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 1of1_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAXXXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRXXXGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGT XXXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.383 176.300 0.138 0.000 1.140 46 M CA 0.000 55.330 55.300 0.051 0.000 0.988 46 M CB 0.000 32.627 32.600 0.045 0.000 1.302 47 P HA 0.366 nan 4.420 nan 0.000 0.270 47 P C -0.310 177.059 177.300 0.115 0.000 1.223 47 P CA 0.023 63.177 63.100 0.090 0.000 0.785 47 P CB 0.427 32.158 31.700 0.052 0.000 0.923 48 T N -0.848 113.743 114.554 0.061 0.000 2.945 48 T HA 0.668 5.018 4.350 0.000 0.000 0.286 48 T C -0.681 174.018 174.700 -0.001 0.000 1.025 48 T CA -0.797 61.305 62.100 0.004 0.000 1.039 48 T CB 0.968 69.802 68.868 -0.057 0.000 1.068 48 T HN 0.264 nan 8.240 nan 0.000 0.497 49 L N 1.670 122.888 121.223 -0.008 0.000 2.381 49 L HA 0.812 5.152 4.340 0.000 0.000 0.268 49 L C -1.687 175.187 176.870 0.007 0.000 0.997 49 L CA -1.159 53.685 54.840 0.006 0.000 0.818 49 L CB 1.984 44.063 42.059 0.033 0.000 1.310 49 L HN 0.797 nan 8.230 nan 0.000 0.416 50 L N 4.599 125.824 121.223 0.004 0.000 2.319 50 L HA 0.622 4.962 4.340 0.000 0.000 0.281 50 L C -0.957 175.933 176.870 0.034 0.000 1.005 50 L CA -0.128 54.720 54.840 0.013 0.000 0.828 50 L CB 1.129 43.179 42.059 -0.016 0.000 1.227 50 L HN 0.628 nan 8.230 nan 0.000 0.415 51 R N 4.254 124.809 120.500 0.091 0.000 2.393 51 R HA 0.781 5.121 4.340 0.000 0.000 0.310 51 R C -1.414 174.949 176.300 0.105 0.000 0.968 51 R CA -0.848 55.321 56.100 0.116 0.000 0.867 51 R CB 2.127 32.557 30.300 0.217 0.000 1.124 51 R HN 0.465 nan 8.270 nan 0.000 0.450 52 V N 4.275 124.216 119.914 0.045 0.000 2.482 52 V HA 0.300 4.420 4.120 0.000 0.000 0.295 52 V C -1.265 174.893 176.094 0.107 0.000 1.026 52 V CA -0.957 61.407 62.300 0.106 0.000 0.856 52 V CB 1.344 33.203 31.823 0.060 0.000 1.001 52 V HN 0.625 nan 8.190 nan 0.000 0.424 53 Y N 4.685 125.151 120.300 0.277 0.000 2.353 53 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 53 Y C 0.208 176.253 175.900 0.241 0.000 0.972 53 Y CA -1.063 57.207 58.100 0.282 0.000 1.157 53 Y CB 1.214 39.797 38.460 0.206 0.000 1.157 53 Y HN 0.382 nan 8.280 nan 0.000 0.495 54 I N 4.171 124.959 120.570 0.363 0.000 2.325 54 I HA 0.260 4.430 4.170 0.000 0.000 0.291 54 I C 0.046 176.328 176.117 0.274 0.000 1.019 54 I CA -0.236 61.237 61.300 0.287 0.000 1.302 54 I CB 0.699 38.852 38.000 0.256 0.000 1.401 54 I HN 0.679 nan 8.210 nan 0.000 0.485 55 D N 3.087 123.613 120.400 0.209 0.000 2.798 55 D HA 0.788 5.428 4.640 0.000 0.000 0.308 55 D C -0.207 176.019 176.300 -0.123 0.000 1.187 55 D CA 0.144 54.218 54.000 0.123 0.000 1.033 55 D CB 2.952 43.883 40.800 0.218 0.000 1.445 55 D HN 0.709 nan 8.370 nan 0.000 0.550 56 G N 0.077 108.521 108.800 -0.594 0.000 2.353 56 G HA2 0.037 3.997 3.960 0.000 0.000 0.615 56 G HA3 0.037 3.997 3.960 0.000 0.000 0.615 56 G C -3.013 171.348 174.900 -0.898 0.000 1.280 56 G CA -0.987 43.358 45.100 -1.258 0.000 1.000 56 G HN 0.369 nan 8.290 nan 0.000 0.516 57 P HA 0.201 nan 4.420 nan 0.000 0.268 57 P C 0.084 177.415 177.300 0.051 0.000 1.208 57 P CA -0.073 62.992 63.100 -0.058 0.000 0.777 57 P CB 0.139 31.872 31.700 0.054 0.000 0.875 58 H N 0.613 119.830 119.070 0.245 0.000 2.679 58 H HA 0.314 4.869 4.556 -0.001 0.000 0.369 58 H C 1.229 176.694 175.328 0.229 0.000 1.178 58 H CA -0.055 56.114 56.048 0.203 0.000 1.419 58 H CB -0.351 29.557 29.762 0.242 0.000 1.458 58 H HN 0.792 nan 8.280 nan 0.000 0.605 59 G N 1.385 110.286 108.800 0.169 0.000 2.157 59 G HA2 -0.262 3.699 3.960 0.000 0.000 0.239 59 G HA3 -0.262 3.699 3.960 0.000 0.000 0.239 59 G C 0.822 175.702 174.900 -0.032 0.000 0.982 59 G CA 0.402 45.584 45.100 0.136 0.000 0.650 59 G HN 0.578 nan 8.290 nan 0.000 0.527 60 M N -0.221 119.215 119.600 -0.273 0.000 2.516 60 M HA 0.370 4.850 4.480 0.000 0.000 0.259 60 M C 1.854 177.869 176.300 -0.475 0.000 1.146 60 M CA 1.372 56.345 55.300 -0.544 0.000 1.122 60 M CB 0.584 32.649 32.600 -0.892 0.000 1.341 60 M HN 1.188 nan 8.290 nan 0.000 0.478 61 G N 1.022 109.626 108.800 -0.326 0.000 2.145 61 G HA2 -0.169 3.791 3.960 0.000 0.000 0.145 61 G HA3 -0.169 3.791 3.960 0.000 0.000 0.145 61 G C 0.672 175.536 174.900 -0.060 0.000 1.017 61 G CA -0.010 45.018 45.100 -0.120 0.000 0.682 61 G HN 0.356 nan 8.290 nan 0.000 0.504 62 K N -0.211 120.068 120.400 -0.202 0.000 2.026 62 K HA -0.069 4.252 4.320 0.000 0.000 0.208 62 K C 2.527 179.200 176.600 0.122 0.000 1.048 62 K CA 1.850 58.154 56.287 0.027 0.000 0.929 62 K CB -0.314 32.188 32.500 0.004 0.000 0.713 62 K HN 0.302 nan 8.250 nan 0.000 0.439 63 T N 0.897 115.515 114.554 0.106 0.000 2.746 63 T HA -0.128 4.222 4.350 0.000 0.000 0.267 63 T C 1.973 176.701 174.700 0.046 0.000 1.039 63 T CA 1.827 64.005 62.100 0.131 0.000 1.142 63 T CB -0.345 68.619 68.868 0.161 0.000 0.866 63 T HN 0.289 nan 8.240 nan 0.000 0.444 64 T N 1.727 116.308 114.554 0.045 0.000 2.737 64 T HA -0.100 4.250 4.350 0.000 0.000 0.265 64 T C 2.311 177.008 174.700 -0.006 0.000 1.038 64 T CA 1.600 63.709 62.100 0.015 0.000 1.144 64 T CB -0.697 68.192 68.868 0.035 0.000 0.866 64 T HN 0.393 nan 8.240 nan 0.000 0.434 65 T N 1.854 116.442 114.554 0.057 0.000 2.720 65 T HA -0.131 4.219 4.350 0.000 0.000 0.268 65 T C 2.260 176.940 174.700 -0.033 0.000 1.037 65 T CA 1.688 63.818 62.100 0.049 0.000 1.144 65 T CB -0.711 68.260 68.868 0.171 0.000 0.864 65 T HN 0.395 nan 8.240 nan 0.000 0.444 66 T N 2.328 116.848 114.554 -0.057 0.000 2.708 66 T HA -0.112 4.238 4.350 0.000 0.000 0.266 66 T C 2.175 176.643 174.700 -0.387 0.000 1.037 66 T CA 1.138 63.126 62.100 -0.186 0.000 1.146 66 T CB -0.283 68.485 68.868 -0.168 0.000 0.865 66 T HN 0.503 nan 8.240 nan 0.000 0.435 67 Q N 0.363 119.892 119.800 -0.453 0.000 2.167 67 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 67 Q C 2.403 178.274 176.000 -0.214 0.000 0.970 67 Q CA 0.910 56.458 55.803 -0.426 0.000 0.855 67 Q CB -0.354 28.203 28.738 -0.300 0.000 0.911 67 Q HN 0.470 nan 8.270 nan 0.000 0.438 68 L N 0.469 121.606 121.223 -0.142 0.000 2.093 68 L HA -0.163 4.177 4.340 0.000 0.000 0.208 68 L C 2.357 179.173 176.870 -0.090 0.000 1.085 68 L CA 0.465 55.251 54.840 -0.090 0.000 0.755 68 L CB -0.378 41.647 42.059 -0.058 0.000 0.904 68 L HN 0.319 nan 8.230 nan 0.000 0.435 69 L N -0.218 120.941 121.223 -0.105 0.000 2.017 69 L HA -0.158 4.182 4.340 0.000 0.000 0.208 69 L C 2.506 179.319 176.870 -0.095 0.000 1.073 69 L CA 1.818 56.603 54.840 -0.091 0.000 0.745 69 L CB -0.522 41.483 42.059 -0.090 0.000 0.894 69 L HN 0.042 nan 8.230 nan 0.000 0.432 70 V N 0.779 120.616 119.914 -0.128 0.000 2.490 70 V HA -0.231 3.889 4.120 0.000 0.000 0.250 70 V C 2.913 178.960 176.094 -0.079 0.000 1.061 70 V CA 1.391 63.627 62.300 -0.107 0.000 1.064 70 V CB -1.086 30.654 31.823 -0.138 0.000 0.670 70 V HN 0.584 nan 8.190 nan 0.000 0.461 71 A N -0.621 122.149 122.820 -0.083 0.000 2.125 71 A HA -0.084 4.236 4.320 0.000 0.000 0.219 71 A C 2.151 179.707 177.584 -0.047 0.000 1.156 71 A CA 1.296 53.298 52.037 -0.058 0.000 0.671 71 A CB -0.399 18.568 19.000 -0.056 0.000 0.794 71 A HN 0.543 nan 8.150 nan 0.000 0.459 72 L N -1.114 120.078 121.223 -0.051 0.000 2.131 72 L HA 0.070 4.410 4.340 0.000 0.000 0.206 72 L C 1.894 178.741 176.870 -0.038 0.000 1.087 72 L CA 0.414 55.228 54.840 -0.043 0.000 0.767 72 L CB -0.651 41.381 42.059 -0.045 0.000 0.917 72 L HN 0.476 nan 8.230 nan 0.000 0.441 73 G N -0.980 107.795 108.800 -0.042 0.000 2.525 73 G HA2 0.210 4.170 3.960 0.000 0.000 0.287 73 G HA3 0.210 4.170 3.960 0.000 0.000 0.287 73 G C -0.469 174.411 174.900 -0.032 0.000 1.350 73 G CA -0.283 44.795 45.100 -0.037 0.000 1.039 73 G HN 0.026 nan 8.290 nan 0.000 0.513 74 S N -1.324 114.359 115.700 -0.030 0.000 2.545 74 S HA 0.205 4.675 4.470 0.000 0.000 0.275 74 S C 1.570 176.154 174.600 -0.027 0.000 1.299 74 S CA -0.600 57.585 58.200 -0.026 0.000 1.048 74 S CB 0.651 63.837 63.200 -0.023 0.000 0.938 74 S HN 0.467 nan 8.310 nan 0.000 0.496 75 R N 3.057 123.543 120.500 -0.023 0.000 2.397 75 R HA 0.030 4.370 4.340 0.000 0.000 0.213 75 R C 0.935 177.219 176.300 -0.026 0.000 1.102 75 R CA 1.183 57.270 56.100 -0.023 0.000 1.040 75 R CB -0.608 29.682 30.300 -0.017 0.000 0.844 75 R HN 0.635 nan 8.270 nan 0.000 0.478 76 D N -0.011 120.373 120.400 -0.026 0.000 2.379 76 D HA -0.050 4.590 4.640 0.000 0.000 0.218 76 D C 0.401 176.682 176.300 -0.033 0.000 1.006 76 D CA 0.729 54.712 54.000 -0.028 0.000 0.893 76 D CB 0.218 41.005 40.800 -0.022 0.000 1.019 76 D HN 0.355 nan 8.370 nan 0.000 0.503 77 D N -0.548 119.832 120.400 -0.033 0.000 2.369 77 D HA 0.155 4.795 4.640 0.000 0.000 0.211 77 D C 0.358 176.631 176.300 -0.046 0.000 1.077 77 D CA -0.183 53.795 54.000 -0.036 0.000 0.842 77 D CB 0.702 41.484 40.800 -0.030 0.000 0.947 77 D HN 0.219 nan 8.370 nan 0.000 0.509 78 I N 0.491 121.032 120.570 -0.049 0.000 2.571 78 I HA 0.426 4.597 4.170 0.000 0.000 0.289 78 I C -1.812 174.269 176.117 -0.060 0.000 1.115 78 I CA -0.999 60.266 61.300 -0.059 0.000 1.045 78 I CB 1.940 39.907 38.000 -0.055 0.000 1.238 78 I HN -0.273 nan 8.210 nan 0.000 0.424 79 V N 7.035 126.898 119.914 -0.084 0.000 2.735 79 V HA 0.383 4.503 4.120 0.000 0.000 0.310 79 V C -1.224 174.824 176.094 -0.078 0.000 1.061 79 V CA -0.693 61.558 62.300 -0.082 0.000 0.913 79 V CB 1.995 33.744 31.823 -0.124 0.000 1.005 79 V HN 0.584 nan 8.190 nan 0.000 0.428 80 Y N 3.806 123.990 120.300 -0.192 0.000 2.330 80 Y HA 0.663 5.213 4.550 -0.001 0.000 0.336 80 Y C -0.367 175.372 175.900 -0.268 0.000 1.036 80 Y CA -1.223 56.754 58.100 -0.206 0.000 1.125 80 Y CB 1.731 40.123 38.460 -0.114 0.000 1.194 80 Y HN 0.336 nan 8.280 nan 0.000 0.469 81 V N 9.680 129.220 119.914 -0.624 0.000 2.275 81 V HA 0.325 4.445 4.120 0.000 0.000 0.272 81 V C -2.089 173.471 176.094 -0.890 0.000 1.028 81 V CA -1.737 60.064 62.300 -0.832 0.000 0.810 81 V CB 0.618 31.838 31.823 -1.004 0.000 1.043 81 V HN 0.697 nan 8.190 nan 0.000 0.453 82 P HA 0.196 nan 4.420 nan 0.000 0.275 82 P C -0.145 177.038 177.300 -0.196 0.000 1.266 82 P CA -0.457 62.215 63.100 -0.712 0.000 0.793 82 P CB 1.151 32.530 31.700 -0.535 0.000 1.074 83 E N 1.186 121.339 120.200 -0.077 0.000 2.384 83 E HA 0.060 4.410 4.350 0.000 0.000 0.266 83 E C -1.562 174.801 176.600 -0.394 0.000 1.012 83 E CA -1.419 54.908 56.400 -0.122 0.000 0.901 83 E CB 0.099 29.790 29.700 -0.016 0.000 0.967 83 E HN 0.333 nan 8.360 nan 0.000 0.435 84 P HA -0.034 nan 4.420 nan 0.000 0.225 84 P C 0.468 177.178 177.300 -0.982 0.000 1.768 84 P CA 0.076 62.721 63.100 -0.760 0.000 0.943 84 P CB 0.111 31.331 31.700 -0.800 0.000 1.936 85 M N 1.647 120.850 119.600 -0.662 0.000 2.106 