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_F 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 0.018 0.000 1.003 53 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 53 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 54 I N 1.273 121.853 120.570 0.017 0.000 2.618 54 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 54 I C 0.769 176.898 176.117 0.020 0.000 1.146 54 I CA 0.729 62.041 61.300 0.019 0.000 1.425 54 I CB 0.524 38.532 38.000 0.014 0.000 1.383 54 I HN 0.040 nan 8.210 nan 0.000 0.562 55 E N 5.204 125.420 120.200 0.027 0.000 2.277 55 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 55 E C -1.187 175.431 176.600 0.029 0.000 0.901 55 E CA -1.180 55.236 56.400 0.027 0.000 0.782 55 E CB 2.884 32.602 29.700 0.030 0.000 1.228 55 E HN 0.277 nan 8.360 nan 0.000 0.424 56 L N 2.487 123.729 121.223 0.032 0.000 2.281 56 L HA 0.227 4.567 4.340 -0.000 0.000 0.285 56 L C 1.125 178.018 176.870 0.037 0.000 1.074 56 L CA 0.504 55.369 54.840 0.042 0.000 0.817 56 L CB 0.611 42.706 42.059 0.059 0.000 1.168 56 L HN 0.547 nan 8.230 nan 0.000 0.434 57 R N 2.092 122.601 120.500 0.014 0.000 2.103 57 R HA 0.245 4.585 4.340 -0.000 0.000 0.212 57 R C -0.339 175.974 176.300 0.023 0.000 1.107 57 R CA 0.624 56.712 56.100 -0.020 0.000 1.025 57 R CB 0.461 30.680 30.300 -0.136 0.000 0.929 57 R HN 0.690 nan 8.270 nan 0.000 0.456 58 T N -0.409 114.152 114.554 0.010 0.000 2.933 58 T HA 0.353 4.703 4.350 -0.000 0.000 0.305 58 T C -2.034 172.729 174.700 0.106 0.000 1.092 58 T CA -0.424 61.670 62.100 -0.009 0.000 1.008 58 T CB 1.931 70.674 68.868 -0.208 0.000 1.102 58 T HN 0.189 nan 8.240 nan 0.000 0.469 59 Y N 1.933 122.240 120.300 0.011 0.000 2.362 59 Y HA 0.602 5.152 4.550 -0.000 0.000 0.326 59 Y C -1.821 174.142 175.900 0.105 0.000 1.083 59 Y CA -0.736 57.404 58.100 0.067 0.000 1.073 59 Y CB 1.247 39.755 38.460 0.079 0.000 1.211 59 Y HN 0.470 nan 8.280 nan 0.000 0.433 60 V N 7.581 127.473 119.914 -0.037 0.000 2.524 60 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 60 V C -1.151 174.962 176.094 0.032 0.000 1.035 60 V CA -0.784 61.569 62.300 0.089 0.000 0.867 60 V CB 1.413 33.237 31.823 0.002 0.000 1.004 60 V HN 0.657 nan 8.190 nan 0.000 0.426 61 F N 6.170 126.126 119.950 0.009 0.000 2.436 61 F HA 0.773 5.300 4.527 -0.000 0.000 0.340 61 F C -0.718 175.109 175.800 0.045 0.000 1.113 61 F CA -0.771 57.231 58.000 0.004 0.000 1.022 61 F CB 1.185 40.248 39.000 0.104 0.000 1.128 61 F HN 0.343 nan 8.300 nan 0.000 0.466 62 L N 6.719 127.464 121.223 -0.797 0.000 2.325 62 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 62 L C 0.375 176.677 176.870 -0.947 0.000 1.004 62 L CA -0.834 53.640 54.840 -0.609 0.000 0.823 62 L CB 1.616 43.515 42.059 -0.267 0.000 1.236 62 L HN 0.675 nan 8.230 nan 0.000 0.415 63 D N 0.449 120.470 120.400 -0.631 0.000 2.117 63 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 63 D C 0.651 176.854 176.300 -0.161 0.000 0.982 63 D CA 0.765 54.564 54.000 -0.335 0.000 0.828 63 D CB 0.268 41.068 40.800 -0.001 0.000 0.967 63 D HN 0.295 nan 8.370 nan 0.000 0.464 64 S N -0.828 114.795 115.700 -0.129 0.000 2.689 64 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 64 S C -0.936 173.626 174.600 -0.064 0.000 1.176 64 S CA -0.831 57.331 58.200 -0.062 0.000 1.014 64 S CB 0.269 63.455 63.200 -0.023 0.000 1.071 64 S HN 0.198 nan 8.310 nan 0.000 0.478 65 L N 4.858 126.047 121.223 -0.057 0.000 2.477 65 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 65 L C 0.752 177.597 176.870 -0.042 0.000 1.157 65 L CA -0.368 54.441 54.840 -0.053 0.000 0.889 65 L CB 0.387 42.409 42.059 -0.062 0.000 1.158 65 L HN 0.581 nan 8.230 nan 0.000 0.473 66 Q N 4.876 124.654 119.800 -0.036 0.000 2.454 66 Q HA 0.093 4.433 4.340 -0.000 0.000 0.247 66 Q C -1.456 174.529 176.000 -0.024 0.000 1.028 66 Q CA -1.688 54.099 55.803 -0.028 0.000 0.910 66 Q CB 0.282 29.005 28.738 -0.026 0.000 1.276 66 Q HN 0.328 nan 8.270 nan 0.000 0.489 67 P HA -0.177 nan 4.420 nan 0.000 0.215 67 P C 1.004 178.300 177.300 -0.007 0.000 1.157 67 P CA 1.633 64.723 63.100 -0.017 0.000 0.874 67 P CB 0.293 31.985 31.700 -0.014 0.000 0.790 68 Q N -1.327 118.473 119.800 -0.000 0.000 2.123 68 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 68 Q C 2.095 178.121 176.000 0.042 0.000 0.966 68 Q CA 0.839 56.654 55.803 0.019 0.000 0.845 68 Q CB -0.740 28.006 28.738 0.013 0.000 0.907 68 Q HN 0.149 nan 8.270 nan 0.000 0.439 69 L N 0.589 121.821 121.223 0.015 0.000 2.141 69 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 69 L C 2.073 178.973 176.870 0.051 0.000 1.094 69 L CA 1.777 56.632 54.840 0.026 0.000 0.763 69 L CB -0.559 41.487 42.059 -0.021 0.000 0.908 69 L HN 0.092 nan 8.230 nan 0.000 0.437 70 A N -0.696 122.124 122.820 -0.000 0.000 1.929 70 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 70 A C 2.432 179.995 177.584 -0.034 0.000 1.176 70 A CA 1.381 53.391 52.037 -0.046 0.000 0.628 70 A CB -0.957 17.998 19.000 -0.076 0.000 0.816 70 A HN 0.521 nan 8.150 nan 0.000 0.444 71 A N -1.199 121.621 122.820 -0.000 0.000 1.898 71 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 71 A C 1.354 178.950 177.584 0.020 0.000 1.181 71 A CA 1.013 53.048 52.037 -0.002 0.000 0.620 71 A CB -0.691 18.315 19.000 0.010 0.000 0.819 71 A HN 0.629 nan 8.150 nan 0.000 0.442 75 T N 1.852 116.315 114.554 -0.151 0.000 2.777 75 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 75 T C 2.536 177.131 174.700 -0.176 0.000 1.040 75 T CA 2.407 64.398 62.100 -0.182 0.000 1.141 75 T CB -0.174 68.540 68.868 -0.257 0.000 0.868 75 T HN 0.787 nan 8.240 nan 0.000 0.444 76 V N -0.958 118.829 119.914 -0.212 0.000 3.506 76 V HA 0.286 4.406 4.120 -0.000 0.000 0.263 76 V C 0.876 176.969 176.094 -0.002 0.000 1.203 76 V CA -0.278 61.945 62.300 -0.128 0.000 1.133 76 V CB -0.427 31.298 31.823 -0.164 0.000 0.802 76 V HN 0.109 nan 8.190 nan 0.000 0.459 77 S N 2.064 117.787 115.700 0.039 0.000 2.533 77 S HA 0.327 4.797 4.470 -0.000 0.000 0.282 77 S C 0.985 175.626 174.600 0.068 0.000 1.304 77 S CA -0.330 57.937 58.200 0.113 0.000 1.063 77 S CB 0.658 63.982 63.200 0.205 0.000 0.881 77 S HN 0.515 nan 8.310 nan 0.000 0.493 78 R N 2.079 122.620 120.500 0.068 0.000 2.334 78 R HA 0.174 4.513 4.340 -0.000 0.000 0.216 78 R C 1.153 177.486 176.300 0.055 0.000 0.905 78 R CA 0.064 56.191 56.100 0.045 0.000 1.064 78 R CB -0.009 30.311 30.300 0.033 0.000 1.046 78 R HN 0.677 nan 8.270 nan 0.000 0.508 79 G N 0.313 109.165 108.800 0.087 0.000 3.341 79 G HA2 0.224 4.184 3.960 -0.000 0.000 0.177 79 G HA3 0.224 4.184 3.960 -0.000 0.000 0.177 79 G C -0.791 174.216 