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 3ifj_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVDGRKPIH VVAAAKDGTL HARPVVSWFD DATA SEQUENCE QGTRDVIGLR IAGGAIVWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET DATA SEQUENCE GEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLRYSVIR EVLPTRRART YDLEVEELHT LVAEGVVVH 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.087 174.990 0.161 0.000 1.270 1 C CA 0.000 59.206 59.018 0.313 0.000 1.963 1 C CB 0.000 27.826 27.740 0.143 0.000 2.134 2 L N 2.301 123.589 121.223 0.108 0.000 2.322 2 L HA 0.736 5.086 4.340 0.017 0.000 0.279 2 L C 0.734 177.723 176.870 0.199 0.000 1.036 2 L CA -0.146 54.733 54.840 0.066 0.000 0.807 2 L CB 1.183 43.261 42.059 0.031 0.000 1.226 2 L HN 0.907 nan 8.230 nan 0.000 0.433 3 A N 1.983 124.924 122.820 0.202 0.000 2.332 3 A HA 0.184 4.515 4.320 0.017 0.000 0.258 3 A C 0.140 177.874 177.584 0.251 0.000 1.087 3 A CA -0.370 51.801 52.037 0.224 0.000 0.802 3 A CB 0.332 19.445 19.000 0.189 0.000 1.042 3 A HN 0.800 nan 8.150 nan 0.000 0.489 4 E N 0.032 120.396 120.200 0.274 0.000 2.502 4 E HA 0.258 4.618 4.350 0.017 0.000 0.261 4 E C 1.141 177.795 176.600 0.090 0.000 0.974 4 E CA 1.109 57.633 56.400 0.206 0.000 0.936 4 E CB -0.020 29.805 29.700 0.207 0.000 0.926 4 E HN 1.475 nan 8.360 nan 0.000 0.459 5 G N 3.277 112.108 108.800 0.051 0.000 2.232 5 G HA2 -0.242 3.728 3.960 0.017 0.000 0.226 5 G HA3 -0.242 3.728 3.960 0.017 0.000 0.226 5 G C 0.323 175.281 174.900 0.095 0.000 0.996 5 G CA 0.135 45.272 45.100 0.061 0.000 0.626 5 G HN 0.639 nan 8.290 nan 0.000 0.509 6 T N 2.510 117.132 114.554 0.113 0.000 2.867 6 T HA 0.398 4.758 4.350 0.017 0.000 0.297 6 T C 0.753 175.510 174.700 0.096 0.000 0.989 6 T CA 0.280 62.453 62.100 0.120 0.000 1.159 6 T CB 0.602 69.542 68.868 0.119 0.000 0.928 6 T HN 0.412 nan 8.240 nan 0.000 0.538 7 R N 2.797 123.356 120.500 0.100 0.000 2.297 7 R HA 0.422 4.772 4.340 0.017 0.000 0.308 7 R C -0.289 176.088 176.300 0.129 0.000 1.029 7 R CA -0.587 55.577 56.100 0.106 0.000 0.929 7 R CB 0.643 30.998 30.300 0.092 0.000 1.046 7 R HN 0.456 nan 8.270 nan 0.000 0.461 8 I N 4.419 125.087 120.570 0.163 0.000 2.410 8 I HA 0.172 4.353 4.170 0.017 0.000 0.286 8 I C -0.531 175.740 176.117 0.258 0.000 1.009 8 I CA -0.822 60.590 61.300 0.187 0.000 1.111 8 I CB 1.070 39.161 38.000 0.152 0.000 1.262 8 I HN 0.504 nan 8.210 nan 0.000 0.443 9 F N 6.376 126.382 119.950 0.093 0.000 2.420 9 F HA 0.298 4.841 4.527 0.027 0.000 0.352 9 F C 0.493 176.361 175.800 0.115 0.000 1.108 9 F CA -0.278 57.774 58.000 0.086 0.000 1.162 9 F CB 0.568 39.596 39.000 0.046 0.000 1.118 9 F HN 0.418 nan 8.300 nan 0.000 0.510 10 D N 8.814 128.906 120.400 -0.514 0.000 2.347 10 D HA 0.202 4.852 4.640 0.017 0.000 0.235 10 D C -1.883 173.862 176.300 -0.926 0.000 1.149 10 D CA -2.275 51.475 54.000 -0.416 0.000 0.850 10 D CB 1.753 42.501 40.800 -0.088 0.000 1.061 10 D HN 0.334 nan 8.370 nan 0.000 0.487 11 P HA -0.064 nan 4.420 nan 0.000 0.242 11 P C 1.097 178.269 177.300 -0.212 0.000 1.197 11 P CA 0.231 63.105 63.100 -0.377 0.000 0.765 11 P CB 0.759 32.439 31.700 -0.034 0.000 0.936 12 V N 0.376 120.154 119.914 -0.228 0.000 2.581 12 V HA -0.067 4.063 4.120 0.017 0.000 0.240 12 V C 2.762 178.773 176.094 -0.138 0.000 1.054 12 V CA 2.293 64.480 62.300 -0.188 0.000 1.076 12 V CB -1.252 30.389 31.823 -0.304 0.000 0.748 12 V HN 0.245 nan 8.190 nan 0.000 0.474 13 T N -2.615 111.855 114.554 -0.139 0.000 3.035 13 T HA 0.245 4.605 4.350 0.017 0.000 0.259 13 T C 1.667 176.314 174.700 -0.089 0.000 1.078 13 T CA 1.155 63.205 62.100 -0.083 0.000 1.132 13 T CB 0.529 69.378 68.868 -0.031 0.000 0.900 13 T HN 0.982 nan 8.240 nan 0.000 0.480 14 G N 1.037 109.713 108.800 -0.206 0.000 2.176 14 G HA2 -0.230 3.740 3.960 0.017 0.000 0.253 14 G HA3 -0.230 3.740 3.960 0.017 0.000 0.253 14 G C 0.184 175.097 174.900 0.020 0.000 0.979 14 G CA 0.240 45.303 45.100 -0.061 0.000 0.641 14 G HN 0.746 nan 8.290 nan 0.000 0.530 15 T N 1.774 116.256 114.554 -0.120 0.000 2.856 15 T HA 0.537 4.897 4.350 0.017 0.000 0.292 15 T C 0.325 174.943 174.700 -0.136 0.000 0.980 15 T CA 0.531 62.553 62.100 -0.130 0.000 1.091 15 T CB 1.521 70.254 68.868 -0.224 0.000 0.936 15 T HN 0.178 nan 8.240 nan 0.000 0.503 16 T N 4.628 119.139 114.554 -0.072 0.000 2.749 16 T HA 0.327 4.687 4.350 0.017 0.000 0.287 16 T C -0.194 174.419 174.700 -0.145 0.000 0.970 16 T CA -0.607 61.515 62.100 0.037 0.000 0.980 16 T CB 0.272 69.218 68.868 0.130 0.000 0.924 16 T HN 0.499 nan 8.240 nan 0.000 0.456 17 H N 2.026 121.138 119.070 0.071 0.000 2.616 17 H HA 0.476 5.041 4.556 0.014 0.000 0.353 17 H C 0.141 175.491 175.328 0.036 0.000 1.170 17 H CA -0.792 55.281 56.048 0.041 