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 3f56_1_D DATA FIRST_RESID 53 DATA SEQUENCE QIELRTYVFL DSLQPQLAAY XGTVSRGFLP IPGDSCLWXE VSPGXAVHRV DATA SEQUENCE TDIALKASNV RLGQXIVERA FGSLALYHKD QSTVLHSGDV VLDAIGSEVR DATA SEQUENCE KRTKPSTSWT EVICAITPDH AVLINRQNRS GSXIQSGXSX FILETEPAGY DATA SEQUENCE VLKAANEAEK SANITIIDVK AVGAFGRLTL AGKEGDVEEA AAAAIRAIDQ DATA SEQUENCE ISNY 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 53 Q HA 0.000 nan 4.340 nan 0.000 0.214 53 Q C 0.000 176.011 176.000 0.019 0.000 1.003 53 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 53 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 54 I N 3.069 123.649 120.570 0.017 0.000 2.581 54 I HA 0.260 4.430 4.170 0.000 0.000 0.285 54 I C 0.052 176.181 176.117 0.020 0.000 1.129 54 I CA 0.334 61.645 61.300 0.019 0.000 1.397 54 I CB 0.844 38.852 38.000 0.014 0.000 1.399 54 I HN 0.435 nan 8.210 nan 0.000 0.537 55 E N 5.250 125.467 120.200 0.027 0.000 2.244 55 E HA 0.424 4.774 4.350 0.000 0.000 0.266 55 E C -1.056 175.563 176.600 0.031 0.000 0.914 55 E CA -1.158 55.259 56.400 0.028 0.000 0.794 55 E CB 2.836 32.554 29.700 0.031 0.000 1.210 55 E HN 0.308 nan 8.360 nan 0.000 0.414 56 L N 2.621 123.865 121.223 0.034 0.000 2.313 56 L HA 0.224 4.565 4.340 0.000 0.000 0.282 56 L C 1.004 177.900 176.870 0.044 0.000 1.092 56 L CA 0.565 55.431 54.840 0.045 0.000 0.831 56 L CB 0.510 42.605 42.059 0.060 0.000 1.159 56 L HN 0.554 nan 8.230 nan 0.000 0.442 57 R N 2.269 122.783 120.500 0.023 0.000 2.103 57 R HA 0.240 4.580 4.340 0.000 0.000 0.212 57 R C -0.325 175.996 176.300 0.034 0.000 1.107 57 R CA 0.654 56.749 56.100 -0.009 0.000 1.025 57 R CB 0.433 30.659 30.300 -0.122 0.000 0.929 57 R HN 0.697 nan 8.270 nan 0.000 0.456 58 T N -0.367 114.198 114.554 0.019 0.000 2.912 58 T HA 0.344 4.694 4.350 0.000 0.000 0.299 58 T C -2.022 172.745 174.700 0.111 0.000 1.052 58 T CA -0.413 61.688 62.100 0.003 0.000 0.996 58 T CB 1.908 70.644 68.868 -0.220 0.000 1.070 58 T HN 0.180 nan 8.240 nan 0.000 0.465 59 Y N 1.998 122.312 120.300 0.025 0.000 2.332 59 Y HA 0.596 5.147 4.550 0.000 0.000 0.325 59 Y C -1.712 174.257 175.900 0.115 0.000 1.054 59 Y CA -0.718 57.428 58.100 0.078 0.000 1.119 59 Y CB 1.166 39.682 38.460 0.093 0.000 1.168 59 Y HN 0.451 nan 8.280 nan 0.000 0.439 60 V N 7.842 127.702 119.914 -0.089 0.000 2.462 60 V HA 0.286 4.407 4.120 0.000 0.000 0.288 60 V C -1.085 174.997 176.094 -0.021 0.000 1.020 60 V CA -0.756 61.561 62.300 0.028 0.000 0.857 60 V CB 1.207 33.017 31.823 -0.022 0.000 1.013 60 V HN 0.648 nan 8.190 nan 0.000 0.431 61 F N 6.317 126.217 119.950 -0.084 0.000 2.415 61 F HA 0.716 5.244 4.527 0.000 0.000 0.348 61 F C -0.541 175.272 175.800 0.021 0.000 1.119 61 F CA -0.871 57.096 58.000 -0.056 0.000 1.069 61 F CB 1.083 40.107 39.000 0.040 0.000 1.124 61 F HN 0.329 nan 8.300 nan 0.000 0.472 62 L N 7.067 127.870 121.223 -0.699 0.000 2.298 62 L HA 0.261 4.601 4.340 0.000 0.000 0.284 62 L C 0.680 176.966 176.870 -0.973 0.000 1.013 62 L CA -0.804 53.676 54.840 -0.600 0.000 0.824 62 L CB 1.390 43.295 42.059 -0.257 0.000 1.221 62 L HN 0.671 nan 8.230 nan 0.000 0.418 63 D N 0.848 120.803 120.400 -0.743 0.000 2.123 63 D HA -0.142 4.498 4.640 0.000 0.000 0.196 63 D C 0.641 176.827 176.300 -0.189 0.000 0.992 63 D CA 0.890 54.647 54.000 -0.404 0.000 0.833 63 D CB 0.319 41.098 40.800 -0.035 0.000 0.954 63 D HN 0.337 nan 8.370 nan 0.000 0.455 64 S N -0.872 114.738 115.700 -0.149 0.000 2.652 64 S HA 0.382 4.852 4.470 0.000 0.000 0.273 64 S C -0.932 173.624 174.600 -0.074 0.000 1.172 64 S CA -0.850 57.304 58.200 -0.076 0.000 1.009 64 S CB 0.232 63.411 63.200 -0.034 0.000 1.094 64 S HN 0.208 nan 8.310 nan 0.000 0.471 65 L N 4.966 126.149 121.223 -0.067 0.000 2.477 65 L HA 0.228 4.568 4.340 0.000 0.000 0.272 65 L C 0.842 177.683 176.870 -0.048 0.000 1.157 65 L CA -0.394 54.410 54.840 -0.061 0.000 0.889 65 L CB 0.374 42.390 42.059 -0.072 0.000 1.158 65 L HN 0.592 nan 8.230 nan 0.000 0.473 66 Q N 4.790 124.565 119.800 -0.042 0.000 2.454 66 Q HA 0.066 4.406 4.340 0.000 0.000 0.247 66 Q C -1.452 174.531 176.000 -0.028 0.000 1.028 66 Q CA -1.547 54.236 55.803 -0.032 0.000 0.910 66 Q CB 0.202 28.922 28.738 -0.030 0.000 1.276 66 Q HN 0.334 nan 8.270 nan 0.000 0.489 67 P HA -0.174 nan 4.420 nan 0.000 0.215 67 P C 1.077 178.370 177.300 -0.010 0.000 1.157 67 P CA 1.603 64.691 63.100 -0.020 0.000 0.874 67 P CB 0.277 31.967 31.700 -0.016 0.000 0.790 68 Q N -1.354 118.444 119.800 -0.003 0.000 2.083 68 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 68 Q C 2.086 178.111 176.000 0.042 0.000 0.969 68 Q CA 0.860 56.673 55.803 0.017 0.000 0.838 68 Q CB -0.733 28.011 28.738 0.010 0.000 0.900 68 Q HN 0.128 nan 8.270 nan 0.000 0.436 69 L N 0.647 121.879 121.223 0.015 0.000 2.083 69 L HA -0.104 4.236 4.340 0.000 0.000 0.209 69 L C 2.123 179.020 176.870 0.046 0.000 1.083 69 L CA 1.890 56.747 54.840 0.028 0.000 0.752 69 L CB -0.736 41.311 42.059 -0.019 0.000 0.899 69 L HN 0.113 nan 8.230 nan 0.000 0.433 70 A N -0.556 122.259 122.820 -0.009 0.000 1.908 70 A HA -0.142 4.178 4.320 0.000 0.000 0.218 70 A C 2.436 179.994 177.584 -0.043 0.000 1.181 70 A CA 1.920 53.923 52.037 -0.056 0.000 0.627 70 A CB -1.128 17.827 19.000 -0.075 0.000 0.818 70 A HN 0.544 nan 8.150 nan 0.000 0.445 71 A N -1.703 121.113 122.820 -0.007 0.000 1.929 71 A HA 0.131 4.452 4.320 0.000 0.000 0.216 71 A C 1.350 178.941 177.584 0.012 0.000 1.176 71 A CA 0.891 52.923 52.037 -0.010 0.000 0.628 71 A CB -0.623 18.378 19.000 0.002 0.000 0.816 71 A HN 0.621 nan 8.150 nan 0.000 0.444 75 T N 1.707 116.166 114.554 -0.159 0.000 2.812 75 T HA -0.020 4.331 4.350 0.000 0.000 0.264 75 T C 2.535 177.127 174.700 -0.180 0.000 1.042 75 T CA 2.234 64.222 62.100 -0.187 0.000 1.140 75 T CB -0.091 68.613 68.868 -0.272 0.000 0.870 75 T HN 0.758 nan 8.240 nan 0.000 0.445 76 V N -1.076 118.710 119.914 -0.215 0.000 3.471 76 V HA 0.293 4.413 4.120 0.000 0.000 0.258 76 V C 0.925 177.016 176.094 -0.004 0.000 1.192 76 V CA -0.304 61.918 62.300 -0.129 0.000 1.116 76 V CB -0.438 31.285 31.823 -0.166 0.000 0.792 76 V HN 0.109 nan 8.190 nan 0.000 0.459 77 S N 1.170 116.892 115.700 0.037 0.000 2.549 77 S HA 0.322 4.793 4.470 0.000 0.000 0.286 77 S C 0.906 175.547 174.600 0.068 0.000 1.314 77 S CA -0.018 58.251 58.200 0.115 0.000 1.062 77 S CB 0.759 64.083 63.200 0.206 0.000 0.865 77 S HN 0.574 nan 8.310 nan 0.000 0.498 78 R N 1.491 122.032 120.500 0.069 0.000 2.397 78 R HA 0.204 4.545 4.340 0.000 0.000 