174.900 0.177 0.000 1.236 79 G CA -0.527 44.642 45.100 0.116 0.000 0.888 79 G HN 0.040 nan 8.290 nan 0.000 0.644 80 F N 0.895 120.897 119.950 0.087 0.000 2.459 80 F HA 0.506 5.033 4.527 0.000 0.000 0.346 80 F C 0.406 176.336 175.800 0.217 0.000 1.128 80 F CA -0.396 57.679 58.000 0.124 0.000 1.268 80 F CB 0.589 39.664 39.000 0.124 0.000 1.161 80 F HN 0.032 nan 8.300 nan 0.000 0.583 81 L N 6.490 127.522 121.223 -0.317 0.000 2.334 81 L HA 0.416 4.756 4.340 -0.000 0.000 0.277 81 L C -2.128 174.628 176.870 -0.191 0.000 1.075 81 L CA -1.991 52.740 54.840 -0.182 0.000 0.804 81 L CB 0.949 42.836 42.059 -0.287 0.000 1.174 81 L HN 0.481 nan 8.230 nan 0.000 0.438 82 P HA 0.441 nan 4.420 nan 0.000 0.278 82 P C -0.965 176.155 177.300 -0.299 0.000 1.258 82 P CA -0.434 62.299 63.100 -0.612 0.000 0.811 82 P CB 1.244 32.269 31.700 -1.125 0.000 1.063 83 I N -3.976 116.470 120.570 -0.207 0.000 3.145 83 I HA 0.664 4.834 4.170 -0.000 0.000 0.313 83 I C -2.929 173.126 176.117 -0.104 0.000 1.122 83 I CA -3.563 57.659 61.300 -0.131 0.000 0.987 83 I CB 1.910 39.856 38.000 -0.089 0.000 1.236 83 I HN -0.004 nan 8.210 nan 0.000 0.453 84 P HA 0.190 nan 4.420 nan 0.000 0.265 84 P C 0.664 177.938 177.300 -0.044 0.000 1.193 84 P CA 1.222 64.290 63.100 -0.055 0.000 0.765 84 P CB 0.703 32.380 31.700 -0.039 0.000 0.823 85 G N 1.776 110.553 108.800 -0.038 0.000 2.241 85 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 85 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 85 G C 0.041 174.932 174.900 -0.015 0.000 0.998 85 G CA -0.232 44.854 45.100 -0.022 0.000 0.621 85 G HN 0.509 nan 8.290 nan 0.000 0.519 86 D N 1.401 121.784 120.400 -0.028 0.000 2.423 86 D HA 0.466 5.106 4.640 -0.000 0.000 0.238 86 D C 0.838 177.151 176.300 0.022 0.000 1.142 86 D CA 0.574 54.577 54.000 0.005 0.000 0.884 86 D CB 1.026 41.820 40.800 -0.010 0.000 1.199 86 D HN 0.213 nan 8.370 nan 0.000 0.438 87 S N 0.440 116.185 115.700 0.075 0.000 2.592 87 S HA 0.357 4.827 4.470 -0.000 0.000 0.271 87 S C -0.047 174.623 174.600 0.117 0.000 1.326 87 S CA -0.634 57.588 58.200 0.037 0.000 1.024 87 S CB 0.970 64.255 63.200 0.143 0.000 0.921 87 S HN 0.586 nan 8.310 nan 0.000 0.527 88 C N 3.995 123.303 119.300 0.014 0.000 2.686 88 C HA 0.781 5.241 4.460 -0.000 0.000 0.318 88 C C -1.397 173.626 174.990 0.055 0.000 1.160 88 C CA -0.780 58.329 59.018 0.152 0.000 1.396 88 C CB 0.516 28.404 27.740 0.247 0.000 1.924 88 C HN 0.800 nan 8.230 nan 0.000 0.471 89 L N 6.828 128.105 121.223 0.091 0.000 2.356 89 L HA 0.783 5.123 4.340 -0.000 0.000 0.277 89 L C -0.789 176.081 176.870 0.000 0.000 0.996 89 L CA -0.155 54.702 54.840 0.028 0.000 0.822 89 L CB 1.418 43.473 42.059 -0.008 0.000 1.256 89 L HN 0.907 nan 8.230 nan 0.000 0.413 93 V N -0.829 119.078 119.914 -0.012 0.000 3.001 93 V HA 0.955 5.075 4.120 -0.000 0.000 0.314 93 V C -0.421 175.724 176.094 0.085 0.000 1.099 93 V CA -0.676 61.636 62.300 0.021 0.000 0.989 93 V CB 1.931 33.755 31.823 0.001 0.000 1.040 93 V HN 0.734 nan 8.190 nan 0.000 0.434 94 S N 1.567 117.314 115.700 0.080 0.000 2.536 94 S HA 0.827 5.297 4.470 -0.000 0.000 0.298 94 S C -2.894 171.742 174.600 0.060 0.000 1.083 94 S CA -1.556 56.707 58.200 0.104 0.000 0.995 94 S CB 1.955 65.231 63.200 0.126 0.000 1.058 94 S HN 0.895 nan 8.310 nan 0.000 0.488 95 P HA 0.322 nan 4.420 nan 0.000 0.276 95 P C 0.761 178.090 177.300 0.048 0.000 1.261 95 P CA -0.073 63.060 63.100 0.055 0.000 0.800 95 P CB 0.044 31.765 31.700 0.034 0.000 1.066 99 V N 1.002 120.881 119.914 -0.059 0.000 2.594 99 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 99 V C 2.185 178.179 176.094 -0.167 0.000 1.069 99 V CA 2.713 64.926 62.300 -0.145 0.000 1.082 99 V CB -0.904 30.792 31.823 -0.211 0.000 0.680 99 V HN 0.671 nan 8.190 nan 0.000 0.469 100 H N -0.206 118.839 119.070 -0.042 0.000 2.357 100 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 100 H C 2.469 177.775 175.328 -0.037 0.000 1.082 100 H CA 2.015 58.039 56.048 -0.040 0.000 1.342 100 H CB -0.080 29.664 29.762 -0.030 0.000 1.389 100 H HN 0.386 nan 8.280 nan 0.000 0.511 101 R N 0.862 121.416 120.500 0.091 0.000 2.066 101 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 101 R C 2.332 178.633 176.300 0.002 0.000 1.131 101 R CA 1.185 57.306 56.100 0.036 0.000 0.955 101 R CB -0.207 30.108 30.300 0.025 0.000 0.851 101 R HN 0.022 nan 8.270 nan 0.000 0.432 102 V N 0.603 120.507 119.914 -0.017 0.000 2.332 102 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 102 V C 2.218 178.278 176.094 -0.056 0.000 1.055 102 V CA 2.358 64.633 62.300 -0.041 0.000 1.038 102 V CB -0.565 31.223 31.823 -0.059 0.000 0.651 102 V HN 0.496 nan 8.190 nan 0.000 0.450 103 T N -0.680 113.836 114.554 -0.064 0.000 2.737 103 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 103 T C 1.739 176.412 174.700 -0.044 0.000 1.038 103 T CA 1.809 63.864 62.100 -0.075 0.000 1.144 103 T CB -0.368 68.448 68.868 -0.087 0.000 0.866 103 T HN 0.591 nan 8.240 nan 0.000 0.434 104 D N 0.771 121.161 120.400 -0.017 0.000 2.117 104 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 104 D C 2.004 178.292 176.300 -0.020 0.000 0.987 104 D CA 0.890 54.884 54.000 -0.009 0.000 0.829 104 D CB -0.337 40.467 40.800 0.007 0.000 0.961 104 D HN 0.350 nan 8.370 nan 0.000 0.460 105 I N 0.483 121.039 120.570 -0.024 0.000 2.127 105 I HA -0.303 3.866 4.170 -0.000 0.000 0.241 105 I C 2.519 178.611 176.117 -0.041 0.000 1.075 105 I CA 1.232 62.514 61.300 -0.030 0.000 1.334 105 I CB -0.421 37.560 38.000 -0.032 0.000 1.040 105 I HN 0.060 nan 8.210 nan 0.000 0.405 106 A N 0.774 123.564 122.820 -0.051 0.000 1.892 106 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 106 A C 2.245 179.800 177.584 -0.048 0.000 1.188 106 A CA 1.744 53.746 52.037 -0.059 0.000 0.631 106 A CB -0.963 17.993 19.000 -0.074 0.000 0.822 106 A HN 0.446 nan 8.150 nan 0.000 0.447 107 L N -1.559 119.637 121.223 -0.045 0.000 2.313 107 L HA -0.042 4.297 4.340 -0.000 0.000 0.214 107 L C 2.198 179.051 176.870 -0.028 0.000 1.119 107 L CA 1.018 55.834 54.840 -0.041 0.000 0.809 107 L CB -0.167 41.866 42.059 -0.042 0.000 0.933 107 L HN 0.313 nan 8.230 nan 0.000 0.449 108 K N -0.171 120.216 120.400 -0.022 0.000 2.379 108 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 108 K C 2.021 178.620 176.600 -0.002 0.000 1.031 108 K CA 0.601 56.881 56.287 -0.013 0.000 1.037 108 K CB 0.192 32.686 32.500 -0.011 0.000 0.824 108 K HN 0.186 nan 8.250 nan 0.000 0.516 109 A N 1.182 123.999 122.820 -0.006 0.000 2.067 109 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 109 A C 1.056 178.694 177.584 0.089 0.000 1.156 