0.000 1.212 17 H CB 1.604 31.385 29.762 0.032 0.000 1.653 17 H HN 0.301 nan 8.280 nan 0.000 0.537 18 R N 1.369 121.955 120.500 0.144 0.000 2.294 18 R HA 0.145 4.496 4.340 0.017 0.000 0.319 18 R C 1.468 177.777 176.300 0.016 0.000 0.984 18 R CA -0.388 55.749 56.100 0.063 0.000 0.861 18 R CB 1.653 31.968 30.300 0.025 0.000 1.104 18 R HN 0.607 nan 8.270 nan 0.000 0.451 19 I N 3.106 123.671 120.570 -0.010 0.000 2.236 19 I HA -0.368 3.812 4.170 0.017 0.000 0.249 19 I C 2.312 178.247 176.117 -0.303 0.000 1.102 19 I CA 1.774 63.031 61.300 -0.071 0.000 1.365 19 I CB 0.110 38.109 38.000 -0.001 0.000 1.051 19 I HN 0.716 nan 8.210 nan 0.000 0.420 20 E N 0.294 120.170 120.200 -0.540 0.000 2.153 20 E HA -0.278 4.083 4.350 0.017 0.000 0.194 20 E C 1.276 177.664 176.600 -0.353 0.000 0.988 20 E CA 1.636 57.503 56.400 -0.888 0.000 0.811 20 E CB -0.616 28.681 29.700 -0.673 0.000 0.746 20 E HN 0.565 nan 8.360 nan 0.000 0.466 21 D N 1.049 121.346 120.400 -0.172 0.000 2.194 21 D HA -0.040 4.610 4.640 0.017 0.000 0.204 21 D C 2.261 178.522 176.300 -0.065 0.000 0.964 21 D CA 0.848 54.803 54.000 -0.075 0.000 0.846 21 D CB 0.020 40.818 40.800 -0.002 0.000 0.962 21 D HN 0.109 nan 8.370 nan 0.000 0.490 22 V N 0.888 120.772 119.914 -0.050 0.000 2.343 22 V HA -0.184 3.947 4.120 0.017 0.000 0.247 22 V C 2.656 178.781 176.094 0.052 0.000 1.051 22 V CA 1.008 63.301 62.300 -0.013 0.000 1.036 22 V CB -0.429 31.415 31.823 0.035 0.000 0.654 22 V HN 0.044 nan 8.190 nan 0.000 0.451 23 V N 0.169 120.129 119.914 0.077 0.000 2.307 23 V HA -0.212 3.918 4.120 0.017 0.000 0.245 23 V C 2.298 178.388 176.094 -0.007 0.000 1.045 23 V CA 2.124 64.519 62.300 0.159 0.000 1.024 23 V CB -0.672 31.313 31.823 0.271 0.000 0.651 23 V HN 0.528 nan 8.190 nan 0.000 0.449 24 D N 0.758 121.140 120.400 -0.030 0.000 2.144 24 D HA -0.112 4.539 4.640 0.017 0.000 0.199 24 D C 2.039 178.266 176.300 -0.122 0.000 0.984 24 D CA 1.704 55.679 54.000 -0.042 0.000 0.834 24 D CB -0.371 40.415 40.800 -0.023 0.000 0.955 24 D HN 0.511 nan 8.370 nan 0.000 0.465 25 G N -0.465 108.237 108.800 -0.164 0.000 2.939 25 G HA2 -0.095 3.875 3.960 0.017 0.000 0.210 25 G HA3 -0.095 3.875 3.960 0.017 0.000 0.210 25 G C 0.287 174.953 174.900 -0.390 0.000 1.160 25 G CA -0.336 44.637 45.100 -0.211 0.000 0.770 25 G HN -0.022 nan 8.290 nan 0.000 0.543 26 R N 0.162 120.291 120.500 -0.618 0.000 3.333 26 R HA -0.134 4.216 4.340 0.017 0.000 0.256 26 R C -0.403 175.266 176.300 -1.053 0.000 1.010 26 R CA 0.681 55.925 56.100 -1.428 0.000 0.680 26 R CB -2.183 27.397 30.300 -1.200 0.000 1.102 26 R HN 0.497 nan 8.270 nan 0.000 0.440 27 K N 1.963 122.080 120.400 -0.472 0.000 2.379 27 K HA 0.113 4.443 4.320 0.017 0.000 0.284 27 K C -1.558 175.113 176.600 0.118 0.000 1.044 27 K CA -1.221 54.970 56.287 -0.159 0.000 0.974 27 K CB 0.729 33.142 32.500 -0.145 0.000 0.962 27 K HN 0.013 nan 8.250 nan 0.000 0.474 28 P HA 0.043 nan 4.420 nan 0.000 0.220 28 P C -0.259 177.078 177.300 0.062 0.000 1.806 28 P CA -0.056 63.155 63.100 0.186 0.000 0.976 28 P CB -0.516 31.249 31.700 0.109 0.000 1.952 29 I N -1.365 119.223 120.570 0.031 0.000 3.110 29 I HA 0.488 4.668 4.170 0.017 0.000 0.314 29 I C -0.202 175.868 176.117 -0.077 0.000 1.020 29 I CA -0.973 60.325 61.300 -0.003 0.000 1.169 29 I CB 0.618 38.550 38.000 -0.114 0.000 1.437 29 I HN -0.016 nan 8.210 nan 0.000 0.595 30 H N 0.626 119.674 119.070 -0.036 0.000 2.616 30 H HA 0.758 5.315 4.556 0.002 0.000 0.353 30 H C -0.294 175.004 175.328 -0.050 0.000 1.170 30 H CA -0.371 55.651 56.048 -0.042 0.000 1.212 30 H CB 1.989 31.725 29.762 -0.043 0.000 1.653 30 H HN 0.633 nan 8.280 nan 0.000 0.537 31 V N -0.911 119.050 119.914 0.078 0.000 3.156 31 V HA 0.638 4.768 4.120 0.017 0.000 0.310 31 V C -0.798 175.346 176.094 0.084 0.000 1.234 31 V CA -1.012 61.323 62.300 0.058 0.000 1.065 31 V CB 1.777 33.627 31.823 0.045 0.000 1.088 31 V HN 0.455 nan 8.190 nan 0.000 0.451 32 V N 1.377 121.358 119.914 0.112 0.000 2.439 32 V HA 0.832 4.962 4.120 0.017 0.000 0.282 32 V C 0.533 176.691 176.094 0.107 0.000 1.039 32 V CA 0.496 62.869 62.300 0.121 0.000 0.913 32 V CB 0.820 32.735 31.823 0.154 0.000 0.983 32 V HN 1.424 nan 8.190 nan 0.000 0.460 33 A N 4.070 126.958 122.820 0.113 0.000 2.386 33 A HA 0.925 5.255 4.320 0.017 0.000 0.311 33 A C -0.208 177.466 177.584 0.150 0.000 1.068 33 A CA -0.455 51.652 52.037 0.116 0.000 0.743 33 A CB 1.642 20.694 19.000 0.086 0.000 1.258 33 A HN 1.210 nan 8.150 nan 0.000 0.429 34 A N 1.064 123.974 122.820 0.150 0.000 2.290 34 A HA 0.750 5.081 4.320 0.017 0.000 0.310 34 A C 0.558 178.251 177.584 0.181 0.000 1.202 34 A CA 0.239 52.367 52.037 0.152 0.000 0.837 34 A CB 0.383 19.445 19.000 0.102 0.000 1.139 34 A HN 2.106 