0.241 78 R C 1.237 177.567 176.300 0.051 0.000 0.914 78 R CA 0.005 56.131 56.100 0.044 0.000 1.071 78 R CB 0.519 30.838 30.300 0.031 0.000 1.116 78 R HN 0.703 nan 8.270 nan 0.000 0.524 79 G N 0.168 109.016 108.800 0.080 0.000 3.414 79 G HA2 0.134 4.094 3.960 0.000 0.000 0.189 79 G HA3 0.134 4.094 3.960 0.000 0.000 0.189 79 G C -0.781 174.219 174.900 0.167 0.000 1.329 79 G CA -0.497 44.669 45.100 0.109 0.000 0.851 79 G HN 0.037 nan 8.290 nan 0.000 0.671 80 F N 0.815 120.814 119.950 0.082 0.000 2.490 80 F HA 0.536 5.063 4.527 0.000 0.000 0.336 80 F C 0.274 176.203 175.800 0.215 0.000 1.178 80 F CA -0.264 57.809 58.000 0.122 0.000 1.301 80 F CB 0.573 39.648 39.000 0.124 0.000 1.175 80 F HN 0.032 nan 8.300 nan 0.000 0.593 81 L N 5.265 126.307 121.223 -0.302 0.000 2.325 81 L HA 0.477 4.818 4.340 0.000 0.000 0.278 81 L C -2.301 174.480 176.870 -0.150 0.000 1.023 81 L CA -2.050 52.695 54.840 -0.158 0.000 0.811 81 L CB 1.458 43.351 42.059 -0.277 0.000 1.249 81 L HN 0.456 nan 8.230 nan 0.000 0.431 82 P HA 0.449 nan 4.420 nan 0.000 0.284 82 P C -1.078 176.054 177.300 -0.280 0.000 1.258 82 P CA -0.468 62.301 63.100 -0.551 0.000 0.824 82 P CB 1.348 32.357 31.700 -1.151 0.000 1.038 83 I N -2.693 117.765 120.570 -0.186 0.000 3.002 83 I HA 0.664 4.834 4.170 0.000 0.000 0.310 83 I C -2.866 173.190 176.117 -0.102 0.000 1.087 83 I CA -3.622 57.604 61.300 -0.123 0.000 1.017 83 I CB 1.970 39.922 38.000 -0.081 0.000 1.226 83 I HN 0.005 nan 8.210 nan 0.000 0.443 84 P HA 0.123 nan 4.420 nan 0.000 0.265 84 P C 0.764 178.036 177.300 -0.047 0.000 1.187 84 P CA 1.388 64.453 63.100 -0.058 0.000 0.766 84 P CB 0.584 32.258 31.700 -0.042 0.000 0.820 85 G N 1.795 110.570 108.800 -0.042 0.000 2.284 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.247 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.247 85 G C 0.090 174.977 174.900 -0.022 0.000 1.012 85 G CA -0.115 44.968 45.100 -0.028 0.000 0.618 85 G HN 0.524 nan 8.290 nan 0.000 0.521 86 D N 1.072 121.452 120.400 -0.033 0.000 2.506 86 D HA 0.412 5.052 4.640 0.000 0.000 0.234 86 D C 0.738 177.046 176.300 0.013 0.000 1.143 86 D CA 1.005 55.002 54.000 -0.006 0.000 0.871 86 D CB 1.272 42.056 40.800 -0.025 0.000 1.190 86 D HN 0.293 nan 8.370 nan 0.000 0.459 87 S N 0.774 116.516 115.700 0.070 0.000 2.610 87 S HA 0.433 4.904 4.470 0.000 0.000 0.273 87 S C -0.566 174.103 174.600 0.114 0.000 1.274 87 S CA -0.662 57.563 58.200 0.042 0.000 1.023 87 S CB 0.617 63.907 63.200 0.151 0.000 0.962 87 S HN 0.570 nan 8.310 nan 0.000 0.523 88 C N 5.495 124.799 119.300 0.006 0.000 2.686 88 C HA 0.753 5.213 4.460 0.000 0.000 0.318 88 C C -1.308 173.731 174.990 0.080 0.000 1.160 88 C CA -0.802 58.309 59.018 0.154 0.000 1.396 88 C CB 0.615 28.494 27.740 0.231 0.000 1.924 88 C HN 0.887 nan 8.230 nan 0.000 0.471 89 L N 7.056 128.354 121.223 0.124 0.000 2.333 89 L HA 0.739 5.079 4.340 0.000 0.000 0.280 89 L C -0.658 176.226 176.870 0.025 0.000 1.004 89 L CA -0.126 54.745 54.840 0.052 0.000 0.820 89 L CB 1.215 43.281 42.059 0.011 0.000 1.247 89 L HN 0.889 nan 8.230 nan 0.000 0.416 93 V N 1.521 121.438 119.914 0.005 0.000 2.971 93 V HA 0.687 4.807 4.120 0.000 0.000 0.309 93 V C -1.119 175.028 176.094 0.089 0.000 1.130 93 V CA -0.495 61.821 62.300 0.027 0.000 0.964 93 V CB 2.353 34.173 31.823 -0.004 0.000 1.029 93 V HN 0.782 nan 8.190 nan 0.000 0.427 94 S N 4.641 120.390 115.700 0.082 0.000 2.526 94 S HA 0.834 5.304 4.470 0.000 0.000 0.293 94 S C -3.062 171.576 174.600 0.062 0.000 1.092 94 S CA -1.647 56.618 58.200 0.107 0.000 0.980 94 S CB 2.291 65.568 63.200 0.128 0.000 1.048 94 S HN 0.474 nan 8.310 nan 0.000 0.483 95 P HA 0.337 nan 4.420 nan 0.000 0.274 95 P C 0.835 178.162 177.300 0.045 0.000 1.256 95 P CA -0.101 63.030 63.100 0.053 0.000 0.795 95 P CB -0.051 31.666 31.700 0.029 0.000 1.038 99 V N 1.007 120.896 119.914 -0.042 0.000 2.720 99 V HA -0.223 3.897 4.120 0.000 0.000 0.256 99 V C 2.188 178.192 176.094 -0.151 0.000 1.082 99 V CA 2.632 64.856 62.300 -0.127 0.000 1.101 99 V CB -0.913 30.792 31.823 -0.198 0.000 0.693 99 V HN 0.671 nan 8.190 nan 0.000 0.479 100 H N -0.201 118.842 119.070 -0.044 0.000 2.326 100 H HA -0.106 4.450 4.556 0.000 0.000 0.301 100 H C 2.468 177.772 175.328 -0.040 0.000 1.081 100 H CA 2.001 58.024 56.048 -0.042 0.000 1.334 100 H CB -0.068 29.674 29.762 -0.033 0.000 1.385 100 H HN 0.380 nan 8.280 nan 0.000 0.504 101 R N 0.973 121.530 120.500 0.095 0.000 2.073 101 R HA -0.094 4.246 4.340 0.000 0.000 0.234 101 R C 2.289 178.590 176.300 0.002 0.000 1.134 101 R CA 1.237 57.359 56.100 0.036 0.000 0.952 101 R CB -0.256 30.059 30.300 0.025 0.000 0.850 101 R HN 0.022 nan 8.270 nan 0.000 0.433 102 V N 0.659 120.564 119.914 -0.015 0.000 2.392 102 V HA -0.249 3.872 4.120 0.000 0.000 0.249 102 V C 2.209 178.268 176.094 -0.058 0.000 1.059 102 V CA 2.329 64.605 62.300 -0.040 0.000 1.051 102 V CB -0.499 31.293 31.823 -0.053 0.000 0.658 102 V HN 0.501 nan 8.190 nan 0.000 0.455 103 T N -0.764 113.750 114.554 -0.067 0.000 2.737 103 T HA -0.208 4.142 4.350 0.000 0.000 0.265 103 T C 1.714 176.386 174.700 -0.048 0.000 1.038 103 T CA 1.807 63.860 62.100 -0.078 0.000 1.144 103 T CB -0.350 68.461 68.868 -0.095 0.000 0.866 103 T HN 0.588 nan 8.240 nan 0.000 0.434 104 D N 0.604 120.992 120.400 -0.020 0.000 2.144 104 D HA -0.040 4.600 4.640 0.000 0.000 0.199 104 D C 1.957 178.242 176.300 -0.025 0.000 0.984 104 D CA 0.827 54.819 54.000 -0.013 0.000 0.834 104 D CB -0.232 40.570 40.800 0.003 0.000 0.955 104 D HN 0.359 nan 8.370 nan 0.000 0.465 105 I N 0.269 120.821 120.570 -0.029 0.000 2.202 105 I HA -0.218 3.953 4.170 0.000 0.000 0.242 105 I C 2.485 178.573 176.117 -0.050 0.000 1.091 105 I CA 0.977 62.255 61.300 -0.036 0.000 1.368 105 I CB -0.362 37.616 38.000 -0.037 0.000 1.058 105 I HN 0.044 nan 8.210 nan 0.000 0.410 106 A N 0.959 123.744 122.820 -0.058 0.000 1.908 106 A HA -0.188 4.132 4.320 0.000 0.000 0.218 106 A C 2.249 179.798 177.584 -0.058 0.000 1.181 106 A CA 1.653 53.650 52.037 -0.067 0.000 0.627 106 A CB -0.887 18.067 19.000 -0.077 0.000 0.818 106 A HN 0.415 nan 8.150 nan 0.000 0.445 107 L N -1.555 119.636 121.223 -0.053 0.000 2.240 107 L HA -0.033 4.308 4.340 0.000 0.000 0.211 107 L C 2.198 179.046 176.870 -0.038 0.000 1.106 107 L CA 1.096 55.906 54.840 -0.049 0.000 0.793 107 L CB -0.167 41.863 42.059 -0.049 0.000 0.927 107 L HN 0.254 nan 8.230 nan 0.000 0.446 108 K N -0.146 120.236 120.400 -0.031 0.000 2.426 108 K HA 0.116 4.436 4.320 0.000 0.000 0.193 