669 178.908 176.117 0.203 0.000 1.088 25 I CA 1.453 62.898 61.300 0.242 0.000 1.357 25 I CB -0.481 37.669 38.000 0.251 0.000 1.051 25 I HN 0.209 nan 8.210 nan 0.000 0.409 26 K N 1.283 121.765 120.400 0.138 0.000 2.059 26 K HA -0.249 4.072 4.320 0.000 0.000 0.212 26 K C 2.331 178.965 176.600 0.056 0.000 1.050 26 K CA 1.727 58.072 56.287 0.096 0.000 0.927 26 K CB -0.091 32.447 32.500 0.063 0.000 0.714 26 K HN 0.220 nan 8.250 nan 0.000 0.447 27 R N -0.666 119.859 120.500 0.042 0.000 2.091 27 R HA -0.147 4.193 4.340 0.000 0.000 0.238 27 R C 2.352 178.531 176.300 -0.201 0.000 1.136 27 R CA 1.894 57.953 56.100 -0.067 0.000 0.959 27 R CB -0.432 29.824 30.300 -0.074 0.000 0.856 27 R HN 0.226 nan 8.270 nan 0.000 0.437 28 F N 1.168 120.939 119.950 -0.298 0.000 2.234 28 F HA -0.099 4.428 4.527 0.000 0.000 0.299 28 F C 2.326 177.928 175.800 -0.330 0.000 1.087 28 F CA 1.192 58.882 58.000 -0.517 0.000 1.340 28 F CB -0.157 37.946 39.000 -1.496 0.000 1.031 28 F HN 0.054 nan 8.300 nan 0.000 0.500 29 E N 0.147 120.351 120.200 0.006 0.000 2.028 29 E HA -0.267 4.083 4.350 0.000 0.000 0.191 29 E C 2.198 178.826 176.600 0.047 0.000 0.988 29 E CA 1.434 57.929 56.400 0.159 0.000 0.799 29 E CB -0.443 29.386 29.700 0.215 0.000 0.755 29 E HN 0.581 nan 8.360 nan 0.000 0.447 30 Q N 1.097 120.888 119.800 -0.014 0.000 2.364 30 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 30 Q C 1.832 177.751 176.000 -0.135 0.000 0.977 30 Q CA 1.315 57.083 55.803 -0.059 0.000 0.885 30 Q CB -0.115 28.590 28.738 -0.055 0.000 0.941 30 Q HN -0.065 nan 8.270 nan 0.000 0.464 31 K N 0.634 120.909 120.400 -0.207 0.000 2.228 31 K HA 0.026 4.346 4.320 0.000 0.000 0.202 31 K C 1.099 177.424 176.600 -0.458 0.000 1.051 31 K CA 1.469 57.535 56.287 -0.367 0.000 0.960 31 K CB -0.042 32.156 32.500 -0.503 0.000 0.743 31 K HN 0.435 nan 8.250 nan 0.000 0.458 32 G N -1.381 107.234 108.800 -0.307 0.000 2.192 32 G HA2 -0.163 3.798 3.960 0.000 0.000 0.193 32 G HA3 -0.163 3.798 3.960 0.000 0.000 0.193 32 G C -0.198 174.643 174.900 -0.098 0.000 0.999 32 G CA -0.204 44.751 45.100 -0.242 0.000 0.659 32 G HN 0.107 nan 8.290 nan 0.000 0.503 33 F N 1.710 121.745 119.950 0.142 0.000 2.406 33 F HA 0.660 5.187 4.527 0.000 0.000 0.327 33 F C 1.338 177.460 175.800 0.538 0.000 1.153 33 F CA -0.580 57.614 58.000 0.323 0.000 1.218 33 F CB 0.716 39.910 39.000 0.325 0.000 1.215 33 F HN 0.304 nan 8.300 nan 0.000 0.570 34 R N 2.048 122.993 120.500 0.742 0.000 2.562 34 R HA 0.575 4.915 4.340 0.000 0.000 0.298 34 R C -1.346 175.035 176.300 0.134 0.000 0.961 34 R CA -0.860 55.508 56.100 0.447 0.000 0.881 34 R CB 1.330 31.708 30.300 0.131 0.000 1.159 34 R HN 0.670 nan 8.270 nan 0.000 0.450 35 L N 4.530 125.585 121.223 -0.280 0.000 2.456 35 L HA 0.052 4.392 4.340 0.000 0.000 0.277 35 L C 0.574 177.254 176.870 -0.316 0.000 1.124 35 L CA -0.114 54.186 54.840 -0.901 0.000 0.880 35 L CB 1.179 42.782 42.059 -0.759 0.000 1.192 35 L HN 0.750 nan 8.230 nan 0.000 0.463 36 V N 4.828 124.510 119.914 -0.387 0.000 2.500 36 V HA 0.182 4.302 4.120 0.000 0.000 0.243 36 V C 0.768 176.726 176.094 -0.226 0.000 1.039 36 V CA 1.117 63.298 62.300 -0.200 0.000 1.053 36 V CB 0.063 31.757 31.823 -0.215 0.000 0.695 36 V HN 0.832 nan 8.190 nan 0.000 0.463 37 A N -0.111 122.467 122.820 -0.404 0.000 2.589 37 A HA 0.829 5.149 4.320 0.000 0.000 0.296 37 A C -1.101 176.316 177.584 -0.279 0.000 1.062 37 A CA -0.363 51.457 52.037 -0.362 0.000 0.686 37 A CB 1.997 20.631 19.000 -0.610 0.000 1.282 37 A HN 0.177 nan 8.150 nan 0.000 0.404 38 M N 2.242 121.859 119.600 0.028 0.000 2.322 38 M HA 0.575 5.055 4.480 0.000 0.000 0.285 38 M C -1.795 174.665 176.300 0.266 0.000 1.119 38 M CA -0.307 55.091 55.300 0.164 0.000 0.953 38 M CB 1.911 34.515 32.600 0.007 0.000 1.701 38 M HN 0.848 nan 8.290 nan 0.000 0.479 39 K N 2.697 123.286 120.400 0.316 0.000 2.532 39 K HA 0.637 4.958 4.320 0.000 0.000 0.265 39 K C -2.119 174.640 176.600 0.266 0.000 0.948 39 K CA -0.819 55.612 56.287 0.241 0.000 0.842 39 K CB 2.289 34.896 32.500 0.179 0.000 1.392 39 K HN 0.471 nan 8.250 nan 0.000 0.436 40 F N 3.815 123.804 119.950 0.065 0.000 2.444 40 F HA 0.658 5.185 4.527 0.000 0.000 0.342 40 F C -1.160 174.672 175.800 0.053 0.000 1.121 40 F CA -0.820 57.214 58.000 0.057 0.000 0.997 40 F CB 1.107 40.131 39.000 0.041 0.000 1.130 40 F HN 0.674 nan 8.300 nan 0.000 0.454 41 L N 3.333 124.365 