nan 8.150 nan 0.000 0.509 35 A N 1.633 124.575 122.820 0.203 0.000 2.274 35 A HA 0.525 4.856 4.320 0.017 0.000 0.297 35 A C 1.449 179.110 177.584 0.129 0.000 1.191 35 A CA 0.121 52.245 52.037 0.146 0.000 0.889 35 A CB 0.239 19.303 19.000 0.106 0.000 1.294 35 A HN 0.986 nan 8.150 nan 0.000 0.506 36 K N -0.346 120.118 120.400 0.105 0.000 2.044 36 K HA -0.224 4.106 4.320 0.017 0.000 0.210 36 K C 0.832 177.480 176.600 0.080 0.000 1.049 36 K CA 2.280 58.628 56.287 0.101 0.000 0.927 36 K CB -0.292 32.257 32.500 0.081 0.000 0.713 36 K HN 0.804 nan 8.250 nan 0.000 0.443 37 D N -1.367 119.079 120.400 0.076 0.000 2.352 37 D HA 0.041 4.691 4.640 0.017 0.000 0.232 37 D C 1.006 177.340 176.300 0.057 0.000 1.055 37 D CA 0.789 54.827 54.000 0.064 0.000 0.891 37 D CB 0.086 40.925 40.800 0.065 0.000 0.897 37 D HN 0.490 nan 8.370 nan 0.000 0.529 38 G N 0.021 108.856 108.800 0.058 0.000 2.179 38 G HA2 -0.283 3.687 3.960 0.017 0.000 0.260 38 G HA3 -0.283 3.687 3.960 0.017 0.000 0.260 38 G C 0.499 175.411 174.900 0.021 0.000 0.977 38 G CA 0.550 45.666 45.100 0.026 0.000 0.641 38 G HN 0.770 nan 8.290 nan 0.000 0.533 39 T N -0.588 114.007 114.554 0.070 0.000 2.882 39 T HA 0.695 5.056 4.350 0.017 0.000 0.287 39 T C 0.442 175.136 174.700 -0.011 0.000 1.014 39 T CA -0.637 61.474 62.100 0.018 0.000 1.049 39 T CB 2.080 71.001 68.868 0.087 0.000 1.001 39 T HN 0.494 nan 8.240 nan 0.000 0.525 40 L N 2.361 123.458 121.223 -0.210 0.000 2.325 40 L HA 0.565 4.915 4.340 0.017 0.000 0.278 40 L C 0.308 176.888 176.870 -0.483 0.000 1.023 40 L CA -1.028 53.711 54.840 -0.168 0.000 0.811 40 L CB 1.126 43.131 42.059 -0.090 0.000 1.249 40 L HN 0.723 nan 8.230 nan 0.000 0.431 41 H N 0.785 119.878 119.070 0.038 0.000 2.980 41 H HA 0.482 5.047 4.556 0.015 0.000 0.367 41 H C -0.828 174.529 175.328 0.048 0.000 1.206 41 H CA -0.868 55.203 56.048 0.038 0.000 1.126 41 H CB 2.225 32.007 29.762 0.033 0.000 1.838 41 H HN 0.670 nan 8.280 nan 0.000 0.552 42 A N 2.375 125.294 122.820 0.165 0.000 2.320 42 A HA 0.545 4.875 4.320 0.017 0.000 0.287 42 A C 0.072 177.764 177.584 0.179 0.000 1.181 42 A CA -0.419 51.699 52.037 0.134 0.000 0.831 42 A CB 0.219 19.256 19.000 0.062 0.000 1.102 42 A HN 0.452 nan 8.150 nan 0.000 0.513 43 R N 2.194 122.794 120.500 0.167 0.000 2.698 43 R HA 0.553 4.903 4.340 0.017 0.000 0.275 43 R C -3.212 173.060 176.300 -0.046 0.000 1.001 43 R CA -1.968 54.187 56.100 0.090 0.000 0.896 43 R CB 2.341 32.646 30.300 0.009 0.000 1.218 43 R HN 0.550 nan 8.270 nan 0.000 0.462 44 P HA 0.197 nan 4.420 nan 0.000 0.282 44 P C -0.210 176.895 177.300 -0.325 0.000 1.249 44 P CA -0.450 62.338 63.100 -0.519 0.000 0.806 44 P CB 1.150 32.517 31.700 -0.556 0.000 0.984 45 V N 3.616 123.336 119.914 -0.322 0.000 2.555 45 V HA 0.031 4.161 4.120 0.017 0.000 0.286 45 V C 1.665 177.428 176.094 -0.551 0.000 1.044 45 V CA 0.300 62.354 62.300 -0.411 0.000 1.026 45 V CB 1.117 32.704 31.823 -0.393 0.000 0.981 45 V HN 0.534 nan 8.190 nan 0.000 0.480 46 V N 1.084 120.613 119.914 -0.641 0.000 3.556 46 V HA 0.469 4.599 4.120 0.017 0.000 0.287 46 V C 0.445 176.086 176.094 -0.754 0.000 1.422 46 V CA 0.168 62.128 62.300 -0.566 0.000 1.038 46 V CB 0.473 32.127 31.823 -0.281 0.000 0.850 46 V HN 0.665 nan 8.190 nan 0.000 0.437 47 S N 0.060 115.157 115.700 -1.006 0.000 2.541 47 S HA 0.718 5.198 4.470 0.017 0.000 0.271 47 S C -1.727 172.367 174.600 -0.844 0.000 1.133 47 S CA -0.536 57.246 58.200 -0.696 0.000 0.876 47 S CB 1.816 64.927 63.200 -0.150 0.000 1.105 47 S HN 0.472 nan 8.310 nan 0.000 0.470 48 W N 1.760 122.851 121.300 -0.349 0.000 2.839 48 W HA 0.590 5.254 4.660 0.006 0.000 0.334 48 W C -1.835 174.398 176.519 -0.476 0.000 1.064 48 W CA -0.702 56.515 57.345 -0.213 0.000 1.236 48 W CB 1.369 30.747 29.460 -0.136 0.000 1.405 48 W HN 0.509 nan 8.180 nan 0.000 0.478 49 F N 1.561 121.665 119.950 0.257 0.000 2.547 49 F HA 0.162 4.700 4.527 0.018 0.000 0.316 49 F C 0.189 176.109 175.800 0.201 0.000 1.121 49 F CA -0.794 57.316 58.000 0.185 0.000 0.911 49 F CB 1.619 40.684 39.000 0.109 0.000 1.179 49 F HN 0.055 nan 8.300 nan 0.000 0.443 50 D N 3.142 123.707 120.400 0.275 0.000 2.467 50 D HA 0.117 4.767 4.640 0.017 0.000 0.220 50 D C 0.207 176.509 176.300 0.003 0.000 1.103 50 D CA -0.111 53.949 54.000 0.100 0.000 0.886 50 D CB 1.038 41.907 40.800 0.114 0.000 1.025 50 D HN 0.499 nan 8.370 nan 0.000 0.514 51 Q N 2.299 122.038 119.800 -0.102 0.000 2.415 51 Q HA 0.214 4.565 4.340 0.017 0.000 0.206 51 Q C 1.175 177.111 176.000 -0.107 0.000 0.946 51 Q CA 0.107 55.873 55.803 -0.062 0.000 0.951 51 Q CB 0.283 29.000 28.738 -0.035 0.000 1.026 51 Q HN 0.777 nan 8.270 nan 0.000 0.510 52 G N 0.778 109.474 108.800 -0.173 0.000 2.750 52 G HA2 -0.241 