108 K C 1.861 178.453 176.600 -0.013 0.000 1.028 108 K CA 0.552 56.827 56.287 -0.021 0.000 1.047 108 K CB 0.194 32.684 32.500 -0.017 0.000 0.821 108 K HN 0.215 nan 8.250 nan 0.000 0.513 109 A N 0.653 123.461 122.820 -0.020 0.000 2.132 109 A HA 0.072 4.392 4.320 0.000 0.000 0.213 109 A C 0.852 178.477 177.584 0.069 0.000 1.154 109 A CA 0.781 52.815 52.037 -0.005 0.000 0.753 109 A CB 0.148 19.096 19.000 -0.087 0.000 0.826 109 A HN 0.267 nan 8.150 nan 0.000 0.469 110 S N -2.313 113.403 115.700 0.026 0.000 2.694 110 S HA 0.226 4.696 4.470 0.000 0.000 0.273 110 S C -0.661 173.908 174.600 -0.052 0.000 1.180 110 S CA -0.422 57.788 58.200 0.016 0.000 0.864 110 S CB -0.057 63.172 63.200 0.048 0.000 1.198 110 S HN 0.028 nan 8.310 nan 0.000 0.499 111 N N 1.029 119.658 118.700 -0.119 0.000 2.314 111 N HA 0.163 4.903 4.740 0.000 0.000 0.200 111 N C 0.742 176.185 175.510 -0.111 0.000 1.135 111 N CA 0.580 53.556 53.050 -0.124 0.000 0.835 111 N CB -0.047 38.370 38.487 -0.117 0.000 0.989 111 N HN 0.686 nan 8.380 nan 0.000 0.478 112 V N -0.106 119.740 119.914 -0.113 0.000 3.061 112 V HA 0.084 4.204 4.120 0.000 0.000 0.306 112 V C 0.602 176.671 176.094 -0.042 0.000 1.118 112 V CA -0.317 61.976 62.300 -0.012 0.000 1.231 112 V CB 0.543 32.359 31.823 -0.012 0.000 0.956 112 V HN 0.029 nan 8.190 nan 0.000 0.499 113 R N 2.324 122.807 120.500 -0.029 0.000 2.732 113 R HA 0.659 5.000 4.340 0.000 0.000 0.278 113 R C -0.782 175.481 176.300 -0.062 0.000 0.976 113 R CA -1.189 54.833 56.100 -0.130 0.000 0.963 113 R CB 1.592 31.642 30.300 -0.416 0.000 1.150 113 R HN 0.806 nan 8.270 nan 0.000 0.478 114 L N 1.244 122.432 121.223 -0.059 0.000 2.265 114 L HA 0.416 4.757 4.340 0.000 0.000 0.288 114 L C 0.943 177.778 176.870 -0.058 0.000 1.058 114 L CA 0.527 55.303 54.840 -0.107 0.000 0.809 114 L CB 1.347 43.357 42.059 -0.082 0.000 1.179 114 L HN 0.848 nan 8.230 nan 0.000 0.429 115 G N 3.917 112.561 108.800 -0.260 0.000 2.673 115 G HA2 0.155 4.115 3.960 0.000 0.000 0.208 115 G HA3 0.155 4.115 3.960 0.000 0.000 0.208 115 G C 0.347 175.230 174.900 -0.028 0.000 1.128 115 G CA 0.097 45.138 45.100 -0.100 0.000 0.805 115 G HN 0.566 nan 8.290 nan 0.000 0.526 119 V N 5.201 125.061 119.914 -0.091 0.000 2.370 119 V HA 0.539 4.659 4.120 0.000 0.000 0.283 119 V C 0.114 176.151 176.094 -0.094 0.000 1.023 119 V CA -0.409 61.838 62.300 -0.088 0.000 0.857 119 V CB 2.045 33.837 31.823 -0.053 0.000 0.985 119 V HN 0.817 nan 8.190 nan 0.000 0.443 120 E N 3.380 123.486 120.200 -0.158 0.000 2.359 120 E HA 0.495 4.845 4.350 0.000 0.000 0.266 120 E C 0.701 177.164 176.600 -0.228 0.000 0.920 120 E CA -0.907 55.356 56.400 -0.229 0.000 0.788 120 E CB 2.011 31.467 29.700 -0.407 0.000 1.279 120 E HN 0.442 nan 8.360 nan 0.000 0.438 121 R N 2.254 122.636 120.500 -0.195 0.000 2.080 121 R HA -0.089 4.251 4.340 0.000 0.000 0.236 121 R C 1.680 177.900 176.300 -0.134 0.000 1.137 121 R CA 2.707 58.730 56.100 -0.128 0.000 0.943 121 R CB -0.948 29.299 30.300 -0.089 0.000 0.846 121 R HN 0.524 nan 8.270 nan 0.000 0.431 122 A N -0.804 121.884 122.820 -0.220 0.000 1.968 122 A HA 0.169 4.489 4.320 0.000 0.000 0.217 122 A C 0.355 177.961 177.584 0.036 0.000 1.169 122 A CA 1.217 53.198 52.037 -0.094 0.000 0.638 122 A CB -0.400 18.574 19.000 -0.044 0.000 0.812 122 A HN 0.475 nan 8.150 nan 0.000 0.446 123 F N -4.905 115.035 119.950 -0.016 0.000 2.773 123 F HA 0.683 5.210 4.527 0.000 0.000 0.314 123 F C -0.264 175.513 175.800 -0.039 0.000 1.160 123 F CA -0.932 57.053 58.000 -0.024 0.000 0.920 123 F CB 0.598 39.586 39.000 -0.019 0.000 1.323 123 F HN 0.161 nan 8.300 nan 0.000 0.457 124 G N -0.007 108.919 108.800 0.209 0.000 2.619 124 G HA2 0.644 4.605 3.960 0.000 0.000 0.296 124 G HA3 0.644 4.605 3.960 0.000 0.000 0.296 124 G C -1.996 172.917 174.900 0.022 0.000 1.334 124 G CA -1.113 44.024 45.100 0.061 0.000 0.934 124 G HN 0.783 nan 8.290 nan 0.000 0.476 125 S N -0.884 114.750 115.700 -0.111 0.000 2.599 125 S HA 0.822 5.293 4.470 0.000 0.000 0.294 125 S C -0.608 173.660 174.600 -0.553 0.000 1.094 125 S CA -0.666 57.312 58.200 -0.370 0.000 0.931 125 S CB 1.644 64.627 63.200 -0.361 0.000 1.093 125 S HN 1.073 nan 8.310 nan 0.000 0.488 126 L N -1.029 119.718 121.223 -0.793 0.000 2.465 126 L HA 1.069 5.409 4.340 0.000 0.000 0.257 126 L C -1.137 175.249 176.870 -0.806 0.000 0.988 126 L CA -1.224 53.221 54.840 -0.659 0.000 0.827 126 L CB 1.766 43.587 42.059 -0.396 0.000 1.397 126 L HN 0.703 nan 8.230 nan 0.000 0.410 127 A N 2.779 125.260 122.820 -0.566 0.000 2.343 127 A HA 0.876 5.196 4.320 0.000 0.000 0.316 127 A C -1.040 176.251 177.584 -0.489 0.000 1.104 127 A CA -0.549 51.241 52.037 -0.413 0.000 0.768 127 A CB 1.424 20.311 19.000 -0.188 0.000 1.213 127 A HN 0.714 nan 8.150 nan 0.000 0.456 128 L N 2.285 123.288 121.223 -0.367 0.000 2.341 128 L HA 0.596 4.937 4.340 0.000 0.000 0.278 128 L C -1.421 175.364 176.870 -0.142 0.000 1.005 128 L CA -0.669 54.003 54.840 -0.280 0.000 0.818 128 L CB 1.578 43.568 42.059 -0.115 0.000 1.259 128 L HN 0.676 nan 8.230 nan 0.000 0.418 129 Y N 1.706 122.077 120.300 0.119 0.000 2.446 129 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 129 Y C -0.117 175.905 175.900 0.204 0.000 0.984 129 Y CA -0.914 57.277 58.100 0.152 0.000 1.058 129 Y CB 1.491 40.058 38.460 0.178 0.000 1.220 129 Y HN 0.468 nan 8.280 nan 0.000 0.455 130 H N 1.843 121.058 119.070 0.243 0.000 3.068 130 H HA 0.196 4.752 4.556 0.000 0.000 0.342 130 H C -0.026 175.381 175.328 0.131 0.000 1.284 130 H CA -0.589 55.553 56.048 0.158 0.000 1.181 130 H CB 2.221 32.047 29.762 0.107 0.000 1.898 130 H HN 0.737 nan 8.280 nan 0.000 0.540 131 K N 1.085 121.285 120.400 -0.334 0.000 2.147 131 K HA -0.030 4.290 4.320 0.000 0.000 0.205 131 K C -0.479 176.180 176.600 0.098 0.000 1.049 131 K CA 1.085 57.308 56.287 -0.107 0.000 0.936 131 K CB 0.201 32.596 32.500 -0.176 0.000 0.722 131 K HN 0.221 nan 8.250 nan 0.000 0.446 132 D N 2.006 122.618 120.400 0.353 0.000 2.274 132 D HA 0.071 4.711 4.640 0.000 0.000 0.239 132 D C 0.543 177.018 176.300 0.291 0.000 1.104 132 D CA -0.144 54.045 54.000 0.314 0.000 0.840 132 D CB 1.772 42.755 40.800 0.306 0.000 1.100 132 D HN 0.152 nan 8.370 nan 0.000 0.477 133 Q N 1.014 120.962 119.800 0.248 0.000 2.152 133 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 133 Q C 1.919 178.057 176.000 0.230 0.000 0.985 133 Q CA 1.758 57.758 55.803 0.329 0.000 0.863 133 Q CB -0.006 28.948 28.738 0.360 0.000 0.904 133 Q HN 0.511 nan 8.270 nan 0.000 0.422 134 S N -0.344 115.441 115.700 0.142 0.000 2.383 134 S HA -0.110 4.360 4.470 0.000 0.000 0.227 134 S C 2.007 176.646 174.600 0.065 0.000 1.026 134 S CA 1.407 59.651 58.200 0.073 0.000 0.981 134 S CB -0.502 62.719 63.200 0.035 0.000 0.818 134 S HN 0.228 nan 8.310 nan 0.000 0.472 135 T N 2.361 116.941 114.554 0.043 0.000 2.777 135 T HA 0.002 4.352 4.350 0.000 0.000 0.266 135 T C 1.915 176.637 174.700 0.037 0.000 1.040 135 T CA 1.414 63.484 62.100 -0.050 0.000 1.141 135 T CB -0.548 68.099 68.868 -0.368 0.000 0.868 135 T HN 0.283 nan 8.240 nan 0.000 0.444 136 V N 1.490 121.479 119.914 0.124 0.000 2.307 136 V HA -0.090 4.030 4.120 0.000 0.000 0.245 136 V C 2.480 178.652 176.094 0.129 0.000 1.045 136 V CA 1.436 63.839 62.300 0.172 0.000 1.024 136 V CB -0.664 31.352 31.823 0.323 0.000 0.651 136 V HN 0.421 nan 8.190 nan 0.000 0.449 137 L N -0.626 120.648 121.223 0.086 0.000 2.131 137 L HA -0.207 4.133 4.340 0.000 0.000 0.210 137 L C 2.563 179.462 176.870 0.048 0.000 1.092 137 L CA 1.710 56.531 54.840 -0.031 0.000 0.759 137 L CB -0.718 41.240 42.059 -0.167 0.000 0.903 137 L HN 0.445 nan 8.230 nan 0.000 0.435 138 H N -0.490 118.568 119.070 -0.019 0.000 2.326 138 H HA -0.112 4.445 4.556 0.000 0.000 0.301 138 H C 2.454 177.775 175.328 -0.012 0.000 1.081 138 H CA 1.733 57.769 56.048 -0.020 0.000 1.334 138 H CB 0.064 29.807 29.762 -0.032 0.000 1.385 138 H HN 0.092 nan 8.280 nan 0.000 0.504 139 S N -0.628 115.036 115.700 -0.059 0.000 2.370 139 S HA -0.156 4.314 4.470 0.000 0.000 0.226 139 S C 2.366 176.915 174.600 -0.086 0.000 1.033 139 S CA 1.060 59.196 58.200 -0.107 0.000 1.011 139 S CB -0.851 62.322 63.200 -0.045 0.000 0.852 139 S HN 0.743 nan 8.310 nan 0.000 0.457 140 G N 1.755 110.546 108.800 -0.015 0.000 2.446 140 G HA2 -0.255 3.706 3.960 0.000 0.000 0.217 140 G HA3 -0.255 3.706 3.960 0.000 0.000 0.217 140 G C 1.073 175.994 174.900 0.035 0.000 1.168 140 G CA 1.180 46.319 45.100 0.065 0.000 0.771 140 G HN 0.390 nan 8.290 nan 0.000 0.551 141 D N 0.166 120.551 120.400 -0.025 0.000 2.104 141 D HA -0.104 4.536 4.640 0.000 0.000 0.194 141 D C 2.777 179.006 176.300 -0.118 0.000 0.994 141 D CA 0.945 54.906 54.000 -0.065 0.000 0.830 141 D CB -0.507 40.257 40.800 -0.059 0.000 0.959 141 D HN 0.208 nan 8.370 nan 0.000 0.452 142 V N 0.531 120.312 119.914 -0.222 0.000 2.427 142 V HA -0.175 3.945 4.120 0.000 0.000 0.248 142 V C 2.613 178.647 176.094 -0.099 0.000 1.051 142 V CA 0.874 63.059 62.300 -0.191 0.000 1.048 142 V CB -0.329 31.335 31.823 -0.265 0.000 0.666 142 V HN 0.055 nan 8.190 nan 0.000 0.456 143 V N -0.185 119.684 119.914 -0.075 0.000 2.307 143 V HA -0.223 3.897 4.120 0.000 0.000 0.245 143 V C 2.284 178.366 176.094 -0.019 0.000 1.045 143 V CA 1.904 64.181 62.300 -0.039 0.000 1.024 143 V CB -0.444 31.364 31.823 -0.025 0.000 0.651 143 V HN 0.441 nan 8.190 nan 0.000 0.449 144 L N -0.306 120.913 121.223 -0.007 0.000 2.083 144 L HA -0.174 4.166 4.340 0.000 0.000 0.209 144 L C 2.298 179.157 176.870 -0.019 0.000 1.083 144 L CA 1.460 56.297 54.840 -0.005 0.000 0.752 144 L CB -0.697 41.356 42.059 -0.009 0.000 0.899 144 L HN 0.327 nan 8.230 nan 0.000 0.433 145 D N 0.245 120.627 120.400 -0.030 0.000 2.117 145 D HA -0.127 4.513 4.640 0.000 0.000 0.198 145 D C 2.271 178.557 176.300 -0.022 0.000 0.982 145 D CA 1.457 55.441 54.000 -0.027 0.000 0.828 145 D CB -0.078 40.702 40.800 -0.033 0.000 0.967 145 D HN 0.270 nan 8.370 nan 0.000 0.464 146 A N 0.931 123.735 122.820 -0.026 0.000 1.972 146 A HA -0.108 4.213 4.320 0.000 0.000 0.219 146 A C 2.120 179.697 177.584 -0.013 0.000 1.169 146 A CA 1.151 53.176 52.037 -0.021 0.000 0.635 146 A CB -0.731 18.254 19.000 -0.026 0.000 0.810 146 A HN 0.461 nan 8.150 nan 0.000 0.446 147 I N -4.918 115.646 120.570 -0.010 0.000 3.928 147 I HA 0.491 4.662 4.170 0.000 0.000 0.335 147 I C 1.032 177.148 176.117 -0.003 0.000 1.325 147 I CA 0.445 61.742 61.300 -0.004 0.000 1.107 147 I CB -0.206 37.794 38.000 0.000 0.000 1.014 147 I HN 0.305 nan 8.210 nan 0.000 0.400 148 G N 1.757 110.553 108.800 -0.006 0.000 2.221 148 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 148 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 148 G C 0.088 174.984 174.900 -0.005 0.000 1.041 148 G CA 0.604 45.701 45.100 -0.006 0.000 0.807 148 G HN 0.620 nan 8.290 nan 0.000 0.502 149 S N -0.621 115.075 115.700 -0.006 0.000 2.823 149 S HA 0.887 5.358 4.470 0.000 0.000 0.316 149 S C -0.204 174.383 174.600 -0.022 0.000 1.116 149 S CA 0.354 58.550 58.200 -0.007 0.000 0.911 149 S CB 1.569 64.772 63.200 0.005 0.000 1.276 149 S HN 1.063 nan 8.310 nan 0.000 0.565 150 E N -0.518 119.662 120.200 -0.032 0.000 2.437 150 E HA 0.390 4.740 4.350 0.000 0.000 0.280 150 E C 0.008 176.546 176.600 -0.102 0.000 1.044 150 E CA -0.895 55.463 56.400 -0.069 0.000 0.826 150 E CB 0.698 30.367 29.700 -0.052 0.000 1.358 150 E HN 0.228 nan 8.360 nan 0.000 0.459 151 V N 0.982 120.772 119.914 -0.205 0.000 2.332 151 V HA -0.228 3.893 4.120 0.000 0.000 0.248 151 V C 2.121 178.191 176.094 -0.040 0.000 1.055 151 V CA 2.151 64.281 62.300 -0.283 0.000 1.038 151 V CB -0.740 30.822 31.823 -0.435 0.000 0.651 151 V HN 0.612 nan 8.190 nan 0.000 0.450 152 R N -0.398 120.111 120.500 0.014 0.000 2.339 152 R HA -0.012 4.328 4.340 0.000 0.000 0.199 152 R C 1.861 178.185 176.300 0.040 0.000 1.018 152 R CA 0.334 56.471 56.100 0.063 0.000 1.036 152 R CB -0.126 30.189 30.300 0.026 0.000 0.899 152 R HN 0.488 nan 8.270 nan 0.000 0.473 153 K N 1.052 121.466 120.400 0.025 0.000 2.426 153 K HA 0.005 4.325 4.320 0.000 0.000 0.193 153 K C 0.474 177.107 176.600 0.055 0.000 1.028 153 K CA -0.039 56.266 56.287 0.030 0.000 1.047 153 K CB 0.306 32.816 32.500 0.017 0.000 0.821 153 K HN 0.198 nan 8.250 nan 0.000 0.513 154 R N 0.770 121.322 120.500 0.085 0.000 2.694 154 R HA 0.077 4.417 4.340 0.000 0.000 0.268 154 R C -0.620 175.756 176.300 0.127 0.000 1.061 154 R CA 0.009 56.191 56.100 0.137 0.000 1.133 154 R CB 0.019 30.460 30.300 0.236 0.000 1.020 154 R HN -0.278 nan 8.270 nan 0.000 0.475 155 T N 2.896 117.532 114.554 0.136 0.000 2.870 155 T HA 0.082 4.432 4.350 0.000 0.000 0.300 155 T C 0.072 174.826 174.700 0.090 0.000 0.989 155 T CA -0.281 61.879 62.100 0.100 0.000 1.139 155 T CB 0.538 69.454 68.868 0.080 0.000 0.920 155 T HN 0.369 nan 8.240 nan 0.000 0.537 156 K N 3.994 124.397 120.400 0.004 0.000 2.382 156 K HA 0.175 4.495 4.320 0.000 0.000 0.275 156 K C -2.312 174.195 176.600 -0.154 0.000 1.009 156 K CA -1.489 54.734 56.287 -0.107 0.000 0.970 156 K CB 