85 M HA -0.146 4.335 4.480 0.000 0.000 0.259 85 M C 1.612 177.837 176.300 -0.124 0.000 1.068 85 M CA 2.242 57.361 55.300 -0.300 0.000 1.100 85 M CB -1.480 31.072 32.600 -0.081 0.000 1.351 85 M HN -0.024 nan 8.290 nan 0.000 0.404 86 T N -1.114 113.348 114.554 -0.153 0.000 2.867 86 T HA -0.162 4.188 4.350 0.000 0.000 0.268 86 T C 1.494 176.148 174.700 -0.077 0.000 1.057 86 T CA 1.448 63.494 62.100 -0.089 0.000 1.136 86 T CB -0.539 68.269 68.868 -0.100 0.000 0.874 86 T HN 0.505 nan 8.240 nan 0.000 0.466 87 Y N 0.395 120.549 120.300 -0.243 0.000 2.200 87 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 87 Y C 1.948 177.882 175.900 0.056 0.000 1.137 87 Y CA 1.082 59.086 58.100 -0.160 0.000 1.163 87 Y CB -0.195 38.099 38.460 -0.277 0.000 0.988 87 Y HN 0.203 nan 8.280 nan 0.000 0.518 88 W N 0.428 121.767 121.300 0.065 0.000 2.388 88 W HA -0.054 4.605 4.660 -0.001 0.000 0.294 88 W C 2.305 178.794 176.519 -0.051 0.000 1.212 88 W CA 1.145 58.503 57.345 0.021 0.000 1.271 88 W CB -0.940 28.557 29.460 0.063 0.000 1.126 88 W HN 0.119 nan 8.180 nan 0.000 0.535 89 R N -1.027 119.581 120.500 0.180 0.000 2.140 89 R HA 0.049 4.390 4.340 0.000 0.000 0.213 89 R C 1.717 178.018 176.300 0.002 0.000 1.059 89 R CA 1.073 57.223 56.100 0.083 0.000 1.000 89 R CB -0.057 30.289 30.300 0.076 0.000 0.910 89 R HN 0.035 nan 8.270 nan 0.000 0.455 90 V N -0.459 119.425 119.914 -0.050 0.000 3.279 90 V HA 0.006 4.126 4.120 0.000 0.000 0.213 90 V C 1.805 177.799 176.094 -0.167 0.000 1.335 90 V CA 0.130 62.378 62.300 -0.087 0.000 1.317 90 V CB -0.160 31.624 31.823 -0.064 0.000 1.209 90 V HN 0.057 nan 8.190 nan 0.000 0.525 91 L N 1.160 122.236 121.223 -0.244 0.000 2.046 91 L HA -0.002 4.338 4.340 0.000 0.000 0.208 91 L C 2.477 179.011 176.870 -0.561 0.000 1.077 91 L CA 2.163 56.806 54.840 -0.329 0.000 0.747 91 L CB -0.965 40.953 42.059 -0.235 0.000 0.896 91 L HN 0.527 nan 8.230 nan 0.000 0.432 92 G N -1.013 107.136 108.800 -1.086 0.000 2.453 92 G HA2 0.387 4.347 3.960 0.000 0.000 0.215 92 G HA3 0.387 4.347 3.960 0.000 0.000 0.215 92 G C 0.432 175.134 174.900 -0.329 0.000 1.147 92 G CA 0.731 45.239 45.100 -0.988 0.000 0.802 92 G HN 0.489 nan 8.290 nan 0.000 0.535 93 A N -1.246 121.428 122.820 -0.243 0.000 2.483 93 A HA 0.649 4.969 4.320 0.000 0.000 0.294 93 A C -0.838 176.700 177.584 -0.076 0.000 1.077 93 A CA 0.054 52.029 52.037 -0.103 0.000 0.633 93 A CB 0.289 19.261 19.000 -0.046 0.000 1.318 93 A HN 0.575 nan 8.150 nan 0.000 0.455 94 S N 0.875 116.552 115.700 -0.038 0.000 2.438 94 S HA 0.477 4.948 4.470 0.000 0.000 0.293 94 S C -0.272 174.329 174.600 0.001 0.000 1.141 94 S CA 0.083 58.271 58.200 -0.020 0.000 1.080 94 S CB -0.125 63.066 63.200 -0.016 0.000 0.978 94 S HN 0.738 nan 8.310 nan 0.000 0.479 95 E N 3.118 123.329 120.200 0.017 0.000 2.197 95 E HA -0.156 4.194 4.350 0.000 0.000 0.184 95 E C 0.695 177.314 176.600 0.031 0.000 1.439 95 E CA 0.930 57.352 56.400 0.036 0.000 0.688 95 E CB -2.228 27.489 29.700 0.028 0.000 1.090 95 E HN 0.787 nan 8.360 nan 0.000 0.341 96 T N -0.228 114.345 114.554 0.033 0.000 2.821 96 T HA -0.063 4.287 4.350 0.000 0.000 0.267 96 T C 2.033 176.703 174.700 -0.050 0.000 1.046 96 T CA 1.138 63.229 62.100 -0.016 0.000 1.139 96 T CB 0.065 68.912 68.868 -0.035 0.000 0.871 96 T HN 0.354 nan 8.240 nan 0.000 0.454 97 I N 1.351 121.915 120.570 -0.011 0.000 2.179 97 I HA -0.174 3.997 4.170 0.000 0.000 0.242 97 I C 2.959 179.150 176.117 0.124 0.000 1.088 97 I CA 1.104 62.414 61.300 0.017 0.000 1.357 97 I CB -0.503 37.549 38.000 0.086 0.000 1.051 97 I HN 0.200 nan 8.210 nan 0.000 0.409 98 A N 0.951 123.830 122.820 0.099 0.000 1.908 98 A HA -0.285 4.035 4.320 0.000 0.000 0.218 98 A C 2.061 179.693 177.584 0.081 0.000 1.181 98 A CA 2.369 54.468 52.037 0.102 0.000 0.627 98 A CB -0.862 18.172 19.000 0.057 0.000 0.818 98 A HN 0.485 nan 8.150 nan 0.000 0.445 99 N N 0.227 118.947 118.700 0.034 0.000 2.120 99 N HA -0.120 4.620 4.740 0.000 0.000 0.188 99 N C 1.478 176.978 175.510 -0.017 0.000 1.024 99 N CA 1.940 54.996 53.050 0.010 0.000 0.852 99 N CB -0.410 38.074 38.487 -0.006 0.000 1.003 99 N HN 0.533 nan 8.380 nan 0.000 0.424 100 I N -0.668 119.855 120.570 -0.079 0.000 2.142 100 I HA -0.302 3.868 4.170 0.000 0.000 0.240 100 I C 1.565 177.550 176.117 -0.220 0.000 1.078 100 I CA 1.175 62.357 61.300 -0.197 0.000 1.343 100 I CB -0.373 37.409 38.000 -0.364 0.000 1.046 100 I HN 0.167 nan 8.210 nan 0.000 0.405 101 Y N 0.652 120.940 120.300 -0.019 0.000 2.242 101 Y HA -0.204 4.348 4.550 0.003 0.000 0.291 101 Y C 2.856 178.779 175.900 0.038 0.000 1.137 101 Y CA 1.566 59.668 58.100 0.004 0.000 1.181 101 Y CB -1.025 37.425 38.460 -0.017 0.000 0.989 101 Y HN 0.105 nan 8.280 nan 0.000 0.527 102 T N -1.041 113.607 114.554 0.157 0.000 2.821 102 T HA -0.160 4.190 4.350 0.000 0.000 0.267 102 T C 1.919 176.696 174.700 0.128 0.000 1.046 102 T CA 1.918 64.099 62.100 0.135 0.000 1.139 102 T CB -0.487 68.433 68.868 0.086 0.000 0.871 102 T HN 0.356 nan 8.240 nan 0.000 0.454 103 T N 1.625 116.219 114.554 0.065 0.000 2.708 103 T HA -0.144 4.206 4.350 0.000 0.000 0.266 103 T C 2.100 176.824 174.700 0.039 0.000 1.037 103 T CA 1.406 63.528 62.100 0.037 0.000 1.146 103 T CB -0.310 68.560 68.868 0.003 0.000 0.865 103 T HN 0.278 nan 8.240 nan 0.000 0.435 104 Q N 0.308 120.129 119.800 0.036 0.000 2.124 104 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 104 Q C 1.934 177.981 176.000 0.079 0.000 0.977 104 Q CA 1.771 57.597 55.803 0.038 0.000 0.850 104 Q CB -0.391 28.363 28.738 0.026 0.000 0.901 104 Q HN 0.729 nan 8.270 nan 0.000 0.429 105 H N -0.130 118.963 119.070 0.039 0.000 2.293 105 H HA 0.024 4.581 4.556 0.002 0.000 0.300 105 H C 1.741 177.083 175.328 0.023 0.000 1.082 105 H CA 1.974 58.046 56.048 0.041 0.000 1.308 105 H CB 0.148 29.942 29.762 0.054 0.000 1.375 105 H HN 0.122 nan 8.280 nan 0.000 0.495 106 R N -0.192 120.306 120.500 -0.003 0.000 2.105 106 R HA -0.117 4.223 4.340 0.000 0.000 0.239 106 R C 2.345 178.596 176.300 -0.080 0.000 1.135 106 R CA 1.257 57.320 56.100 -0.062 0.000 0.967 106 R CB -0.738 29.573 30.300 0.018 0.000 0.861 106 R HN 0.356 nan 8.270 nan 0.000 0.442 107 L N 1.760 122.955 121.223 -0.046 0.000 2.027 107 L HA -0.134 4.206 4.340 0.000 0.000 0.206 107 L C 1.412 178.243 176.870 -0.065 0.000 1.074 107 L CA 1.956 56.771 54.840 -0.042 0.000 0.745 107 L CB -0.591 41.455 42.059 -0.021 0.000 0.898 107 L HN -0.009 nan 8.230 nan 0.000 0.433 108 D N -0.640 119.711 120.400 -0.082 0.000 2.182 108 D HA -0.169 4.471 4.640 0.000 0.000 0.201 108 D C 1.986 178.212 176.300 -0.123 0.000 0.986 108 D CA 0.976 54.923 54.000 -0.088 0.000 0.847 108 D CB -0.080 40.676 40.800 -0.073 0.000 0.942 108 D HN 0.479 nan 8.370 nan 0.000 0.467 109 Q N -0.511 119.173 119.800 -0.193 0.000 2.444 109 Q HA 0.141 4.481 4.340 0.000 0.000 0.206 109 Q C 1.233 177.174 176.000 -0.099 0.000 0.948 109 Q CA 0.590 56.288 55.803 -0.175 0.000 0.946 109 Q CB 0.521 29.099 28.738 -0.267 0.000 1.027 109 Q HN 0.343 nan 8.270 nan 0.000 0.513 110 G N 1.507 110.260 108.800 -0.079 0.000 2.160 110 G HA2 -0.321 3.640 3.960 0.000 0.000 0.251 110 G HA3 -0.321 3.640 3.960 0.000 0.000 0.251 110 G C 0.627 175.503 174.900 -0.041 0.000 1.008 110 G CA 0.698 45.768 45.100 -0.050 0.000 0.724 110 G HN 0.449 nan 8.290 nan 0.000 0.514 111 E N -0.725 119.446 120.200 -0.047 0.000 2.299 111 E HA 0.239 4.590 4.350 0.000 0.000 0.193 111 E C 1.510 178.100 176.600 -0.017 0.000 0.998 111 E CA 1.017 57.400 56.400 -0.029 0.000 0.851 111 E CB 0.202 29.886 29.700 -0.028 0.000 0.795 111 E HN 0.904 nan 8.360 nan 0.000 0.492 112 I N -2.692 117.867 120.570 -0.018 0.000 3.074 112 I HA 0.419 4.589 4.170 0.000 0.000 0.310 112 I C -0.026 176.084 176.117 -0.011 0.000 1.153 112 I CA -1.265 60.029 61.300 -0.009 0.000 0.993 112 I CB 2.042 40.040 38.000 -0.003 0.000 1.237 112 I HN -0.226 nan 8.210 nan 0.000 0.443 113 S N 2.482 118.178 115.700 -0.006 0.000 2.655 113 S HA 0.603 5.073 4.470 0.000 0.000 0.265 113 S C 1.137 175.735 174.600 -0.003 0.000 1.240 113 S CA -0.080 58.117 58.200 -0.005 0.000 0.986 113 S CB 1.544 64.743 63.200 -0.002 0.000 0.985 113 S HN 1.014 nan 8.310 nan 0.000 0.562 114 A N 1.145 123.964 122.820 -0.002 0.000 1.902 114 A HA 0.158 4.478 4.320 0.000 0.000 0.217 114 A C 2.181 179.770 177.584 0.008 0.000 1.181 114 A CA 1.631 53.669 52.037 0.002 0.000 0.623 114 A CB -1.837 17.165 19.000 0.003 0.000 0.818 114 A HN 1.130 nan 8.150 nan 0.000 0.443 115 G N -0.067 108.738 108.800 0.008 0.000 2.418 115 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 115 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 115 G C 1.162 176.067 174.900 0.009 0.000 1.158 115 G CA 1.178 46.284 45.100 0.009 0.000 0.771 115 G HN 0.500 nan 8.290 nan 0.000 0.545 116 D N 1.131 121.535 120.400 0.007 0.000 2.117 116 D HA -0.058 4.582 4.640 0.000 0.000 0.197 116 D C 2.846 179.152 176.300 0.010 0.000 0.987 116 D CA 1.214 55.219 54.000 0.008 0.000 0.829 116 D CB -0.352 40.451 40.800 0.006 0.000 0.961 116 D HN 0.323 nan 8.370 nan 0.000 0.460 117 A N 1.475 124.300 122.820 0.009 0.000 1.877 117 A HA -0.055 4.265 4.320 0.000 0.000 0.216 117 A C 2.388 179.982 177.584 0.017 0.000 1.186 117 A CA 2.226 54.268 52.037 0.009 0.000 0.620 117 A CB -0.732 18.271 19.000 0.005 0.000 0.822 117 A HN 0.238 nan 8.150 nan 0.000 0.443 118 A N 0.022 122.855 122.820 0.021 0.000 1.908 118 A HA -0.056 4.264 4.320 0.000 0.000 0.218 118 A C 2.385 179.987 177.584 0.031 0.000 1.181 118 A CA 2.521 54.576 52.037 0.031 0.000 0.627 118 A CB -1.374 17.643 19.000 0.028 0.000 0.818 118 A HN 1.220 nan 8.150 nan 0.000 0.445 119 V N -2.313 117.614 119.914 0.022 0.000 2.343 119 V HA -0.168 3.952 4.120 0.000 0.000 0.247 119 V C 2.162 178.274 176.094 0.031 0.000 1.051 119 V CA 2.228 64.542 62.300 0.023 0.000 1.036 119 V CB -1.312 30.521 31.823 0.016 0.000 0.654 119 V HN 0.207 nan 8.190 nan 0.000 0.451 120 V N -0.343 119.586 119.914 0.025 0.000 2.358 120 V HA -0.190 3.931 4.120 0.000 0.000 0.246 120 V C 2.805 178.914 176.094 0.025 0.000 1.047 120 V CA 2.451 64.764 62.300 0.022 0.000 1.035 120 V CB -0.642 31.189 31.823 0.012 0.000 0.658 120 V HN 0.409 nan 8.190 nan 0.000 0.452 121 M N -0.195 119.421 119.600 0.027 0.000 2.117 121 M HA -0.132 4.348 4.480 0.000 0.000 0.262 121 M C 2.295 178.646 176.300 0.086 0.000 1.065 121 M CA 1.963 57.282 55.300 0.031 0.000 1.114 121 M CB -1.525 31.097 32.600 0.038 0.000 1.361 121 M HN 0.414 nan 8.290 nan 0.000 0.408 122 T N 0.367 114.993 114.554 0.119 0.000 2.708 122 T HA -0.102 4.248 4.350 0.000 0.000 0.266 122 T C 2.058 176.894 174.700 0.227 0.000 1.037 122 T CA 1.912 64.141 62.100 0.216 0.000 1.146 122 T CB -0.216 68.715 68.868 0.104 0.000 0.865 122 T HN 0.354 nan 8.240 nan 0.000 