3.729 3.960 0.017 0.000 0.228 52 G HA3 -0.241 3.729 3.960 0.017 0.000 0.228 52 G C -0.398 174.429 174.900 -0.122 0.000 1.367 52 G CA -0.301 44.725 45.100 -0.123 0.000 0.871 52 G HN 0.187 nan 8.290 nan 0.000 0.560 53 T N 1.831 116.344 114.554 -0.069 0.000 2.794 53 T HA 0.623 4.983 4.350 0.017 0.000 0.296 53 T C 0.738 175.420 174.700 -0.030 0.000 0.949 53 T CA 0.406 62.477 62.100 -0.048 0.000 1.101 53 T CB 0.538 69.388 68.868 -0.030 0.000 0.905 53 T HN 0.690 nan 8.240 nan 0.000 0.516 54 R N 1.482 121.971 120.500 -0.018 0.000 2.795 54 R HA 0.351 4.701 4.340 0.017 0.000 0.268 54 R C -1.444 174.867 176.300 0.018 0.000 1.041 54 R CA -1.137 54.964 56.100 0.002 0.000 0.927 54 R CB 1.122 31.427 30.300 0.008 0.000 1.235 54 R HN 0.460 nan 8.270 nan 0.000 0.463 55 D N 1.755 122.174 120.400 0.032 0.000 2.350 55 D HA 0.299 4.949 4.640 0.017 0.000 0.249 55 D C -0.381 175.969 176.300 0.084 0.000 1.119 55 D CA 0.099 54.130 54.000 0.050 0.000 0.886 55 D CB 1.494 42.324 40.800 0.050 0.000 1.195 55 D HN 0.284 nan 8.370 nan 0.000 0.437 56 V N -0.425 119.561 119.914 0.121 0.000 2.925 56 V HA 0.701 4.831 4.120 0.017 0.000 0.311 56 V C -0.165 176.115 176.094 0.310 0.000 1.104 56 V CA -1.071 61.350 62.300 0.201 0.000 0.954 56 V CB 1.732 33.694 31.823 0.233 0.000 1.022 56 V HN 0.498 nan 8.190 nan 0.000 0.427 57 I N 0.593 121.338 120.570 0.290 0.000 2.910 57 I HA 1.050 5.230 4.170 0.017 0.000 0.310 57 I C 0.293 176.457 176.117 0.079 0.000 1.043 57 I CA -0.801 60.644 61.300 0.241 0.000 1.053 57 I CB 2.208 40.268 38.000 0.099 0.000 1.242 57 I HN 0.900 nan 8.210 nan 0.000 0.452 58 G N 3.353 111.923 108.800 -0.384 0.000 2.448 58 G HA2 0.699 4.669 3.960 0.017 0.000 0.324 58 G HA3 0.699 4.669 3.960 0.017 0.000 0.324 58 G C -1.230 173.338 174.900 -0.553 0.000 1.203 58 G CA -0.821 43.664 45.100 -1.024 0.000 0.954 58 G HN 0.584 nan 8.290 nan 0.000 0.480 59 L N 1.464 122.409 121.223 -0.463 0.000 2.343 59 L HA 0.508 4.859 4.340 0.017 0.000 0.278 59 L C 0.245 176.969 176.870 -0.243 0.000 0.996 59 L CA -0.812 53.875 54.840 -0.255 0.000 0.831 59 L CB 2.125 44.099 42.059 -0.142 0.000 1.232 59 L HN 0.496 nan 8.230 nan 0.000 0.413 60 R N 4.082 124.469 120.500 -0.189 0.000 2.221 60 R HA 0.543 4.893 4.340 0.017 0.000 0.327 60 R C -0.610 175.640 176.300 -0.083 0.000 1.033 60 R CA -0.540 55.480 56.100 -0.134 0.000 0.887 60 R CB 0.731 30.968 30.300 -0.106 0.000 1.057 60 R HN 0.445 nan 8.270 nan 0.000 0.455 61 I N 3.030 123.560 120.570 -0.067 0.000 2.566 61 I HA 0.302 4.482 4.170 0.017 0.000 0.303 61 I C 0.646 176.742 176.117 -0.035 0.000 0.983 61 I CA -1.050 60.222 61.300 -0.045 0.000 1.235 61 I CB 1.205 39.181 38.000 -0.041 0.000 1.386 61 I HN 0.744 nan 8.210 nan 0.000 0.494 62 A N 3.142 125.945 122.820 -0.027 0.000 2.566 62 A HA 0.426 4.756 4.320 0.017 0.000 0.245 62 A C 1.146 178.714 177.584 -0.026 0.000 1.056 62 A CA 0.889 52.912 52.037 -0.023 0.000 0.757 62 A CB -0.515 18.475 19.000 -0.018 0.000 0.979 62 A HN 1.389 nan 8.150 nan 0.000 0.508 63 G N 0.828 109.613 108.800 -0.024 0.000 2.316 63 G HA2 0.240 4.210 3.960 0.017 0.000 0.203 63 G HA3 0.240 4.210 3.960 0.017 0.000 0.203 63 G C 1.471 176.357 174.900 -0.023 0.000 0.999 63 G CA 0.858 45.942 45.100 -0.026 0.000 0.649 63 G HN 2.697 nan 8.290 nan 0.000 0.489 64 G N -0.423 108.364 108.800 -0.022 0.000 2.259 64 G HA2 0.287 4.257 3.960 0.017 0.000 0.217 64 G HA3 0.287 4.257 3.960 0.017 0.000 0.217 64 G C 0.927 175.819 174.900 -0.014 0.000 1.001 64 G CA 1.140 46.231 45.100 -0.015 0.000 0.627 64 G HN 2.236 nan 8.290 nan 0.000 0.501 65 A N 0.417 123.225 122.820 -0.020 0.000 2.462 65 A HA 0.654 4.984 4.320 0.017 0.000 0.243 65 A C 0.216 177.777 177.584 -0.039 0.000 1.076 65 A CA 0.517 52.544 52.037 -0.016 0.000 0.773 65 A CB 0.126 19.115 19.000 -0.018 0.000 1.010 65 A HN 0.870 nan 8.150 nan 0.000 0.493 66 I N 2.641 123.191 120.570 -0.034 0.000 2.439 66 I HA 0.314 4.494 4.170 0.017 0.000 0.285 66 I C -0.554 175.487 176.117 -0.127 0.000 1.021 66 I CA -0.651 60.572 61.300 -0.129 0.000 1.091 66 I CB 1.782 39.711 38.000 -0.119 0.000 1.242 66 I HN 0.411 nan 8.210 nan 0.000 0.439 67 V N 7.018 126.814 119.914 -0.196 0.000 2.435 67 V HA 0.458 4.588 4.120 0.017 0.000 0.290 67 V C -1.446 174.528 176.094 -0.199 0.000 1.030 67 V CA -0.281 61.961 62.300 -0.096 0.000 0.881 67 V CB 1.395 33.191 31.823 -0.045 0.000 0.983 67 V HN 0.665 nan 8.190 nan 0.000 0.445 68 W N 5.274 126.582 121.300 0.014 0.000 2.429 68 W HA 0.811 5.481 4.660 0.016 0.000 0.314 68 W C 0.079 176.600 176.519 0.004 0.000 1.062 68 W CA -0.072 57.284 57.345 0.019 0.000 1.211 68 W CB 1.901 31.380 29.460 0.031 0.000 1.305 68 W HN 0.850 nan 8.180 nan 0.000 0.476 69 A N 1.341 124.284 122.820 0.204 0.000 2.594 