0.216 32.681 32.500 -0.059 0.000 0.934 156 K HN 0.325 nan 8.250 nan 0.000 0.479 157 P HA -0.029 nan 4.420 nan 0.000 0.268 157 P C -0.878 176.379 177.300 -0.071 0.000 1.204 157 P CA -0.044 62.913 63.100 -0.238 0.000 0.768 157 P CB 0.850 32.321 31.700 -0.382 0.000 0.842 158 S N 2.008 117.718 115.700 0.017 0.000 2.640 158 S HA 0.348 4.818 4.470 0.000 0.000 0.320 158 S C -0.465 174.183 174.600 0.081 0.000 1.097 158 S CA -0.457 57.770 58.200 0.046 0.000 1.092 158 S CB -0.125 63.116 63.200 0.068 0.000 0.988 158 S HN 0.253 nan 8.310 nan 0.000 0.470 159 T N 4.105 118.698 114.554 0.065 0.000 2.727 159 T HA 0.204 4.555 4.350 0.000 0.000 0.295 159 T C 1.341 176.100 174.700 0.098 0.000 0.915 159 T CA -0.226 61.923 62.100 0.082 0.000 1.066 159 T CB 0.803 69.706 68.868 0.059 0.000 0.891 159 T HN 0.764 nan 8.240 nan 0.000 0.516 160 S N 2.452 118.237 115.700 0.142 0.000 2.535 160 S HA 0.187 4.657 4.470 0.000 0.000 0.214 160 S C 0.090 174.866 174.600 0.294 0.000 0.980 160 S CA -0.680 57.624 58.200 0.174 0.000 0.907 160 S CB 0.406 63.698 63.200 0.154 0.000 0.790 160 S HN 0.777 nan 8.310 nan 0.000 0.510 161 W N 1.795 123.083 121.300 -0.020 0.000 3.953 161 W HA 0.366 5.027 4.660 0.000 0.000 0.286 161 W C -2.070 174.412 176.519 -0.062 0.000 1.256 161 W CA -0.413 56.906 57.345 -0.043 0.000 1.244 161 W CB 1.434 30.852 29.460 -0.071 0.000 1.262 161 W HN 0.074 nan 8.180 nan 0.000 0.522 162 T N 1.665 116.016 114.554 -0.338 0.000 3.071 162 T HA 0.602 4.952 4.350 0.000 0.000 0.311 162 T C -1.197 173.352 174.700 -0.253 0.000 1.042 162 T CA -0.624 61.373 62.100 -0.172 0.000 1.028 162 T CB 2.561 71.445 68.868 0.027 0.000 1.068 162 T HN 0.444 nan 8.240 nan 0.000 0.451 163 E N 2.075 122.209 120.200 -0.110 0.000 2.378 163 E HA 0.525 4.875 4.350 0.000 0.000 0.283 163 E C -1.876 174.820 176.600 0.161 0.000 0.979 163 E CA -0.839 55.558 56.400 -0.005 0.000 0.795 163 E CB 2.402 32.101 29.700 -0.001 0.000 1.221 163 E HN 0.553 nan 8.360 nan 0.000 0.428 164 V N 5.156 125.175 119.914 0.175 0.000 2.417 164 V HA 0.503 4.623 4.120 0.000 0.000 0.291 164 V C -0.147 176.009 176.094 0.103 0.000 1.024 164 V CA -0.452 61.953 62.300 0.175 0.000 0.861 164 V CB 1.313 33.221 31.823 0.141 0.000 0.985 164 V HN 0.541 nan 8.190 nan 0.000 0.436 165 I N 4.017 124.641 120.570 0.091 0.000 2.436 165 I HA 0.434 4.604 4.170 0.000 0.000 0.289 165 I C -0.298 175.845 176.117 0.043 0.000 1.010 165 I CA -0.240 61.101 61.300 0.069 0.000 1.098 165 I CB 1.809 39.856 38.000 0.079 0.000 1.266 165 I HN 0.527 nan 8.210 nan 0.000 0.434 166 C N 4.633 123.956 119.300 0.037 0.000 2.398 166 C HA 0.661 5.121 4.460 0.000 0.000 0.364 166 C C 1.037 176.038 174.990 0.017 0.000 1.219 166 C CA -0.218 58.814 59.018 0.023 0.000 2.312 166 C CB 0.902 28.655 27.740 0.022 0.000 2.428 166 C HN 0.998 nan 8.230 nan 0.000 0.564 167 A N 3.008 125.833 122.820 0.008 0.000 2.519 167 A HA -0.140 4.181 4.320 0.000 0.000 0.297 167 A C 0.184 177.772 177.584 0.006 0.000 1.472 167 A CA 0.100 52.141 52.037 0.007 0.000 0.739 167 A CB -1.741 17.266 19.000 0.013 0.000 1.096 167 A HN 0.680 nan 8.150 nan 0.000 0.414 168 I N 1.491 122.049 120.570 -0.020 0.000 2.880 168 I HA 0.064 4.234 4.170 0.000 0.000 0.296 168 I C 1.610 177.728 176.117 0.001 0.000 1.220 168 I CA 1.503 62.777 61.300 -0.043 0.000 1.435 168 I CB -0.120 37.786 38.000 -0.156 0.000 1.339 168 I HN 0.827 nan 8.210 nan 0.000 0.583 169 T N 3.640 118.225 114.554 0.052 0.000 2.847 169 T HA 0.324 4.674 4.350 0.000 0.000 0.279 169 T C -1.833 172.903 174.700 0.060 0.000 0.984 169 T CA -1.596 60.540 62.100 0.060 0.000 0.988 169 T CB 1.466 70.380 68.868 0.077 0.000 1.040 169 T HN 0.312 nan 8.240 nan 0.000 0.528 170 P HA -0.028 nan 4.420 nan 0.000 0.216 170 P C 0.877 178.209 177.300 0.052 0.000 1.153 170 P CA 0.947 64.069 63.100 0.038 0.000 0.848 170 P CB -0.014 31.702 31.700 0.026 0.000 0.787 171 D N -2.106 118.329 120.400 0.059 0.000 2.097 171 D HA -0.187 4.453 4.640 0.000 0.000 0.195 171 D C 1.931 178.292 176.300 0.102 0.000 0.989 171 D CA 1.249 55.284 54.000 0.057 0.000 0.827 171 D CB -1.104 39.717 40.800 0.035 0.000 0.966 171 D HN 0.359 nan 8.370 nan 0.000 0.456 172 H N -0.146 118.924 119.070 0.001 0.000 2.387 172 H HA -0.085 4.471 4.556 0.000 0.000 0.299 172 H C 1.913 177.242 175.328 0.002 0.000 1.099 172 H CA 1.196 57.244 56.048 0.000 0.000 1.315 172 H CB 0.214 29.977 29.762 0.002 0.000 1.380 172 H HN 0.127 nan 8.280 nan 0.000 0.513 173 A N 0.007 122.889 122.820 0.104 0.000 1.930 173 A HA -0.094 4.226 4.320 0.000 0.000 0.217 173 A C 2.572 180.181 177.584 0.042 0.000 1.175 173 A CA 1.312 53.363 52.037 0.023 0.000 0.627 173 A CB -0.581 18.420 19.000 0.001 0.000 0.815 173 A HN 0.318 nan 8.150 nan 0.000 0.443 174 V N -0.260 119.686 119.914 0.053 0.000 2.379 174 V HA -0.204 3.916 4.120 0.000 0.000 0.245 174 V C 2.526 178.646 176.094 0.044 0.000 1.044 174 V CA 1.743 64.067 62.300 0.039 0.000 1.036 174 V CB -0.625 31.216 31.823 0.031 0.000 0.664 174 V HN 0.564 nan 8.190 nan 0.000 0.453 175 L N -0.665 120.595 121.223 0.062 0.000 2.012 175 L HA -0.206 4.135 4.340 0.000 0.000 0.210 175 L C 2.300 179.206 176.870 0.061 0.000 1.073 175 L CA 1.808 56.682 54.840 0.056 0.000 0.748 175 L CB -0.383 41.708 42.059 0.053 0.000 0.891 175 L HN 0.261 nan 8.230 nan 0.000 0.431 176 I N -0.294 120.326 120.570 0.084 0.000 2.179 176 I HA -0.317 3.853 4.170 0.000 0.000 0.242 176 I C 2.070 178.210 176.117 0.038 0.000 1.088 176 I CA 1.181 62.515 61.300 0.057 0.000 1.357 176 I CB -0.465 37.556 38.000 0.035 0.000 1.051 176 I HN 0.350 nan 8.210 nan 0.000 0.409 177 N N 0.730 119.450 118.700 0.033 0.000 2.289 177 N HA -0.122 4.619 4.740 0.000 0.000 0.184 177 N C 1.837 177.363 175.510 0.027 0.000 1.016 177 N CA 1.046 54.113 53.050 0.028 0.000 0.872 177 N CB -0.181 38.319 38.487 0.022 0.000 0.973 177 N HN 0.407 nan 8.380 nan 0.000 0.433 178 R N 0.332 120.848 120.500 0.027 0.000 2.128 178 R HA 0.143 4.484 4.340 0.000 0.000 0.211 178 R C 0.283 176.596 176.300 0.022 0.000 1.067 178 R CA 0.314 56.427 56.100 0.021 0.000 1.010 178 R CB 0.113 30.424 30.300 0.018 0.000 0.922 178 R HN 0.317 nan 8.270 nan 0.000 0.457 179 Q N 1.265 121.081 119.800 0.026 0.000 2.472 179 Q HA 0.147 4.487 4.340 0.000 0.000 0.227 179 Q C -0.180 175.838 176.000 0.031 0.000 1.156 179 Q CA 0.246 56.063 55.803 0.024 0.000 0.924 179 Q CB 0.358 29.108 28.738 0.020 0.000 1.354 179 Q HN 0.444 nan 8.270 nan 0.000 0.525 180 N N 2.558 121.276 118.700 0.030 0.000 2.716 180 N HA -0.207 4.534 4.740 0.000 0.000 