109 A CA 1.146 53.194 52.037 0.018 0.000 0.683 109 A CB 0.009 18.974 19.000 -0.058 0.000 0.808 109 A HN 0.309 nan 8.150 nan 0.000 0.455 110 S N -2.663 113.060 115.700 0.038 0.000 2.694 110 S HA 0.265 4.735 4.470 -0.000 0.000 0.273 110 S C -0.573 174.006 174.600 -0.035 0.000 1.180 110 S CA -0.421 57.792 58.200 0.022 0.000 0.864 110 S CB 0.024 63.254 63.200 0.049 0.000 1.198 110 S HN 0.029 nan 8.310 nan 0.000 0.499 111 N N 1.015 119.660 118.700 -0.092 0.000 2.314 111 N HA 0.179 4.919 4.740 -0.000 0.000 0.200 111 N C 0.655 176.147 175.510 -0.030 0.000 1.135 111 N CA 0.484 53.488 53.050 -0.077 0.000 0.835 111 N CB -0.012 38.429 38.487 -0.077 0.000 0.989 111 N HN 0.677 nan 8.380 nan 0.000 0.478 112 V N -0.469 119.418 119.914 -0.045 0.000 2.999 112 V HA 0.211 4.331 4.120 -0.000 0.000 0.307 112 V C 0.592 176.677 176.094 -0.015 0.000 1.084 112 V CA -0.460 61.863 62.300 0.038 0.000 1.155 112 V CB 0.738 32.572 31.823 0.018 0.000 0.975 112 V HN -0.011 nan 8.190 nan 0.000 0.490 113 R N 2.317 122.809 120.500 -0.012 0.000 2.604 113 R HA 0.644 4.984 4.340 -0.000 0.000 0.287 113 R C -0.752 175.517 176.300 -0.051 0.000 0.970 113 R CA -1.133 54.891 56.100 -0.128 0.000 0.946 113 R CB 1.559 31.617 30.300 -0.403 0.000 1.127 113 R HN 0.831 nan 8.270 nan 0.000 0.473 114 L N 1.270 122.464 121.223 -0.049 0.000 2.265 114 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 114 L C 0.955 177.801 176.870 -0.039 0.000 1.058 114 L CA 0.527 55.312 54.840 -0.092 0.000 0.809 114 L CB 1.397 43.413 42.059 -0.072 0.000 1.179 114 L HN 0.830 nan 8.230 nan 0.000 0.429 115 G N 3.932 112.585 108.800 -0.245 0.000 2.576 115 G HA2 0.170 4.130 3.960 -0.000 0.000 0.210 115 G HA3 0.170 4.130 3.960 -0.000 0.000 0.210 115 G C 0.260 175.156 174.900 -0.007 0.000 1.143 115 G CA 0.120 45.165 45.100 -0.093 0.000 0.819 115 G HN 0.579 nan 8.290 nan 0.000 0.534 119 V N 5.330 125.187 119.914 -0.095 0.000 2.427 119 V HA 0.633 4.753 4.120 -0.000 0.000 0.286 119 V C 0.064 176.103 176.094 -0.092 0.000 1.034 119 V CA -0.419 61.827 62.300 -0.090 0.000 0.893 119 V CB 1.489 33.279 31.823 -0.056 0.000 0.982 119 V HN 0.749 nan 8.190 nan 0.000 0.452 120 E N 2.474 122.582 120.200 -0.153 0.000 2.440 120 E HA 0.504 4.854 4.350 -0.000 0.000 0.263 120 E C 0.464 176.944 176.600 -0.199 0.000 0.938 120 E CA -1.015 55.260 56.400 -0.207 0.000 0.831 120 E CB 1.442 30.921 29.700 -0.368 0.000 1.456 120 E HN 0.409 nan 8.360 nan 0.000 0.427 121 R N 1.028 121.412 120.500 -0.192 0.000 2.055 121 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 121 R C 1.800 178.025 176.300 -0.125 0.000 1.143 121 R CA 2.372 58.399 56.100 -0.121 0.000 0.945 121 R CB -1.139 29.112 30.300 -0.082 0.000 0.841 121 R HN 0.572 nan 8.270 nan 0.000 0.429 122 A N -0.338 122.364 122.820 -0.197 0.000 1.933 122 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 122 A C 0.450 178.065 177.584 0.052 0.000 1.175 122 A CA 1.476 53.469 52.037 -0.073 0.000 0.628 122 A CB -0.548 18.436 19.000 -0.026 0.000 0.814 122 A HN 0.521 nan 8.150 nan 0.000 0.444 123 F N -5.027 114.919 119.950 -0.006 0.000 2.779 123 F HA 0.697 5.224 4.527 -0.000 0.000 0.316 123 F C -0.218 175.560 175.800 -0.036 0.000 1.164 123 F CA -0.950 57.039 58.000 -0.019 0.000 0.924 123 F CB 0.631 39.623 39.000 -0.014 0.000 1.348 123 F HN 0.181 nan 8.300 nan 0.000 0.467 124 G N -0.095 108.846 108.800 0.235 0.000 2.660 124 G HA2 0.628 4.587 3.960 -0.000 0.000 0.294 124 G HA3 0.628 4.587 3.960 -0.000 0.000 0.294 124 G C -2.020 172.893 174.900 0.022 0.000 1.369 124 G CA -1.065 44.078 45.100 0.072 0.000 0.912 124 G HN 0.766 nan 8.290 nan 0.000 0.479 125 S N -0.967 114.662 115.700 -0.118 0.000 2.599 125 S HA 0.836 5.306 4.470 -0.000 0.000 0.294 125 S C -0.638 173.629 174.600 -0.554 0.000 1.094 125 S CA -0.658 57.309 58.200 -0.390 0.000 0.931 125 S CB 1.647 64.597 63.200 -0.417 0.000 1.093 125 S HN 1.101 nan 8.310 nan 0.000 0.488 126 L N -1.000 119.739 121.223 -0.807 0.000 2.465 126 L HA 1.053 5.393 4.340 -0.000 0.000 0.257 126 L C -1.283 175.112 176.870 -0.791 0.000 0.988 126 L CA -1.175 53.270 54.840 -0.657 0.000 0.827 126 L CB 1.750 43.571 42.059 -0.396 0.000 1.397 126 L HN 0.699 nan 8.230 nan 0.000 0.410 127 A N 3.012 125.507 122.820 -0.542 0.000 2.330 127 A HA 0.858 5.178 4.320 -0.000 0.000 0.313 127 A C -1.072 176.220 177.584 -0.487 0.000 1.124 127 A CA -0.510 51.297 52.037 -0.383 0.000 0.774 127 A CB 1.390 20.306 19.000 -0.141 0.000 1.198 127 A HN 0.714 nan 8.150 nan 0.000 0.465 128 L N 2.422 123.416 121.223 -0.380 0.000 2.341 128 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 128 L C -1.384 175.371 176.870 -0.191 0.000 1.005 128 L CA -0.682 53.977 54.840 -0.302 0.000 0.818 128 L CB 1.611 43.596 42.059 -0.124 0.000 1.259 128 L HN 0.693 nan 8.230 nan 0.000 0.418 129 Y N 1.691 122.059 120.300 0.114 0.000 2.446 129 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 129 Y C -0.101 175.915 175.900 0.194 0.000 0.984 129 Y CA -0.885 57.301 58.100 0.143 0.000 1.058 129 Y CB 1.485 40.043 38.460 0.164 0.000 1.220 129 Y HN 0.454 nan 8.280 nan 0.000 0.455 130 H N 1.753 120.966 119.070 0.239 0.000 3.068 130 H HA 0.199 4.755 4.556 -0.000 0.000 0.342 130 H C -0.070 175.336 175.328 0.130 0.000 1.284 130 H CA -0.661 55.480 56.048 0.157 0.000 1.181 130 H CB 2.259 32.084 29.762 0.106 0.000 1.898 130 H HN 0.753 nan 8.280 nan 0.000 0.540 131 K N 1.045 121.270 120.400 -0.293 0.000 2.283 131 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 131 K C -0.577 176.120 176.600 0.161 0.000 1.048 131 K CA 1.013 57.268 56.287 -0.052 0.000 0.948 131 K CB 0.286 32.707 32.500 -0.132 0.000 0.742 131 K HN 0.194 nan 8.250 nan 0.000 0.458 132 D N 1.878 122.549 120.400 0.452 0.000 2.280 132 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 132 D C 0.511 176.976 176.300 0.274 0.000 1.082 132 D CA -0.265 53.927 54.000 0.321 0.000 0.834 132 D CB 1.838 42.804 40.800 0.277 0.000 1.100 132 D HN 0.129 nan 8.370 nan 0.000 0.486 133 Q N 0.963 120.905 119.800 0.237 0.000 2.096 133 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 133 Q C 1.881 178.010 176.000 0.215 0.000 0.982 133 Q CA 1.634 57.624 55.803 0.312 0.000 0.850 133 Q CB -0.053 28.895 28.738 0.350 0.000 0.901 133 Q HN 0.504 nan 8.270 nan 0.000 0.422 134 S N -0.007 115.768 115.700 0.126 0.000 2.383 134 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 134 S C 2.043 176.677 174.600 0.056 0.000 1.026 134 S CA 1.420 59.658 58.200 0.063 0.000 0.981 134 S CB -0.577 62.639 63.200 0.028 0.000 0.818 134 S HN 0.224 nan 8.310 nan 0.000 0.472 135 T N 2.546 117.112 114.554 0.019 0.000 2.652 135 