69 A HA 0.755 5.086 4.320 0.017 0.000 0.291 69 A C -0.164 177.510 177.584 0.150 0.000 1.105 69 A CA -0.863 51.240 52.037 0.110 0.000 0.694 69 A CB 0.616 19.593 19.000 -0.037 0.000 1.291 69 A HN 0.487 nan 8.150 nan 0.000 0.410 70 T N 0.181 114.828 114.554 0.154 0.000 2.926 70 T HA 0.352 4.713 4.350 0.017 0.000 0.307 70 T C -1.393 173.391 174.700 0.140 0.000 1.059 70 T CA -0.509 61.675 62.100 0.140 0.000 1.122 70 T CB 0.563 69.507 68.868 0.125 0.000 0.972 70 T HN 0.426 nan 8.240 nan 0.000 0.545 71 P HA -0.140 nan 4.420 nan 0.000 0.221 71 P C 0.984 178.333 177.300 0.082 0.000 1.145 71 P CA 1.192 64.345 63.100 0.088 0.000 0.795 71 P CB 0.078 31.819 31.700 0.068 0.000 0.775 72 D N -1.712 118.733 120.400 0.074 0.000 2.333 72 D HA -0.127 4.523 4.640 0.017 0.000 0.208 72 D C 0.557 176.877 176.300 0.032 0.000 0.984 72 D CA -0.138 53.883 54.000 0.035 0.000 0.873 72 D CB -1.315 39.486 40.800 0.002 0.000 0.935 72 D HN 0.219 nan 8.370 nan 0.000 0.521 73 H N 1.492 120.577 119.070 0.026 0.000 3.070 73 H HA 0.095 4.660 4.556 0.016 0.000 0.313 73 H C -0.079 175.282 175.328 0.054 0.000 0.997 73 H CA 0.385 56.456 56.048 0.039 0.000 1.438 73 H CB 0.539 30.347 29.762 0.077 0.000 1.455 73 H HN -0.146 nan 8.280 nan 0.000 0.575 74 K N 4.154 124.497 120.400 -0.096 0.000 2.276 74 K HA 0.279 4.609 4.320 0.017 0.000 0.283 74 K C -0.859 175.994 176.600 0.422 0.000 1.044 74 K CA -0.547 55.794 56.287 0.091 0.000 0.944 74 K CB 1.394 33.767 32.500 -0.213 0.000 1.012 74 K HN 0.243 nan 8.250 nan 0.000 0.472 75 V N 3.811 124.000 119.914 0.458 0.000 2.628 75 V HA 0.239 4.369 4.120 0.017 0.000 0.306 75 V C -0.604 175.715 176.094 0.375 0.000 1.045 75 V CA -1.118 61.443 62.300 0.434 0.000 0.905 75 V CB 1.692 33.659 31.823 0.239 0.000 0.997 75 V HN 0.550 nan 8.190 nan 0.000 0.436 76 L N 5.008 126.306 121.223 0.125 0.000 2.313 76 L HA 0.630 4.980 4.340 0.017 0.000 0.282 76 L C 0.482 177.271 176.870 -0.135 0.000 1.092 76 L CA 0.921 55.525 54.840 -0.394 0.000 0.831 76 L CB 0.966 42.628 42.059 -0.662 0.000 1.159 76 L HN 1.011 nan 8.230 nan 0.000 0.442 77 T N 0.105 114.589 114.554 -0.117 0.000 2.883 77 T HA 0.382 4.742 4.350 0.017 0.000 0.284 77 T C 0.828 175.481 174.700 -0.077 0.000 1.041 77 T CA -0.045 62.041 62.100 -0.023 0.000 1.007 77 T CB 0.924 69.785 68.868 -0.012 0.000 1.220 77 T HN 0.690 nan 8.240 nan 0.000 0.552 78 E N -0.232 119.774 120.200 -0.323 0.000 2.209 78 E HA -0.182 4.178 4.350 0.017 0.000 0.196 78 E C 0.223 176.489 176.600 -0.556 0.000 0.993 78 E CA 1.288 57.238 56.400 -0.751 0.000 0.819 78 E CB -0.548 28.482 29.700 -1.116 0.000 0.745 78 E HN 0.706 nan 8.360 nan 0.000 0.477 79 Y N 0.948 121.175 120.300 -0.123 0.000 2.658 79 Y HA 0.417 4.978 4.550 0.017 0.000 0.276 79 Y C 1.146 177.003 175.900 -0.071 0.000 1.167 79 Y CA -0.094 57.955 58.100 -0.086 0.000 1.230 79 Y CB 0.643 39.068 38.460 -0.058 0.000 1.144 79 Y HN 0.251 nan 8.280 nan 0.000 0.529 80 G N -0.657 108.124 108.800 -0.032 0.000 2.587 80 G HA2 -0.251 3.719 3.960 0.017 0.000 0.212 80 G HA3 -0.251 3.719 3.960 0.017 0.000 0.212 80 G C -0.770 174.045 174.900 -0.142 0.000 1.327 80 G CA -1.054 43.966 45.100 -0.134 0.000 0.898 80 G HN 0.244 nan 8.290 nan 0.000 0.551 81 W N 1.150 122.497 121.300 0.078 0.000 2.253 81 W HA 0.648 5.317 4.660 0.015 0.000 0.322 81 W C 1.183 177.728 176.519 0.044 0.000 1.342 81 W CA -0.149 57.231 57.345 0.058 0.000 1.218 81 W CB 0.577 30.052 29.460 0.026 0.000 1.205 81 W HN 0.530 nan 8.180 nan 0.000 0.551 82 R N 2.243 122.923 120.500 0.300 0.000 2.651 82 R HA 0.598 4.948 4.340 0.017 0.000 0.278 82 R C -0.656 175.742 176.300 0.164 0.000 1.010 82 R CA -1.231 54.979 56.100 0.182 0.000 0.896 82 R CB 1.694 32.080 30.300 0.144 0.000 1.211 82 R HN 0.537 nan 8.270 nan 0.000 0.456 83 A N 1.383 124.265 122.820 0.104 0.000 2.477 83 A HA 0.396 4.726 4.320 0.017 0.000 0.246 83 A C 1.306 178.950 177.584 0.100 0.000 1.078 83 A CA 0.468 52.556 52.037 0.085 0.000 0.770 83 A CB 0.493 19.520 19.000 0.045 0.000 1.011 83 A HN 0.955 nan 8.150 nan 0.000 0.494 84 A N 2.790 125.683 122.820 0.121 0.000 1.948 84 A HA -0.021 4.309 4.320 0.017 0.000 0.220 84 A C 2.175 179.801 177.584 0.069 0.000 1.177 84 A CA 2.316 54.415 52.037 0.103 0.000 0.636 84 A CB -1.110 17.961 19.000 0.118 0.000 0.815 84 A HN 1.473 nan 8.150 nan 0.000 0.449 85 G N -1.005 107.835 108.800 0.066 0.000 2.509 85 G HA2 -0.098 3.872 3.960 0.017 0.000 0.218 85 G HA3 -0.098 3.872 3.960 0.017 0.000 0.218 85 G C 1.236 176.161 174.900 0.041 0.000 1.124 85 G CA 0.818 45.948 45.100 0.050 0.000 0.776 85 G HN 0.510 nan 8.290 nan 0.000 0.547 86 E N -0.108 120.120 120.200 0.046 0.000 2.385 86 E HA 0.138 4.499 4.350 0.017 0.000 0.194 86 E C 1.056 177.682 176.600 0.043 0.000 