0.435 123 S N 1.312 117.088 115.700 0.126 0.000 2.368 123 S HA -0.016 4.454 4.470 0.000 0.000 0.225 123 S C 2.578 177.228 174.600 0.084 0.000 1.030 123 S CA 0.921 59.186 58.200 0.108 0.000 0.999 123 S CB -0.559 62.681 63.200 0.067 0.000 0.844 123 S HN 0.584 nan 8.310 nan 0.000 0.459 124 A N 1.428 124.275 122.820 0.045 0.000 1.902 124 A HA -0.140 4.180 4.320 0.000 0.000 0.217 124 A C 2.144 179.706 177.584 -0.036 0.000 1.181 124 A CA 1.214 53.246 52.037 -0.009 0.000 0.623 124 A CB -0.551 18.418 19.000 -0.052 0.000 0.818 124 A HN 0.331 nan 8.150 nan 0.000 0.443 125 Q N -0.481 119.308 119.800 -0.018 0.000 2.170 125 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 125 Q C 2.095 178.018 176.000 -0.128 0.000 0.976 125 Q CA 0.860 56.595 55.803 -0.112 0.000 0.858 125 Q CB -0.346 28.319 28.738 -0.120 0.000 0.907 125 Q HN 0.673 nan 8.270 nan 0.000 0.433 126 I N 0.399 120.984 120.570 0.024 0.000 2.252 126 I HA -0.212 3.958 4.170 0.000 0.000 0.245 126 I C 1.926 178.109 176.117 0.110 0.000 1.102 126 I CA 1.309 62.655 61.300 0.076 0.000 1.385 126 I CB -1.068 37.046 38.000 0.190 0.000 1.064 126 I HN 0.174 nan 8.210 nan 0.000 0.414 127 T N 1.150 115.784 114.554 0.134 0.000 2.746 127 T HA -0.165 4.185 4.350 0.000 0.000 0.267 127 T C 1.974 176.877 174.700 0.340 0.000 1.039 127 T CA 1.189 63.444 62.100 0.258 0.000 1.142 127 T CB -0.109 68.862 68.868 0.170 0.000 0.866 127 T HN 0.131 nan 8.240 nan 0.000 0.444 128 M N 1.041 120.702 119.600 0.103 0.000 2.108 128 M HA 0.019 4.499 4.480 0.000 0.000 0.261 128 M C 2.659 179.215 176.300 0.427 0.000 1.066 128 M CA 1.449 56.773 55.300 0.039 0.000 1.107 128 M CB -1.577 30.809 32.600 -0.357 0.000 1.356 128 M HN 0.398 nan 8.290 nan 0.000 0.406 129 G N -0.979 107.952 108.800 0.218 0.000 2.880 129 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 129 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 129 G C 1.529 176.564 174.900 0.225 0.000 1.157 129 G CA -0.023 45.241 45.100 0.273 0.000 0.779 129 G HN 0.260 nan 8.290 nan 0.000 0.539 130 M N 1.442 121.115 119.600 0.121 0.000 2.082 130 M HA -0.039 4.442 4.480 0.000 0.000 0.258 130 M C -0.685 175.509 176.300 -0.176 0.000 1.069 130 M CA 1.602 56.879 55.300 -0.038 0.000 1.102 130 M CB -1.146 31.414 32.600 -0.066 0.000 1.336 130 M HN 0.038 nan 8.290 nan 0.000 0.404 131 P HA -0.135 nan 4.420 nan 0.000 0.218 131 P C 0.909 178.157 177.300 -0.086 0.000 1.149 131 P CA 1.379 64.244 63.100 -0.392 0.000 0.817 131 P CB -0.344 30.976 31.700 -0.633 0.000 0.785 132 Y N -0.135 120.223 120.300 0.097 0.000 2.163 132 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 132 Y C 2.633 178.541 175.900 0.014 0.000 1.136 132 Y CA 1.336 59.487 58.100 0.085 0.000 1.147 132 Y CB -1.476 37.014 38.460 0.050 0.000 0.987 132 Y HN -0.112 nan 8.280 nan 0.000 0.509 133 A N -0.724 122.188 122.820 0.152 0.000 1.902 133 A HA -0.153 4.167 4.320 0.000 0.000 0.217 133 A C 2.450 180.066 177.584 0.054 0.000 1.181 133 A CA 1.835 53.915 52.037 0.071 0.000 0.623 133 A CB -1.268 17.768 19.000 0.059 0.000 0.818 133 A HN 0.293 nan 8.150 nan 0.000 0.443 134 V N -0.392 119.545 119.914 0.038 0.000 2.427 134 V HA -0.172 3.948 4.120 0.000 0.000 0.248 134 V C 2.644 178.782 176.094 0.074 0.000 1.051 134 V CA 2.700 65.020 62.300 0.033 0.000 1.048 134 V CB -0.701 31.114 31.823 -0.014 0.000 0.666 134 V HN 0.641 nan 8.190 nan 0.000 0.456 135 T N -0.530 114.094 114.554 0.117 0.000 2.746 135 T HA -0.212 4.138 4.350 0.000 0.000 0.267 135 T C 1.582 176.366 174.700 0.139 0.000 1.039 135 T CA 1.929 64.128 62.100 0.165 0.000 1.142 135 T CB -0.342 68.657 68.868 0.218 0.000 0.866 135 T HN 0.713 nan 8.240 nan 0.000 0.444 136 D N 0.936 121.394 120.400 0.097 0.000 2.117 136 D HA -0.050 4.590 4.640 0.000 0.000 0.197 136 D C 2.228 178.572 176.300 0.073 0.000 0.987 136 D CA 1.143 55.181 54.000 0.062 0.000 0.829 136 D CB -0.218 40.573 40.800 -0.015 0.000 0.961 136 D HN 0.337 nan 8.370 nan 0.000 0.460 137 A N 0.030 122.888 122.820 0.063 0.000 1.933 137 A HA -0.114 4.206 4.320 0.000 0.000 0.218 137 A C 2.421 180.047 177.584 0.070 0.000 1.175 137 A CA 2.008 54.079 52.037 0.057 0.000 0.628 137 A CB -0.924 18.103 19.000 0.045 0.000 0.814 137 A HN 0.358 nan 8.150 nan 0.000 0.444 138 V N -2.992 116.977 119.914 0.091 0.000 2.951 138 V HA 0.011 4.131 4.120 0.000 0.000 0.255 138 V C 2.130 178.331 176.094 0.178 0.000 1.088 138 V CA 1.456 63.823 62.300 0.111 0.000 1.109 138 V CB -0.584 31.306 31.823 0.111 0.000 0.724 138 V HN 0.300 nan 8.190 nan 0.000 0.471 139 L N 1.573 122.906 121.223 0.183 0.000 2.131 139 L HA 0.324 4.664 4.340 0.000 0.000 0.206 139 L C 2.670 179.671 176.870 0.217 0.000 1.087 139 L CA 1.948 56.932 54.840 0.241 0.000 0.767 139 L CB -1.034 41.156 42.059 0.217 0.000 0.917 139 L HN 0.266 nan 8.230 nan 0.000 0.441 140 A N 0.670 123.571 122.820 0.136 0.000 1.909 140 A HA -0.239 4.081 4.320 0.000 0.000 0.221 140 A C 0.121 177.742 177.584 0.061 0.000 1.223 140 A CA 2.558 54.652 52.037 0.095 0.000 0.658 140 A CB -2.310 16.727 19.000 0.062 0.000 0.831 140 A HN 0.462 nan 8.150 nan 0.000 0.462 141 P HA -0.133 nan 4.420 nan 0.000 0.221 141 P C 0.923 178.141 177.300 -0.137 0.000 1.145 141 P CA 1.276 64.314 63.100 -0.103 0.000 0.795 141 P CB -0.186 31.395 31.700 -0.198 0.000 0.775 142 H N -1.629 117.476 119.070 0.059 0.000 2.544 142 H HA 0.095 4.651 4.556 0.000 0.000 0.269 142 H C 0.759 176.130 175.328 0.073 0.000 0.970 142 H CA 0.322 56.407 56.048 0.061 0.000 1.219 142 H CB 0.167 29.965 29.762 0.061 0.000 1.421 142 H HN 0.107 nan 8.280 nan 0.000 0.555 143 I N 1.753 122.431 120.570 0.181 0.000 2.352 143 I HA 0.158 4.328 4.170 0.000 0.000 0.290 143 I C 1.352 177.544 176.117 0.124 0.000 1.036 143 I CA 0.002 61.393 61.300 0.151 0.000 1.336 143 I CB 0.757 38.844 38.000 0.145 0.000 1.407 143 I HN 0.029 nan 8.210 nan 0.000 0.497 144 G N 4.486 113.368 108.800 0.136 0.000 2.695 144 G HA2 0.607 4.567 3.960 0.000 0.000 0.213 144 G HA3 0.607 4.567 3.960 0.000 0.000 0.213 144 G C 0.178 175.161 174.900 0.138 0.000 1.406 144 G CA -0.454 44.728 45.100 0.137 0.000 1.049 144 G HN 0.711 nan 8.290 nan 0.000 0.573 145 G N -1.197 107.701 108.800 0.164 0.000 2.562 145 G HA2 0.456 4.416 3.960 0.000 0.000 0.275 145 G HA3 0.456 4.416 3.960 0.000 0.000 0.275 145 G C -0.188 174.786 174.900 0.122 0.000 1.196 145 G CA -0.401 44.788 45.100 0.147 0.000 0.908 145 G HN 0.549 nan 8.290 nan 0.000 0.524 146 E N -0.658 119.595 120.200 0.090 0.000 2.415 146 E HA 0.389 4.739 4.350 0.000 0.000 0.262 146 E C 0.425 177.005 176.600 -0.033 0.000 1.038 146 E CA 0.267 56.687 56.400 0.032 0.000 0.921 146 E CB 0.933 30.668 29.700 0.059 0.000 0.950 146 E HN 0.561 nan 8.360 nan 0.000 0.438 154 P HA 0.302 nan 4.420 nan 0.000 0.268 154 P C -2.406 174.884 177.300 -0.017 0.000 1.208 154 P CA -0.367 62.722 63.100 -0.019 0.000 0.777 154 P CB -0.701 30.988 31.700 -0.019 0.000 0.875 155 P HA 0.092 nan 4.420 nan 0.000 0.275 155 P C 0.243 177.534 177.300 -0.015 0.000 1.228 155 P CA -0.099 62.989 63.100 -0.020 0.000 0.786 155 P CB 0.575 32.259 31.700 -0.026 0.000 0.927 156 A N 2.518 125.334 122.820 -0.007 0.000 2.067 156 A HA 0.036 4.356 4.320 0.000 0.000 0.219 156 A C 0.622 178.196 177.584 -0.017 0.000 1.158 156 A CA 1.398 53.431 52.037 -0.006 0.000 0.661 156 A CB -0.642 18.362 19.000 0.005 0.000 0.801 156 A HN 0.516 nan 8.150 nan 0.000 0.452 157 L N -2.152 119.058 121.223 -0.022 0.000 2.513 157 L HA 0.544 4.884 4.340 0.000 0.000 0.261 157 L C -1.308 175.537 176.870 -0.040 0.000 0.945 157 L CA 0.081 54.900 54.840 -0.036 0.000 0.848 157 L CB 2.238 44.272 42.059 -0.041 0.000 1.334 157 L HN -0.090 nan 8.230 nan 0.000 0.407 158 T N 5.410 119.931 114.554 -0.055 0.000 2.809 158 T HA 0.596 4.946 4.350 0.000 0.000 0.284 158 T C -0.745 173.894 174.700 -0.101 0.000 0.992 158 T CA -0.265 61.798 62.100 -0.061 0.000 0.957 158 T CB 0.996 69.831 68.868 -0.055 0.000 0.942 158 T HN 0.461 nan 8.240 nan 0.000 0.439 159 L N 4.665 125.810 121.223 -0.130 0.000 2.280 159 L HA 0.535 4.875 4.340 0.000 0.000 0.287 159 L C -0.642 176.062 176.870 -0.277 0.000 1.023 159 L CA -0.973 53.696 54.840 -0.285 0.000 0.819 159 L CB 1.048 42.868 42.059 -0.399 0.000 1.212 159 L HN 0.442 nan 8.230 nan 0.000 0.420 160 I N 3.966 124.389 120.570 -0.244 0.000 2.330 160 I HA 0.312 4.482 4.170 0.000 0.000 0.289 160 I C -0.235 175.831 176.117 -0.084 0.000 1.001 160 I CA -0.253 61.002 61.300 -0.076 0.000 1.193 160 I CB 0.964 38.972 38.000 0.014 0.000 1.345 160 I HN 0.293 nan 8.210 nan 0.000 0.461 161 F N 3.685 123.579 119.950 -0.094 0.000 2.399 161 F HA 0.267 4.794 4.527 -0.000 0.000 0.334 161 F C 1.010 176.907 175.800 0.161 0.000 1.097 161 F CA -0.600 57.370 58.000 -0.050 0.000 1.076 161 F CB 0.972 39.895 39.000 -0.130 0.000 1.162 161 F HN 0.358 nan 8.300 nan 0.000 0.495 162 D N 4.753 125.379 120.400 0.376 0.000 2.441 162 D HA 0.299 4.939 4.640 0.000 0.000 0.221 162 D C -0.158 176.429 176.300 0.478 0.000 1.156 162 D CA 0.185 54.425 54.000 0.401 0.000 0.896 162 D CB -0.005 40.995 40.800 0.333 0.000 1.028 162 D HN 0.585 nan 8.370 nan 0.000 0.509 163 R N 1.206 121.969 120.500 0.437 0.000 1.324 163 R HA -0.166 4.175 4.340 0.000 0.000 0.434 163 R C -0.478 176.029 176.300 0.346 0.000 1.325 163 R CA -0.090 56.211 56.100 0.334 0.000 1.172 163 R CB -0.566 29.827 30.300 0.156 0.000 3.276 163 R HN 0.617 nan 8.270 nan 0.000 0.517 164 H N 2.839 121.931 119.070 0.037 0.000 2.567 164 H HA 0.276 4.832 4.556 -0.000 0.000 0.345 164 H C -1.883 173.265 175.328 -0.300 0.000 1.169 164 H CA -2.178 53.758 56.048 -0.186 0.000 1.227 164 H CB 1.994 31.526 29.762 -0.383 0.000 1.607 164 H HN 0.211 nan 8.280 nan 0.000 0.534 165 P HA -0.148 nan 4.420 nan 0.000 0.218 165 P C 1.604 178.851 177.300 -0.089 0.000 1.146 165 P CA 1.726 64.639 63.100 -0.311 0.000 0.813 165 P CB -0.134 31.372 31.700 -0.324 0.000 0.778 166 I N -4.560 116.122 120.570 0.186 0.000 2.916 166 I HA -0.091 4.079 4.170 0.000 0.000 0.267 166 I C 1.908 178.043 176.117 0.029 0.000 1.263 166 I CA 1.130 62.482 61.300 0.087 0.000 1.471 166 I CB -0.928 37.102 38.000 0.049 0.000 1.089 166 I HN -0.185 nan 8.210 nan 0.000 0.468 167 A N 1.822 124.670 122.820 0.047 0.000 1.877 167 A HA 0.023 4.343 4.320 0.000 0.000 0.216 167 A C 2.515 180.178 177.584 0.132 0.000 1.186 167 A CA 1.962 54.102 52.037 0.172 0.000 0.620 167 A CB -0.840 18.265 19.000 0.176 0.000 0.822 167 A HN 0.580 nan 8.150 nan 0.000 0.443 168 A N -1.383 121.406 122.820 -0.051 0.000 2.081 168 A HA 0.391 4.712 4.320 0.000 0.000 0.214 168 A C 1.825 179.278 177.584 -0.220 0.000 1.158 168 A CA 0.658 52.633 52.037 -0.103 0.000 0.724 168 A CB -0.214 18.736 19.000 -0.083 0.000 0.826 168 A HN 0.407 nan 8.150 nan 0.000 0.463 169 L N -1.317 119.808 121.223 -0.163 0.000 2.585 169 