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 135 T C 1.917 176.638 174.700 0.035 0.000 1.039 135 T CA 1.638 63.700 62.100 -0.063 0.000 1.153 135 T CB -0.676 67.954 68.868 -0.396 0.000 0.863 135 T HN 0.293 nan 8.240 nan 0.000 0.428 136 V N 1.431 121.419 119.914 0.122 0.000 2.287 136 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 136 V C 2.500 178.675 176.094 0.136 0.000 1.053 136 V CA 1.544 63.950 62.300 0.178 0.000 1.027 136 V CB -0.684 31.338 31.823 0.331 0.000 0.646 136 V HN 0.420 nan 8.190 nan 0.000 0.447 137 L N -0.820 120.459 121.223 0.093 0.000 2.093 137 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 137 L C 2.585 179.476 176.870 0.035 0.000 1.085 137 L CA 1.763 56.584 54.840 -0.030 0.000 0.755 137 L CB -0.715 41.247 42.059 -0.162 0.000 0.904 137 L HN 0.429 nan 8.230 nan 0.000 0.435 138 H N -0.516 118.540 119.070 -0.023 0.000 2.353 138 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 138 H C 2.457 177.777 175.328 -0.012 0.000 1.090 138 H CA 1.836 57.871 56.048 -0.022 0.000 1.327 138 H CB 0.078 29.820 29.762 -0.034 0.000 1.383 138 H HN 0.108 nan 8.280 nan 0.000 0.508 139 S N -0.816 114.854 115.700 -0.050 0.000 2.368 139 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 139 S C 2.351 176.896 174.600 -0.091 0.000 1.030 139 S CA 0.988 59.131 58.200 -0.096 0.000 0.999 139 S CB -0.755 62.424 63.200 -0.035 0.000 0.844 139 S HN 0.743 nan 8.310 nan 0.000 0.459 140 G N 1.658 110.441 108.800 -0.027 0.000 2.418 140 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 140 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 140 G C 1.079 175.996 174.900 0.028 0.000 1.158 140 G CA 1.032 46.161 45.100 0.047 0.000 0.771 140 G HN 0.392 nan 8.290 nan 0.000 0.545 141 D N 0.272 120.646 120.400 -0.044 0.000 2.104 141 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 141 D C 2.781 179.003 176.300 -0.129 0.000 0.994 141 D CA 0.953 54.904 54.000 -0.081 0.000 0.830 141 D CB -0.478 40.264 40.800 -0.097 0.000 0.959 141 D HN 0.201 nan 8.370 nan 0.000 0.452 142 V N 0.706 120.476 119.914 -0.241 0.000 2.427 142 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 142 V C 2.655 178.688 176.094 -0.102 0.000 1.051 142 V CA 0.910 63.087 62.300 -0.204 0.000 1.048 142 V CB -0.341 31.314 31.823 -0.281 0.000 0.666 142 V HN 0.047 nan 8.190 nan 0.000 0.456 143 V N -0.202 119.666 119.914 -0.078 0.000 2.307 143 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 143 V C 2.291 178.374 176.094 -0.017 0.000 1.045 143 V CA 1.925 64.202 62.300 -0.039 0.000 1.024 143 V CB -0.458 31.348 31.823 -0.027 0.000 0.651 143 V HN 0.443 nan 8.190 nan 0.000 0.449 144 L N -0.340 120.882 121.223 -0.003 0.000 2.083 144 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 144 L C 2.344 179.205 176.870 -0.015 0.000 1.083 144 L CA 1.480 56.321 54.840 0.002 0.000 0.752 144 L CB -0.723 41.338 42.059 0.003 0.000 0.899 144 L HN 0.342 nan 8.230 nan 0.000 0.433 145 D N 0.279 120.662 120.400 -0.028 0.000 2.097 145 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 145 D C 2.280 178.568 176.300 -0.021 0.000 0.984 145 D CA 1.502 55.487 54.000 -0.026 0.000 0.826 145 D CB -0.103 40.677 40.800 -0.033 0.000 0.973 145 D HN 0.267 nan 8.370 nan 0.000 0.460 146 A N 1.238 124.043 122.820 -0.025 0.000 1.948 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 146 A C 2.206 179.783 177.584 -0.011 0.000 1.177 146 A CA 1.568 53.593 52.037 -0.019 0.000 0.636 146 A CB -0.826 18.160 19.000 -0.024 0.000 0.815 146 A HN 0.476 nan 8.150 nan 0.000 0.449 147 I N -4.611 115.954 120.570 -0.008 0.000 3.883 147 I HA 0.475 4.645 4.170 -0.000 0.000 0.326 147 I C 1.054 177.171 176.117 -0.001 0.000 1.283 147 I CA 0.516 61.814 61.300 -0.002 0.000 1.161 147 I CB -0.301 37.700 38.000 0.002 0.000 1.012 147 I HN 0.370 nan 8.210 nan 0.000 0.421 148 G N 1.882 110.680 108.800 -0.004 0.000 2.246 148 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 148 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 148 G C 0.043 174.941 174.900 -0.003 0.000 1.055 148 G CA 0.584 45.681 45.100 -0.004 0.000 0.851 148 G HN 0.637 nan 8.290 nan 0.000 0.500 149 S N -0.618 115.081 115.700 -0.003 0.000 2.823 149 S HA 0.908 5.378 4.470 -0.000 0.000 0.316 149 S C -0.339 174.252 174.600 -0.015 0.000 1.116 149 S CA 0.365 58.563 58.200 -0.002 0.000 0.911 149 S CB 1.572 64.778 63.200 0.010 0.000 1.276 149 S HN 1.139 nan 8.310 nan 0.000 0.565 150 E N -0.474 119.712 120.200 -0.024 0.000 2.401 150 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 150 E C 0.144 176.687 176.600 -0.095 0.000 1.039 150 E CA -0.918 55.446 56.400 -0.059 0.000 0.814 150 E CB 0.703 30.377 29.700 -0.044 0.000 1.275 150 E HN 0.211 nan 8.360 nan 0.000 0.448 151 V N 1.212 121.001 119.914 -0.208 0.000 2.277 151 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 151 V C 2.035 178.092 176.094 -0.062 0.000 1.067 151 V CA 2.425 64.546 62.300 -0.297 0.000 1.047 151 V CB -0.782 30.796 31.823 -0.408 0.000 0.649 151 V HN 0.645 nan 8.190 nan 0.000 0.447 152 R N -0.582 119.922 120.500 0.006 0.000 2.319 152 R HA 0.028 4.368 4.340 -0.000 0.000 0.204 152 R C 1.873 178.194 176.300 0.034 0.000 0.954 152 R CA 0.190 56.325 56.100 0.057 0.000 1.066 152 R CB -0.117 30.209 30.300 0.043 0.000 0.991 152 R HN 0.503 nan 8.270 nan 0.000 0.486 153 K N 1.219 121.632 120.400 0.021 0.000 2.426 153 K HA 0.004 4.324 4.320 -0.000 0.000 0.193 153 K C 0.526 177.156 176.600 0.049 0.000 1.028 153 K CA -0.024 56.279 56.287 0.027 0.000 1.047 153 K CB 0.281 32.791 32.500 0.016 0.000 0.821 153 K HN 0.197 nan 8.250 nan 0.000 0.513 154 R N 0.992 121.537 120.500 0.075 0.000 2.679 154 R HA 0.052 4.392 4.340 -0.000 0.000 0.268 154 R C -0.645 175.726 176.300 0.119 0.000 1.044 154 R CA 0.086 56.263 56.100 0.128 0.000 1.105 154 R CB -0.002 30.432 30.300 0.223 0.000 0.989 154 R HN -0.271 nan 8.270 nan 0.000 0.447 155 T N 2.785 117.414 114.554 0.126 0.000 2.888 155 T HA 0.023 4.373 4.350 -0.000 0.000 0.301 155 T C 0.186 174.938 174.700 0.087 0.000 1.001 155 T CA -0.108 62.047 62.100 0.093 0.000 1.147 155 T CB 0.536 69.445 68.868 0.067 0.000 0.931 155 T HN 0.427 nan 8.240 nan 0.000 0.541 156 K N 4.196 124.594 120.400 -0.004 0.000 2.368 156 K HA 0.164 4.484 4.320 -0.000 0.000 0.282 156 K C -2.356 174.147 176.600 -0.162 0.000 1.035 156 K CA -1.723 54.499 56.287 -0.108 0.000 0.973 156 K CB 0.262 32.729 32.500 -0.055 0.000 0.957 156 K HN 0.245 nan 8.250 nan 0.000 0.474 157 P HA -0.035 nan 4.420 nan 0.000 0.264 157 P C -1.192 176.050 177.300 -0.096 0.000 1.193 157 P CA -0.005 62.926 63.100 -0.281 0.000 0.763 157 P CB 1.093 32.527 31.700 -0.444 0.000 0.810 158 S N 2.293 117.987 115.700 -0.010 0.000 2.474 158 S HA 0.363 4.833 4.470 -0.000 0.000 0.321 158 S C -0.406 174.234 174.600 0.067 0.000 1.080 158 S CA -0.418 57.799 58.200 0.028 0.000 1.106 158 S CB -0.071 63.159 63.200 0.051 0.000 0.984 158 S HN 0.256 nan 8.310 nan 0.000 0.464 159 T N 3.858 118.447 114.554 0.058 0.000 2.729 159 T HA 0.211 4.561 4.350 -0.000 0.000 0.296 159 T C 1.383 176.148 174.700 0.108 0.000 0.928 159 T CA -0.326 61.824 62.100 0.084 0.000 1.045 159 T CB 1.005 69.909 68.868 0.060 0.000 0.902 159 T HN 0.745 nan 8.240 nan 0.000 0.500 160 S N 2.491 118.289 115.700 0.164 0.000 2.503 160 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 160 S C 0.201 174.987 174.600 0.310 0.000 1.003 160 S CA -0.599 57.725 58.200 0.206 0.000 0.910 160 S CB 0.451 63.783 63.200 0.220 0.000 0.790 160 S HN 0.767 nan 8.310 nan 0.000 0.514 161 W N 0.536 121.843 121.300 0.012 0.000 3.573 161 W HA 0.501 5.161 4.660 -0.000 0.000 0.306 161 W C -2.096 174.409 176.519 -0.023 0.000 1.227 161 W CA -0.413 56.925 57.345 -0.012 0.000 1.212 161 W CB 1.753 31.190 29.460 -0.038 0.000 1.331 161 W HN -0.032 nan 8.180 nan 0.000 0.524 162 T N 4.136 118.455 114.554 -0.393 0.000 3.293 162 T HA 0.360 4.709 4.350 -0.000 0.000 0.320 162 T C -1.295 173.264 174.700 -0.235 0.000 0.995 162 T CA -0.180 61.825 62.100 -0.159 0.000 1.041 162 T CB 0.916 69.790 68.868 0.011 0.000 1.058 162 T HN 0.537 nan 8.240 nan 0.000 0.453 163 E N 2.703 122.877 120.200 -0.044 0.000 2.407 163 E HA 0.648 4.998 4.350 -0.000 0.000 0.279 163 E C -1.944 174.784 176.600 0.214 0.000 1.012 163 E CA -0.992 55.441 56.400 0.055 0.000 0.800 163 E CB 1.382 31.080 29.700 -0.004 0.000 1.276 163 E HN 0.323 nan 8.360 nan 0.000 0.452 164 V N 2.913 122.943 119.914 0.193 0.000 2.459 164 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 164 V C -0.211 175.952 176.094 0.115 0.000 1.029 164 V CA -0.562 61.851 62.300 0.188 0.000 0.874 164 V CB 1.260 33.166 31.823 0.139 0.000 0.985 164 V HN 0.585 nan 8.190 nan 0.000 0.438 165 I N 3.612 124.240 120.570 0.097 0.000 2.436 165 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 165 I C -0.434 175.707 176.117 0.040 0.000 1.010 165 I CA -0.292 61.049 61.300 0.069 0.000 1.098 165 I CB 1.867 39.909 38.000 0.070 0.000 1.266 165 I HN 0.519 nan 8.210 nan 0.000 0.434 166 C N 4.753 124.075 119.300 0.036 0.000 2.365 166 C HA 0.646 5.106 4.460 -0.000 0.000 0.351 166 C C 0.995 175.995 174.990 0.016 0.000 1.240 166 C CA -0.278 58.754 59.018 0.023 0.000 2.062 166 C CB 0.673 28.426 27.740 0.023 0.000 2.387 166 C HN 1.003 nan 8.230 nan 0.000 0.537 167 A N 3.472 126.296 122.820 0.007 0.000 2.475 167 A HA -0.133 4.187 4.320 -0.000 0.000 0.295 167 A C 0.094 177.681 177.584 0.005 0.000 1.457 167 A CA 0.004 52.045 52.037 0.006 0.000 0.734 167 A CB -1.709 17.299 19.000 0.013 0.000 1.118 167 A HN 0.694 nan 8.150 nan 0.000 0.400 168 I N 1.790 122.346 120.570 -0.022 0.000 2.775 168 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 168 I C 1.628 177.747 176.117 0.004 0.000 1.203 168 I CA 1.483 62.754 61.300 -0.048 0.000 1.433 168 I CB 0.072 37.979 38.000 -0.155 0.000 1.354 168 I HN 0.830 nan 8.210 nan 0.000 0.579 169 T N 4.121 118.709 114.554 0.057 0.000 2.874 169 T HA 0.328 4.678 4.350 -0.000 0.000 0.281 169 T C -1.781 172.960 174.700 0.068 0.000 0.994 169 T CA -1.606 60.533 62.100 0.064 0.000 1.015 169 T CB 1.343 70.258 68.868 0.078 0.000 1.028 169 T HN 0.313 nan 8.240 nan 0.000 0.523 170 P HA -0.071 nan 4.420 nan 0.000 0.215 170 P C 0.890 178.222 177.300 0.055 0.000 1.153 170 P CA 1.071 64.195 63.100 0.041 0.000 0.853 170 P CB -0.015 31.701 31.700 0.028 0.000 0.788 171 D N -2.337 118.098 120.400 0.058 0.000 2.097 171 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 171 D C 1.931 178.285 176.300 0.090 0.000 0.989 171 D CA 1.197 55.227 54.000 0.050 0.000 0.827 171 D CB -1.067 39.748 40.800 0.024 0.000 0.966 171 D HN 0.356 nan 8.370 nan 0.000 0.456 172 H N -0.010 119.060 119.070 -0.001 0.000 2.319 172 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 172 H C 1.984 177.312 175.328 -0.000 0.000 1.092 172 H CA 1.389 57.436 56.048 -0.002 0.000 1.302 172 H CB 0.178 29.940 29.762 0.001 0.000 1.373 172 H HN 0.123 nan 8.280 nan 0.000 0.497 173 A N 0.060 122.960 122.820 0.133 0.000 1.883 173 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 173 A C 2.648 180.265 177.584 0.055 0.000 1.186 173 A CA 1.678 53.743 52.037 0.047 0.000 0.624 173 A CB -0.929 18.082 19.000 0.018 0.000 0.822 173 A HN 0.326 nan 8.150 nan 0.000 0.444 174 V N -0.247 119.701 119.914 0.055 0.000 2.287 174 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 174 V C 2.593 178.712 176.094 0.042 0.000 1.053 174 V CA 2.118 64.441 62.300 0.039 0.000 1.027 174 V CB -0.720 31.121 31.823 0.029 0.000 0.646 174 V HN 0.567 nan 8.190 nan 0.000 0.447 175 L N -0.885 120.372 121.223 0.056 0.000 2.017 175 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 175 L C 2.272 179.176 176.870 0.056 0.000 1.073 175 L CA 1.792 56.660 54.840 0.047 0.000 0.745 175 L CB -0.425 41.655 42.059 0.035 0.000 0.894 175 L HN 0.250 nan 8.230 nan 0.000 0.432 176 I N -0.269 120.353 120.570 0.086 0.000 2.127 176 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 176 I C 2.088 178.229 176.117 0.041 0.000 1.075 176 I CA 1.284 62.622 61.300 0.063 0.000 1.334 176 I CB -0.460 37.569 38.000 0.049 0.000 1.040 176 I HN 0.351 nan 8.210 nan 0.000 0.405 177 N N 0.585 119.307 118.700 0.035 0.000 2.364 177 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 177 N C 1.852 177.378 175.510 0.027 0.000 1.022 177 N CA 1.124 54.192 53.050 0.029 0.000 0.883 177 N CB -0.170 38.331 38.487 0.023 0.000 0.965 177 N HN 0.413 nan 8.380 nan 0.000 0.438 178 R N 0.081 120.596 120.500 0.026 0.000 2.146 178 R HA 0.181 4.521 4.340 -0.000 0.000 0.206 178 R C 0.227 176.539 176.300 0.020 0.000 1.049 178 R CA 0.215 56.327 56.100 0.020 0.000 1.029 178 R CB 0.245 30.555 30.300 0.016 0.000 0.949 178 R HN 0.247 nan 8.270 nan 0.000 0.471 179 Q N 1.307 121.121 119.800 0.023 0.000 2.402 179 Q HA 0.144 4.484 4.340 -0.000 0.000 0.238 179 Q C -0.409 175.608 176.000 0.028 0.000 1.126 179 Q CA 0.243 56.058 55.803 0.020 0.000 0.904 179 Q CB 0.444 29.192 28.738 0.016 0.000 1.357 179 Q HN 0.451 nan 8.270 nan 0.000 0.491 180 N N 2.915 121.631 118.700 0.027 0.000 2.686 180 N HA -0.207 4.533 4.740 -0.000 0.000 0.261 180 N C -0.294 175.249 175.510 0.054 0.000 1.001 180 N CA 1.107 54.178 53.050 0.035 0.000 0.764 180 N CB -0.836 37.674 38.487 0.038 0.000 0.898 180 N HN 0.390 nan 8.380 nan 0.000 0.544 181 R N 