0.250 180 N C -0.006 175.540 175.510 0.060 0.000 1.033 180 N CA 1.224 54.297 53.050 0.039 0.000 0.727 180 N CB -0.965 37.547 38.487 0.042 0.000 0.950 180 N HN 0.387 nan 8.380 nan 0.000 0.541 181 R N 0.290 120.824 120.500 0.057 0.000 2.265 181 R HA 0.509 4.849 4.340 0.000 0.000 0.314 181 R C 0.165 176.514 176.300 0.081 0.000 1.053 181 R CA 0.486 56.637 56.100 0.085 0.000 0.931 181 R CB 0.536 30.874 30.300 0.064 0.000 1.024 181 R HN 0.349 nan 8.270 nan 0.000 0.457 182 S N 1.878 117.664 115.700 0.144 0.000 2.526 182 S HA 0.198 4.668 4.470 0.000 0.000 0.220 182 S C 0.720 175.336 174.600 0.026 0.000 1.017 182 S CA 0.076 58.270 58.200 -0.009 0.000 0.930 182 S CB 0.875 63.914 63.200 -0.270 0.000 0.856 182 S HN 0.805 nan 8.310 nan 0.000 0.497 183 G N 1.316 110.295 108.800 0.297 0.000 2.975 183 G HA2 0.476 4.436 3.960 0.000 0.000 0.159 183 G HA3 0.476 4.436 3.960 0.000 0.000 0.159 183 G C 0.042 175.022 174.900 0.133 0.000 1.525 183 G CA -0.211 45.083 45.100 0.324 0.000 1.075 183 G HN 0.348 nan 8.290 nan 0.000 0.574 187 Q N 4.212 124.006 119.800 -0.010 0.000 2.282 187 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 187 Q C -0.251 175.742 176.000 -0.012 0.000 0.964 187 Q CA -0.789 55.010 55.803 -0.007 0.000 0.880 187 Q CB 2.008 30.744 28.738 -0.003 0.000 1.286 187 Q HN 0.680 nan 8.270 nan 0.000 0.445 188 S N 1.181 116.877 115.700 -0.007 0.000 2.558 188 S HA 0.484 4.954 4.470 0.000 0.000 0.288 188 S C 0.652 175.250 174.600 -0.004 0.000 1.318 188 S CA 0.154 58.351 58.200 -0.006 0.000 1.056 188 S CB 0.427 63.631 63.200 0.007 0.000 0.853 188 S HN 1.027 nan 8.310 nan 0.000 0.505 194 I N 5.045 125.251 120.570 -0.605 0.000 2.509 194 I HA 0.842 5.012 4.170 0.000 0.000 0.293 194 I C -1.951 173.732 176.117 -0.723 0.000 1.020 194 I CA -1.185 59.818 61.300 -0.495 0.000 1.088 194 I CB 1.950 39.870 38.000 -0.132 0.000 1.267 194 I HN 0.659 nan 8.210 nan 0.000 0.430 195 L N 4.537 125.457 121.223 -0.505 0.000 2.431 195 L HA 0.621 4.961 4.340 0.000 0.000 0.266 195 L C -1.147 175.688 176.870 -0.058 0.000 0.978 195 L CA -0.020 54.645 54.840 -0.290 0.000 0.822 195 L CB 2.127 44.050 42.059 -0.226 0.000 1.310 195 L HN 0.870 nan 8.230 nan 0.000 0.409 196 E N 2.435 122.665 120.200 0.051 0.000 2.246 196 E HA 0.646 4.996 4.350 0.000 0.000 0.266 196 E C -1.474 175.203 176.600 0.130 0.000 0.880 196 E CA -0.450 56.003 56.400 0.088 0.000 0.762 196 E CB 1.639 31.389 29.700 0.083 0.000 1.180 196 E HN 0.811 nan 8.360 nan 0.000 0.416 197 T N 0.779 115.421 114.554 0.147 0.000 2.901 197 T HA 0.548 4.898 4.350 0.000 0.000 0.293 197 T C -0.748 174.081 174.700 0.215 0.000 1.084 197 T CA -0.878 61.321 62.100 0.165 0.000 1.008 197 T CB 1.847 70.796 68.868 0.135 0.000 1.170 197 T HN 0.472 nan 8.240 nan 0.000 0.509 198 E N 1.545 121.860 120.200 0.192 0.000 2.263 198 E HA 0.500 4.850 4.350 0.000 0.000 0.268 198 E C -2.906 173.763 176.600 0.115 0.000 0.884 198 E CA -2.460 54.016 56.400 0.127 0.000 0.766 198 E CB 2.176 31.964 29.700 0.147 0.000 1.196 198 E HN 0.385 nan 8.360 nan 0.000 0.416 199 P HA 0.011 nan 4.420 nan 0.000 0.271 199 P C -0.203 177.131 177.300 0.056 0.000 1.238 199 P CA 0.318 63.427 63.100 0.015 0.000 0.794 199 P CB 0.703 32.408 31.700 0.007 0.000 0.959 200 A N 1.412 124.196 122.820 -0.061 0.000 1.898 200 A HA 0.010 4.330 4.320 0.000 0.000 0.214 200 A C 2.266 179.741 177.584 -0.181 0.000 1.183 200 A CA 1.834 53.842 52.037 -0.048 0.000 0.622 200 A CB -1.801 17.193 19.000 -0.009 0.000 0.824 200 A HN 0.622 nan 8.150 nan 0.000 0.444 201 G N -1.430 107.174 108.800 -0.327 0.000 2.462 201 G HA2 -0.230 3.731 3.960 0.000 0.000 0.220 201 G HA3 -0.230 3.731 3.960 0.000 0.000 0.220 201 G C 1.268 175.821 174.900 -0.578 0.000 1.121 201 G CA 1.135 45.795 45.100 -0.734 0.000 0.758 201 G HN 0.576 nan 8.290 nan 0.000 0.559 202 Y N 0.819 121.022 120.300 -0.161 0.000 2.497 202 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 202 Y C 2.863 178.697 175.900 -0.111 0.000 1.137 202 Y CA 0.648 58.688 58.100 -0.100 0.000 1.285 202 Y CB -0.544 37.895 38.460 -0.034 0.000 0.991 202 Y HN 0.168 nan 8.280 nan 0.000 0.556 203 V N -2.441 117.455 119.914 -0.031 0.000 2.720 203 V HA -0.228 3.892 4.120 0.000 0.000 0.256 203 V C 1.821 177.853 176.094 -0.104 0.000 1.082 203 V CA 1.387 63.658 62.300 -0.048 0.000 1.101 203 V CB -0.935 30.846 31.823 -0.071 0.000 0.693 203 V HN 0.430 nan 8.190 nan 0.000 0.479 204 L N -0.153 120.956 121.223 -0.190 0.000 2.093 204 L HA -0.084 4.256 4.340 0.000 0.000 0.208 204 L C 2.690 179.505 176.870 -0.092 0.000 1.085 204 L CA 1.957 56.689 54.840 -0.180 0.000 0.755 204 L CB -0.570 41.334 42.059 -0.260 0.000 0.904 204 L HN 0.336 nan 8.230 nan 0.000 0.435 205 K N 0.687 121.058 120.400 -0.048 0.000 2.062 205 K HA -0.063 4.257 4.320 0.000 0.000 0.205 205 K C 2.073 178.670 176.600 -0.005 0.000 1.051 205 K CA 1.440 57.721 56.287 -0.010 0.000 0.941 205 K CB -0.337 32.191 32.500 0.047 0.000 0.719 205 K HN 0.171 nan 8.250 nan 0.000 0.440 206 A N 0.714 123.542 122.820 0.012 0.000 1.883 206 A HA -0.112 4.209 4.320 0.000 0.000 0.217 206 A C 2.397 179.985 177.584 0.006 0.000 1.186 206 A CA 2.263 54.315 52.037 0.025 0.000 0.624 206 A CB -1.198 17.841 19.000 0.066 0.000 0.822 206 A HN 0.430 nan 8.150 nan 0.000 0.444 207 A N -0.088 122.719 122.820 -0.021 0.000 1.877 207 A HA -0.221 4.100 4.320 0.000 0.000 0.216 207 A C 2.002 179.559 177.584 -0.046 0.000 1.186 207 A CA 2.161 54.172 52.037 -0.043 0.000 0.620 207 A CB -0.748 18.192 19.000 -0.101 0.000 0.822 207 A HN 0.580 nan 8.150 nan 0.000 0.443 208 N N -0.427 118.243 118.700 -0.049 0.000 2.166 208 N HA -0.128 4.612 4.740 0.000 0.000 0.186 208 N C 1.678 177.165 175.510 -0.038 0.000 1.019 208 N CA 1.524 54.546 53.050 -0.046 0.000 0.856 208 N CB -0.123 38.331 38.487 -0.055 0.000 0.993 208 N HN 0.405 nan 8.380 nan 0.000 0.426 209 E N 0.129 120.311 120.200 -0.031 0.000 2.072 209 E HA -0.018 4.332 4.350 0.000 0.000 0.190 209 E C 1.920 178.498 176.600 -0.037 0.000 0.982 209 E CA 0.865 57.248 56.400 -0.028 0.000 0.803 209 E CB -0.557 29.132 29.700 -0.020 0.000 0.755 209 E HN 0.425 nan 8.360 nan 0.000 0.453 210 A N 1.484 124.280 122.820 -0.040 0.000 1.908 210 A HA -0.255 4.065 4.320 0.000 0.000 0.218 210 A C 2.155 179.711 177.584 -0.047 0.000 1.181 210 A CA 1.929 53.933 52.037 -0.056 0.000 0.627 210 A CB -0.544 18.428 19.000 -0.047 0.000 0.818 210 A HN 0.307 nan 8.150 nan 0.000 0.445 211 E N -0.183 119.994 120.200 -0.038 0.000 2.106 211 E HA -0.195 4.155 4.350 0.000 0.000 0.192 211 E