L HA 0.237 4.577 4.340 0.000 0.000 0.226 169 L C 1.654 178.500 176.870 -0.041 0.000 1.113 169 L CA 0.226 54.954 54.840 -0.187 0.000 0.876 169 L CB 0.587 42.606 42.059 -0.066 0.000 1.072 169 L HN 0.482 nan 8.230 nan 0.000 0.468 170 L N -3.080 118.126 121.223 -0.028 0.000 2.437 170 L HA 0.124 4.464 4.340 0.000 0.000 0.188 170 L C 1.941 178.784 176.870 -0.046 0.000 1.123 170 L CA 0.898 55.737 54.840 -0.002 0.000 0.981 170 L CB -0.249 41.788 42.059 -0.037 0.000 1.935 170 L HN -0.064 nan 8.230 nan 0.000 0.494 171 C N -0.028 119.192 119.300 -0.133 0.000 2.462 171 C HA -0.085 4.375 4.460 0.000 0.000 0.278 171 C C 2.503 177.341 174.990 -0.252 0.000 1.253 171 C CA 1.145 59.969 59.018 -0.323 0.000 1.713 171 C CB -1.130 26.199 27.740 -0.685 0.000 2.049 171 C HN 0.634 nan 8.230 nan 0.000 0.477 172 Y N 1.176 121.431 120.300 -0.074 0.000 2.242 172 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 172 Y C -0.093 175.795 175.900 -0.021 0.000 1.137 172 Y CA 1.634 59.714 58.100 -0.034 0.000 1.181 172 Y CB -1.770 36.658 38.460 -0.054 0.000 0.989 172 Y HN 0.325 nan 8.280 nan 0.000 0.527 173 P HA -0.169 nan 4.420 nan 0.000 0.216 173 P C 1.395 178.786 177.300 0.151 0.000 1.153 173 P CA 2.236 65.435 63.100 0.164 0.000 0.848 173 P CB -0.075 31.780 31.700 0.258 0.000 0.787 174 A N -0.055 122.821 122.820 0.093 0.000 1.933 174 A HA -0.103 4.217 4.320 0.000 0.000 0.218 174 A C 2.276 179.890 177.584 0.051 0.000 1.175 174 A CA 2.006 54.097 52.037 0.090 0.000 0.628 174 A CB -1.570 17.433 19.000 0.005 0.000 0.814 174 A HN 0.184 nan 8.150 nan 0.000 0.444 175 A N -0.645 122.149 122.820 -0.043 0.000 1.930 175 A HA -0.103 4.217 4.320 0.000 0.000 0.217 175 A C 2.178 179.746 177.584 -0.026 0.000 1.175 175 A CA 1.263 53.255 52.037 -0.075 0.000 0.627 175 A CB -0.378 18.532 19.000 -0.150 0.000 0.815 175 A HN 0.354 nan 8.150 nan 0.000 0.443 176 R N -1.484 119.034 120.500 0.030 0.000 2.115 176 R HA -0.112 4.228 4.340 0.000 0.000 0.230 176 R C 1.963 178.296 176.300 0.055 0.000 1.111 176 R CA 1.500 57.624 56.100 0.039 0.000 0.976 176 R CB -1.049 29.290 30.300 0.064 0.000 0.870 176 R HN 0.768 nan 8.270 nan 0.000 0.445 177 Y N 1.514 121.800 120.300 -0.023 0.000 2.145 177 Y HA -0.128 4.423 4.550 0.000 0.000 0.286 177 Y C 1.984 177.845 175.900 -0.066 0.000 1.145 177 Y CA 1.297 59.373 58.100 -0.040 0.000 1.148 177 Y CB -0.590 37.840 38.460 -0.051 0.000 0.981 177 Y HN -0.089 nan 8.280 nan 0.000 0.507 178 L N -0.308 120.679 121.223 -0.393 0.000 2.191 178 L HA -0.215 4.125 4.340 0.000 0.000 0.212 178 L C 2.058 178.755 176.870 -0.288 0.000 1.103 178 L CA 0.913 55.474 54.840 -0.465 0.000 0.769 178 L CB -0.454 41.446 42.059 -0.265 0.000 0.908 178 L HN 0.299 nan 8.230 nan 0.000 0.438 179 M N -0.773 118.726 119.600 -0.168 0.000 2.618 179 M HA 0.143 4.623 4.480 0.000 0.000 0.240 179 M C 1.595 177.839 176.300 -0.093 0.000 1.123 179 M CA 0.857 56.096 55.300 -0.102 0.000 1.060 179 M CB -0.698 31.872 32.600 -0.049 0.000 1.535 179 M HN 0.399 nan 8.290 nan 0.000 0.507 180 G N 0.589 109.315 108.800 -0.124 0.000 2.159 180 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 180 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 180 G C 0.745 175.636 174.900 -0.015 0.000 0.977 180 G CA 0.723 45.777 45.100 -0.076 0.000 0.652 180 G HN 0.564 nan 8.290 nan 0.000 0.531 181 S N -1.128 114.574 115.700 0.002 0.000 2.572 181 S HA 0.740 5.210 4.470 0.000 0.000 0.228 181 S C 0.495 175.127 174.600 0.054 0.000 0.963 181 S CA 0.148 58.360 58.200 0.021 0.000 0.939 181 S CB 0.367 63.570 63.200 0.004 0.000 0.804 181 S HN 0.487 nan 8.310 nan 0.000 0.480 182 M N 1.918 121.576 119.600 0.097 0.000 2.470 182 M HA 0.320 4.800 4.480 0.000 0.000 0.285 182 M C -0.920 175.478 176.300 0.163 0.000 1.213 182 M CA -0.397 54.976 55.300 0.121 0.000 0.901 182 M CB 2.681 35.372 32.600 0.152 0.000 1.718 182 M HN 0.283 nan 8.290 nan 0.000 0.469 183 T N -1.546 113.056 114.554 0.080 0.000 2.913 183 T HA 0.433 4.783 4.350 0.000 0.000 0.287 183 T C -1.900 172.744 174.700 -0.093 0.000 1.008 183 T CA -1.463 60.661 62.100 0.039 0.000 1.067 183 T CB 0.967 69.828 68.868 -0.011 0.000 0.996 183 T HN 0.469 nan 8.240 nan 0.000 0.513 184 P HA -0.096 nan 4.420 nan 0.000 0.220 184 P C 1.104 178.237 177.300 -0.278 0.000 1.148 184 P CA 1.009 63.803 63.100 -0.511 0.000 0.803 184 P CB 0.204 31.488 31.700 -0.694 0.000 0.782 185 Q N 0.370 120.023 119.800 -0.245 0.000 2.119 185 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 185 Q C 2.479 178.419 176.000 -0.100 0.000 0.972 185 Q CA 2.011 57.719 55.803 -0.159 0.000 0.847 185 Q CB -1.144 27.578 28.738 -0.027 0.000 0.903 185 Q HN 0.228 nan 8.270 nan 0.000 0.433 186 A N -0.024 122.712 122.820 -0.140 0.000 1.898 186 A HA -0.108 4.212 4.320 0.000 0.000 0.216 186 A C 2.294 179.709 177.584 -0.282 0.000 1.181 186 A CA 1.217 53.100 52.037 -0.257 0.000 0.620 186 A CB -0.695 18.170 19.000 -0.225 0.000 0.819 186 A HN 0.217 nan 8.150 nan 0.000 0.442 187 V N 0.254 120.120 119.914 -0.079 0.000 2.332 187 V HA -0.263 3.857 4.120 0.000 0.000 0.248 187 V C 2.498 178.612 176.094 0.032 0.000 1.055 187 V CA 1.967 64.323 62.300 0.093 0.000 1.038 187 V CB -0.734 31.175 31.823 0.144 0.000 0.651 187 V HN 0.570 nan 8.190 nan 0.000 0.450 188 L N -0.235 120.942 121.223 -0.077 0.000 2.217 188 L HA -0.069 4.272 4.340 0.000 0.000 0.211 188 L C 2.632 179.472 176.870 -0.051 0.000 1.107 188 L CA 1.092 55.852 54.840 -0.134 0.000 0.783 188 L CB -0.670 41.294 42.059 -0.158 0.000 0.919 188 L HN 0.366 nan 8.230 nan 0.000 0.442 189 A N -0.036 122.734 122.820 -0.083 0.000 1.898 189 A HA -0.173 4.147 4.320 0.000 0.000 0.216 189 A C 1.957 179.524 177.584 -0.029 0.000 1.181 189 A CA 1.212 53.193 52.037 -0.094 0.000 0.620 189 A CB -0.571 18.306 19.000 -0.206 0.000 0.819 189 A HN 0.254 nan 8.150 nan 0.000 0.442 190 F N 0.008 119.961 119.950 0.006 0.000 2.134 190 F HA -0.121 4.406 4.527 0.000 0.000 0.299 190 F C 2.505 178.301 175.800 -0.007 0.000 1.097 190 F CA 0.928 58.934 58.000 0.009 0.000 1.264 190 F CB -0.979 38.031 39.000 0.016 0.000 1.001 190 F HN 0.021 nan 8.300 nan 0.000 0.479 191 V N 0.003 120.012 119.914 0.159 0.000 2.332 191 V HA -0.307 3.813 4.120 0.000 0.000 0.248 191 V C 2.589 178.705 176.094 0.037 0.000 1.055 191 V CA 1.790 64.118 62.300 0.047 0.000 1.038 191 V CB -1.386 30.395 31.823 -0.071 0.000 0.651 191 V HN 0.348 nan 8.190 nan 0.000 0.450 192 A N -0.751 122.090 122.820 0.035 0.000 2.070 192 A HA -0.064 4.256 4.320 0.000 0.000 0.220 192 A C 2.019 179.633 177.584 0.051 0.000 1.159 192 A CA 1.352 53.411 52.037 0.037 0.000 0.656 192 A CB -0.410 18.611 19.000 0.035 0.000 0.800 192 A HN 0.557 nan 8.150 nan 0.000 0.453 193 L N -0.385 120.887 121.223 0.081 0.000 2.607 193 L HA 0.255 4.595 4.340 0.000 0.000 0.228 193 L C 0.030 176.944 176.870 0.073 0.000 1.123 193 L CA -0.381 54.511 54.840 0.086 0.000 0.890 193 L CB -0.096 42.042 42.059 0.132 0.000 1.103 193 L HN 0.243 nan 8.230 nan 0.000 0.468 194 I N 1.857 122.465 120.570 0.064 0.000 2.668 194 I HA -0.004 4.166 4.170 0.000 0.000 0.285 194 I C -1.802 174.338 176.117 0.038 0.000 1.168 194 I CA -1.481 59.847 61.300 0.047 0.000 1.424 194 I CB 0.219 38.242 38.000 0.039 0.000 1.377 194 I HN -0.150 nan 8.210 nan 0.000 0.560 195 P HA 0.124 nan 4.420 nan 0.000 0.269 195 P C -2.442 174.875 177.300 0.028 0.000 1.215 195 P CA -0.976 62.139 63.100 0.025 0.000 0.780 195 P CB -0.161 31.547 31.700 0.013 0.000 0.898 196 P HA -0.009 nan 4.420 nan 0.000 0.264 196 P C -0.380 176.939 177.300 0.032 0.000 1.183 196 P CA 0.624 63.741 63.100 0.027 0.000 0.763 196 P CB -0.084 31.631 31.700 0.025 0.000 0.807 197 T N 4.814 119.384 114.554 0.026 0.000 2.751 197 T HA 0.160 4.510 4.350 0.000 0.000 0.290 197 T C 0.638 175.362 174.700 0.040 0.000 0.919 197 T CA -0.139 61.976 62.100 0.025 0.000 1.136 197 T CB -0.425 68.434 68.868 -0.015 0.000 0.875 197 T HN 0.174 nan 8.240 nan 0.000 0.532 198 L N 5.706 126.969 121.223 0.066 0.000 2.467 198 L HA 0.252 4.592 4.340 0.000 0.000 0.270 198 L C -1.805 175.127 176.870 0.103 0.000 1.205 198 L CA -1.987 52.906 54.840 0.089 0.000 0.828 198 L CB -0.106 42.024 42.059 0.118 0.000 1.101 198 L HN 0.336 nan 8.230 nan 0.000 0.479 199 P HA 0.049 nan 4.420 nan 0.000 0.268 199 P C 0.436 177.848 177.300 0.187 0.000 1.208 199 P CA 0.428 63.611 63.100 0.138 0.000 0.777 199 P CB 0.573 32.347 31.700 0.123 0.000 0.875 200 G N 0.935 109.897 108.800 0.269 0.000 2.176 200 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 200 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 200 G C 0.072 175.182 174.900 0.350 0.000 1.024 200 G CA -0.014 45.263 45.100 0.296 0.000 0.755 200 G HN 0.563 nan 8.290 nan 0.000 0.507 201 T N 1.909 116.659 114.554 0.326 0.000 2.863 201 T HA 0.325 4.676 4.350 0.000 0.000 0.299 201 T C 0.324 175.227 174.700 0.338 0.000 0.973 201 T CA -0.322 61.954 62.100 0.293 0.000 0.994 201 T CB 0.180 69.091 68.868 0.072 0.000 0.961 201 T HN 0.361 nan 8.240 nan 0.000 0.552 202 N N 4.041 123.018 118.700 0.461 0.000 2.422 202 N HA 0.386 5.126 4.740 0.000 0.000 0.266 202 N C -0.544 175.245 175.510 0.466 0.000 1.007 202 N CA -0.287 53.059 53.050 0.493 0.000 0.941 202 N CB 1.650 40.374 38.487 0.396 0.000 1.115 202 N HN 0.510 nan 8.380 nan 0.000 0.492 203 I N 1.855 122.659 120.570 0.390 0.000 2.406 203 I HA 0.283 4.453 4.170 0.000 0.000 0.290 203 I C -0.288 176.039 176.117 0.351 0.000 0.999 203 I CA -1.018 60.469 61.300 0.313 0.000 1.124 203 I CB 2.065 40.130 38.000 0.109 0.000 1.289 203 I HN -0.017 nan 8.210 nan 0.000 0.441 204 V N 7.284 127.386 119.914 0.313 0.000 2.347 204 V HA 0.412 4.532 4.120 0.000 0.000 0.280 204 V C 0.162 176.390 176.094 0.224 0.000 1.021 204 V CA -0.438 62.028 62.300 0.276 0.000 0.847 204 V CB 1.366 33.308 31.823 0.198 0.000 0.990 204 V HN 0.485 nan 8.190 nan 0.000 0.444 205 L N 3.810 125.152 121.223 0.197 0.000 2.344 205 L HA 0.800 5.140 4.340 0.000 0.000 0.272 205 L C 0.838 177.814 176.870 0.178 0.000 1.035 205 L CA -0.426 54.504 54.840 0.149 0.000 0.807 205 L CB 1.529 43.674 42.059 0.145 0.000 1.237 205 L HN 0.704 nan 8.230 nan 0.000 0.442 206 G N 0.385 109.291 108.800 0.177 0.000 2.389 206 G HA2 0.679 4.639 3.960 0.000 0.000 0.328 206 G HA3 0.679 4.639 3.960 0.000 0.000 0.328 206 G C -1.176 173.832 174.900 0.180 0.000 1.133 206 G CA -0.404 44.900 45.100 0.339 0.000 0.891 206 G HN 0.729 nan 8.290 nan 0.000 0.485 207 A N 0.618 123.559 122.820 0.201 0.000 2.342 207 A HA 0.835 5.155 4.320 0.000 0.000 0.323 207 A C -1.238 176.402 177.584 0.093 0.000 1.125 207 A CA -0.593 51.505 52.037 0.102 0.000 0.785 207 A CB 1.800 20.844 19.000 0.072 0.000 1.221 207 A HN 1.334 nan 8.150 nan 0.000 0.463 208 L N 2.861 124.101 121.223 0.028 0.000 2.611 208 L HA 0.566 4.906 4.340 0.000 