121.223 -0.318 0.000 2.775 41 L HA 0.602 4.943 4.340 0.000 0.000 0.263 41 L C -1.698 175.009 176.870 -0.272 0.000 1.017 41 L CA -1.255 53.434 54.840 -0.250 0.000 0.891 41 L CB 2.067 44.075 42.059 -0.085 0.000 1.482 41 L HN 0.610 nan 8.230 nan 0.000 0.410 42 R N 1.844 122.228 120.500 -0.193 0.000 2.233 42 R HA 0.729 5.069 4.340 0.000 0.000 0.334 42 R C -0.405 175.852 176.300 -0.071 0.000 1.037 42 R CA -0.129 55.896 56.100 -0.126 0.000 0.920 42 R CB 1.304 31.536 30.300 -0.112 0.000 1.137 42 R HN 0.917 nan 8.270 nan 0.000 0.492 43 A N 3.644 126.466 122.820 0.002 0.000 2.491 43 A HA 0.148 4.468 4.320 0.000 0.000 0.261 43 A C 0.402 177.974 177.584 -0.020 0.000 1.101 43 A CA -0.085 51.942 52.037 -0.017 0.000 0.772 43 A CB 0.178 19.244 19.000 0.111 0.000 1.043 43 A HN 0.902 nan 8.150 nan 0.000 0.501 44 S N 2.235 117.897 115.700 -0.063 0.000 2.576 44 S HA 0.070 4.540 4.470 0.000 0.000 0.272 44 S C 0.715 175.315 174.600 -0.000 0.000 1.352 44 S CA 0.284 58.463 58.200 -0.036 0.000 1.021 44 S CB 0.509 63.675 63.200 -0.056 0.000 0.887 44 S HN 0.719 nan 8.310 nan 0.000 0.542 45 E N 0.644 120.844 120.200 0.000 0.000 2.153 45 E HA -0.208 4.143 4.350 0.000 0.000 0.194 45 E C 1.911 178.523 176.600 0.020 0.000 0.988 45 E CA 1.335 57.739 56.400 0.006 0.000 0.811 45 E CB -0.089 29.607 29.700 -0.007 0.000 0.746 45 E HN 0.897 nan 8.360 nan 0.000 0.466 46 E N 0.583 120.793 120.200 0.017 0.000 2.017 46 E HA -0.243 4.107 4.350 0.000 0.000 0.193 46 E C 2.186 178.800 176.600 0.024 0.000 0.997 46 E CA 0.971 57.386 56.400 0.026 0.000 0.804 46 E CB -0.130 29.575 29.700 0.009 0.000 0.757 46 E HN 0.350 nan 8.360 nan 0.000 0.448 47 H N 0.413 119.405 119.070 -0.131 0.000 2.387 47 H HA -0.139 4.418 4.556 0.000 0.000 0.299 47 H C 2.255 177.461 175.328 -0.204 0.000 1.099 47 H CA 1.591 57.494 56.048 -0.242 0.000 1.315 47 H CB 0.046 29.568 29.762 -0.401 0.000 1.380 47 H HN 0.215 nan 8.280 nan 0.000 0.513 48 L N 0.452 121.610 121.223 -0.108 0.000 2.093 48 L HA -0.153 4.188 4.340 0.000 0.000 0.208 48 L C 2.742 179.713 176.870 0.168 0.000 1.085 48 L CA 1.082 55.919 54.840 -0.004 0.000 0.755 48 L CB -0.196 41.938 42.059 0.125 0.000 0.904 48 L HN 0.168 nan 8.230 nan 0.000 0.435 49 K N -0.264 120.241 120.400 0.175 0.000 2.097 49 K HA -0.209 4.112 4.320 0.000 0.000 0.206 49 K C 2.178 178.943 176.600 0.275 0.000 1.049 49 K CA 1.325 57.848 56.287 0.394 0.000 0.933 49 K CB -0.136 32.565 32.500 0.334 0.000 0.717 49 K HN 0.384 nan 8.250 nan 0.000 0.442 50 Q N -0.280 119.557 119.800 0.061 0.000 2.084 50 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 50 Q C 2.216 178.172 176.000 -0.074 0.000 0.978 50 Q CA 1.248 57.029 55.803 -0.037 0.000 0.844 50 Q CB -0.212 28.447 28.738 -0.132 0.000 0.898 50 Q HN 0.470 nan 8.270 nan 0.000 0.426 51 H N -0.471 118.445 119.070 -0.256 0.000 2.421 51 H HA -0.141 4.416 4.556 0.000 0.000 0.298 51 H C 0.307 175.460 175.328 -0.290 0.000 1.087 51 H CA 1.206 57.057 56.048 -0.328 0.000 1.330 51 H CB 0.262 29.758 29.762 -0.443 0.000 1.388 51 H HN 0.257 nan 8.280 nan 0.000 0.526 52 Y N 0.142 120.593 120.300 0.252 0.000 2.708 52 Y HA 0.187 4.737 4.550 0.000 0.000 0.287 52 Y C 1.967 177.966 175.900 0.165 0.000 1.145 52 Y CA -0.440 57.843 58.100 0.304 0.000 1.249 52 Y CB -0.222 38.581 38.460 0.572 0.000 1.152 52 Y HN 0.110 nan 8.280 nan 0.000 0.532 53 I N -0.097 120.547 120.570 0.122 0.000 2.151 53 I HA -0.352 3.818 4.170 0.000 0.000 0.243 53 I C 1.341 177.412 176.117 -0.077 0.000 1.080 53 I CA 1.590 62.873 61.300 -0.027 0.000 1.339 53 I CB -0.033 37.943 38.000 -0.040 0.000 1.039 53 I HN 0.185 nan 8.210 nan 0.000 0.409 54 D N 0.493 120.886 120.400 -0.012 0.000 2.384 54 D HA -0.067 4.573 4.640 0.000 0.000 0.222 54 D C 1.453 177.746 176.300 -0.013 0.000 0.976 54 D CA 1.015 55.008 54.000 -0.011 0.000 0.915 54 D CB -0.012 40.802 40.800 0.023 0.000 0.896 54 D HN 0.379 nan 8.370 nan 0.000 0.523 55 L N -0.231 120.986 121.223 -0.010 0.000 3.069 55 L HA 0.180 4.520 4.340 0.000 0.000 0.271 55 L C 1.547 178.195 176.870 -0.371 0.000 1.201 55 L CA -0.183 54.634 54.840 -0.038 0.000 1.015 55 L CB 0.313 42.538 42.059 0.276 0.000 1.371 55 L HN -0.064 nan 8.230 nan 0.000 0.574 56 K N -1.309 118.666 120.400 -0.708 0.000 2.574 56 K HA -0.070 4.251 4.320 0.000 0.000 0.193 56 K C 0.280 176.482 176.600 -0.663 0.000 1.035 56 K CA 1.207 56.665 56.287 -1.383 0.000 0.982 56 K CB 0.053 31.877 