0.354 120.885 120.500 0.051 0.000 2.255 181 R HA 0.565 4.905 4.340 -0.000 0.000 0.326 181 R C 0.003 176.346 176.300 0.071 0.000 0.986 181 R CA 0.174 56.321 56.100 0.078 0.000 0.847 181 R CB 0.697 31.033 30.300 0.060 0.000 1.111 181 R HN 0.364 nan 8.270 nan 0.000 0.452 182 S N 1.766 117.539 115.700 0.123 0.000 2.540 182 S HA 0.194 4.664 4.470 -0.000 0.000 0.222 182 S C 0.780 175.389 174.600 0.014 0.000 1.008 182 S CA 0.019 58.199 58.200 -0.034 0.000 0.939 182 S CB 0.932 63.954 63.200 -0.295 0.000 0.865 182 S HN 0.783 nan 8.310 nan 0.000 0.499 183 G N 1.409 110.387 108.800 0.297 0.000 2.783 183 G HA2 0.478 4.438 3.960 -0.000 0.000 0.182 183 G HA3 0.478 4.438 3.960 -0.000 0.000 0.182 183 G C 0.052 175.027 174.900 0.125 0.000 1.516 183 G CA -0.282 45.001 45.100 0.305 0.000 1.079 183 G HN 0.338 nan 8.290 nan 0.000 0.573 187 Q N 3.922 123.718 119.800 -0.007 0.000 2.274 187 Q HA 0.498 4.837 4.340 -0.000 0.000 0.260 187 Q C -0.297 175.698 176.000 -0.009 0.000 0.974 187 Q CA -0.803 54.998 55.803 -0.004 0.000 0.876 187 Q CB 2.066 30.804 28.738 -0.001 0.000 1.297 187 Q HN 0.673 nan 8.270 nan 0.000 0.446 188 S N 0.818 116.517 115.700 -0.003 0.000 2.560 188 S HA 0.557 5.027 4.470 -0.000 0.000 0.284 188 S C 0.605 175.204 174.600 -0.001 0.000 1.327 188 S CA 0.107 58.307 58.200 -0.001 0.000 1.055 188 S CB 0.558 63.764 63.200 0.011 0.000 0.868 188 S HN 1.013 nan 8.310 nan 0.000 0.506 194 I N 4.802 124.963 120.570 -0.681 0.000 2.509 194 I HA 0.864 5.034 4.170 -0.000 0.000 0.293 194 I C -2.028 173.625 176.117 -0.772 0.000 1.020 194 I CA -1.218 59.747 61.300 -0.558 0.000 1.088 194 I CB 2.036 39.948 38.000 -0.146 0.000 1.267 194 I HN 0.673 nan 8.210 nan 0.000 0.430 195 L N 4.180 125.096 121.223 -0.511 0.000 2.431 195 L HA 0.597 4.937 4.340 -0.000 0.000 0.266 195 L C -1.186 175.659 176.870 -0.042 0.000 0.978 195 L CA -0.028 54.655 54.840 -0.262 0.000 0.822 195 L CB 2.157 44.089 42.059 -0.212 0.000 1.310 195 L HN 0.870 nan 8.230 nan 0.000 0.409 196 E N 2.306 122.552 120.200 0.077 0.000 2.199 196 E HA 0.681 5.031 4.350 -0.000 0.000 0.265 196 E C -1.363 175.330 176.600 0.154 0.000 0.882 196 E CA -0.471 56.001 56.400 0.120 0.000 0.759 196 E CB 1.536 31.321 29.700 0.141 0.000 1.148 196 E HN 0.794 nan 8.360 nan 0.000 0.412 197 T N 0.721 115.370 114.554 0.158 0.000 2.916 197 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 197 T C -0.584 174.216 174.700 0.166 0.000 1.064 197 T CA -0.902 61.291 62.100 0.155 0.000 1.011 197 T CB 1.833 70.777 68.868 0.126 0.000 1.152 197 T HN 0.423 nan 8.240 nan 0.000 0.510 198 E N 1.561 121.830 120.200 0.115 0.000 2.263 198 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 198 E C -2.818 173.805 176.600 0.039 0.000 0.884 198 E CA -2.494 53.895 56.400 -0.018 0.000 0.766 198 E CB 2.375 32.017 29.700 -0.096 0.000 1.196 198 E HN 0.405 nan 8.360 nan 0.000 0.416 199 P HA 0.093 nan 4.420 nan 0.000 0.275 199 P C -0.219 177.085 177.300 0.006 0.000 1.270 199 P CA 0.134 63.201 63.100 -0.054 0.000 0.791 199 P CB 0.704 32.361 31.700 -0.070 0.000 1.089 200 A N 0.654 123.409 122.820 -0.108 0.000 1.874 200 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 200 A C 2.244 179.704 177.584 -0.205 0.000 1.189 200 A CA 1.781 53.769 52.037 -0.081 0.000 0.615 200 A CB -1.868 17.116 19.000 -0.027 0.000 0.830 200 A HN 0.606 nan 8.150 nan 0.000 0.443 201 G N -1.377 107.207 108.800 -0.360 0.000 2.499 201 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 201 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 201 G C 1.290 175.840 174.900 -0.583 0.000 1.109 201 G CA 1.178 45.816 45.100 -0.770 0.000 0.749 201 G HN 0.549 nan 8.290 nan 0.000 0.568 202 Y N 0.899 121.097 120.300 -0.170 0.000 2.315 202 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 202 Y C 2.969 178.798 175.900 -0.118 0.000 1.154 202 Y CA 0.890 58.927 58.100 -0.105 0.000 1.229 202 Y CB -0.728 37.705 38.460 -0.044 0.000 0.980 202 Y HN 0.176 nan 8.280 nan 0.000 0.540 203 V N -2.300 117.594 119.914 -0.033 0.000 2.720 203 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 203 V C 1.902 177.931 176.094 -0.108 0.000 1.082 203 V CA 1.383 63.652 62.300 -0.051 0.000 1.101 203 V CB -1.037 30.741 31.823 -0.074 0.000 0.693 203 V HN 0.423 nan 8.190 nan 0.000 0.479 204 L N -0.027 121.079 121.223 -0.196 0.000 2.083 204 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 204 L C 2.718 179.530 176.870 -0.096 0.000 1.083 204 L CA 2.180 56.907 54.840 -0.188 0.000 0.752 204 L CB -0.575 41.319 42.059 -0.275 0.000 0.899 204 L HN 0.350 nan 8.230 nan 0.000 0.433 205 K N 0.578 120.947 120.400 -0.051 0.000 2.062 205 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 205 K C 2.075 178.674 176.600 -0.002 0.000 1.051 205 K CA 1.361 57.643 56.287 -0.009 0.000 0.941 205 K CB -0.278 32.251 32.500 0.049 0.000 0.719 205 K HN 0.179 nan 8.250 nan 0.000 0.440 206 A N 0.554 123.383 122.820 0.014 0.000 1.940 206 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 206 A C 2.335 179.926 177.584 0.013 0.000 1.176 206 A CA 2.113 54.167 52.037 0.029 0.000 0.631 206 A CB -0.979 18.061 19.000 0.067 0.000 0.814 206 A HN 0.453 nan 8.150 nan 0.000 0.446 207 A N -0.242 122.566 122.820 -0.021 0.000 1.898 207 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 207 A C 1.983 179.541 177.584 -0.042 0.000 1.183 207 A CA 1.780 53.792 52.037 -0.041 0.000 0.622 207 A CB -0.601 18.338 19.000 -0.102 0.000 0.824 207 A HN 0.548 nan 8.150 nan 0.000 0.444 208 N N -0.069 118.603 118.700 -0.047 0.000 2.120 208 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 208 N C 1.629 177.120 175.510 -0.032 0.000 1.024 208 N CA 1.595 54.619 53.050 -0.043 0.000 0.852 208 N CB -0.135 38.321 38.487 -0.051 0.000 1.003 208 N HN 0.382 nan 8.380 nan 0.000 0.424 209 E N 0.084 120.269 120.200 -0.025 0.000 2.152 209 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 209 E C 1.868 178.451 176.600 -0.028 0.000 0.983 209 E CA 0.834 57.221 56.400 -0.021 0.000 0.818 209 E CB -0.466 29.227 29.700 -0.013 0.000 0.758 209 E HN 0.448 nan 8.360 nan 0.000 0.467 210 A N 1.473 124.276 122.820 -0.029 0.000 1.902 210 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 210 A C 2.158 179.720 177.584 -0.036 0.000 1.181 210 A CA 1.804 53.816 52.037 -0.041 0.000 0.623 210 A CB -0.490 18.494 19.000 -0.028 0.000 0.818 210 A HN 0.305 nan 8.150 nan 0.000 0.443 211 E N -0.258 119.924 120.200 -0.029 0.000 2.106 211 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 211 E C 2.025 178.611 176.600 -0.025 0.000 0.984 211 E CA 1.359 57.744 56.400 -0.026 0.000 0.806 211 E CB -0.132 29.553 29.700 -0.026 