C 1.926 178.507 176.600 -0.031 0.000 0.984 211 E CA 1.300 57.680 56.400 -0.033 0.000 0.806 211 E CB -0.097 29.584 29.700 -0.031 0.000 0.750 211 E HN 0.622 nan 8.360 nan 0.000 0.458 212 K N -0.206 120.175 120.400 -0.031 0.000 2.147 212 K HA -0.054 4.266 4.320 0.000 0.000 0.205 212 K C 2.050 178.634 176.600 -0.028 0.000 1.049 212 K CA 1.371 57.642 56.287 -0.026 0.000 0.936 212 K CB 0.083 32.569 32.500 -0.024 0.000 0.722 212 K HN -0.013 nan 8.250 nan 0.000 0.446 213 S N -0.328 115.351 115.700 -0.036 0.000 2.503 213 S HA 0.193 4.663 4.470 0.000 0.000 0.217 213 S C 0.222 174.797 174.600 -0.042 0.000 0.999 213 S CA -0.011 58.165 58.200 -0.039 0.000 0.914 213 S CB 0.694 63.864 63.200 -0.049 0.000 0.782 213 S HN 0.337 nan 8.310 nan 0.000 0.520 214 A N 1.363 124.157 122.820 -0.042 0.000 2.609 214 A HA 0.667 4.987 4.320 0.000 0.000 0.291 214 A C -1.601 175.963 177.584 -0.033 0.000 1.096 214 A CA -0.890 51.122 52.037 -0.043 0.000 0.684 214 A CB 0.830 19.795 19.000 -0.059 0.000 1.282 214 A HN 0.113 nan 8.150 nan 0.000 0.412 215 N N 1.206 119.889 118.700 -0.028 0.000 2.645 215 N HA 0.483 5.223 4.740 0.000 0.000 0.233 215 N C -0.644 174.855 175.510 -0.019 0.000 1.058 215 N CA 0.112 53.149 53.050 -0.021 0.000 0.942 215 N CB 0.260 38.737 38.487 -0.017 0.000 1.210 215 N HN 0.651 nan 8.380 nan 0.000 0.512 216 I N -2.308 118.252 120.570 -0.017 0.000 3.445 216 I HA 0.626 4.796 4.170 0.000 0.000 0.303 216 I C 0.097 176.211 176.117 -0.006 0.000 1.129 216 I CA -0.866 60.427 61.300 -0.011 0.000 0.989 216 I CB 1.243 39.235 38.000 -0.012 0.000 1.314 216 I HN -0.110 nan 8.210 nan 0.000 0.488 217 T N 3.149 117.703 114.554 0.001 0.000 2.792 217 T HA 0.582 4.932 4.350 0.000 0.000 0.280 217 T C -0.321 174.381 174.700 0.003 0.000 0.990 217 T CA -0.195 61.907 62.100 0.004 0.000 0.960 217 T CB 0.896 69.768 68.868 0.006 0.000 0.939 217 T HN 0.333 nan 8.240 nan 0.000 0.439 218 I N 4.895 125.464 120.570 -0.001 0.000 2.452 218 I HA 0.138 4.308 4.170 0.000 0.000 0.287 218 I C 0.865 176.983 176.117 0.002 0.000 1.079 218 I CA -0.339 60.946 61.300 -0.025 0.000 1.387 218 I CB 0.408 38.375 38.000 -0.055 0.000 1.404 218 I HN 0.598 nan 8.210 nan 0.000 0.522 219 I N 3.610 124.171 120.570 -0.015 0.000 2.729 219 I HA 0.158 4.328 4.170 0.000 0.000 0.256 219 I C 0.550 176.693 176.117 0.042 0.000 1.115 219 I CA 0.887 62.200 61.300 0.021 0.000 1.446 219 I CB -0.311 37.694 38.000 0.007 0.000 1.176 219 I HN 0.507 nan 8.210 nan 0.000 0.446 220 D N -1.003 119.358 120.400 -0.065 0.000 2.717 220 D HA 0.483 5.123 4.640 0.000 0.000 0.223 220 D C -1.364 174.737 176.300 -0.331 0.000 1.240 220 D CA -0.081 53.862 54.000 -0.095 0.000 0.801 220 D CB 2.638 43.466 40.800 0.047 0.000 1.556 220 D HN -0.255 nan 8.370 nan 0.000 0.462 221 V N 2.946 122.533 119.914 -0.545 0.000 2.439 221 V HA 0.324 4.444 4.120 0.000 0.000 0.277 221 V C -0.390 175.635 176.094 -0.115 0.000 1.008 221 V CA -0.935 61.115 62.300 -0.416 0.000 0.846 221 V CB 1.379 32.810 31.823 -0.653 0.000 1.031 221 V HN 0.483 nan 8.190 nan 0.000 0.441 222 K N 3.433 123.807 120.400 -0.043 0.000 2.263 222 K HA 0.625 4.945 4.320 0.000 0.000 0.282 222 K C 0.757 177.327 176.600 -0.049 0.000 1.089 222 K CA 0.113 56.412 56.287 0.020 0.000 0.907 222 K CB 1.324 33.854 32.500 0.051 0.000 1.148 222 K HN 0.728 nan 8.250 nan 0.000 0.470 223 A N 4.324 127.080 122.820 -0.106 0.000 2.252 223 A HA 0.109 4.429 4.320 0.000 0.000 0.213 223 A C 0.537 178.082 177.584 -0.064 0.000 1.188 223 A CA 0.109 51.958 52.037 -0.314 0.000 0.863 223 A CB 0.119 18.585 19.000 -0.889 0.000 0.893 223 A HN 0.532 nan 8.150 nan 0.000 0.495 224 V N -2.860 117.141 119.914 0.145 0.000 2.863 224 V HA 0.817 4.937 4.120 0.000 0.000 0.307 224 V C 0.530 176.754 176.094 0.216 0.000 1.061 224 V CA -0.100 62.373 62.300 0.289 0.000 1.024 224 V CB 0.367 32.353 31.823 0.273 0.000 1.049 224 V HN 1.783 nan 8.190 nan 0.000 0.471 225 G N 2.059 111.021 108.800 0.270 0.000 2.610 225 G HA2 0.268 4.228 3.960 0.000 0.000 0.304 225 G HA3 0.268 4.228 3.960 0.000 0.000 0.304 225 G C 0.526 175.586 174.900 0.267 0.000 1.309 225 G CA -0.074 45.169 45.100 0.239 0.000 0.906 225 G HN 1.936 nan 8.290 nan 0.000 0.521 226 A N -0.967 121.917 122.820 0.107 0.000 2.016 226 A HA 0.584 4.904 4.320 0.000 0.000 0.217 226 A C 0.680 177.914 177.584 -0.584 0.000 1.162 226 A CA 1.546 53.420 52.037 -0.271 0.000 0.662 226 A CB -0.132 18.476 19.000 -0.654 0.000 0.812 226 A HN 1.044 nan 8.150 nan 0.000 0.450 227 F N -0.513 119.504 119.950 0.111 0.000 2.493 227 F HA 0.589 5.116 4.527 0.000 0.000 0.329 227 F C 0.690 176.514 175.800 0.040 0.000 1.126 227 F CA -1.073 56.966 58.000 0.065 0.000 0.937 227 F CB 1.494 40.525 39.000 0.050 0.000 1.146 227 F HN 0.056 nan 8.300 nan 0.000 0.442 228 G N 2.713 111.615 108.800 0.169 0.000 2.377 228 G HA2 0.697 4.657 3.960 0.000 0.000 0.299 228 G HA3 0.697 4.657 3.960 0.000 0.000 0.299 228 G C -0.734 174.205 174.900 0.064 0.000 1.150 228 G CA -0.797 44.344 45.100 0.068 0.000 0.847 228 G HN 0.598 nan 8.290 nan 0.000 0.501 229 R N 0.973 121.482 120.500 0.016 0.000 2.532 229 R HA 0.382 4.722 4.340 0.000 0.000 0.297 229 R C -1.545 174.721 176.300 -0.057 0.000 0.984 229 R CA -0.875 55.218 56.100 -0.013 0.000 0.884 229 R CB 2.357 32.652 30.300 -0.008 0.000 1.182 229 R HN 0.403 nan 8.270 nan 0.000 0.442 230 L N 1.628 122.806 121.223 -0.075 0.000 2.322 230 L HA 0.521 4.861 4.340 0.000 0.000 0.281 230 L C -0.918 175.891 176.870 -0.103 0.000 1.014 230 L CA 0.190 54.978 54.840 -0.087 0.000 0.815 230 L CB 2.231 44.273 42.059 -0.028 0.000 1.247 230 L HN 0.545 nan 8.230 nan 0.000 0.421 231 T N 6.521 121.027 114.554 -0.079 0.000 2.864 231 T HA 0.615 4.965 4.350 0.000 0.000 0.299 231 T C -0.457 174.239 174.700 -0.006 0.000 1.011 231 T CA -0.316 61.755 62.100 -0.049 0.000 0.975 231 T CB 0.599 69.442 68.868 -0.043 0.000 0.962 231 T HN 0.448 nan 8.240 nan 0.000 0.448 232 L N 2.132 123.396 121.223 0.068 0.000 2.333 232 L HA 0.991 5.331 4.340 0.000 0.000 0.269 232 L C 0.025 176.937 176.870 0.071 0.000 1.010 232 L CA -1.168 53.718 54.840 0.077 0.000 0.818 232 L CB 1.791 43.929 42.059 0.132 0.000 1.306 232 L HN 0.712 nan 8.230 nan 0.000 0.430 233 A N 0.502 123.344 122.820 0.037 0.000 2.569 233 A HA 1.020 5.340 4.320 0.000 0.000 0.290 233 A C -0.352 177.239 177.584 0.013 0.000 1.136 233 A CA 0.039 52.090 52.037 0.024 0.000 0.710 233 A CB 1.955 20.956 19.000 0.003 0.000 1.303 233 A HN 0.974 nan 8.150 nan 0.000 0.413 234 G N -0.265 108.539 108.800 0.007 0.000 2.356 