32.500 -1.127 0.000 0.795 56 K HN 0.142 nan 8.250 nan 0.000 0.491 57 D N -0.105 120.062 120.400 -0.389 0.000 2.423 57 D HA 0.071 4.711 4.640 0.000 0.000 0.212 57 D C -0.214 175.956 176.300 -0.217 0.000 1.060 57 D CA -0.042 53.818 54.000 -0.233 0.000 0.872 57 D CB 0.412 41.109 40.800 -0.171 0.000 1.012 57 D HN 0.009 nan 8.370 nan 0.000 0.503 58 R N 0.944 121.254 120.500 -0.318 0.000 2.594 58 R HA 0.224 4.564 4.340 0.000 0.000 0.272 58 R C -1.579 174.485 176.300 -0.394 0.000 1.074 58 R CA -1.174 54.655 56.100 -0.452 0.000 1.105 58 R CB -0.130 29.633 30.300 -0.895 0.000 1.008 58 R HN -0.063 nan 8.270 nan 0.000 0.472 59 P HA -0.203 nan 4.420 nan 0.000 0.216 59 P C 0.680 177.959 177.300 -0.035 0.000 1.153 59 P CA 1.327 64.364 63.100 -0.106 0.000 0.858 59 P CB -0.058 31.619 31.700 -0.038 0.000 0.789 60 F N -2.311 117.678 119.950 0.066 0.000 2.293 60 F HA -0.060 4.467 4.527 0.000 0.000 0.300 60 F C 1.994 177.820 175.800 0.044 0.000 1.086 60 F CA 0.077 58.102 58.000 0.042 0.000 1.375 60 F CB -1.990 37.014 39.000 0.007 0.000 1.045 60 F HN -0.173 nan 8.300 nan 0.000 0.516 61 F N 2.956 122.895 119.950 -0.019 0.000 2.048 61 F HA -0.205 4.322 4.527 0.000 0.000 0.296 61 F C -0.662 175.176 175.800 0.063 0.000 1.109 61 F CA 2.339 60.362 58.000 0.040 0.000 1.214 61 F CB -1.925 37.028 39.000 -0.078 0.000 0.963 61 F HN -0.025 nan 8.300 nan 0.000 0.491 62 P HA -0.089 nan 4.420 nan 0.000 0.216 62 P C 1.717 178.956 177.300 -0.102 0.000 1.150 62 P CA 2.229 65.249 63.100 -0.133 0.000 0.837 62 P CB -0.505 31.207 31.700 0.020 0.000 0.786 63 G N 0.006 108.809 108.800 0.005 0.000 2.402 63 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 63 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 63 G C 1.429 176.374 174.900 0.075 0.000 1.162 63 G CA 0.452 45.590 45.100 0.064 0.000 0.777 63 G HN 0.222 nan 8.290 nan 0.000 0.539 64 L N 1.067 122.281 121.223 -0.014 0.000 2.079 64 L HA -0.047 4.294 4.340 0.000 0.000 0.210 64 L C 2.793 179.564 176.870 -0.164 0.000 1.081 64 L CA 1.535 56.273 54.840 -0.170 0.000 0.752 64 L CB -0.497 41.373 42.059 -0.313 0.000 0.896 64 L HN 0.089 nan 8.230 nan 0.000 0.433 65 V N -0.191 119.571 119.914 -0.253 0.000 2.323 65 V HA -0.236 3.884 4.120 0.000 0.000 0.244 65 V C 2.610 178.683 176.094 -0.035 0.000 1.041 65 V CA 1.874 64.067 62.300 -0.178 0.000 1.025 65 V CB -0.747 30.847 31.823 -0.382 0.000 0.656 65 V HN 0.519 nan 8.190 nan 0.000 0.451 66 K N -0.153 120.229 120.400 -0.030 0.000 2.057 66 K HA -0.227 4.093 4.320 0.000 0.000 0.207 66 K C 2.072 178.710 176.600 0.063 0.000 1.049 66 K CA 1.753 58.044 56.287 0.007 0.000 0.931 66 K CB -0.672 31.824 32.500 -0.006 0.000 0.714 66 K HN 0.415 nan 8.250 nan 0.000 0.440 67 Y N 0.638 120.910 120.300 -0.046 0.000 2.049 67 Y HA -0.191 4.359 4.550 0.000 0.000 0.277 67 Y C 1.984 177.884 175.900 -0.001 0.000 1.143 67 Y CA 2.157 60.241 58.100 -0.027 0.000 1.115 67 Y CB -0.209 38.224 38.460 -0.045 0.000 0.975 67 Y HN 0.037 nan 8.280 nan 0.000 0.487 68 M N -0.079 119.692 119.600 0.285 0.000 2.539 68 M HA -0.178 4.302 4.480 0.000 0.000 0.261 68 M C 1.388 177.777 176.300 0.149 0.000 1.069 68 M CA 1.407 56.834 55.300 0.212 0.000 1.081 68 M CB -1.328 31.408 32.600 0.227 0.000 1.412 68 M HN 0.406 nan 8.290 nan 0.000 0.482 69 N N 0.038 118.801 118.700 0.105 0.000 2.325 69 N HA -0.046 4.694 4.740 0.000 0.000 0.182 69 N C 1.550 177.076 175.510 0.027 0.000 1.088 69 N CA 0.790 53.871 53.050 0.052 0.000 0.879 69 N CB 0.209 38.713 38.487 0.028 0.000 0.983 69 N HN 0.229 nan 8.380 nan 0.000 0.471 70 S N -1.830 113.890 115.700 0.034 0.000 2.442 70 S HA 0.126 4.596 4.470 0.000 0.000 0.236 70 S C 0.952 175.552 174.600 0.001 0.000 1.007 70 S CA 0.699 58.898 58.200 -0.002 0.000 0.965 70 S CB -0.270 62.905 63.200 -0.042 0.000 0.773 70 S HN 0.300 nan 8.310 nan 0.000 0.504 71 G N 0.751 109.561 108.800 0.017 0.000 2.684 71 G HA2 0.590 4.550 3.960 0.000 0.000 0.290 71 G HA3 0.590 4.550 3.960 0.000 0.000 0.290 71 G C -3.468 171.412 174.900 -0.033 0.000 1.425 71 G CA -1.526 43.575 45.100 0.002 0.000 0.822 71 G HN 0.084 nan 8.290 nan 0.000 0.482 72 P HA 0.391 nan 4.420 nan 0.000 0.272 72 P C 0.016 177.196 177.300 -0.199 0.000 1.223 72 P CA -0.088 62.817 63.100 -0.325 0.000 0.784 72 P CB 1.607 32.852 31.700 -0.758 0.000 0.923 73 V N -0.664 119.132 119.914 -0.197 0.000 3.113 73 V HA 0.629 4.750 4.120 0.000 0.000 0.316 73 V C -0.499 