0.000 0.750 211 E HN 0.590 nan 8.360 nan 0.000 0.458 212 K N -0.225 120.160 120.400 -0.025 0.000 2.103 212 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 212 K C 2.023 178.610 176.600 -0.022 0.000 1.048 212 K CA 1.524 57.798 56.287 -0.021 0.000 0.930 212 K CB 0.030 32.518 32.500 -0.019 0.000 0.716 212 K HN -0.011 nan 8.250 nan 0.000 0.444 213 S N -0.706 114.976 115.700 -0.029 0.000 2.503 213 S HA 0.207 4.677 4.470 -0.000 0.000 0.217 213 S C -0.078 174.501 174.600 -0.036 0.000 0.999 213 S CA 0.148 58.328 58.200 -0.033 0.000 0.914 213 S CB 0.748 63.922 63.200 -0.044 0.000 0.782 213 S HN 0.388 nan 8.310 nan 0.000 0.520 214 A N 1.160 123.959 122.820 -0.035 0.000 2.609 214 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 214 A C -1.569 175.999 177.584 -0.027 0.000 1.096 214 A CA -0.858 51.158 52.037 -0.036 0.000 0.684 214 A CB 0.794 19.764 19.000 -0.051 0.000 1.282 214 A HN 0.112 nan 8.150 nan 0.000 0.412 215 N N 1.169 119.855 118.700 -0.023 0.000 2.645 215 N HA 0.481 5.221 4.740 -0.000 0.000 0.233 215 N C -0.632 174.870 175.510 -0.014 0.000 1.058 215 N CA 0.128 53.168 53.050 -0.016 0.000 0.942 215 N CB 0.165 38.644 38.487 -0.013 0.000 1.210 215 N HN 0.655 nan 8.380 nan 0.000 0.512 216 I N -2.361 118.202 120.570 -0.012 0.000 3.457 216 I HA 0.621 4.791 4.170 -0.000 0.000 0.307 216 I C 0.047 176.163 176.117 -0.001 0.000 1.138 216 I CA -0.893 60.404 61.300 -0.005 0.000 0.974 216 I CB 1.198 39.196 38.000 -0.003 0.000 1.324 216 I HN -0.119 nan 8.210 nan 0.000 0.485 217 T N 3.248 117.805 114.554 0.005 0.000 2.786 217 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 217 T C -0.276 174.428 174.700 0.007 0.000 0.992 217 T CA -0.173 61.931 62.100 0.007 0.000 0.954 217 T CB 0.763 69.636 68.868 0.009 0.000 0.934 217 T HN 0.341 nan 8.240 nan 0.000 0.440 218 I N 4.489 125.060 120.570 0.002 0.000 2.452 218 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 218 I C 0.998 177.118 176.117 0.005 0.000 1.079 218 I CA 0.026 61.314 61.300 -0.020 0.000 1.387 218 I CB 0.449 38.421 38.000 -0.048 0.000 1.404 218 I HN 0.726 nan 8.210 nan 0.000 0.522 219 I N 3.876 124.439 120.570 -0.011 0.000 2.947 219 I HA 0.100 4.270 4.170 -0.000 0.000 0.263 219 I C 0.176 176.323 176.117 0.051 0.000 1.130 219 I CA 0.641 61.957 61.300 0.026 0.000 1.448 219 I CB 0.411 38.417 38.000 0.010 0.000 1.222 219 I HN 0.528 nan 8.210 nan 0.000 0.453 220 D N -0.937 119.434 120.400 -0.049 0.000 2.803 220 D HA 0.403 5.043 4.640 -0.000 0.000 0.218 220 D C -1.379 174.749 176.300 -0.287 0.000 1.245 220 D CA -0.128 53.833 54.000 -0.065 0.000 0.821 220 D CB 2.414 43.247 40.800 0.054 0.000 1.626 220 D HN -0.266 nan 8.370 nan 0.000 0.487 221 V N 3.404 123.008 119.914 -0.517 0.000 2.380 221 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 221 V C -0.160 175.861 176.094 -0.121 0.000 1.011 221 V CA -0.919 61.139 62.300 -0.405 0.000 0.826 221 V CB 1.220 32.660 31.823 -0.639 0.000 1.040 221 V HN 0.452 nan 8.190 nan 0.000 0.441 222 K N 3.175 123.547 120.400 -0.046 0.000 2.273 222 K HA 0.591 4.911 4.320 -0.000 0.000 0.287 222 K C 0.766 177.339 176.600 -0.045 0.000 1.089 222 K CA 0.198 56.496 56.287 0.018 0.000 0.909 222 K CB 1.201 33.729 32.500 0.046 0.000 1.123 222 K HN 0.738 nan 8.250 nan 0.000 0.473 223 A N 4.313 127.079 122.820 -0.091 0.000 2.324 223 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 223 A C 0.481 178.036 177.584 -0.047 0.000 1.209 223 A CA 0.028 51.888 52.037 -0.295 0.000 0.918 223 A CB 0.211 18.723 19.000 -0.814 0.000 0.959 223 A HN 0.511 nan 8.150 nan 0.000 0.507 224 V N -2.897 117.112 119.914 0.159 0.000 2.997 224 V HA 0.827 4.946 4.120 -0.000 0.000 0.311 224 V C 0.626 176.866 176.094 0.244 0.000 1.066 224 V CA -0.122 62.363 62.300 0.307 0.000 1.039 224 V CB 0.364 32.356 31.823 0.281 0.000 1.081 224 V HN 1.851 nan 8.190 nan 0.000 0.467 225 G N 1.582 110.564 108.800 0.305 0.000 2.698 225 G HA2 0.226 4.186 3.960 -0.000 0.000 0.225 225 G HA3 0.226 4.186 3.960 -0.000 0.000 0.225 225 G C 0.569 175.684 174.900 0.358 0.000 1.345 225 G CA 0.019 45.298 45.100 0.298 0.000 0.871 225 G HN 2.016 nan 8.290 nan 0.000 0.540 226 A N -0.983 122.013 122.820 0.294 0.000 2.021 226 A HA 0.609 4.929 4.320 -0.000 0.000 0.216 226 A C 0.676 177.961 177.584 -0.499 0.000 1.163 226 A CA 1.373 53.385 52.037 -0.043 0.000 0.676 226 A CB -0.050 18.858 19.000 -0.155 0.000 0.818 226 A HN 0.985 nan 8.150 nan 0.000 0.453 227 F N -0.449 119.568 119.950 0.113 0.000 2.477 227 F HA 0.575 5.102 4.527 -0.000 0.000 0.335 227 F C 0.750 176.575 175.800 0.041 0.000 1.130 227 F CA -0.881 57.160 58.000 0.067 0.000 0.948 227 F CB 1.610 40.643 39.000 0.054 0.000 1.154 227 F HN 0.067 nan 8.300 nan 0.000 0.439 228 G N 2.819 111.706 108.800 0.144 0.000 2.395 228 G HA2 0.697 4.657 3.960 -0.000 0.000 0.283 228 G HA3 0.697 4.657 3.960 -0.000 0.000 0.283 228 G C -0.723 174.216 174.900 0.065 0.000 1.178 228 G CA -0.739 44.395 45.100 0.057 0.000 0.837 228 G HN 0.613 nan 8.290 nan 0.000 0.518 229 R N 0.743 121.251 120.500 0.015 0.000 2.574 229 R HA 0.399 4.739 4.340 -0.000 0.000 0.288 229 R C -1.663 174.600 176.300 -0.061 0.000 1.004 229 R CA -0.881 55.212 56.100 -0.012 0.000 0.895 229 R CB 2.361 32.659 30.300 -0.003 0.000 1.191 229 R HN 0.411 nan 8.270 nan 0.000 0.444 230 L N 1.346 122.516 121.223 -0.088 0.000 2.341 230 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 230 L C -1.047 175.743 176.870 -0.133 0.000 1.005 230 L CA 0.159 54.934 54.840 -0.108 0.000 0.818 230 L CB 2.363 44.387 42.059 -0.059 0.000 1.259 230 L HN 0.560 nan 8.230 nan 0.000 0.418 231 T N 6.401 120.896 114.554 -0.099 0.000 2.840 231 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 231 T C -0.610 174.078 174.700 -0.020 0.000 0.991 231 T CA -0.344 61.713 62.100 -0.071 0.000 0.964 231 T CB 0.830 69.666 68.868 -0.054 0.000 0.954 231 T HN 0.476 nan 8.240 nan 0.000 0.438 232 L N 2.042 123.295 121.223 0.049 0.000 2.341 232 L HA 0.989 5.329 4.340 -0.000 0.000 0.267 232 L C -0.124 176.788 176.870 0.070 0.000 1.009 232 L CA -1.222 53.662 54.840 0.074 0.000 0.819 232 L CB 1.925 44.070 42.059 0.143 0.000 1.323 232 L HN 0.740 nan 8.230 nan 0.000 0.425 233 A N 0.617 123.460 122.820 0.039 0.000 2.569 233 A HA 1.034 5.354 4.320 -0.000 0.000 0.290 233 A C -0.332 177.263 177.584 0.017 0.000 1.136 233 A CA 0.013 52.066 52.037 0.026 0.000 0.710 233 A CB 2.010 21.012 19.000 0.004 0.000 1.303 233 A HN 0.995 nan 8.150 nan 0.000 0.413 234 G N -0.317 108.489 108.800 0.011 0.000 2.356 234 G HA2 0.339 4.298 3.960 -0.000 0.000 0.266 234 G HA3 0.339 4.298 3.960 -0.000 0.000 0.266 234 G C -1.287 173.615 