0.000 0.260 208 L C -2.841 174.043 176.870 0.023 0.000 0.924 208 L CA -1.011 53.829 54.840 -0.001 0.000 0.901 208 L CB 2.023 44.000 42.059 -0.137 0.000 1.369 208 L HN 0.473 nan 8.230 nan 0.000 0.415 209 P HA 0.134 nan 4.420 nan 0.000 0.266 209 P C 0.351 177.697 177.300 0.076 0.000 1.195 209 P CA 0.071 63.200 63.100 0.048 0.000 0.768 209 P CB 0.672 32.394 31.700 0.037 0.000 0.838 210 E N 2.414 122.660 120.200 0.076 0.000 2.097 210 E HA -0.299 4.052 4.350 0.000 0.000 0.196 210 E C 1.312 177.955 176.600 0.072 0.000 1.000 210 E CA 1.682 58.133 56.400 0.085 0.000 0.804 210 E CB -0.060 29.664 29.700 0.040 0.000 0.740 210 E HN 0.579 nan 8.360 nan 0.000 0.454 211 D N 0.097 120.527 120.400 0.049 0.000 2.097 211 D HA -0.229 4.411 4.640 0.000 0.000 0.195 211 D C 1.806 178.136 176.300 0.051 0.000 0.989 211 D CA 0.888 54.910 54.000 0.037 0.000 0.827 211 D CB -0.433 40.382 40.800 0.025 0.000 0.966 211 D HN 0.087 nan 8.370 nan 0.000 0.456 212 R N -0.001 120.534 120.500 0.059 0.000 2.092 212 R HA -0.089 4.251 4.340 0.000 0.000 0.231 212 R C 2.461 178.821 176.300 0.100 0.000 1.119 212 R CA 1.081 57.217 56.100 0.059 0.000 0.970 212 R CB -1.412 28.915 30.300 0.044 0.000 0.864 212 R HN 0.605 nan 8.270 nan 0.000 0.440 213 H N 0.240 119.304 119.070 -0.011 0.000 2.293 213 H HA -0.003 4.552 4.556 -0.001 0.000 0.300 213 H C 2.164 177.474 175.328 -0.030 0.000 1.082 213 H CA 1.470 57.500 56.048 -0.030 0.000 1.308 213 H CB 0.064 29.799 29.762 -0.044 0.000 1.375 213 H HN 0.038 nan 8.280 nan 0.000 0.495 214 I N 0.924 121.533 120.570 0.067 0.000 2.208 214 I HA -0.297 3.873 4.170 0.000 0.000 0.245 214 I C 1.833 177.960 176.117 0.017 0.000 1.097 214 I CA 1.309 62.601 61.300 -0.013 0.000 1.363 214 I CB -0.215 37.774 38.000 -0.018 0.000 1.051 214 I HN 0.396 nan 8.210 nan 0.000 0.413 215 D N 0.508 120.931 120.400 0.038 0.000 2.117 215 D HA -0.127 4.513 4.640 0.000 0.000 0.198 215 D C 2.335 178.658 176.300 0.038 0.000 0.982 215 D CA 1.096 55.114 54.000 0.031 0.000 0.828 215 D CB -0.190 40.628 40.800 0.030 0.000 0.967 215 D HN 0.325 nan 8.370 nan 0.000 0.464 216 R N 0.003 120.539 120.500 0.061 0.000 2.061 216 R HA -0.081 4.259 4.340 0.000 0.000 0.230 216 R C 2.313 178.650 176.300 0.061 0.000 1.140 216 R CA 0.420 56.557 56.100 0.061 0.000 0.940 216 R CB -0.693 29.650 30.300 0.072 0.000 0.839 216 R HN 0.074 nan 8.270 nan 0.000 0.429 217 L N 1.438 122.711 121.223 0.083 0.000 2.030 217 L HA -0.204 4.137 4.340 0.000 0.000 0.222 217 L C 0.832 177.718 176.870 0.025 0.000 1.082 217 L CA 1.955 56.827 54.840 0.053 0.000 0.785 217 L CB -0.896 41.154 42.059 -0.014 0.000 0.895 217 L HN 0.200 nan 8.230 nan 0.000 0.439 218 A N -0.541 122.286 122.820 0.011 0.000 3.017 218 A HA 0.028 4.349 4.320 0.000 0.000 0.283 218 A C 1.315 178.903 177.584 0.005 0.000 1.892 218 A CA 0.400 52.437 52.037 0.000 0.000 1.469 218 A CB -0.667 18.332 19.000 -0.002 0.000 0.999 218 A HN 0.574 nan 8.150 nan 0.000 0.605 219 K N 0.170 120.573 120.400 0.005 0.000 2.424 219 K HA 0.133 4.453 4.320 0.000 0.000 0.198 219 K C 0.357 176.955 176.600 -0.002 0.000 1.190 219 K CA 0.333 56.624 56.287 0.007 0.000 0.935 219 K CB 0.461 32.972 32.500 0.018 0.000 1.087 219 K HN 0.537 nan 8.250 nan 0.000 0.524 225 E N 0.542 120.636 120.200 -0.176 0.000 2.374 225 E HA 0.596 4.947 4.350 0.000 0.000 0.260 225 E C -0.043 176.253 176.600 -0.507 0.000 1.101 225 E CA -0.123 55.913 56.400 -0.605 0.000 0.907 225 E CB 1.092 30.448 29.700 -0.574 0.000 1.014 225 E HN 0.157 nan 8.360 nan 0.000 0.427 226 R N 1.101 121.155 120.500 -0.744 0.000 2.686 226 R HA 0.278 4.618 4.340 0.000 0.000 0.283 226 R C -1.065 175.084 176.300 -0.251 0.000 0.978 226 R CA -1.160 54.754 56.100 -0.312 0.000 0.897 226 R CB 1.254 31.482 30.300 -0.119 0.000 1.192 226 R HN 0.296 nan 8.270 nan 0.000 0.457 227 L N 2.981 124.131 121.223 -0.121 0.000 2.515 227 L HA 0.096 4.436 4.340 0.000 0.000 0.281 227 L C -0.575 176.303 176.870 0.013 0.000 1.131 227 L CA 0.705 55.513 54.840 -0.052 0.000 0.905 227 L CB -0.165 41.871 42.059 -0.038 0.000 1.246 227 L HN 0.455 nan 8.230 nan 0.000 0.463 228 D N 4.343 124.784 120.400 0.068 0.000 2.464 228 D HA 0.124 4.764 4.640 0.000 0.000 0.243 228 D C 0.786 177.130 176.300 0.074 0.000 1.104 228 D CA -0.444 53.622 54.000 0.110 0.000 0.883 228 D CB 1.076 42.004 40.800 0.213 0.000 1.050 228 D HN 0.377 nan 8.370 nan 0.000 0.524 229 L N 3.132 124.372 121.223 0.028 0.000 2.201 229 L HA 0.021 4.361 4.340 0.000 0.000 0.212 229 L C 2.407 179.273 176.870 -0.007 0.000 1.105 229 L CA 1.295 56.130 54.840 -0.008 0.000 0.775 229 L CB -0.732 41.318 42.059 -0.016 0.000 0.913 229 L HN 0.515 nan 8.230 nan 0.000 0.440 230 A N -1.186 121.641 122.820 0.012 0.000 1.898 230 A HA -0.218 4.102 4.320 0.000 0.000 0.216 230 A C 2.275 179.862 177.584 0.005 0.000 1.181 230 A CA 1.798 53.834 52.037 -0.001 0.000 0.620 230 A CB -0.473 18.527 19.000 0.000 0.000 0.819 230 A HN 0.355 nan 8.150 nan 0.000 0.442 231 M N -0.556 119.072 119.600 0.048 0.000 2.132 231 M HA -0.021 4.460 4.480 0.000 0.000 0.263 231 M C 1.824 178.164 176.300 0.067 0.000 1.065 231 M CA 1.529 56.877 55.300 0.079 0.000 1.122 231 M CB -0.723 31.980 32.600 0.172 0.000 1.365 231 M HN 0.316 nan 8.290 nan 0.000 0.411 232 L N 0.511 121.753 121.223 0.033 0.000 2.042 232 L HA -0.035 4.305 4.340 0.000 0.000 0.210 232 L C 2.301 179.115 176.870 -0.093 0.000 1.076 232 L CA 2.277 57.063 54.840 -0.091 0.000 0.749 232 L CB -1.235 40.700 42.059 -0.207 0.000 0.893 232 L HN 0.346 nan 8.230 nan 0.000 0.432 233 A N -0.532 122.250 122.820 -0.062 0.000 1.902 233 A HA -0.086 4.234 4.320 0.000 0.000 0.217 233 A C 2.455 180.013 177.584 -0.043 0.000 1.181 233 A CA 1.784 53.792 52.037 -0.050 0.000 0.623 233 A CB -1.191 17.784 19.000 -0.043 0.000 0.818 233 A HN 0.586 nan 8.150 nan 0.000 0.443 234 A N -0.438 122.355 122.820 -0.045 0.000 1.877 234 A HA -0.092 4.228 4.320 0.000 0.000 0.216 234 A C 2.099 179.643 177.584 -0.067 0.000 1.186 234 A CA 1.758 53.757 52.037 -0.062 0.000 0.620 234 A CB -0.554 18.405 19.000 -0.067 0.000 0.822 234 A HN 0.566 nan 8.150 nan 0.000 0.443 235 I N -0.418 120.121 120.570 -0.052 0.000 2.394 235 I HA -0.140 4.031 4.170 0.000 0.000 0.251 235 I C 2.389 178.547 176.117 0.067 0.000 1.136 235 I CA 1.202 62.465 61.300 -0.061 0.000 1.425 235 I CB -0.289 37.669 38.000 -0.070 0.000 1.079 235 I HN 0.238 nan 8.210 nan 0.000 0.425 236 R N -0.307 120.220 120.500 0.046 0.000 2.075 236 R HA -0.137 4.203 4.340 0.000 0.000 0.232 236 R C 2.476 178.817 176.300 0.068 0.000 1.126 236 R CA 1.445 57.600 56.100 0.091 0.000 0.963 236 R CB -0.446 29.893 30.300 0.065 0.000 0.858 236 R HN 0.319 nan 8.270 nan 0.000 0.435 237 R N 0.741 121.246 120.500 0.008 0.000 2.073 237 R HA -0.114 4.226 4.340 0.000 0.000 0.234 237 R C 2.049 178.326 176.300 -0.040 0.000 1.134 237 R CA 1.448 57.537 56.100 -0.019 0.000 0.952 237 R CB -0.230 30.040 30.300 -0.050 0.000 0.850 237 R HN 0.046 nan 8.270 nan 0.000 0.433 238 V N 0.377 120.242 119.914 -0.083 0.000 2.287 238 V HA -0.272 3.848 4.120 0.000 0.000 0.248 238 V C 1.940 177.920 176.094 -0.189 0.000 1.053 238 V CA 1.834 64.031 62.300 -0.172 0.000 1.027 238 V CB -0.639 31.022 31.823 -0.271 0.000 0.646 238 V HN 0.370 nan 8.190 nan 0.000 0.447 239 Y N 1.078 121.336 120.300 -0.069 0.000 2.352 239 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 239 Y C 2.445 178.333 175.900 -0.020 0.000 1.136 239 Y CA 1.306 59.383 58.100 -0.038 0.000 1.227 239 Y CB -0.910 37.540 38.460 -0.016 0.000 0.991 239 Y HN 0.268 nan 8.280 nan 0.000 0.545 240 G N -0.215 108.651 108.800 0.110 0.000 2.404 240 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 240 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 240 G C 1.646 176.559 174.900 0.022 0.000 1.174 240 G CA 0.876 46.015 45.100 0.065 0.000 0.780 240 G HN 0.345 nan 8.290 nan 0.000 0.537 241 L N -0.169 121.042 121.223 -0.021 0.000 2.083 241 L HA -0.040 4.300 4.340 0.000 0.000 0.209 241 L C 2.690 179.522 176.870 -0.063 0.000 1.083 241 L CA 0.530 55.338 54.840 -0.053 0.000 0.752 241 L CB -0.458 41.544 42.059 -0.094 0.000 0.899 241 L HN 0.248 nan 8.230 nan 0.000 0.433 242 L N 0.438 121.616 121.223 -0.074 0.000 2.012 242 L HA -0.169 4.171 4.340 0.000 0.000 0.210 242 L C 2.664 179.525 176.870 -0.016 0.000 1.073 242 L CA 2.117 56.911 54.840 -0.077 0.000 0.748 242 L CB -0.785 41.214 42.059 -0.100 0.000 0.891 242 L HN 0.133 nan 8.230 nan 0.000 0.431 243 A N -0.313 122.526 122.820 0.031 0.000 1.908 243 A HA -0.238 4.082 4.320 0.000 0.000 0.218 243 A C 2.091 179.699 177.584 0.039 0.000 1.181 243 A CA 1.989 54.051 52.037 0.042 0.000 0.627 243 A CB -0.883 18.155 19.000 0.063 0.000 0.818 243 A HN 0.639 nan 8.150 nan 0.000 0.445 244 N N -0.358 118.366 118.700 0.040 0.000 2.244 244 N HA -0.086 4.654 4.740 0.000 0.000 0.183 244 N C 1.676 177.245 175.510 0.100 0.000 1.016 244 N CA 1.783 54.872 53.050 0.066 0.000 0.866 244 N CB -0.719 37.798 38.487 0.050 0.000 0.980 244 N HN 0.521 nan 8.380 nan 0.000 0.430 245 T N 0.621 115.202 114.554 0.046 0.000 2.777 245 T HA -0.023 4.327 4.350 0.000 0.000 0.266 245 T C 2.174 176.970 174.700 0.161 0.000 1.040 245 T CA 0.698 62.842 62.100 0.072 0.000 1.141 245 T CB -0.254 68.551 68.868 -0.106 0.000 0.868 245 T HN -0.036 nan 8.240 nan 0.000 0.444 246 V N 1.629 121.588 119.914 0.075 0.000 2.295 246 V HA -0.155 3.966 4.120 0.000 0.000 0.246 246 V C 2.677 178.824 176.094 0.087 0.000 1.049 246 V CA 1.641 63.976 62.300 0.058 0.000 1.024 246 V CB -0.552 31.268 31.823 -0.005 0.000 0.648 246 V HN 0.233 nan 8.190 nan 0.000 0.447 247 R N -0.277 120.278 120.500 0.091 0.000 2.073 247 R HA -0.205 4.135 4.340 0.000 0.000 0.234 247 R C 2.231 178.620 176.300 0.147 0.000 1.134 247 R CA 2.025 58.179 56.100 0.090 0.000 0.952 247 R CB -1.173 29.176 30.300 0.082 0.000 0.850 247 R HN 0.592 nan 8.270 nan 0.000 0.433 248 Y N 0.538 120.885 120.300 0.078 0.000 2.114 248 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 248 Y C 1.748 177.716 175.900 0.113 0.000 1.165 248 Y CA 2.263 60.430 58.100 0.110 0.000 1.148 248 Y CB -0.312 38.253 38.460 0.174 0.000 0.972 248 Y HN 0.092 nan 8.280 nan 0.000 0.504 249 L N -0.139 121.230 121.223 0.243 0.000 2.093 249 L HA -0.221 4.119 4.340 0.000 0.000 0.208 249 L C 2.421 179.300 176.870 0.015 0.000 1.085 249 L CA 1.501 56.411 54.840 0.117 0.000 0.755 249 L CB -0.590 41.602 42.059 0.222 0.000 0.904 249 L HN 0.292 nan 8.230 nan 0.000 0.435 250 Q N -1.173 118.644 119.800 0.029 0.000 2.369 250 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 250 Q C 1.920 177.909 176.000 -0.018 0.000 0.963 250 Q CA 0.792 56.598 55.803 0.004 0.000 0.894 250 Q CB -0.011 28.732 28.738 0.008 0.000 0.965 250 Q HN 0.530 nan 8.270 nan 0.000 0.475 251 C N 0.054 119.331 119.300 -0.040 0.000 2.673 251 C HA 0.274 4.735 4.460 0.000 0.000 0.274 251 C C 1.489 176.413 174.990 -0.109 0.000 1.276 251 C CA 0.408 59.392 59.018 -0.057 0.000 1.701 251 C CB -0.918 26.797 27.740 -0.042 0.000 1.836 251 C HN 0.778 nan 8.230 nan 0.000 0.596 252 G N 0.496 109.219 108.800 -0.129 0.000 2.141 252 G HA2 -0.107 3.854 3.960 0.000 0.000 0.242 252 G HA3 -0.107 3.854 3.960 0.000 0.000 0.242 252 G C 0.349 175.094 174.900 -0.258 0.000 0.982 252 G CA -0.044 44.969 45.100 -0.145 0.000 0.662 252 G HN 0.796 nan 8.290 nan 0.000 0.527 253 G N -0.085 108.408 108.800 -0.512 0.000 2.398 253 G HA2 0.497 4.457 3.960 0.000 0.000 0.246 253 G HA3 0.497 4.457 3.960 0.000 0.000 0.246 253 G C 0.247 174.877 174.900 -0.450 0.000 1.289 253 G CA 0.997 45.518 45.100 -0.965 0.000 0.869 253 G HN 1.296 nan 8.290 nan 0.000 0.543 254 S N 3.104 118.686 115.700 -0.197 0.000 2.669 254 S HA 0.271 4.741 4.470 0.000 0.000 0.315 254 S C 1.101 175.722 174.600 0.035 0.000 1.106 254 S CA -0.905 57.260 58.200 -0.057 0.000 1.107 254 S CB 0.168 63.293 63.200 -0.125 0.000 0.990 254 S HN 0.753 nan 8.310 nan 0.000 0.471 255 W N 6.292 127.554 121.300 -0.064 0.000 2.342 255 W HA -0.173 4.487 4.660 0.001 0.000 0.297 255 W C 1.001 177.471 176.519 -0.082 0.000 1.213 255 W CA 0.829 58.007 57.345 -0.278 0.000 1.251 255 W CB -0.571 28.176 29.460 -1.188 0.000 1.136 255 W HN 0.663 nan 8.180 nan 0.000 0.526 256 R N 0.818 120.622 120.500 -1.160 0.000 2.115 256 R HA -0.146 4.194 4.340 0.000 0.000 0.230 256 R C 2.387 178.459 176.300 -0.381 0.000 1.111 256 R CA 1.857 57.283 56.100 -1.123 0.000 0.976 256 R CB -0.509 29.099 30.300 -1.153 0.000 0.870 256 R HN 0.338 nan 8.270 nan 0.000 0.445 257 E N 0.555 120.610 120.200 -0.242 0.000 2.152 257 E HA -0.152 4.198 4.350 0.000 0.000 0.192 257 E C 0.434 177.032 176.600 -0.004 0.000 0.983 257 E CA 1.063 57.402 56.400 -0.102 0.000 0.818 257 E CB 0.275 29.919 29.700 -0.092 0.000 0.758 257 E HN 0.243 nan 8.360 nan 0.000 0.467 258 D N -0.403 120.036 120.400 0.065 0.000 2.369 258 D HA -0.056 4.584 4.640 0.000 0.000 0.211 258 D C 1.108 177.510 176.300 0.169 0.000 1.077 258 D CA -0.213 53.848 54.000 0.102 0.000 0.842 258 D CB -0.438 40.444 40.800 0.137 0.000 0.947 258 D HN 0.361 nan 8.370 nan 0.000 0.509 259 W N 2.092 123.418 121.300 0.043 0.000 2.325 259 W HA -0.185 4.475 4.660 -0.000 0.000 0.299 259 W C 1.612 178.183 176.519 0.086 0.000 1.215 259 W CA 1.788 59.209 57.345 0.126 0.000 1.244 259 W CB -0.167 29.395 29.460 0.171 0.000 1.140 259 W HN 0.059 nan 8.180 nan 0.000 0.523 260 G N 0.098 108.973 108.800 0.126 0.000 2.625 260 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 260 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 260 G C 1.303 176.180 174.900 -0.039 0.000 1.132 260 G CA 0.291 45.399 45.100 0.014 0.000 0.782 260 G HN 0.446 nan 8.290 nan 0.000 0.538 261 Q N -0.593 119.189 119.800 -0.030 0.000 2.444 261 Q HA 0.257 4.597 4.340 0.000 0.000 0.206 261 Q C 2.032 178.053 176.000 0.036 0.000 0.948 261 Q CA 0.027 55.833 55.803 0.005 0.000 0.946 261 Q CB 0.138 28.845 28.738 -0.052 0.000 1.027 261 Q HN 0.460 nan 8.270 nan 0.000 0.513 262 L N -0.665 120.489 121.223 -0.116 0.000 2.189 262 L HA -0.030 4.310 4.340 0.000 0.000 0.199 262 L C 2.138 178.896 176.870 -0.186 0.000 1.074 262 L CA 0.375 55.107 54.840 -0.179 0.000 0.783 262 L CB -0.365 41.434 42.059 -0.433 0.000 0.955 262 L HN 0.046 nan 8.230 nan 0.000 0.460 263 S N 0.536 116.093 115.700 -0.239 0.000 2.468 263 S HA -0.282 4.188 4.470 0.000 0.000 0.261 263 S C 1.485 176.030 174.600 -0.092 0.000 1.127 263 S CA 1.654 59.762 58.200 -0.155 0.000 1.092 263 S CB -0.839 62.303 63.200 -0.097 0.000 0.945 263 S HN 0.634 nan 8.310 nan 0.000 0.463 264 G N 1.108 109.866 108.800 -0.070 0.000 3.782 264 G HA2 0.447 4.407 3.960 0.000 0.000 0.288 264 G HA3 0.447 4.407 3.960 0.000 0.000 0.288 264 G C 0.119 174.983 174.900 -0.060 0.000 1.300 264 G CA 0.121 45.191 45.100 -0.050 0.000 1.261 264 G HN 0.371 nan 8.290 nan 0.000 0.591 275 Q N 0.121 119.948 119.800 0.044 0.000 2.323 275 Q HA 0.541 4.881 4.340 0.000 0.000 0.271 275 Q C 0.195 176.213 176.000 0.030 0.000 1.048 275 Q CA -0.574 55.251 55.803 0.037 0.000 0.792 275 Q CB 2.362 31.121 28.738 0.035 0.000 1.280 275 Q HN 0.532 nan 8.270 nan 0.000 0.441 276 S N 0.607 116.314 115.700 0.012 0.000 2.503 276 S HA 0.005 4.475 4.470 0.000 0.000 0.215 276 S C 0.707 175.271 174.600 -0.059 0.000 1.003 276 S CA 0.233 58.424 58.200 -0.014 0.000 0.910 276 S CB 0.086 63.272 63.200 -0.023 0.000 0.790 276 S HN 0.750 nan 8.310 nan 0.000 0.514 277 N N 1.112 119.771 118.700 -0.068 0.000 2.301 277 N HA 0.484 5.224 4.740 0.000 0.000 0.247 277 N C -0.377 175.113 175.510 -0.034 0.000 1.347 277 N CA 0.127 53.121 53.050 -0.094 0.000 0.844 277 N CB 0.612 38.961 38.487 -0.229 0.000 1.332 277 N HN 0.429 nan 8.380 nan 0.000 0.494 278 A N -0.714 122.103 122.820 -0.005 0.000 2.602 278 A HA 0.891 5.211 4.320 0.000 0.000 0.290 278 A C 0.271 177.868 177.584 0.023 0.000 1.114 278 A CA -0.177 51.868 52.037 0.013 0.000 0.683 278 A CB 0.930 19.942 19.000 0.020 0.000 1.281 278 A HN 0.988 nan 8.150 nan 0.000 0.416 279 G N -0.244 108.572 108.800 0.026 0.000 2.757 279 G HA2 0.163 4.124 3.960 0.000 0.000 0.638 279 G HA3 0.163 4.124 3.960 0.000 0.000 0.638 279 G C -2.477 172.444 174.900 0.035 0.000 1.344 279 G CA -0.182 44.937 45.100 0.032 0.000 0.855 279 G HN 1.137 nan 8.290 nan 0.000 0.537 280 P HA 0.404 nan 4.420 nan 0.000 0.279 280 P C -0.131 177.207 177.300 0.063 0.000 1.282 280 P CA -0.709 62.417 63.100 0.045 0.000 0.788 280 P CB 0.702 32.429 31.700 0.045 0.000 1.139 281 R N 0.793 121.332 120.500 0.065 0.000 2.401 281 R HA 0.266 4.606 4.340 0.000 0.000 0.299 281 R C -1.943 174.454 176.300 0.162 0.000 1.064 281 R CA -1.153 55.006 56.100 0.099 0.000 1.000 281 R CB -0.533 29.797 30.300 0.049 0.000 0.973 281 R HN 0.352 nan 8.270 nan 0.000 0.438 282 P HA -0.001 nan 4.420 nan 0.000 0.274 282 P C -0.995 176.486 177.300 0.303 0.000 1.246 282 P CA -0.256 62.982 63.100 0.230 0.000 0.795 282 P CB 0.466 32.287 31.700 0.201 0.000 1.006 283 H N 1.804 120.950 119.070 0.126 0.000 2.652 283 H HA 0.102 4.659 4.556 0.000 0.000 0.349 283 H C 1.264 176.609 175.328 0.028 0.000 1.099 283 H CA 0.030 56.141 56.048 0.104 0.000 1.417 283 H CB 0.749 30.541 29.762 0.050 0.000 1.457 283 H HN 0.415 nan 8.280 nan 0.000 0.568 284 I N 3.429 124.020 120.570 0.035 0.000 2.423 284 I HA -0.192 3.978 4.170 0.000 0.000 0.254 284 I C 2.011 178.198 176.117 0.117 0.000 1.151 284 I CA 1.680 62.930 61.300 -0.084 0.000 1.421 284 I CB -0.316 37.644 38.000 -0.067 0.000 1.079 284 I HN 0.778 nan 8.210 nan 0.000 0.431 285 G N -0.360 108.671 108.800 0.384 0.000 2.559 285 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 285 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 285 G C 0.857 175.767 174.900 0.017 0.000 1.126 285 G CA 0.622 45.790 45.100 0.114 0.000 0.778 285 G HN 0.415 nan 8.290 nan 0.000 0.543 286 D N 0.248 120.678 120.400 0.050 0.000 2.463 286 D HA 0.125 4.765 4.640 0.000 0.000 0.224 286 D C 1.030 177.326 176.300 -0.006 0.000 1.174 286 D CA 0.236 54.241 54.000 0.008 0.000 0.829 286 D CB 0.648 41.466 40.800 0.029 0.000 0.993 286 D HN 0.394 nan 8.370 nan 0.000 0.497 287 T N -3.363 111.175 114.554 -0.027 0.000 2.910 287 T HA 0.411 4.761 4.350 0.000 0.000 0.287 287 T C 1.425 176.060 174.700 -0.108 0.000 1.050 287 T CA -0.702 61.353 62.100 -0.075 0.000 1.011 287 T CB 1.278 70.077 68.868 -0.114 0.000 1.195 287 T HN -0.167 nan 8.240 nan 0.000 0.540 288 L N -0.335 120.754 121.223 -0.223 0.000 2.187 288 L HA 0.009 4.349 4.340 0.000 0.000 0.213 288 L C 2.185 178.980 176.870 -0.125 0.000 1.100 288 L CA 1.220 55.927 54.840 -0.222 0.000 0.765 288 L CB -0.719 41.179 42.059 -0.268 0.000 0.904 288 L HN 0.604 nan 8.230 nan 0.000 0.437 289 F N -0.642 119.359 119.950 0.085 0.000 2.250 289 F HA -0.248 4.279 4.527 0.001 0.000 0.301 289 F C 2.776 178.678 175.800 0.169 0.000 1.077 289 F CA 1.634 59.750 58.000 0.193 0.000 1.348 289 F CB -1.282 37.808 39.000 0.149 0.000 1.040 289 F HN 0.004 nan 8.300 nan 0.000 0.509 290 T N 0.098 114.741 114.554 0.147 0.000 2.881 290 T HA -0.119 4.231 4.350 0.000 0.000 0.270 290 T C 1.966 176.613 174.700 -0.088 0.000 1.068 290 T CA 0.962 63.060 62.100 -0.004 0.000 1.131 290 T CB -0.338 68.503 68.868 -0.046 0.000 0.871 290 T HN 0.215 nan 8.240 nan 0.000 0.479 291 L N -0.496 120.592 121.223 -0.225 0.000 2.376 291 L HA 0.112 4.452 4.340 0.000 0.000 0.219 291 L C 0.831 177.338 176.870 -0.606 0.000 1.133 291 L CA 0.690 55.254 54.840 -0.460 0.000 0.816 291 L CB -0.305 41.296 42.059 -0.764 0.000 0.933 291 L HN 0.263 nan 8.230 nan 0.000 0.449 292 F N -0.684 119.313 119.950 0.079 0.000 2.819 292 F HA 0.220 4.747 4.527 0.000 0.000 0.294 292 F C 1.642 177.591 175.800 0.248 0.000 1.166 292 F CA -0.196 57.847 58.000 0.072 0.000 1.374 292 F CB -0.255 38.759 39.000 0.023 0.000 0.956 292 F HN -0.109 nan 8.300 nan 0.000 0.509 293 R N 0.994 121.624 120.500 0.216 0.000 2.586 293 R HA 0.482 4.822 4.340 0.000 0.000 0.306 293 R C 0.311 176.682 176.300 0.119 0.000 1.079 293 R CA -0.166 56.040 56.100 0.176 0.000 1.083 293 R CB -0.177 30.067 30.300 -0.092 0.000 1.306 293 R HN 0.209 nan 8.270 nan 0.000 0.567 294 A N 1.657 124.543 122.820 0.109 0.000 2.425 294 A HA 0.236 4.556 4.320 0.000 0.000 0.249 294 A C -1.496 176.129 177.584 0.067 0.000 1.084 294 A CA -1.274 50.809 52.037 0.077 0.000 0.781 294 A CB 0.384 19.414 19.000 0.049 0.000 1.019 294 A HN 0.236 nan 8.150 nan 0.000 0.490 295 P HA -0.199 nan 4.420 nan 0.000 0.218 295 P C 0.628 177.970 177.300 0.071 0.000 1.148 295 P CA 1.515 64.651 63.100 0.060 0.000 0.822 295 P CB 0.180 31.909 31.700 0.048 0.000 0.784 296 E N 0.046 120.275 120.200 0.049 0.000 2.209 296 E HA -0.099 4.251 4.350 0.000 0.000 0.196 296 E C 1.935 178.579 176.600 0.073 0.000 0.993 296 E CA 0.890 57.319 56.400 0.049 0.000 0.819 296 E CB -0.777 28.914 29.700 -0.015 0.000 0.745 296 E HN 0.333 nan 8.360 nan 0.000 0.477 297 L N 0.144 121.365 121.223 -0.004 0.000 2.592 297 L HA 0.197 4.537 4.340 0.000 0.000 0.227 297 L C 0.133 177.150 176.870 0.244 0.000 1.127 297 L CA -0.165 54.673 54.840 -0.002 0.000 0.884 297 L CB -0.042 41.862 42.059 -0.260 0.000 1.065 297 L HN 0.025 nan 8.230 nan 0.000 0.457 298 L N 0.097 121.390 121.223 0.116 0.000 2.325 298 L HA 0.626 4.966 4.340 0.000 0.000 0.278 298 L C 0.452 177.108 176.870 -0.358 0.000 1.023 298 L CA -0.552 54.238 54.840 -0.083 0.000 0.811 298 L CB 1.542 43.614 42.059 0.022 0.000 1.249 298 L HN -0.081 nan 8.230 nan 0.000 0.431 299 A N 3.543 125.905 122.820 -0.762 0.000 2.313 299 A HA 0.453 4.773 4.320 0.000 0.000 0.261 299 A C -1.667 175.780 177.584 -0.228 0.000 1.090 299 A CA -1.180 50.406 52.037 -0.752 