175.626 176.094 0.052 0.000 1.125 73 V CA -1.060 61.237 62.300 -0.006 0.000 1.026 73 V CB 1.988 33.848 31.823 0.062 0.000 1.080 73 V HN 0.231 nan 8.190 nan 0.000 0.444 74 V N 2.002 121.994 119.914 0.131 0.000 2.326 74 V HA 0.783 4.903 4.120 0.000 0.000 0.281 74 V C 0.533 176.644 176.094 0.028 0.000 1.015 74 V CA 0.033 62.449 62.300 0.192 0.000 0.823 74 V CB 0.868 32.815 31.823 0.207 0.000 1.009 74 V HN 1.326 nan 8.190 nan 0.000 0.436 75 A N 7.166 130.023 122.820 0.062 0.000 2.290 75 A HA 0.964 5.284 4.320 0.000 0.000 0.310 75 A C -0.367 177.385 177.584 0.280 0.000 1.202 75 A CA -0.360 51.673 52.037 -0.005 0.000 0.837 75 A CB 0.733 19.791 19.000 0.097 0.000 1.139 75 A HN 0.823 nan 8.150 nan 0.000 0.509 76 M N 1.464 121.086 119.600 0.036 0.000 2.618 76 M HA 0.533 5.013 4.480 0.000 0.000 0.281 76 M C -1.380 174.769 176.300 -0.252 0.000 1.267 76 M CA -0.740 54.521 55.300 -0.066 0.000 0.845 76 M CB 2.568 35.060 32.600 -0.179 0.000 1.732 76 M HN 0.267 nan 8.290 nan 0.000 0.461 77 V N 0.745 120.358 119.914 -0.502 0.000 2.525 77 V HA 0.467 4.587 4.120 0.000 0.000 0.299 77 V C -1.859 173.938 176.094 -0.495 0.000 1.034 77 V CA -0.434 61.633 62.300 -0.389 0.000 0.863 77 V CB 1.652 33.194 31.823 -0.469 0.000 0.999 77 V HN 0.787 nan 8.190 nan 0.000 0.423 78 W N 2.612 123.803 121.300 -0.181 0.000 2.587 78 W HA 0.642 5.302 4.660 0.001 0.000 0.324 78 W C 0.148 176.611 176.519 -0.093 0.000 1.040 78 W CA -0.364 56.905 57.345 -0.127 0.000 1.222 78 W CB 1.568 30.915 29.460 -0.189 0.000 1.381 78 W HN 0.592 nan 8.180 nan 0.000 0.483 79 E N 2.173 122.500 120.200 0.212 0.000 2.202 79 E HA 0.781 5.131 4.350 0.000 0.000 0.272 79 E C 0.055 176.867 176.600 0.354 0.000 0.951 79 E CA -0.604 55.901 56.400 0.174 0.000 0.813 79 E CB 1.520 31.270 29.700 0.084 0.000 1.151 79 E HN 0.627 nan 8.360 nan 0.000 0.398 80 G N 2.015 111.008 108.800 0.321 0.000 2.340 80 G HA2 0.179 4.139 3.960 0.000 0.000 0.300 80 G HA3 0.179 4.139 3.960 0.000 0.000 0.300 80 G C -1.700 173.438 174.900 0.396 0.000 1.488 80 G CA -0.898 44.534 45.100 0.553 0.000 0.878 80 G HN 0.600 nan 8.290 nan 0.000 0.618 81 L N 1.626 123.116 121.223 0.445 0.000 2.597 81 L HA 0.422 4.762 4.340 0.000 0.000 0.271 81 L C 1.128 178.172 176.870 0.290 0.000 1.157 81 L CA 0.757 55.760 54.840 0.272 0.000 0.928 81 L CB -0.580 41.659 42.059 0.300 0.000 1.216 81 L HN 0.780 nan 8.230 nan 0.000 0.481 82 N N 2.333 121.138 118.700 0.175 0.000 2.776 82 N HA -0.194 4.546 4.740 0.000 0.000 0.250 82 N C 1.041 176.616 175.510 0.109 0.000 1.112 82 N CA 0.914 54.045 53.050 0.134 0.000 0.733 82 N CB -0.882 37.687 38.487 0.137 0.000 1.097 82 N HN 0.548 nan 8.380 nan 0.000 0.558 83 V N -1.229 118.711 119.914 0.043 0.000 2.277 83 V HA -0.332 3.788 4.120 0.000 0.000 0.253 83 V C 2.405 178.413 176.094 -0.143 0.000 1.067 83 V CA 2.470 64.621 62.300 -0.248 0.000 1.047 83 V CB -0.899 30.748 31.823 -0.295 0.000 0.649 83 V HN 0.215 nan 8.190 nan 0.000 0.447 84 V N 0.238 120.127 119.914 -0.042 0.000 2.255 84 V HA -0.342 3.778 4.120 0.000 0.000 0.247 84 V C 2.557 178.651 176.094 -0.000 0.000 1.051 84 V CA 2.730 65.022 62.300 -0.013 0.000 1.018 84 V CB -0.801 31.031 31.823 0.015 0.000 0.641 84 V HN 0.615 nan 8.190 nan 0.000 0.445 85 K N 0.226 120.638 120.400 0.020 0.000 2.001 85 K HA -0.203 4.117 4.320 0.000 0.000 0.208 85 K C 2.321 178.941 176.600 0.034 0.000 1.048 85 K CA 2.126 58.431 56.287 0.030 0.000 0.932 85 K CB -0.397 32.127 32.500 0.041 0.000 0.715 85 K HN 0.682 nan 8.250 nan 0.000 0.437 86 T N -2.243 112.349 114.554 0.063 0.000 2.821 86 T HA -0.014 4.337 4.350 0.000 0.000 0.267 86 T C 2.055 176.780 174.700 0.042 0.000 1.046 86 T CA 1.034 63.187 62.100 0.089 0.000 1.139 86 T CB -0.770 68.234 68.868 0.226 0.000 0.871 86 T HN 0.335 nan 8.240 nan 0.000 0.454 87 G N 1.916 110.711 108.800 -0.008 0.000 2.446 87 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 87 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 87 G C 1.905 176.818 174.900 0.021 0.000 1.168 87 G CA 0.527 45.625 45.100 -0.003 0.000 0.771 87 G HN 0.534 nan 8.290 nan 0.000 0.551 88 R N -0.143 120.363 120.500 0.009 0.000 2.120 88 R HA -0.010 4.331 4.340 0.000 0.000 0.234 88 R C 2.591 178.891 176.300 0.001 0.000 1.123 88 R CA 1.031 57.134 56.100 0.006 0.000 0.975 88 R CB -0.587 29.715 30.300 0.004 0.000 0.866 88 R HN 0.323 nan 8.270 nan 0.000 0.446 89 V N 1.486 121.397 119.914 -0.004 0.000 2.407 89 V HA -0.245 3.876 4.120 0.000 0.000 0.248 89 V C 2.295 178.367 176.094 -0.037 0.000 1.055 89 V CA 1.742 64.034 62.300 -0.014 0.000 1.049 89 V CB -0.364 31.454 31.823 -0.008 0.000 0.662 89 V HN 0.308 nan 8.190 nan 0.000 0.455 90 M N -1.131 118.428 119.600 -0.067 0.000 2.175 90 M HA -0.114 4.366 4.480 0.000 0.000 0.264 90 M C 2.064 178.325 176.300 -0.065 0.000 1.063 90 M CA 1.558 56.782 55.300 -0.127 0.000 1.119 90 M CB -0.369 32.044 32.600 -0.312 0.000 1.377 90 M HN 0.249 nan 8.290 nan 0.000 0.415 91 L N -0.105 121.113 121.223 -0.009 0.000 2.093 91 L HA 0.094 4.434 4.340 0.000 0.000 0.208 91 L C 1.313 178.196 176.870 0.022 0.000 1.085 91 L CA 1.522 56.386 54.840 0.039 0.000 0.755 91 L CB -1.118 40.972 42.059 0.052 0.000 0.904 91 L HN 0.480 nan 8.230 nan 0.000 0.435 92 G N -1.053 107.748 108.800 0.003 0.000 2.631 92 G HA2 -0.150 3.810 3.960 0.000 0.000 0.504 92 G HA3 -0.150 3.810 3.960 0.000 0.000 0.504 92 G C -0.612 174.292 174.900 0.007 0.000 1.306 92 G CA -0.839 44.259 45.100 -0.002 0.000 0.897 92 G HN 0.012 nan 8.290 nan 0.000 0.520 93 E N -0.119 120.084 120.200 0.005 0.000 2.398 93 E HA 0.274 4.624 4.350 0.000 0.000 0.263 93 E C 1.806 178.416 176.600 0.016 0.000 1.046 93 E CA 0.504 56.911 56.400 0.011 0.000 0.908 93 E CB 0.553 30.257 29.700 0.007 0.000 0.963 93 E HN 0.545 nan 8.360 nan 0.000 0.431 94 T N 1.215 115.782 114.554 0.022 0.000 2.803 94 T HA -0.173 4.178 4.350 0.000 0.000 0.269 94 T C 0.956 175.661 174.700 0.008 0.000 1.052 94 T CA 1.088 63.203 62.100 0.024 0.000 1.136 94 T CB -0.085 68.802 68.868 0.033 0.000 0.864 94 T HN 0.247 nan 8.240 nan 0.000 0.467 95 N N 1.693 120.396 118.700 0.005 0.000 2.437 95 N HA 0.172 4.912 4.740 0.000 0.000 0.243 95 N C -2.315 173.198 175.510 0.004 0.000 1.041 95 N CA -2.496 50.553 53.050 -0.001 0.000 0.940 95 N CB 1.634 40.121 38.487 0.000 0.000 1.133 95 N HN -0.070 nan 8.380 nan 0.000 0.506 96 P HA -0.153 nan 4.420 nan 0.000 0.219 96 P C 0.685 177.987 177.300 0.002 0.000 1.144 96 P CA 1.189 64.294 63.100 0.009 0.000 0.806 96 P CB 0.250 31.961 31.700 0.019 0.000 0.771 97 A N -0.568 122.254 122.820 0.003 0.000 2.015 97 A HA -0.162 4.159 4.320 0.000 0.000 0.219 97 A C 1.656 179.238 177.584 -0.003 0.000 1.163 97 A CA 1.728 53.765 52.037 0.001 0.000 0.646 97 A CB -0.748 18.255 19.000 0.004 0.000 0.806 97 A HN 0.115 nan 8.150 nan 0.000 0.448 98 D N -0.552 119.847 120.400 -0.002 0.000 2.407 98 D HA 0.126 4.766 4.640 0.000 0.000 0.208 98 D C -0.055 176.241 176.300 -0.008 0.000 1.083 98 D CA 0.160 54.158 54.000 -0.003 0.000 0.844 98 D CB 0.215 41.016 40.800 0.001 0.000 0.967 98 D HN 0.177 nan 8.370 nan 0.000 0.506 99 S N 2.007 117.701 115.700 -0.010 0.000 2.510 99 S HA 0.100 4.571 4.470 0.000 0.000 0.279 99 S C 0.575 175.157 174.600 -0.030 0.000 1.284 99 S CA -0.298 57.892 58.200 -0.016 0.000 1.059 99 S CB 1.139 64.331 63.200 -0.013 0.000 0.901 99 S HN -0.033 nan 8.310 nan 0.000 0.491 100 K N 3.396 123.775 120.400 -0.034 0.000 2.270 100 K HA 0.290 4.610 4.320 0.000 0.000 0.276 100 K C -2.614 173.948 176.600 -0.064 0.000 1.023 100 K CA -2.418 53.843 56.287 -0.043 0.000 0.955 100 K CB -0.047 32.431 32.500 -0.038 0.000 0.975 100 K HN 0.268 nan 8.250 nan 0.000 0.471 101 P HA -0.037 nan 4.420 nan 0.000 0.264 101 P C 0.689 177.930 177.300 -0.099 0.000 1.183 101 P CA 0.951 63.993 63.100 -0.097 0.000 0.763 101 P CB 0.441 32.093 31.700 -0.080 0.000 0.807 102 G N 1.340 110.061 108.800 -0.132 0.000 2.352 102 G HA2 -0.168 3.792 3.960 0.000 0.000 0.204 102 G HA3 -0.168 3.792 3.960 0.000 0.000 0.204 102 G C 0.289 175.119 174.900 -0.118 0.000 1.004 102 G CA 0.170 45.200 45.100 -0.116 0.000 0.648 102 G HN 0.780 nan 8.290 nan 0.000 0.491 103 T N -0.576 113.911 114.554 -0.113 0.000 2.918 103 T HA 0.724 5.074 4.350 0.000 0.000 0.283 103 T C 1.725 176.372 174.700 -0.089 0.000 1.001 103 T CA -0.119 61.930 62.100 -0.084 0.000 1.041 103 T CB 1.814 70.649 68.868 -0.055 0.000 1.028 103 T HN 0.200 nan 8.240 nan 0.000 0.511 104 I N 0.638 121.214 120.570 0.011 0.000 2.091 104 I HA -0.223 3.947 4.170 0.000 0.000 0.239 104 I C 3.102 179.312 176.117 0.155 0.000 1.061 104 I CA 1.563 62.968 61.300 0.175 0.000 1.317 104 I CB -0.325 37.807 38.000 0.220 0.000 1.031 104 I HN 0.695 nan 8.210 nan 0.000 0.401 105 R N 0.408 120.959 120.500 0.085 0.000 2.092 105 R HA -0.088 4.252 4.340 0.000 0.000 0.231 105 R C 2.376 