174.900 0.002 0.000 1.312 234 G CA -0.753 44.350 45.100 0.004 0.000 0.922 234 G HN 0.752 nan 8.290 nan 0.000 0.480 235 K N 0.594 120.993 120.400 -0.001 0.000 2.382 235 K HA 0.214 4.533 4.320 -0.000 0.000 0.275 235 K C 1.321 177.919 176.600 -0.004 0.000 1.009 235 K CA 0.288 56.573 56.287 -0.003 0.000 0.970 235 K CB 1.552 34.049 32.500 -0.005 0.000 0.934 235 K HN 0.659 nan 8.250 nan 0.000 0.479 236 E N 2.200 122.399 120.200 -0.002 0.000 2.048 236 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 236 E C 1.861 178.454 176.600 -0.012 0.000 1.021 236 E CA 1.943 58.342 56.400 -0.002 0.000 0.825 236 E CB -0.165 29.535 29.700 0.001 0.000 0.756 236 E HN 0.883 nan 8.360 nan 0.000 0.454 237 G N 1.059 109.850 108.800 -0.015 0.000 2.491 237 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 237 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 237 G C 1.254 176.135 174.900 -0.033 0.000 1.180 237 G CA 1.201 46.287 45.100 -0.023 0.000 0.774 237 G HN 0.297 nan 8.290 nan 0.000 0.562 238 D N 0.159 120.542 120.400 -0.027 0.000 2.123 238 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 238 D C 2.716 178.988 176.300 -0.047 0.000 0.992 238 D CA 0.944 54.924 54.000 -0.033 0.000 0.833 238 D CB -0.502 40.285 40.800 -0.022 0.000 0.954 238 D HN 0.201 nan 8.370 nan 0.000 0.455 239 V N 1.013 120.906 119.914 -0.034 0.000 2.490 239 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 239 V C 2.226 178.260 176.094 -0.101 0.000 1.061 239 V CA 1.573 63.851 62.300 -0.036 0.000 1.064 239 V CB -0.356 31.476 31.823 0.014 0.000 0.670 239 V HN 0.169 nan 8.190 nan 0.000 0.461 240 E N -0.439 119.709 120.200 -0.087 0.000 2.107 240 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 240 E C 2.263 178.773 176.600 -0.149 0.000 0.982 240 E CA 0.943 57.272 56.400 -0.118 0.000 0.809 240 E CB -0.062 29.598 29.700 -0.068 0.000 0.756 240 E HN 0.636 nan 8.360 nan 0.000 0.459 241 E N 0.488 120.621 120.200 -0.113 0.000 2.085 241 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 241 E C 2.073 178.582 176.600 -0.152 0.000 0.994 241 E CA 0.981 57.316 56.400 -0.109 0.000 0.801 241 E CB -0.095 29.561 29.700 -0.074 0.000 0.743 241 E HN 0.223 nan 8.360 nan 0.000 0.453 242 A N 1.370 124.087 122.820 -0.172 0.000 1.898 242 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 242 A C 2.386 179.731 177.584 -0.398 0.000 1.181 242 A CA 1.662 53.577 52.037 -0.203 0.000 0.620 242 A CB -0.655 18.262 19.000 -0.138 0.000 0.819 242 A HN 0.307 nan 8.150 nan 0.000 0.442 243 A N 0.063 122.492 122.820 -0.651 0.000 1.865 243 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 243 A C 2.548 179.787 177.584 -0.576 0.000 1.191 243 A CA 2.510 53.828 52.037 -1.198 0.000 0.623 243 A CB -1.198 17.173 19.000 -1.049 0.000 0.826 243 A HN 1.146 nan 8.150 nan 0.000 0.444 244 A N -0.317 122.310 122.820 -0.322 0.000 1.883 244 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 244 A C 2.519 180.022 177.584 -0.135 0.000 1.186 244 A CA 2.403 54.333 52.037 -0.178 0.000 0.624 244 A CB -1.060 17.866 19.000 -0.125 0.000 0.822 244 A HN 1.162 nan 8.150 nan 0.000 0.444 245 A N -0.430 122.307 122.820 -0.139 0.000 1.930 245 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 245 A C 2.472 180.015 177.584 -0.068 0.000 1.175 245 A CA 1.882 53.866 52.037 -0.088 0.000 0.627 245 A CB -0.892 18.061 19.000 -0.078 0.000 0.815 245 A HN 1.019 nan 8.150 nan 0.000 0.443 246 A N 0.037 122.798 122.820 -0.098 0.000 1.873 246 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 246 A C 2.096 179.693 177.584 0.023 0.000 1.186 246 A CA 1.521 53.551 52.037 -0.010 0.000 0.616 246 A CB -0.574 18.465 19.000 0.064 0.000 0.823 246 A HN 0.475 nan 8.150 nan 0.000 0.442 247 I N -0.951 119.615 120.570 -0.006 0.000 2.252 247 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 247 I C 2.740 178.858 176.117 0.000 0.000 1.102 247 I CA 1.130 62.441 61.300 0.019 0.000 1.385 247 I CB -0.330 37.673 38.000 0.005 0.000 1.064 247 I HN 0.268 nan 8.210 nan 0.000 0.414 248 R N 0.734 121.223 120.500 -0.019 0.000 2.096 248 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 248 R C 2.445 178.745 176.300 0.000 0.000 1.139 248 R CA 1.829 57.922 56.100 -0.011 0.000 0.952 248 R CB -0.643 29.647 30.300 -0.018 0.000 0.854 248 R HN 0.406 nan 8.270 nan 0.000 0.436 249 A N 1.208 124.029 122.820 0.003 0.000 1.908 249 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 249 A C 2.090 179.681 177.584 0.011 0.000 1.181 249 A CA 1.297 53.340 52.037 0.011 0.000 0.627 249 A CB -0.379 18.629 19.000 0.014 0.000 0.818 249 A HN 0.139 nan 8.150 nan 0.000 0.445 250 I N 0.164 120.741 120.570 0.011 0.000 2.353 250 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 250 I C 1.714 177.811 176.117 -0.033 0.000 1.119 250 I CA 1.406 62.699 61.300 -0.012 0.000 1.417 250 I CB -1.488 36.517 38.000 0.008 0.000 1.078 250 I HN 0.253 nan 8.210 nan 0.000 0.421 251 D N 0.843 121.236 120.400 -0.011 0.000 2.097 251 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 251 D C 2.261 178.562 176.300 0.001 0.000 0.989 251 D CA 1.052 55.046 54.000 -0.009 0.000 0.827 251 D CB -0.215 40.583 40.800 -0.003 0.000 0.966 251 D HN 0.387 nan 8.370 nan 0.000 0.456 252 Q N 0.037 119.846 119.800 0.014 0.000 2.045 252 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 252 Q C 2.487 178.518 176.000 0.051 0.000 0.991 252 Q CA 1.095 56.923 55.803 0.043 0.000 0.851 252 Q CB -0.203 28.561 28.738 0.044 0.000 0.911 252 Q HN 0.372 nan 8.270 nan 0.000 0.418 253 I N 0.158 120.725 120.570 -0.005 0.000 2.179 253 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 253 I C 2.397 178.489 176.117 -0.042 0.000 1.088 253 I CA 0.887 62.158 61.300 -0.049 0.000 1.357 253 I CB -0.273 37.641 38.000 -0.143 0.000 1.051 253 I HN 0.089 nan 8.210 nan 0.000 0.409 254 S N 0.772 116.429 115.700 -0.072 0.000 2.400 254 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 254 S C 1.571 176.172 174.600 0.002 0.000 1.025 254 S CA 1.337 59.504 58.200 -0.057 0.000 0.993 254 S CB -0.269 62.899 63.200 -0.053 0.000 0.808 254 S HN 0.447 nan 8.310 nan 0.000 0.478 255 N N -0.346 118.375 118.700 0.034 0.000 2.299 255 N HA 0.139 4.879 4.740 -0.000 0.000 0.187 255 N C 0.291 175.846 175.510 0.076 0.000 1.099 255 N CA -0.025 53.050 53.050 0.042 0.000 0.867 255 N CB -0.091 38.416 38.487 0.032 0.000 0.974 255 N HN 0.417 nan 8.380 nan 0.000 0.477 256 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 256 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 256 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 256 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758