0.000 0.807 299 A CB 0.006 18.550 19.000 -0.760 0.000 1.055 299 A HN 0.646 nan 8.150 nan 0.000 0.492 300 P HA -0.220 nan 4.420 nan 0.000 0.218 300 P C 0.979 178.258 177.300 -0.035 0.000 1.152 300 P CA 1.772 64.856 63.100 -0.026 0.000 0.857 300 P CB -0.111 31.593 31.700 0.007 0.000 0.787 301 N N -1.101 117.567 118.700 -0.054 0.000 2.609 301 N HA -0.063 4.677 4.740 0.000 0.000 0.190 301 N C 1.372 176.865 175.510 -0.027 0.000 1.157 301 N CA 1.422 54.450 53.050 -0.037 0.000 0.918 301 N CB -0.949 37.513 38.487 -0.042 0.000 0.978 301 N HN 0.266 nan 8.380 nan 0.000 0.448 302 G N -0.393 108.386 108.800 -0.036 0.000 2.253 302 G HA2 -0.254 3.707 3.960 0.000 0.000 0.251 302 G HA3 -0.254 3.707 3.960 0.000 0.000 0.251 302 G C -0.238 174.686 174.900 0.040 0.000 0.998 302 G CA 0.361 45.466 45.100 0.008 0.000 0.621 302 G HN 0.485 nan 8.290 nan 0.000 0.524 303 D N 0.151 120.541 120.400 -0.017 0.000 2.354 303 D HA 0.471 5.112 4.640 0.000 0.000 0.247 303 D C 0.578 176.821 176.300 -0.094 0.000 1.138 303 D CA -0.467 53.528 54.000 -0.009 0.000 0.958 303 D CB 1.327 42.090 40.800 -0.062 0.000 1.144 303 D HN 0.171 nan 8.370 nan 0.000 0.458 304 L N 1.938 123.105 121.223 -0.092 0.000 2.416 304 L HA 0.074 4.414 4.340 0.000 0.000 0.272 304 L C -0.475 176.326 176.870 -0.116 0.000 1.161 304 L CA -0.007 54.780 54.840 -0.088 0.000 0.845 304 L CB -0.018 41.905 42.059 -0.226 0.000 1.119 304 L HN 0.208 nan 8.230 nan 0.000 0.464 305 Y N 4.104 124.433 120.300 0.049 0.000 2.578 305 Y HA -0.025 4.525 4.550 0.000 0.000 0.339 305 Y C 1.816 177.519 175.900 -0.328 0.000 1.231 305 Y CA 0.390 58.417 58.100 -0.120 0.000 1.461 305 Y CB 0.189 38.570 38.460 -0.132 0.000 1.323 305 Y HN 0.640 nan 8.280 nan 0.000 0.590 306 N N 0.917 119.409 118.700 -0.346 0.000 2.223 306 N HA -0.185 4.555 4.740 0.000 0.000 0.185 306 N C 1.984 176.785 175.510 -1.181 0.000 1.016 306 N CA 1.293 53.828 53.050 -0.858 0.000 0.863 306 N CB -0.214 37.626 38.487 -1.078 0.000 0.983 306 N HN 0.568 nan 8.380 nan 0.000 0.429 307 V N 0.668 120.069 119.914 -0.855 0.000 2.490 307 V HA -0.199 3.921 4.120 0.000 0.000 0.250 307 V C 1.547 177.391 176.094 -0.417 0.000 1.061 307 V CA 1.588 63.533 62.300 -0.592 0.000 1.064 307 V CB -0.485 30.957 31.823 -0.634 0.000 0.670 307 V HN 0.053 nan 8.190 nan 0.000 0.461 308 F N 0.656 120.504 119.950 -0.170 0.000 2.416 308 F HA 0.274 4.801 4.527 0.000 0.000 0.296 308 F C 2.405 178.073 175.800 -0.221 0.000 1.099 308 F CA 0.766 58.668 58.000 -0.163 0.000 1.427 308 F CB -1.312 37.618 39.000 -0.117 0.000 1.079 308 F HN 0.212 nan 8.300 nan 0.000 0.536 309 A N -0.183 122.579 122.820 -0.097 0.000 1.930 309 A HA -0.144 4.176 4.320 0.000 0.000 0.217 309 A C 1.970 179.656 177.584 0.171 0.000 1.175 309 A CA 1.143 53.177 52.037 -0.005 0.000 0.627 309 A CB -1.118 17.882 19.000 -0.000 0.000 0.815 309 A HN 0.439 nan 8.150 nan 0.000 0.443 310 W N -0.261 121.077 121.300 0.063 0.000 2.388 310 W HA -0.002 4.658 4.660 -0.000 0.000 0.294 310 W C 2.711 179.238 176.519 0.013 0.000 1.212 310 W CA 0.654 58.029 57.345 0.049 0.000 1.271 310 W CB -1.168 28.291 29.460 -0.001 0.000 1.126 310 W HN 0.453 nan 8.180 nan 0.000 0.535 311 A N 0.171 123.091 122.820 0.167 0.000 1.930 311 A HA -0.126 4.194 4.320 0.000 0.000 0.217 311 A C 2.137 179.677 177.584 -0.073 0.000 1.175 311 A CA 1.299 53.355 52.037 0.030 0.000 0.627 311 A CB -0.941 18.045 19.000 -0.025 0.000 0.815 311 A HN 0.231 nan 8.150 nan 0.000 0.443 312 L N -0.613 120.508 121.223 -0.170 0.000 2.217 312 L HA -0.132 4.208 4.340 0.000 0.000 0.211 312 L C 1.778 178.661 176.870 0.021 0.000 1.107 312 L CA 1.001 55.656 54.840 -0.308 0.000 0.783 312 L CB -0.593 40.870 42.059 -0.993 0.000 0.919 312 L HN 0.291 nan 8.230 nan 0.000 0.442 313 D N -0.112 120.447 120.400 0.265 0.000 2.144 313 D HA -0.132 4.508 4.640 0.000 0.000 0.200 313 D C 2.336 178.770 176.300 0.224 0.000 0.978 313 D CA 1.040 55.277 54.000 0.395 0.000 0.833 313 D CB -0.017 41.009 40.800 0.377 0.000 0.961 313 D HN 0.107 nan 8.370 nan 0.000 0.470 314 V N 1.152 121.151 119.914 0.142 0.000 2.358 314 V HA -0.195 3.925 4.120 0.000 0.000 0.246 314 V C 2.483 178.616 176.094 0.064 0.000 1.047 314 V CA 0.906 63.256 62.300 0.084 0.000 1.035 314 V CB -0.416 31.438 31.823 0.052 0.000 0.658 314 V HN 0.124 nan 8.190 nan 0.000 0.452 315 L N 0.972 122.215 121.223 0.034 0.000 2.042 315 L HA -0.137 4.203 4.340 0.000 0.000 0.210 315 L C 2.451 179.368 176.870 0.078 0.000 1.076 315 L CA 2.436 57.271 54.840 -0.007 0.000 0.749 315 L CB -0.883 41.101 42.059 -0.125 0.000 0.893 315 L HN 0.227 nan 8.230 nan 0.000 0.432 316 A N -0.597 122.362 122.820 0.231 0.000 1.877 316 A HA -0.278 4.043 4.320 0.000 0.000 0.216 316 A C 2.442 180.138 177.584 0.186 0.000 1.186 316 A CA 2.030 54.266 52.037 0.332 0.000 0.620 316 A CB -0.645 18.650 19.000 0.491 0.000 0.822 316 A HN 0.505 nan 8.150 nan 0.000 0.443 317 K N -0.842 119.645 120.400 0.145 0.000 2.026 317 K HA -0.156 4.164 4.320 0.000 0.000 0.208 317 K C 2.257 178.886 176.600 0.049 0.000 1.048 317 K CA 1.297 57.637 56.287 0.089 0.000 0.929 317 K CB -0.095 32.450 32.500 0.075 0.000 0.713 317 K HN 0.251 nan 8.250 nan 0.000 0.439 318 R N 0.505 121.027 120.500 0.036 0.000 2.075 318 R HA -0.057 4.283 4.340 0.000 0.000 0.232 318 R C 2.319 178.602 176.300 -0.029 0.000 1.126 318 R CA 1.177 57.279 56.100 0.003 0.000 0.963 318 R CB -0.619 29.682 30.300 0.001 0.000 0.858 318 R HN 0.324 nan 8.270 nan 0.000 0.435 319 L N 0.960 122.173 121.223 -0.018 0.000 2.240 319 L HA 0.008 4.348 4.340 0.000 0.000 0.211 319 L C 2.630 179.481 176.870 -0.032 0.000 1.106 319 L CA 0.739 55.551 54.840 -0.046 0.000 0.793 319 L CB -0.425 41.613 42.059 -0.035 0.000 0.927 319 L HN 0.183 nan 8.230 nan 0.000 0.446 320 R N 0.534 121.043 120.500 0.015 0.000 2.152 320 R HA -0.114 4.226 4.340 0.000 0.000 0.232 320 R C 1.910 178.183 176.300 -0.045 0.000 1.117 320 R CA 1.636 57.745 56.100 0.015 0.000 0.981 320 R CB -0.554 29.779 30.300 0.056 0.000 0.870 320 R HN 0.360 nan 8.270 nan 0.000 0.451 321 S N -0.286 115.368 115.700 -0.078 0.000 2.556 321 S HA 0.203 4.674 4.470 0.000 0.000 0.216 321 S C 0.775 175.179 174.600 -0.326 0.000 0.970 321 S CA -0.592 57.522 58.200 -0.143 0.000 0.912 321 S CB -0.004 63.148 63.200 -0.079 0.000 0.790 321 S HN 0.172 nan 8.310 nan 0.000 0.504 322 M N 2.786 122.218 119.600 -0.279 0.000 2.242 322 M HA 0.259 4.739 4.480 0.000 0.000 0.344 322 M C -0.270 175.794 176.300 -0.393 0.000 1.140 322 M CA -0.044 55.055 55.300 -0.335 0.000 1.160 322 M CB 0.453 32.923 32.600 -0.217 0.000 1.491 322 M HN 0.213 nan 8.290 nan 0.000 0.459 323 H N 2.197 121.267 119.070 0.000 0.000 2.623 323 H HA 0.416 4.972 4.556 0.000 0.000 0.299 323 H C -1.009 174.234 175.328 -0.142 0.000 1.052 323 H CA -0.409 55.602 56.048 -0.062 0.000 1.231 323 H CB 0.356 30.200 29.762 0.136 0.000 1.389 323 H HN 0.327 nan 8.280 nan 0.000 0.469 324 V N 4.985 124.730 119.914 -0.282 0.000 2.483 324 V HA 0.391 4.511 4.120 0.000 0.000 0.295 324 V C -0.281 175.486 176.094 -0.545 0.000 1.035 324 V CA -0.597 61.573 62.300 -0.217 0.000 0.896 324 V CB 1.061 32.830 31.823 -0.090 0.000 0.986 324 V HN 0.429 nan 8.190 nan 0.000 0.447 325 F N 3.478 123.479 119.950 0.085 0.000 2.588 325 F HA 0.672 5.199 4.527 -0.000 0.000 0.314 325 F C -0.338 175.497 175.800 0.059 0.000 1.069 325 F CA -0.994 57.045 58.000 0.065 0.000 0.931 325 F CB 1.770 40.805 39.000 0.058 0.000 1.260 325 F HN 0.135 nan 8.300 nan 0.000 0.465 326 I N 3.345 124.045 120.570 0.216 0.000 2.406 326 I HA 0.371 4.541 4.170 0.000 0.000 0.290 326 I C -0.992 175.176 176.117 0.084 0.000 0.999 326 I CA -0.727 60.653 61.300 0.132 0.000 1.124 326 I CB 1.505 39.559 38.000 0.090 0.000 1.289 326 I HN 0.382 nan 8.210 nan 0.000 0.441 327 L N 6.256 127.498 121.223 0.032 0.000 2.296 327 L HA 0.485 4.825 4.340 0.000 0.000 0.286 327 L C -0.340 176.427 176.870 -0.171 0.000 1.023 327 L CA -0.106 54.659 54.840 -0.126 0.000 0.812 327 L CB 1.289 43.177 42.059 -0.285 0.000 1.223 327 L HN 0.430 nan 8.230 nan 0.000 0.421 328 D N 3.248 123.551 120.400 -0.163 0.000 2.336 328 D HA 0.063 4.703 4.640 0.000 0.000 0.249 328 D C -0.021 176.171 176.300 -0.180 0.000 1.213 328 D CA 0.311 54.253 54.000 -0.096 0.000 0.870 328 D CB 0.473 41.242 40.800 -0.051 0.000 1.076 328 D HN 0.520 nan 8.370 nan 0.000 0.483 329 Y N 1.381 121.660 120.300 -0.036 0.000 2.466 329 Y HA 0.068 4.619 4.550 0.001 0.000 0.272 329 Y C 0.999 176.874 175.900 -0.042 0.000 1.169 329 Y CA -0.172 57.900 58.100 -0.046 0.000 1.285 329 Y CB 0.342 38.755 38.460 -0.079 0.000 1.078 329 Y HN 0.340 nan 8.280 nan 0.000 0.523 330 D N 1.875 122.321 120.400 0.077 0.000 2.801 330 D HA 0.079 4.719 4.640 0.000 0.000 0.232 330 D C -0.220 176.095 176.300 0.025 0.000 1.128 330 D CA 0.161 54.189 54.000 0.046 0.000 1.003 330 D CB -0.548 40.271 40.800 0.032 0.000 1.110 330 D HN 0.532 nan 8.370 nan 0.000 0.477 331 Q N -1.382 118.435 119.800 0.030 0.000 2.841 331 Q HA 0.270 4.610 4.340 0.000 0.000 0.309 331 Q C -0.786 175.227 176.000 0.020 0.000 0.868 331 Q CA -1.087 54.723 55.803 0.013 0.000 0.760 331 Q CB -0.012 28.721 28.738 -0.009 0.000 1.454 331 Q HN 0.082 nan 8.270 nan 0.000 0.449 332 S N -0.628 115.078 115.700 0.010 0.000 2.589 332 S HA 0.215 4.685 4.470 0.000 0.000 0.265 332 S C -1.857 172.751 174.600 0.014 0.000 1.342 332 S CA -0.294 57.914 58.200 0.012 0.000 1.005 332 S CB 0.453 63.655 63.200 0.004 0.000 0.909 332 S HN 0.545 nan 8.310 nan 0.000 0.555 333 P HA -0.046 nan 4.420 nan 0.000 0.215 333 P C 1.587 178.886 177.300 -0.001 0.000 1.153 333 P CA 1.978 65.091 63.100 0.021 0.000 0.853 333 P CB -0.248 31.463 31.700 0.018 0.000 0.788 334 A N -0.398 122.417 122.820 -0.009 0.000 1.930 334 A HA -0.041 4.279 4.320 0.000 0.000 0.217 334 A C 2.453 180.020 177.584 -0.028 0.000 1.175 334 A CA 1.908 53.933 52.037 -0.019 0.000 0.627 334 A CB -1.808 17.182 19.000 -0.017 0.000 0.815 334 A HN 0.269 nan 8.150 nan 0.000 0.443 335 G N -0.746 108.039 108.800 -0.025 0.000 2.421 335 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 335 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 335 G C 1.586 176.449 174.900 -0.061 0.000 1.171 335 G CA 1.327 46.405 45.100 -0.037 0.000 0.775 335 G HN 0.513 nan 8.290 nan 0.000 0.543 336 C N -0.174 119.087 119.300 -0.065 0.000 2.429 336 C HA 0.040 4.500 4.460 0.000 0.000 0.277 336 C C 2.812 177.732 174.990 -0.117 0.000 1.262 336 C CA 0.885 59.826 59.018 -0.129 0.000 1.733 336 C CB -0.853 26.831 27.740 -0.093 0.000 2.010 336 C HN 0.551 nan 8.230 nan 0.000 0.483 337 R N 1.091 121.549 120.500 -0.069 0.000 2.080 337 R HA -0.161 4.179 4.340 0.000 0.000 0.236 337 R C 1.572 177.830 176.300 -0.071 0.000 1.137 337 R CA 2.212 58.273 56.100 -0.065 0.000 0.943 337 R CB -0.449 29.822 30.300 -0.049 