178.673 176.300 -0.005 0.000 1.119 105 R CA 1.349 57.489 56.100 0.067 0.000 0.970 105 R CB -0.676 29.652 30.300 0.047 0.000 0.864 105 R HN 0.472 nan 8.270 nan 0.000 0.440 106 G N 0.817 109.582 108.800 -0.059 0.000 2.443 106 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 106 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 106 G C 0.817 175.609 174.900 -0.180 0.000 1.131 106 G CA 0.761 45.803 45.100 -0.096 0.000 0.775 106 G HN 0.229 nan 8.290 nan 0.000 0.547 107 D N -0.356 119.835 120.400 -0.348 0.000 2.277 107 D HA 0.088 4.728 4.640 0.000 0.000 0.209 107 D C 1.371 177.281 176.300 -0.650 0.000 0.970 107 D CA 0.414 54.024 54.000 -0.650 0.000 0.874 107 D CB 0.050 40.124 40.800 -1.210 0.000 0.982 107 D HN 0.400 nan 8.370 nan 0.000 0.504 108 F N 0.308 120.264 119.950 0.009 0.000 2.706 108 F HA 0.193 4.720 4.527 0.001 0.000 0.308 108 F C 1.029 176.840 175.800 0.019 0.000 1.095 108 F CA -0.753 57.256 58.000 0.015 0.000 1.244 108 F CB 0.059 39.071 39.000 0.020 0.000 1.063 108 F HN -0.038 nan 8.300 nan 0.000 0.582 109 C N -1.419 117.966 119.300 0.142 0.000 3.154 109 C HA 0.751 5.212 4.460 0.000 0.000 0.312 109 C C 0.969 175.992 174.990 0.055 0.000 1.349 109 C CA -0.871 58.209 59.018 0.103 0.000 1.518 109 C CB 1.211 29.014 27.740 0.105 0.000 1.934 109 C HN 0.312 nan 8.230 nan 0.000 0.462 110 I N -0.457 120.144 120.570 0.050 0.000 3.739 110 I HA 0.182 4.352 4.170 0.000 0.000 0.272 110 I C 0.840 176.974 176.117 0.029 0.000 1.167 110 I CA 0.196 61.516 61.300 0.033 0.000 1.386 110 I CB -0.162 37.858 38.000 0.033 0.000 1.490 110 I HN 0.754 nan 8.210 nan 0.000 0.452 111 Q N 1.309 121.131 119.800 0.037 0.000 2.222 111 Q HA 0.257 4.597 4.340 0.000 0.000 0.252 111 Q C 0.787 176.798 176.000 0.020 0.000 0.926 111 Q CA -0.298 55.523 55.803 0.031 0.000 0.899 111 Q CB 2.619 31.383 28.738 0.043 0.000 1.250 111 Q HN 0.090 nan 8.270 nan 0.000 0.441 112 V N 2.840 122.753 119.914 -0.002 0.000 2.407 112 V HA -0.195 3.925 4.120 0.000 0.000 0.248 112 V C 1.878 177.930 176.094 -0.071 0.000 1.055 112 V CA 2.115 64.394 62.300 -0.036 0.000 1.049 112 V CB -1.096 30.694 31.823 -0.055 0.000 0.662 112 V HN 1.029 nan 8.190 nan 0.000 0.455 113 G N 0.796 109.576 108.800 -0.034 0.000 2.440 113 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 113 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 113 G C 1.146 176.039 174.900 -0.012 0.000 1.154 113 G CA 0.368 45.451 45.100 -0.029 0.000 0.767 113 G HN 0.480 nan 8.290 nan 0.000 0.552 114 R N 1.354 121.907 120.500 0.090 0.000 3.050 114 R HA 0.130 4.471 4.340 0.000 0.000 0.275 114 R C -0.224 176.114 176.300 0.064 0.000 1.373 114 R CA -0.357 55.820 56.100 0.129 0.000 1.612 114 R CB 0.110 30.510 30.300 0.165 0.000 1.218 114 R HN 0.442 nan 8.270 nan 0.000 0.621 115 N N 2.188 120.898 118.700 0.017 0.000 2.346 115 N HA -0.034 4.706 4.740 0.000 0.000 0.225 115 N C 1.271 176.816 175.510 0.058 0.000 1.144 115 N CA -0.240 52.830 53.050 0.033 0.000 0.837 115 N CB -0.532 37.961 38.487 0.009 0.000 1.069 115 N HN 0.671 nan 8.380 nan 0.000 0.487 116 I N -4.117 116.496 120.570 0.072 0.000 3.538 116 I HA -0.406 3.765 4.170 0.000 0.000 0.191 116 I C -0.112 176.045 176.117 0.067 0.000 0.468 116 I CA 1.470 62.816 61.300 0.078 0.000 1.255 116 I CB -1.213 36.842 38.000 0.091 0.000 1.056 116 I HN 0.317 nan 8.210 nan 0.000 0.288 117 I N -0.807 119.804 120.570 0.069 0.000 3.093 117 I HA 0.573 4.743 4.170 0.000 0.000 0.308 117 I C -1.101 175.076 176.117 0.099 0.000 1.303 117 I CA -0.877 60.460 61.300 0.063 0.000 0.975 117 I CB 2.261 40.297 38.000 0.059 0.000 1.286 117 I HN 0.285 nan 8.210 nan 0.000 0.459 118 H N 3.334 122.388 119.070 -0.026 0.000 2.679 118 H HA 0.791 5.347 4.556 0.000 0.000 0.360 118 H C -1.152 174.164 175.328 -0.020 0.000 1.105 118 H CA -0.258 55.796 56.048 0.010 0.000 1.196 118 H CB 2.130 31.919 29.762 0.045 0.000 1.636 118 H HN 0.712 nan 8.280 nan 0.000 0.531 119 G N 2.114 110.448 108.800 -0.776 0.000 2.591 119 G HA2 0.425 4.385 3.960 0.000 0.000 0.306 119 G HA3 0.425 4.385 3.960 0.000 0.000 0.306 119 G C -1.055 173.490 174.900 -0.592 0.000 1.334 119 G CA -0.888 43.867 45.100 -0.574 0.000 0.981 119 G HN 0.675 nan 8.290 nan 0.000 0.491 120 S N 0.758 116.308 115.700 -0.249 0.000 2.549 120 S HA 0.073 4.543 4.470 0.000 0.000 0.286 120 S C 1.282 175.895 174.600 0.022 0.000 1.314 120 S CA 0.010 58.219 58.200 0.015 0.000 1.062 