1.013 86 E CA -0.147 56.277 56.400 0.041 0.000 0.866 86 E CB 0.156 29.884 29.700 0.046 0.000 0.832 86 E HN 0.377 nan 8.360 nan 0.000 0.500 87 L N 1.830 123.080 121.223 0.046 0.000 2.417 87 L HA 0.179 4.530 4.340 0.017 0.000 0.268 87 L C 0.726 177.611 176.870 0.024 0.000 1.158 87 L CA 0.035 54.899 54.840 0.041 0.000 0.819 87 L CB 0.401 42.484 42.059 0.041 0.000 1.112 87 L HN -0.212 nan 8.230 nan 0.000 0.458 88 R N 1.225 121.738 120.500 0.023 0.000 2.836 88 R HA 0.323 4.673 4.340 0.017 0.000 0.269 88 R C -0.866 175.438 176.300 0.006 0.000 1.010 88 R CA -1.194 54.913 56.100 0.012 0.000 0.930 88 R CB 1.546 31.856 30.300 0.016 0.000 1.218 88 R HN 0.453 nan 8.270 nan 0.000 0.473 89 K N 0.338 120.737 120.400 -0.001 0.000 2.524 89 K HA 0.024 4.354 4.320 0.017 0.000 0.279 89 K C 0.710 177.311 176.600 0.002 0.000 0.993 89 K CA 1.768 58.052 56.287 -0.005 0.000 1.030 89 K CB 0.018 32.514 32.500 -0.007 0.000 0.891 89 K HN 0.752 nan 8.250 nan 0.000 0.488 90 G N 3.163 111.963 108.800 -0.000 0.000 2.279 90 G HA2 -0.205 3.765 3.960 0.017 0.000 0.223 90 G HA3 -0.205 3.765 3.960 0.017 0.000 0.223 90 G C -0.336 174.568 174.900 0.007 0.000 1.015 90 G CA 0.103 45.205 45.100 0.004 0.000 0.621 90 G HN 0.722 nan 8.290 nan 0.000 0.506 91 D N 1.079 121.488 120.400 0.014 0.000 2.382 91 D HA 0.462 5.112 4.640 0.017 0.000 0.240 91 D C 0.850 177.147 176.300 -0.006 0.000 1.146 91 D CA 0.230 54.241 54.000 0.018 0.000 0.897 91 D CB 0.562 41.386 40.800 0.040 0.000 1.197 91 D HN 0.372 nan 8.370 nan 0.000 0.432 92 R N 0.545 121.020 120.500 -0.042 0.000 2.338 92 R HA 0.447 4.797 4.340 0.017 0.000 0.317 92 R C -0.416 175.898 176.300 0.024 0.000 0.968 92 R CA -0.846 55.241 56.100 -0.022 0.000 0.849 92 R CB 1.514 31.770 30.300 -0.074 0.000 1.128 92 R HN 0.263 nan 8.270 nan 0.000 0.448 93 V N -0.123 119.836 119.914 0.076 0.000 2.769 93 V HA 0.789 4.919 4.120 0.017 0.000 0.312 93 V C 0.227 176.379 176.094 0.095 0.000 1.058 93 V CA -1.209 61.141 62.300 0.084 0.000 0.952 93 V CB 1.709 33.554 31.823 0.037 0.000 1.019 93 V HN 0.833 nan 8.190 nan 0.000 0.445 94 A N 3.113 125.938 122.820 0.007 0.000 2.440 94 A HA 0.713 5.043 4.320 0.017 0.000 0.251 94 A C 0.117 177.579 177.584 -0.203 0.000 1.089 94 A CA 0.322 52.177 52.037 -0.303 0.000 0.779 94 A CB 0.245 19.062 19.000 -0.303 0.000 1.022 94 A HN 2.269 nan 8.150 nan 0.000 0.492 95 V N 0.375 120.134 119.914 -0.260 0.000 3.159 95 V HA 0.778 4.908 4.120 0.017 0.000 0.308 95 V C -0.313 175.691 176.094 -0.151 0.000 1.190 95 V CA -1.207 61.005 62.300 -0.147 0.000 1.037 95 V CB 1.764 33.524 31.823 -0.106 0.000 1.060 95 V HN 1.034 nan 8.190 nan 0.000 0.437 96 R N 1.344 121.787 120.500 -0.096 0.000 2.229 96 R HA 0.404 4.754 4.340 0.017 0.000 0.332 96 R C -0.590 175.652 176.300 -0.096 0.000 0.989 96 R CA -0.322 55.726 56.100 -0.086 0.000 0.842 96 R CB 0.888 31.162 30.300 -0.044 0.000 1.119 96 R HN 1.007 nan 8.270 nan 0.000 0.456 97 D N 3.293 123.635 120.400 -0.098 0.000 2.401 97 D HA -0.029 4.622 4.640 0.017 0.000 0.254 97 D C 1.103 177.340 176.300 -0.106 0.000 1.192 97 D CA -0.055 53.889 54.000 -0.092 0.000 0.885 97 D CB 1.309 42.062 40.800 -0.079 0.000 1.147 97 D HN 0.351 nan 8.370 nan 0.000 0.478 98 V N 3.797 123.639 119.914 -0.121 0.000 2.568 98 V HA -0.209 3.921 4.120 0.017 0.000 0.253 98 V C 1.892 177.901 176.094 -0.141 0.000 1.072 98 V CA 1.767 63.967 62.300 -0.167 0.000 1.084 98 V CB -0.622 31.104 31.823 -0.162 0.000 0.676 98 V HN 0.644 nan 8.190 nan 0.000 0.469 99 E N 0.367 120.510 120.200 -0.095 0.000 2.057 99 E HA -0.102 4.258 4.350 0.017 0.000 0.190 99 E C 2.381 178.947 176.600 -0.057 0.000 0.969 99 E CA 1.489 57.846 56.400 -0.071 0.000 0.812 99 E CB -0.294 29.373 29.700 -0.054 0.000 0.777 99 E HN 0.755 nan 8.360 nan 0.000 0.455 100 T N -2.416 112.105 114.554 -0.054 0.000 2.978 100 T HA 0.138 4.498 4.350 0.017 0.000 0.262 100 T C 1.705 176.379 174.700 -0.043 0.000 1.063 100 T CA 0.810 62.883 62.100 -0.044 0.000 1.140 100 T CB 0.248 69.091 68.868 -0.043 0.000 0.886 100 T HN 0.334 nan 8.240 nan 0.000 0.470 101 G N 1.214 109.982 108.800 -0.054 0.000 2.159 101 G HA2 -0.214 3.756 3.960 0.017 0.000 0.256 101 G HA3 -0.214 3.756 3.960 0.017 0.000 0.256 101 G C -0.129 174.739 174.900 -0.052 0.000 0.977 101 G CA 0.295 45.371 45.100 -0.041 0.000 0.652 101 G HN 0.682 nan 8.290 nan 0.000 0.531 405 R N 2.494 122.789 120.500 -0.342 0.000 2.844 405 R HA 0.711 5.061 4.340 0.017 0.000 0.264 405 R C -1.870 174.077 176.300 -0.588 0.000 1.077 405 R CA -0.848 55.046 56.100 -0.342 0.000 0.953 405 R CB 1.485 31.703 30.300 -0.136 0.000 1.272 405 R HN 0.351 nan 8.270 nan 0.000 0.447 406 Y N -0.362 119.897 120.300 -0.069 0.000 2.429 406 Y HA 0.570 5.131 4.550 0.018 0.000 0.342 406 