0.000 0.846 337 R HN 0.457 nan 8.270 nan 0.000 0.431 338 D N 0.071 120.434 120.400 -0.063 0.000 2.224 338 D HA -0.062 4.578 4.640 0.000 0.000 0.205 338 D C 1.658 177.917 176.300 -0.067 0.000 0.965 338 D CA 1.235 55.200 54.000 -0.058 0.000 0.852 338 D CB -0.126 40.646 40.800 -0.046 0.000 0.947 338 D HN 0.399 nan 8.370 nan 0.000 0.494 339 A N 0.707 123.478 122.820 -0.082 0.000 1.898 339 A HA -0.104 4.216 4.320 0.000 0.000 0.216 339 A C 2.103 179.626 177.584 -0.102 0.000 1.181 339 A CA 0.814 52.798 52.037 -0.090 0.000 0.620 339 A CB -0.597 18.335 19.000 -0.113 0.000 0.819 339 A HN 0.240 nan 8.150 nan 0.000 0.442 340 L N -0.813 120.340 121.223 -0.118 0.000 2.056 340 L HA -0.067 4.273 4.340 0.000 0.000 0.207 340 L C 2.183 178.990 176.870 -0.105 0.000 1.078 340 L CA 1.764 56.535 54.840 -0.115 0.000 0.749 340 L CB -0.638 41.357 42.059 -0.106 0.000 0.901 340 L HN 0.308 nan 8.230 nan 0.000 0.433 341 L N -0.351 120.819 121.223 -0.089 0.000 2.042 341 L HA -0.238 4.102 4.340 0.000 0.000 0.210 341 L C 2.610 179.429 176.870 -0.084 0.000 1.076 341 L CA 1.982 56.773 54.840 -0.081 0.000 0.749 341 L CB -0.985 41.035 42.059 -0.066 0.000 0.893 341 L HN 0.507 nan 8.230 nan 0.000 0.432 342 Q N -0.395 119.359 119.800 -0.077 0.000 2.084 342 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 342 Q C 2.276 178.222 176.000 -0.090 0.000 0.978 342 Q CA 1.967 57.728 55.803 -0.068 0.000 0.844 342 Q CB -0.317 28.390 28.738 -0.052 0.000 0.898 342 Q HN 0.617 nan 8.270 nan 0.000 0.426 343 L N 0.049 121.203 121.223 -0.116 0.000 2.083 343 L HA -0.161 4.179 4.340 0.000 0.000 0.209 343 L C 2.438 179.130 176.870 -0.297 0.000 1.083 343 L CA 1.512 56.241 54.840 -0.186 0.000 0.752 343 L CB -0.620 41.323 42.059 -0.193 0.000 0.899 343 L HN 0.167 nan 8.230 nan 0.000 0.433 344 T N -0.938 113.479 114.554 -0.228 0.000 2.897 344 T HA -0.160 4.190 4.350 0.000 0.000 0.271 344 T C 2.069 176.664 174.700 -0.175 0.000 1.084 344 T CA 1.403 63.374 62.100 -0.215 0.000 1.123 344 T CB -0.051 68.735 68.868 -0.137 0.000 0.865 344 T HN 0.306 nan 8.240 nan 0.000 0.496 345 S N 0.445 116.063 115.700 -0.137 0.000 2.383 345 S HA -0.001 4.469 4.470 0.000 0.000 0.227 345 S C 1.980 176.529 174.600 -0.085 0.000 1.026 345 S CA 1.000 59.145 58.200 -0.091 0.000 0.981 345 S CB -0.238 62.924 63.200 -0.062 0.000 0.818 345 S HN 0.608 nan 8.310 nan 0.000 0.472 346 G N 0.715 109.449 108.800 -0.109 0.000 3.383 346 G HA2 0.384 4.344 3.960 0.000 0.000 0.251 346 G HA3 0.384 4.344 3.960 0.000 0.000 0.251 346 G C 0.042 174.916 174.900 -0.044 0.000 1.203 346 G CA -0.300 44.778 45.100 -0.038 0.000 0.852 346 G HN 0.299 nan 8.290 nan 0.000 0.531 347 M N 0.499 120.013 119.600 -0.143 0.000 2.478 347 M HA 0.327 4.807 4.480 0.000 0.000 0.327 347 M C -0.314 175.951 176.300 -0.058 0.000 1.187 347 M CA -0.729 54.507 55.300 -0.107 0.000 1.022 347 M CB 2.525 35.003 32.600 -0.204 0.000 1.629 347 M HN -0.247 nan 8.290 nan 0.000 0.461 348 V N 2.813 122.688 119.914 -0.066 0.000 2.455 348 V HA 0.116 4.237 4.120 0.000 0.000 0.273 348 V C 0.064 176.145 176.094 -0.022 0.000 1.045 348 V CA -0.332 61.908 62.300 -0.098 0.000 0.976 348 V CB 0.439 32.097 31.823 -0.275 0.000 0.993 348 V HN 0.806 nan 8.190 nan 0.000 0.475 349 Q N 2.511 122.286 119.800 -0.042 0.000 2.193 349 Q HA 0.691 5.031 4.340 0.000 0.000 0.246 349 Q C 0.091 176.051 176.000 -0.067 0.000 0.959 349 Q CA -0.620 55.156 55.803 -0.044 0.000 0.904 349 Q CB 2.039 30.731 28.738 -0.076 0.000 1.238 349 Q HN 0.917 nan 8.270 nan 0.000 0.469 350 T N -2.880 111.635 114.554 -0.065 0.000 2.901 350 T HA 0.409 4.759 4.350 0.000 0.000 0.293 350 T C -0.505 174.115 174.700 -0.133 0.000 1.084 350 T CA -0.933 61.119 62.100 -0.079 0.000 1.008 350 T CB 1.189 70.086 68.868 0.048 0.000 1.170 350 T HN 0.412 nan 8.240 nan 0.000 0.509 351 H N -0.171 118.935 119.070 0.059 0.000 2.509 351 H HA 0.591 5.147 4.556 0.000 0.000 0.359 351 H C 0.475 175.842 175.328 0.065 0.000 1.253 351 H CA -0.278 55.801 56.048 0.052 0.000 1.373 351 H CB 1.567 31.356 29.762 0.045 0.000 1.555 351 H HN 0.709 nan 8.280 nan 0.000 0.586 352 V N -1.069 118.965 119.914 0.201 0.000 2.975 352 V HA 0.276 4.397 4.120 0.000 0.000 0.318 352 V C 1.293 177.475 176.094 0.146 0.000 1.077 352 V CA -0.302 62.092 62.300 0.158 0.000 1.000 352 V CB 1.334 33.233 31.823 0.127 0.000 1.066 352 V HN 0.955 nan 8.190 nan 0.000 0.452 353 T N -1.427 113.212 114.554 0.142 0.000 3.014 353 T HA 0.120 4.470 4.350 0.000 0.000 0.263 353 T C 0.806 175.555 174.700 0.082 0.000 1.078 353 T CA 0.979 63.137 62.100 0.096 0.000 1.135 353 T CB -0.410 68.497 68.868 0.064 0.000 0.895 353 T HN 1.256 nan 8.240 nan 0.000 0.480 354 T N -1.813 112.809 114.554 0.114 0.000 2.901 354 T HA 0.577 4.927 4.350 0.000 0.000 0.293 354 T C -2.520 172.229 174.700 0.081 0.000 1.084 354 T CA -1.848 60.306 62.100 0.089 0.000 1.008 354 T CB 1.985 70.913 68.868 0.100 0.000 1.170 354 T HN -0.281 nan 8.240 nan 0.000 0.509 355 P HA 0.093 nan 4.420 nan 0.000 0.215 355 P C 1.576 178.900 177.300 0.041 0.000 1.157 355 P CA 1.175 64.301 63.100 0.042 0.000 0.863 355 P CB -0.299 31.420 31.700 0.030 0.000 0.787 356 G N -1.250 107.579 108.800 0.048 0.000 3.026 356 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 356 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 356 G C 1.396 176.314 174.900 0.029 0.000 1.169 356 G CA 0.102 45.224 45.100 0.037 0.000 0.788 356 G HN 0.137 nan 8.290 nan 0.000 0.533 357 S N 0.506 116.240 115.700 0.057 0.000 2.382 357 S HA -0.083 4.387 4.470 0.000 0.000 0.228 357 S C 2.317 176.835 174.600 -0.136 0.000 1.027 357 S CA 0.433 58.627 58.200 -0.010 0.000 0.991 357 S CB -0.078 63.218 63.200 0.159 0.000 0.823 357 S HN 0.300 nan 8.310 nan 0.000 0.469 358 I N 1.810 122.349 120.570 -0.052 0.000 2.142 358 I HA -0.081 4.089 4.170 0.000 0.000 0.240 358 I C -0.784 175.287 176.117 -0.076 0.000 1.078 358 I CA 1.359 62.624 61.300 -0.059 0.000 1.343 358 I CB -2.701 35.284 38.000 -0.024 0.000 1.046 358 I HN 0.173 nan 8.210 nan 0.000 0.405 359 P HA -0.087 nan 4.420 nan 0.000 0.217 359 P C 1.791 179.049 177.300 -0.070 0.000 1.150 359 P CA 1.594 64.664 63.100 -0.049 0.000 0.832 359 P CB -0.114 31.571 31.700 -0.026 0.000 0.787 360 T N -0.358 114.138 114.554 -0.096 0.000 2.708 360 T HA -0.122 4.228 4.350 0.000 0.000 0.266 360 T C 1.773 176.374 174.700 -0.166 0.000 1.037 360 T CA 1.166 63.194 62.100 -0.120 0.000 1.146 360 T CB -0.929 67.845 68.868 -0.156 0.000 0.865 360 T HN 0.069 nan 8.240 nan 0.000 0.435 361 I N 0.569 120.990 120.570 -0.248 0.000 2.226 361 I HA -0.193 3.977 4.170 0.000 0.000 0.245 361 I C 2.869 178.909 176.117 -0.128 0.000 1.100 361 I CA 0.728 61.909 61.300 -0.198 0.000 1.374 361 I CB -0.423 37.465 38.000 -0.188 0.000 1.057 361 I HN 0.377 nan 8.210 nan 0.000 0.413 362 C N 1.124 120.357 119.300 -0.111 0.000 2.429 362 C HA -0.222 4.238 4.460 0.000 0.000 0.277 362 C C 2.628 177.574 174.990 -0.074 0.000 1.262 362 C CA 1.847 60.810 59.018 -0.091 0.000 1.733 362 C CB -0.934 26.764 27.740 -0.071 0.000 2.010 362 C HN 0.612 nan 8.230 nan 0.000 0.483 363 D N -0.214 120.150 120.400 -0.060 0.000 2.117 363 D HA -0.133 4.507 4.640 0.000 0.000 0.197 363 D C 2.092 178.376 176.300 -0.027 0.000 0.987 363 D CA 1.091 55.069 54.000 -0.037 0.000 0.829 363 D CB -0.375 40.410 40.800 -0.027 0.000 0.961 363 D HN 0.371 nan 8.370 nan 0.000 0.460 364 L N 0.648 121.853 121.223 -0.031 0.000 2.012 364 L HA -0.071 4.269 4.340 0.000 0.000 0.210 364 L C 2.237 179.107 176.870 -0.000 0.000 1.073 364 L CA 2.222 57.063 54.840 0.001 0.000 0.748 364 L CB -1.546 40.516 42.059 0.004 0.000 0.891 364 L HN 0.178 nan 8.230 nan 0.000 0.431 365 A N -0.012 122.760 122.820 -0.080 0.000 1.902 365 A HA -0.224 4.096 4.320 0.000 0.000 0.217 365 A C 2.331 179.868 177.584 -0.078 0.000 1.181 365 A CA 1.603 53.546 52.037 -0.156 0.000 0.623 365 A CB -0.494 18.354 19.000 -0.253 0.000 0.818 365 A HN 0.497 nan 8.150 nan 0.000 0.443 366 R N -1.063 119.405 120.500 -0.054 0.000 2.075 366 R HA -0.076 4.264 4.340 0.000 0.000 0.232 366 R C 2.252 178.554 176.300 0.002 0.000 1.126 366 R CA 1.736 57.819 56.100 -0.029 0.000 0.963 366 R CB -0.742 29.540 30.300 -0.029 0.000 0.858 366 R HN 0.522 nan 8.270 nan 0.000 0.435 367 T N 1.114 115.677 114.554 0.014 0.000 2.746 367 T HA -0.155 4.195 4.350 0.000 0.000 0.267 367 T C 1.365 176.087 174.700 0.035 0.000 1.039 367 T CA 1.228 63.337 62.100 0.015 0.000 1.142 367 T CB -0.314 68.562 68.868 0.013 0.000 0.866 367 T HN 0.150 nan 8.240 nan 0.000 0.444 368 F N 2.384 122.269 119.950 -0.109 0.000 2.069 368 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 368 F C 2.463 178.163 175.800 -0.167 0.000 1.113 368 F CA 1.037 58.952 58.000 -0.142 0.000 1.214 368 F CB -0.881 38.022 39.000 -0.163 0.000 0.978 368 F HN 0.143 nan 8.300 nan 0.000 0.474 369 A N 0.487 123.443 122.820 0.228 0.000 1.902 369 A HA -0.219 4.101 4.320 0.000 0.000 0.217 369 A C 2.441 180.022 177.584 -0.005 0.000 1.181 369 A CA 1.807 53.889 52.037 0.075 0.000 0.623 369 A CB -0.913 18.069 19.000 -0.030 0.000 0.818 369 A HN 0.480 nan 8.150 nan 0.000 0.443 370 R N -0.377 120.116 120.500 -0.012 0.000 2.081 370 R HA -0.160 4.180 4.340 0.000 0.000 0.235 370 R C 2.183 178.449 176.300 -0.058 0.000 1.131 370 R CA 1.834 57.916 56.100 -0.030 0.000 0.960 370 R CB -0.236 30.051 30.300 -0.022 0.000 0.856 370 R HN 0.721 nan 8.270 nan 0.000 0.436 371 E N -0.461 119.686 120.200 -0.088 0.000 2.122 371 E HA -0.092 4.259 4.350 0.000 0.000 0.190 371 E C 1.550 178.047 176.600 -0.172 0.000 0.977 371 E CA 0.915 57.242 56.400 -0.122 0.000 0.820 371 E CB 0.219 29.837 29.700 -0.138 0.000 0.770 371 E HN 0.366 nan 8.360 nan 0.000 0.462 372 M N -0.128 119.314 119.600 -0.263 0.000 2.331 372 M HA 0.244 4.724 4.480 0.000 0.000 0.266 372 M C 0.888 177.046 176.300 -0.238 0.000 1.055 372 M CA -0.050 55.057 55.300 -0.321 0.000 1.048 372 M CB 1.493 33.707 32.600 -0.643 0.000 1.460 372 M HN -0.024 nan 8.290 nan 0.000 0.519 373 G N 1.332 110.046 108.800 -0.143 0.000 2.527 373 G HA2 0.134 4.094 3.960 0.000 0.000 0.248 373 G HA3 0.134 4.094 3.960 0.000 0.000 0.248 373 G C -0.437 174.420 174.900 -0.071 0.000 1.231 373 G CA -0.319 44.722 45.100 -0.098 0.000 0.838 373 G HN 0.323 nan 8.290 nan 0.000 0.570 374 E N -0.059 120.114 120.200 -0.045 0.000 2.438 374 E HA 0.428 4.778 4.350 0.000 0.000 0.261 374 E C 0.383 176.983 176.600 -0.001 0.000 1.103 374 E CA 0.543 56.934 56.400 -0.014 0.000 0.959 374 E CB 0.489 30.200 29.700 0.017 0.000 0.958 374 E HN 0.783 nan 8.360 nan 0.000 0.447 375 A N 0.000 122.821 122.820 0.001 0.000 2.254 375 A HA 0.000 4.320 4.320 0.000 0.000 0.244 375 A CA 0.000 nan 52.037 nan 0.000 0.836 375 A CB 0.000 19.000 19.000 0.000 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486