234 G HA2 0.337 4.297 3.960 0.000 0.000 0.266 234 G HA3 0.337 4.297 3.960 0.000 0.000 0.266 234 G C -1.311 173.589 174.900 -0.001 0.000 1.312 234 G CA -0.756 44.345 45.100 0.001 0.000 0.922 234 G HN 0.742 nan 8.290 nan 0.000 0.480 235 K N 0.551 120.949 120.400 -0.004 0.000 2.295 235 K HA 0.255 4.575 4.320 0.000 0.000 0.270 235 K C 1.290 177.887 176.600 -0.006 0.000 1.011 235 K CA 0.250 56.534 56.287 -0.005 0.000 0.953 235 K CB 1.753 34.249 32.500 -0.007 0.000 0.956 235 K HN 0.684 nan 8.250 nan 0.000 0.477 236 E N 2.140 122.338 120.200 -0.004 0.000 2.086 236 E HA -0.270 4.080 4.350 0.000 0.000 0.205 236 E C 1.821 178.413 176.600 -0.013 0.000 1.027 236 E CA 2.013 58.411 56.400 -0.003 0.000 0.830 236 E CB -0.175 29.525 29.700 -0.001 0.000 0.751 236 E HN 0.883 nan 8.360 nan 0.000 0.456 237 G N 0.616 109.406 108.800 -0.016 0.000 2.440 237 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 237 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 237 G C 1.225 176.104 174.900 -0.034 0.000 1.154 237 G CA 1.100 46.185 45.100 -0.024 0.000 0.767 237 G HN 0.286 nan 8.290 nan 0.000 0.552 238 D N 0.322 120.704 120.400 -0.030 0.000 2.097 238 D HA -0.094 4.546 4.640 0.000 0.000 0.195 238 D C 2.776 179.044 176.300 -0.053 0.000 0.989 238 D CA 0.895 54.872 54.000 -0.038 0.000 0.827 238 D CB -0.493 40.290 40.800 -0.027 0.000 0.966 238 D HN 0.199 nan 8.370 nan 0.000 0.456 239 V N 1.271 121.160 119.914 -0.041 0.000 2.407 239 V HA -0.219 3.902 4.120 0.000 0.000 0.248 239 V C 2.234 178.262 176.094 -0.110 0.000 1.055 239 V CA 1.633 63.905 62.300 -0.047 0.000 1.049 239 V CB -0.449 31.379 31.823 0.008 0.000 0.662 239 V HN 0.175 nan 8.190 nan 0.000 0.455 240 E N -0.361 119.786 120.200 -0.088 0.000 2.107 240 E HA -0.211 4.139 4.350 0.000 0.000 0.191 240 E C 2.242 178.753 176.600 -0.149 0.000 0.982 240 E CA 1.012 57.343 56.400 -0.115 0.000 0.809 240 E CB -0.060 29.602 29.700 -0.065 0.000 0.756 240 E HN 0.656 nan 8.360 nan 0.000 0.459 241 E N 0.570 120.701 120.200 -0.115 0.000 2.058 241 E HA -0.227 4.124 4.350 0.000 0.000 0.194 241 E C 2.017 178.521 176.600 -0.160 0.000 0.997 241 E CA 1.134 57.467 56.400 -0.112 0.000 0.801 241 E CB -0.055 29.598 29.700 -0.077 0.000 0.746 241 E HN 0.240 nan 8.360 nan 0.000 0.450 242 A N 0.862 123.572 122.820 -0.183 0.000 1.933 242 A HA -0.098 4.222 4.320 0.000 0.000 0.218 242 A C 2.322 179.649 177.584 -0.429 0.000 1.175 242 A CA 1.696 53.598 52.037 -0.225 0.000 0.628 242 A CB -0.656 18.244 19.000 -0.167 0.000 0.814 242 A HN 0.393 nan 8.150 nan 0.000 0.444 243 A N -0.050 122.379 122.820 -0.653 0.000 1.877 243 A HA 0.169 4.489 4.320 0.000 0.000 0.216 243 A C 2.508 179.741 177.584 -0.584 0.000 1.186 243 A CA 2.037 53.344 52.037 -1.216 0.000 0.620 243 A CB -1.031 17.350 19.000 -1.032 0.000 0.822 243 A HN 1.052 nan 8.150 nan 0.000 0.443 244 A N -0.284 122.341 122.820 -0.325 0.000 1.933 244 A HA 0.170 4.490 4.320 0.000 0.000 0.218 244 A C 2.449 179.949 177.584 -0.140 0.000 1.175 244 A CA 2.073 54.003 52.037 -0.179 0.000 0.628 244 A CB -0.852 18.074 19.000 -0.125 0.000 0.814 244 A HN 1.017 nan 8.150 nan 0.000 0.444 245 A N -0.354 122.375 122.820 -0.152 0.000 1.930 245 A HA 0.303 4.623 4.320 0.000 0.000 0.215 245 A C 2.472 180.008 177.584 -0.080 0.000 1.176 245 A CA 1.644 53.623 52.037 -0.097 0.000 0.632 245 A CB -0.909 18.038 19.000 -0.088 0.000 0.819 245 A HN 0.954 nan 8.150 nan 0.000 0.445 246 A N 0.499 123.249 122.820 -0.117 0.000 1.865 246 A HA -0.105 4.215 4.320 0.000 0.000 0.217 246 A C 1.964 179.558 177.584 0.017 0.000 1.191 246 A CA 1.773 53.793 52.037 -0.028 0.000 0.623 246 A CB -0.566 18.449 19.000 0.024 0.000 0.826 246 A HN 0.391 nan 8.150 nan 0.000 0.444 247 I N -0.283 120.285 120.570 -0.004 0.000 2.208 247 I HA -0.214 3.957 4.170 0.000 0.000 0.245 247 I C 2.525 178.644 176.117 0.003 0.000 1.097 247 I CA 1.441 62.755 61.300 0.025 0.000 1.363 247 I CB -1.507 36.498 38.000 0.009 0.000 1.051 247 I HN 0.351 nan 8.210 nan 0.000 0.413 248 R N 0.587 121.077 120.500 -0.018 0.000 2.096 248 R HA -0.186 4.154 4.340 0.000 0.000 0.240 248 R C 2.368 178.667 176.300 -0.001 0.000 1.139 248 R CA 1.846 57.939 56.100 -0.011 0.000 0.952 248 R CB -0.399 29.890 30.300 -0.019 0.000 0.854 248 R HN 0.410 nan 8.270 nan 0.000 0.436 249 A N 1.149 123.969 122.820 -0.000 0.000 1.908 249 A HA -0.161 4.159 4.320 0.000 0.000 0.218 249 A C 2.056 179.645 177.584 0.009 0.000 1.181 249 A CA 1.253 53.294 52.037 0.008 0.000 0.627 249 A CB -0.374 18.632 19.000 0.010 0.000 0.818 249 A HN 0.135 nan 8.150 nan 0.000 0.445 250 I N 0.388 120.965 120.570 0.011 0.000 2.252 250 I HA -0.165 4.005 4.170 0.000 0.000 0.245 250 I C 1.749 177.848 176.117 -0.030 0.000 1.102 250 I CA 1.483 62.778 61.300 -0.008 0.000 1.385 250 I CB -1.544 36.466 38.000 0.016 0.000 1.064 250 I HN 0.268 nan 8.210 nan 0.000 0.414 251 D N 0.408 120.802 120.400 -0.009 0.000 2.144 251 D HA -0.228 4.412 4.640 0.000 0.000 0.199 251 D C 2.131 178.431 176.300 0.001 0.000 0.984 251 D CA 0.981 54.977 54.000 -0.007 0.000 0.834 251 D CB -0.239 40.561 40.800 -0.000 0.000 0.955 251 D HN 0.408 nan 8.370 nan 0.000 0.465 252 Q N 0.049 119.855 119.800 0.010 0.000 2.096 252 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 252 Q C 2.237 178.264 176.000 0.045 0.000 0.982 252 Q CA 1.085 56.909 55.803 0.035 0.000 0.850 252 Q CB -0.061 28.697 28.738 0.033 0.000 0.901 252 Q HN 0.314 nan 8.270 nan 0.000 0.422 253 I N -0.149 120.413 120.570 -0.013 0.000 2.353 253 I HA -0.208 3.962 4.170 0.000 0.000 0.248 253 I C 2.378 178.469 176.117 -0.043 0.000 1.119 253 I CA 0.602 61.868 61.300 -0.056 0.000 1.417 253 I CB -0.185 37.717 38.000 -0.164 0.000 1.078 253 I HN 0.113 nan 8.210 nan 0.000 0.421 254 S N 1.030 116.690 115.700 -0.066 0.000 2.374 254 S HA -0.155 4.315 4.470 0.000 0.000 0.227 254 S C 1.553 176.160 174.600 0.013 0.000 1.037 254 S CA 1.446 59.619 58.200 -0.044 0.000 1.024 254 S CB -0.257 62.918 63.200 -0.041 0.000 0.861 254 S HN 0.448 nan 8.310 nan 0.000 0.456 255 N N -0.228 118.497 118.700 0.042 0.000 2.336 255 N HA 0.159 4.900 4.740 0.000 0.000 0.189 255 N C 0.084 175.647 175.510 0.088 0.000 1.113 255 N CA -0.006 53.073 53.050 0.049 0.000 0.858 255 N CB -0.027 38.482 38.487 0.037 0.000 0.970 255 N HN 0.429 nan 8.380 nan 0.000 0.471 256 Y N 0.000 120.290 120.300 -0.017 0.000 2.660 256 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 256 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 256 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758