Y C -0.399 175.461 175.900 -0.067 0.000 1.004 406 Y CA -0.566 57.486 58.100 -0.080 0.000 1.075 406 Y CB 2.961 41.359 38.460 -0.104 0.000 1.214 406 Y HN 0.532 nan 8.280 nan 0.000 0.455 407 S N 1.333 117.074 115.700 0.068 0.000 2.526 407 S HA 0.559 5.039 4.470 0.017 0.000 0.293 407 S C -0.908 173.705 174.600 0.021 0.000 1.092 407 S CA -0.810 57.404 58.200 0.023 0.000 0.980 407 S CB 1.649 64.841 63.200 -0.013 0.000 1.048 407 S HN 0.343 nan 8.310 nan 0.000 0.483 408 V N 3.429 123.347 119.914 0.006 0.000 2.686 408 V HA 0.247 4.377 4.120 0.017 0.000 0.295 408 V C 0.138 176.226 176.094 -0.010 0.000 1.055 408 V CA -0.241 62.058 62.300 -0.002 0.000 1.050 408 V CB 0.590 32.410 31.823 -0.006 0.000 0.984 408 V HN 0.730 nan 8.190 nan 0.000 0.482 409 I N 6.102 126.665 120.570 -0.011 0.000 2.379 409 I HA 0.222 4.402 4.170 0.017 0.000 0.290 409 I C 1.286 177.389 176.117 -0.024 0.000 1.063 409 I CA -0.358 60.928 61.300 -0.022 0.000 1.351 409 I CB 0.750 38.738 38.000 -0.020 0.000 1.410 409 I HN 0.618 nan 8.210 nan 0.000 0.505 410 R N 4.087 124.568 120.500 -0.031 0.000 2.153 410 R HA 0.155 4.505 4.340 0.017 0.000 0.218 410 R C 0.347 176.629 176.300 -0.030 0.000 1.072 410 R CA 0.609 56.693 56.100 -0.026 0.000 0.990 410 R CB -0.138 30.147 30.300 -0.026 0.000 0.889 410 R HN 0.655 nan 8.270 nan 0.000 0.452 411 E N -0.520 119.653 120.200 -0.046 0.000 2.380 411 E HA 0.209 4.569 4.350 0.017 0.000 0.281 411 E C -1.671 174.882 176.600 -0.078 0.000 0.999 411 E CA -0.365 56.006 56.400 -0.050 0.000 0.800 411 E CB 2.200 31.872 29.700 -0.045 0.000 1.228 411 E HN -0.237 nan 8.360 nan 0.000 0.436 412 V N 4.308 124.184 119.914 -0.063 0.000 2.370 412 V HA 0.345 4.475 4.120 0.017 0.000 0.283 412 V C -0.099 175.949 176.094 -0.077 0.000 1.023 412 V CA -0.781 61.471 62.300 -0.079 0.000 0.857 412 V CB 1.133 32.933 31.823 -0.038 0.000 0.985 412 V HN 0.538 nan 8.190 nan 0.000 0.443 413 L N 6.516 127.650 121.223 -0.147 0.000 2.357 413 L HA 0.518 4.868 4.340 0.017 0.000 0.273 413 L C -2.119 174.778 176.870 0.046 0.000 1.080 413 L CA -1.785 53.008 54.840 -0.078 0.000 0.803 413 L CB 1.166 43.072 42.059 -0.255 0.000 1.174 413 L HN 0.404 nan 8.230 nan 0.000 0.443 414 P HA 0.008 nan 4.420 nan 0.000 0.268 414 P C 0.010 177.447 177.300 0.229 0.000 1.208 414 P CA -0.058 63.131 63.100 0.147 0.000 0.777 414 P CB 0.407 32.181 31.700 0.124 0.000 0.875 415 T N 2.306 116.957 114.554 0.162 0.000 2.926 415 T HA 0.331 4.691 4.350 0.017 0.000 0.307 415 T C 0.057 174.834 174.700 0.128 0.000 1.059 415 T CA -0.152 62.046 62.100 0.164 0.000 1.122 415 T CB -0.116 68.814 68.868 0.104 0.000 0.972 415 T HN 0.563 nan 8.240 nan 0.000 0.545 416 R N 2.453 123.014 120.500 0.102 0.000 2.734 416 R HA 0.559 4.910 4.340 0.017 0.000 0.271 416 R C -1.209 175.088 176.300 -0.006 0.000 1.021 416 R CA -1.311 54.798 56.100 0.015 0.000 0.893 416 R CB 0.930 31.187 30.300 -0.072 0.000 1.244 416 R HN 0.353 nan 8.270 nan 0.000 0.464 417 R N 0.453 120.935 120.500 -0.030 0.000 2.410 417 R HA 0.732 5.082 4.340 0.017 0.000 0.288 417 R C -0.626 175.640 176.300 -0.057 0.000 1.051 417 R CA -0.239 55.845 56.100 -0.027 0.000 1.021 417 R CB 1.446 31.733 30.300 -0.022 0.000 1.032 417 R HN 0.814 nan 8.270 nan 0.000 0.481 418 A N 2.479 125.275 122.820 -0.040 0.000 2.608 418 A HA 0.454 4.784 4.320 0.017 0.000 0.292 418 A C -0.861 176.709 177.584 -0.023 0.000 1.066 418 A CA -0.912 51.097 52.037 -0.047 0.000 0.676 418 A CB 1.295 20.247 19.000 -0.081 0.000 1.277 418 A HN 0.463 nan 8.150 nan 0.000 0.413 419 R N 1.199 121.696 120.500 -0.004 0.000 2.537 419 R HA 0.433 4.783 4.340 0.017 0.000 0.280 419 R C 0.157 176.418 176.300 -0.064 0.000 1.058 419 R CA 0.675 56.749 56.100 -0.043 0.000 1.057 419 R CB 0.355 30.697 30.300 0.071 0.000 0.973 419 R HN 0.946 nan 8.270 nan 0.000 0.438 420 T N -0.273 114.111 114.554 -0.283 0.000 2.908 420 T HA 0.713 5.073 4.350 0.017 0.000 0.290 420 T C -0.752 173.636 174.700 -0.519 0.000 1.034 420 T CA -0.697 61.294 62.100 -0.181 0.000 1.010 420 T CB 1.327 70.175 68.868 -0.033 0.000 1.068 420 T HN 0.428 nan 8.240 nan 0.000 0.481 421 Y N -0.825 119.542 120.300 0.113 0.000 2.638 421 Y HA 0.744 5.304 4.550 0.018 0.000 0.339 421 Y C -0.410 175.589 175.900 0.166 0.000 1.084 421 Y CA -1.132 57.057 58.100 0.148 0.000 1.068 421 Y CB 2.168 40.712 38.460 0.140 0.000 1.294 421 Y HN 0.689 nan 8.280 nan 0.000 0.480 422 D N 0.934 121.562 120.400 0.380 0.000 2.756 422 D HA 0.611 5.261 4.640 0.017 0.000 0.226 422 D C -1.529 174.974 176.300 0.339 0.000 1.186 422 D CA -0.347 53.834 54.000 0.301 0.000 0.845 422 D CB 2.666 43.566 40.800 0.167 0.000 1.610 422 D HN 0.421 nan 8.370 nan 0.000 0.465 423 L N 1.412 122.755 121.223 0.200 0.000 2.408 423 L HA 0.385 