120 S CB 1.110 64.379 63.200 0.116 0.000 0.865 120 S HN 0.792 nan 8.310 nan 0.000 0.498 121 D N 0.677 121.124 120.400 0.078 0.000 2.317 121 D HA -0.038 4.602 4.640 0.000 0.000 0.211 121 D C 0.594 176.924 176.300 0.050 0.000 0.966 121 D CA 0.380 54.418 54.000 0.064 0.000 0.876 121 D CB 0.034 40.886 40.800 0.086 0.000 0.927 121 D HN 0.483 nan 8.370 nan 0.000 0.519 122 S N -0.905 114.827 115.700 0.052 0.000 2.587 122 S HA 0.276 4.746 4.470 0.000 0.000 0.269 122 S C 0.851 175.477 174.600 0.044 0.000 1.154 122 S CA -0.288 57.937 58.200 0.042 0.000 0.824 122 S CB 1.446 64.669 63.200 0.038 0.000 1.118 122 S HN -0.052 nan 8.310 nan 0.000 0.462 123 V N -0.144 119.791 119.914 0.037 0.000 2.407 123 V HA -0.076 4.044 4.120 0.000 0.000 0.248 123 V C 2.428 178.543 176.094 0.035 0.000 1.055 123 V CA 2.047 64.369 62.300 0.036 0.000 1.049 123 V CB -1.297 30.543 31.823 0.029 0.000 0.662 123 V HN 0.975 nan 8.190 nan 0.000 0.455 124 K N 0.846 121.264 120.400 0.030 0.000 2.026 124 K HA -0.139 4.181 4.320 0.000 0.000 0.208 124 K C 2.363 178.978 176.600 0.026 0.000 1.048 124 K CA 1.849 58.150 56.287 0.024 0.000 0.929 124 K CB -0.248 32.263 32.500 0.019 0.000 0.713 124 K HN 0.576 nan 8.250 nan 0.000 0.439 125 S N 0.688 116.409 115.700 0.034 0.000 2.368 125 S HA -0.107 4.363 4.470 0.000 0.000 0.224 125 S C 2.051 176.684 174.600 0.055 0.000 1.029 125 S CA 0.993 59.214 58.200 0.035 0.000 0.988 125 S CB -0.300 62.933 63.200 0.056 0.000 0.838 125 S HN 0.501 nan 8.310 nan 0.000 0.462 126 A N 2.381 125.248 122.820 0.077 0.000 1.873 126 A HA -0.208 4.113 4.320 0.000 0.000 0.218 126 A C 2.096 179.734 177.584 0.091 0.000 1.193 126 A CA 1.635 53.738 52.037 0.109 0.000 0.629 126 A CB -0.645 18.409 19.000 0.090 0.000 0.826 126 A HN 0.376 nan 8.150 nan 0.000 0.447 127 E N -0.051 120.186 120.200 0.061 0.000 2.110 127 E HA -0.171 4.180 4.350 0.000 0.000 0.193 127 E C 1.988 178.614 176.600 0.043 0.000 0.988 127 E CA 1.256 57.687 56.400 0.052 0.000 0.804 127 E CB -0.309 29.413 29.700 0.036 0.000 0.745 127 E HN 0.673 nan 8.360 nan 0.000 0.458 128 K N 0.856 121.271 120.400 0.024 0.000 1.985 128 K HA -0.155 4.166 4.320 0.000 0.000 0.210 128 K C 2.197 178.795 176.600 -0.003 0.000 1.047 128 K CA 1.459 57.747 56.287 0.002 0.000 0.932 128 K CB -0.110 32.376 32.500 -0.023 0.000 0.716 128 K HN 0.118 nan 8.250 nan 0.000 0.439 129 E N 0.671 120.853 120.200 -0.029 0.000 2.085 129 E HA -0.211 4.139 4.350 0.000 0.000 0.194 129 E C 2.058 178.613 176.600 -0.074 0.000 0.994 129 E CA 1.319 57.654 56.400 -0.107 0.000 0.801 129 E CB -0.220 29.335 29.700 -0.242 0.000 0.743 129 E HN 0.298 nan 8.360 nan 0.000 0.453 130 I N 1.033 121.631 120.570 0.047 0.000 2.208 130 I HA -0.284 3.886 4.170 0.000 0.000 0.245 130 I C 2.340 178.618 176.117 0.270 0.000 1.097 130 I CA 0.947 62.389 61.300 0.237 0.000 1.363 130 I CB -0.232 37.873 38.000 0.176 0.000 1.051 130 I HN 0.012 nan 8.210 nan 0.000 0.413 131 S N 0.652 116.441 115.700 0.148 0.000 2.387 131 S HA -0.064 4.406 4.470 0.000 0.000 0.226 131 S C 1.982 176.648 174.600 0.111 0.000 1.026 131 S CA 0.759 59.032 58.200 0.121 0.000 0.972 131 S CB -0.261 62.977 63.200 0.064 0.000 0.814 131 S HN 0.395 nan 8.310 nan 0.000 0.477 132 L N -0.546 120.728 121.223 0.085 0.000 2.093 132 L HA -0.043 4.297 4.340 0.000 0.000 0.208 132 L C 1.525 178.436 176.870 0.069 0.000 1.085 132 L CA 1.684 56.538 54.840 0.023 0.000 0.755 132 L CB -0.397 41.620 42.059 -0.071 0.000 0.904 132 L HN 0.443 nan 8.230 nan 0.000 0.435 133 W N -1.252 120.023 121.300 -0.041 0.000 2.762 133 W HA 0.114 4.774 4.660 0.000 0.000 0.265 133 W C 0.454 176.757 176.519 -0.360 0.000 1.263 133 W CA -0.368 56.890 57.345 -0.144 0.000 1.411 133 W CB 0.011 29.287 29.460 -0.307 0.000 1.065 133 W HN -0.114 nan 8.180 nan 0.000 0.609 134 F N 0.612 120.713 119.950 0.252 0.000 2.556 134 F HA 0.425 4.952 4.527 0.000 0.000 0.327 134 F C 0.365 176.219 175.800 0.091 0.000 1.059 134 F CA -1.496 56.604 58.000 0.166 0.000 0.953 134 F CB 1.121 40.221 39.000 0.167 0.000 1.227 134 F HN -0.577 nan 8.300 nan 0.000 0.478 135 K N 3.003 123.561 120.400 0.263 0.000 2.130 135 K HA 0.267 4.587 4.320 0.000 0.000 0.268 135 K C -1.825 174.864 176.600 0.149 0.000 0.983 135 K CA -1.625 54.750 56.287 0.147 0.000 0.893 135 K CB 1.279 33.834 32.500 0.093 0.000 1.066 135 K HN 0.243 nan 8.250 nan 0.000 0.450 136 P HA -0.229 nan 4.420 nan 0.000 0.220 136 P C 0.626 177.962 177.300 0.060 0.000 1.144 136 P CA 1.453 64.597 63.100 0.072 0.000 0.800 136 P CB 0.334 32.065 31.700 0.050 0.000 0.772 137 E N -0.152 120.085 120.200 0.062 0.000 2.502 137 E HA -0.066 4.284 4.350 0.000 0.000 0.194 137 E C 1.539 178.176 176.600 0.062 0.000 1.062 137 E CA 0.133 56.564 56.400 0.050 0.000 0.867 137 E CB 0.017 29.742 29.700 0.041 0.000 0.888 137 E HN 0.344 nan 8.360 nan 0.000 0.510 138 E N -0.132 120.125 120.200 0.095 0.000 2.318 138 E HA 0.049 4.399 4.350 0.000 0.000 0.193 138 E C 0.116 176.749 176.600 0.054 0.000 0.998 138 E CA 0.018 56.491 56.400 0.122 0.000 0.859 138 E CB 0.391 30.249 29.700 0.262 0.000 0.812 138 E HN 0.225 nan 8.360 nan 0.000 0.492 139 L N 3.049 124.281 121.223 0.015 0.000 2.433 139 L HA 0.145 4.485 4.340 0.000 0.000 0.284 139 L C -0.152 176.713 176.870 -0.008 0.000 1.120 139 L CA -0.298 54.509 54.840 -0.055 0.000 0.879 139 L CB 0.336 42.357 42.059 -0.064 0.000 1.232 139 L HN -0.110 nan 8.230 nan 0.000 0.454 140 V N 2.672 122.592 119.914 0.010 0.000 2.583 140 V HA 0.142 4.262 4.120 0.000 0.000 0.287 140 V C 0.116 176.297 176.094 0.146 0.000 1.051 140 V CA -0.454 61.893 62.300 0.078 0.000 1.010 140 V CB 1.387 33.256 31.823 0.076 0.000 0.988 140 V HN 0.565 nan 8.190 nan 0.000 0.478 141 D N 4.268 124.748 120.400 0.134 0.000 2.344 141 D HA 0.583 5.223 4.640 0.000 0.000 0.239 141 D C -0.689 175.725 176.300 0.190 0.000 1.064 141 D CA 0.082 54.136 54.000 0.090 0.000 0.829 141 D CB 1.805 42.617 40.800 0.020 0.000 1.129 141 D HN 0.613 nan 8.370 nan 0.000 0.506 142 Y N -0.927 119.357 120.300 -0.027 0.000 2.744 142 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 142 Y C -1.185 174.705 175.900 -0.017 0.000 1.263 142 Y CA -1.495 56.594 58.100 -0.017 0.000 1.065 142 Y CB 1.413 39.868 38.460 -0.009 0.000 1.306 142 Y HN 0.018 nan 8.280 nan 0.000 0.459 143 K N 1.554 121.968 120.400 0.023 0.000 2.413 143 K HA 0.557 4.877 4.320 0.000 0.000 0.257 143 K C -1.100 175.536 176.600 0.059 0.000 0.946 143 K CA -0.726 55.512 56.287 -0.082 0.000 0.823 143 K CB 1.373 33.831 32.500 -0.070 0.000 1.109 143 K HN 0.849 nan 8.250 nan 0.000 0.427 144 S N 2.643 118.363 115.700 0.034 0.000 2.537 144 S HA -0.041 4.429 4.470 0.000 0.000 0.286 144 S C 1.644 176.358 174.600 0.190 0.000 1.299 144 S CA -0.551 57.750 58.200 0.169 0.000 1.067 144 S CB 0.151 63.462 63.200 0.185 0.000 0.864 144 S HN 0.856 nan 8.310 nan 0.000 0.494 145 C N 1.238 120.649 119.300 0.185 0.000 2.419 145 C HA 0.180 4.640 4.460 0.000 0.000 0.283 145 C C 1.925 177.048 174.990 0.222 0.000 1.373 145 C CA 0.221 59.344 59.018 0.175 0.000 1.781 145 C CB -1.959 25.870 27.740 0.148 0.000 1.886 145 C HN 0.949 nan 8.230 nan 0.000 0.520 146 A N -0.798 122.164 122.820 0.235 0.000 2.460 146 A HA 0.171 4.492 4.320 0.000 0.000 0.258 146 A C 1.891 179.623 177.584 0.247 0.000 1.300 146 A CA 0.139 52.359 52.037 0.304 0.000 0.913 146 A CB -1.175 17.955 19.000 0.216 0.000 1.031 146 A HN 0.802 nan 8.150 nan 0.000 0.512 147 H N 1.045 120.195 119.070 0.134 0.000 2.319 147 H HA -0.161 4.395 4.556 0.000 0.000 0.297 147 H C 0.568 175.957 175.328 0.101 0.000 1.097 147 H CA 2.036 58.162 56.048 0.130 0.000 1.285 147 H CB 0.150 29.991 29.762 0.131 0.000 1.368 147 H HN 0.428 nan 8.280 nan 0.000 0.495 148 D N -0.588 119.800 120.400 -0.019 0.000 2.350 148 D HA -0.122 4.518 4.640 0.000 0.000 0.216 148 D C 1.465 177.553 176.300 -0.355 0.000 0.968 148 D CA 0.553 54.419 54.000 -0.224 0.000 0.894 148 D CB -0.509 40.114 40.800 -0.296 0.000 0.909 148 D HN 0.562 nan 8.370 nan 0.000 0.520 149 W N -0.047 121.207 121.300 -0.077 0.000 3.211 149 W HA 0.092 4.752 4.660 0.000 0.000 0.292 149 W C 1.794 178.203 176.519 -0.184 0.000 1.268 149 W CA -0.189 57.098 57.345 -0.096 0.000 1.702 149 W CB 0.469 29.891 29.460 -0.064 0.000 1.092 149 W HN -0.217 nan 8.180 nan 0.000 0.643 150 V N -1.477 118.358 119.914 -0.131 0.000 3.263 150 V HA 0.063 4.184 4.120 0.000 0.000 0.248 150 V C -0.095 175.606 176.094 -0.654 0.000 1.145 150 V CA 0.821 62.856 62.300 -0.442 0.000 1.107 150 V CB -0.413 31.013 31.823 -0.662 0.000 0.797 150 V HN -0.118 nan 8.190 nan 0.000 0.467 151 Y N 0.000 120.157 120.300 -0.238 0.000 2.660 151 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 151 Y CA 0.000 57.956 58.100 -0.240 0.000 1.940 151 Y CB 0.000 38.235 38.460 -0.375 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758