4.736 4.340 0.017 0.000 0.268 423 L C -0.264 176.603 176.870 -0.004 0.000 0.986 423 L CA -0.865 54.007 54.840 0.053 0.000 0.820 423 L CB 2.432 44.475 42.059 -0.027 0.000 1.303 423 L HN 0.103 nan 8.230 nan 0.000 0.411 424 E N 2.407 122.544 120.200 -0.105 0.000 2.156 424 E HA 0.406 4.766 4.350 0.017 0.000 0.279 424 E C -1.029 175.409 176.600 -0.271 0.000 0.965 424 E CA -0.466 55.857 56.400 -0.129 0.000 0.789 424 E CB 2.568 32.242 29.700 -0.042 0.000 1.098 424 E HN 0.167 nan 8.360 nan 0.000 0.397 425 V N 3.041 122.792 119.914 -0.272 0.000 2.398 425 V HA 0.125 4.255 4.120 0.017 0.000 0.286 425 V C 0.578 176.461 176.094 -0.352 0.000 1.026 425 V CA -0.842 61.295 62.300 -0.271 0.000 0.868 425 V CB 1.421 33.139 31.823 -0.175 0.000 0.982 425 V HN 0.611 nan 8.190 nan 0.000 0.443 426 E N 4.280 124.313 120.200 -0.279 0.000 2.558 426 E HA -0.065 4.295 4.350 0.017 0.000 0.255 426 E C 1.044 177.511 176.600 -0.221 0.000 0.968 426 E CA 1.128 57.381 56.400 -0.245 0.000 0.939 426 E CB 0.275 29.876 29.700 -0.165 0.000 0.921 426 E HN 0.881 nan 8.360 nan 0.000 0.477 427 E N 2.097 122.161 120.200 -0.226 0.000 4.609 427 E HA -0.341 4.020 4.350 0.017 0.000 0.178 427 E C 0.877 177.436 176.600 -0.069 0.000 1.274 427 E CA 1.995 58.327 56.400 -0.114 0.000 2.344 427 E CB -1.323 28.336 29.700 -0.068 0.000 1.833 427 E HN 0.720 nan 8.360 nan 0.000 0.404 428 L N 0.248 121.414 121.223 -0.095 0.000 2.341 428 L HA 0.045 4.395 4.340 0.017 0.000 0.214 428 L C 0.911 177.808 176.870 0.044 0.000 1.115 428 L CA 1.021 55.862 54.840 0.002 0.000 0.820 428 L CB -0.297 41.775 42.059 0.020 0.000 0.944 428 L HN 0.361 nan 8.230 nan 0.000 0.452 429 H N 0.572 119.590 119.070 -0.086 0.000 2.861 429 H HA -0.149 4.419 4.556 0.020 0.000 0.289 429 H C 0.408 175.596 175.328 -0.233 0.000 1.176 429 H CA 1.088 57.025 56.048 -0.185 0.000 1.146 429 H CB -1.792 27.826 29.762 -0.240 0.000 1.330 429 H HN 0.527 nan 8.280 nan 0.000 0.379 430 T N -1.877 112.669 114.554 -0.013 0.000 2.883 430 T HA 0.759 5.119 4.350 0.017 0.000 0.296 430 T C -0.015 174.733 174.700 0.079 0.000 1.117 430 T CA -0.544 61.601 62.100 0.076 0.000 1.006 430 T CB 3.351 72.368 68.868 0.250 0.000 1.191 430 T HN 0.401 nan 8.240 nan 0.000 0.508 431 L N -0.874 120.427 121.223 0.131 0.000 2.653 431 L HA 0.842 5.192 4.340 0.017 0.000 0.257 431 L C -1.913 175.036 176.870 0.131 0.000 0.969 431 L CA -1.261 53.645 54.840 0.109 0.000 0.869 431 L CB 1.683 43.788 42.059 0.077 0.000 1.439 431 L HN 0.568 nan 8.230 nan 0.000 0.414 432 V N 2.500 122.485 119.914 0.118 0.000 2.406 432 V HA 0.804 4.934 4.120 0.017 0.000 0.272 432 V C 0.499 176.661 176.094 0.113 0.000 1.043 432 V CA 0.394 62.760 62.300 0.110 0.000 0.915 432 V CB 0.932 32.820 31.823 0.109 0.000 0.988 432 V HN 0.913 nan 8.190 nan 0.000 0.466 433 A N 4.019 126.895 122.820 0.094 0.000 2.335 433 A HA 0.732 5.062 4.320 0.017 0.000 0.304 433 A C 0.403 178.025 177.584 0.063 0.000 1.118 433 A CA -0.392 51.696 52.037 0.085 0.000 0.757 433 A CB 0.776 19.817 19.000 0.069 0.000 1.188 433 A HN 0.804 nan 8.150 nan 0.000 0.460 434 E N 1.192 121.431 120.200 0.066 0.000 2.586 434 E HA -0.274 4.087 4.350 0.017 0.000 0.259 434 E C 1.083 177.691 176.600 0.014 0.000 1.107 434 E CA 1.922 58.346 56.400 0.040 0.000 0.754 434 E CB -1.633 28.086 29.700 0.032 0.000 1.335 434 E HN 2.306 nan 8.360 nan 0.000 0.411 435 G N -1.844 106.966 108.800 0.018 0.000 2.205 435 G HA2 -0.377 3.593 3.960 0.017 0.000 0.261 435 G HA3 -0.377 3.593 3.960 0.017 0.000 0.261 435 G C 0.418 175.312 174.900 -0.009 0.000 0.980 435 G CA 0.346 45.439 45.100 -0.011 0.000 0.632 435 G HN 0.370 nan 8.290 nan 0.000 0.533 436 V N 1.301 121.222 119.914 0.012 0.000 2.481 436 V HA 0.548 4.678 4.120 0.017 0.000 0.286 436 V C 0.951 177.077 176.094 0.053 0.000 1.042 436 V CA -0.772 61.538 62.300 0.016 0.000 0.928 436 V CB 1.912 33.749 31.823 0.024 0.000 0.986 436 V HN 0.232 nan 8.190 nan 0.000 0.462 437 V N 6.212 126.152 119.914 0.043 0.000 2.415 437 V HA 0.263 4.393 4.120 0.017 0.000 0.267 437 V C 0.221 176.445 176.094 0.216 0.000 1.042 437 V CA 0.089 62.447 62.300 0.097 0.000 1.000 437 V CB 0.895 32.731 31.823 0.022 0.000 1.015 437 V HN 0.744 nan 8.190 nan 0.000 0.478 438 V N 2.474 122.566 119.914 0.297 0.000 3.019 438 V HA 0.608 4.738 4.120 0.017 0.000 0.317 438 V C 0.274 176.679 176.094 0.519 0.000 1.094 438 V CA -0.897 61.675 62.300 0.453 0.000 1.000 438 V CB 1.788 33.817 31.823 0.344 0.000 1.060 438 V HN 0.792 nan 8.190 nan 0.000 0.443 439 H N 0.000 119.284 119.070 0.357 0.000 2.539 439 H HA 0.000 4.567 4.556 0.019 0.000 0.296 439 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 439 H CB 0.000 29.452 29.762 -0.516 0.000 1.292 439 H HN 0.000 nan 8.280 nan 0.000 0.496