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 1e2m_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKXXXXXX RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 0.000 176.403 176.300 0.172 0.000 1.140 46 M CA 0.000 55.350 55.300 0.084 0.000 0.988 46 M CB 0.000 32.636 32.600 0.060 0.000 1.302 47 P HA 0.324 nan 4.420 nan 0.000 0.269 47 P C -0.228 177.135 177.300 0.105 0.000 1.209 47 P CA 0.072 63.228 63.100 0.093 0.000 0.776 47 P CB 0.305 32.041 31.700 0.060 0.000 0.876 48 T N -0.319 114.262 114.554 0.045 0.000 2.934 48 T HA 0.651 5.002 4.350 0.000 0.000 0.283 48 T C -0.573 174.124 174.700 -0.005 0.000 1.005 48 T CA -0.786 61.304 62.100 -0.018 0.000 1.041 48 T CB 0.968 69.782 68.868 -0.091 0.000 1.042 48 T HN 0.276 nan 8.240 nan 0.000 0.505 49 L N 1.494 122.711 121.223 -0.009 0.000 2.401 49 L HA 0.800 5.140 4.340 0.000 0.000 0.266 49 L C -1.761 175.116 176.870 0.011 0.000 0.991 49 L CA -1.142 53.705 54.840 0.010 0.000 0.818 49 L CB 2.016 44.100 42.059 0.041 0.000 1.321 49 L HN 0.789 nan 8.230 nan 0.000 0.413 50 L N 4.742 125.971 121.223 0.010 0.000 2.342 50 L HA 0.611 4.951 4.340 0.000 0.000 0.276 50 L C -0.945 175.949 176.870 0.041 0.000 0.997 50 L CA -0.148 54.704 54.840 0.019 0.000 0.838 50 L CB 1.022 43.075 42.059 -0.011 0.000 1.224 50 L HN 0.610 nan 8.230 nan 0.000 0.416 51 R N 4.557 125.116 120.500 0.097 0.000 2.295 51 R HA 0.717 5.057 4.340 0.000 0.000 0.324 51 R C -1.347 175.020 176.300 0.111 0.000 0.968 51 R CA -0.823 55.357 56.100 0.132 0.000 0.837 51 R CB 1.959 32.390 30.300 0.218 0.000 1.133 51 R HN 0.410 nan 8.270 nan 0.000 0.450 52 V N 4.503 124.456 119.914 0.066 0.000 2.443 52 V HA 0.291 4.411 4.120 0.000 0.000 0.293 52 V C -1.117 175.049 176.094 0.119 0.000 1.021 52 V CA -0.944 61.423 62.300 0.112 0.000 0.848 52 V CB 1.189 33.052 31.823 0.066 0.000 0.998 52 V HN 0.612 nan 8.190 nan 0.000 0.424 53 Y N 4.713 125.164 120.300 0.253 0.000 2.385 53 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 53 Y C 0.270 176.290 175.900 0.200 0.000 0.965 53 Y CA -1.076 57.166 58.100 0.237 0.000 1.180 53 Y CB 1.017 39.558 38.460 0.136 0.000 1.139 53 Y HN 0.383 nan 8.280 nan 0.000 0.502 54 I N 4.265 125.029 120.570 0.322 0.000 2.337 54 I HA 0.180 4.350 4.170 0.000 0.000 0.291 54 I C 0.171 176.432 176.117 0.240 0.000 1.046 54 I CA -0.024 61.428 61.300 0.254 0.000 1.324 54 I CB 0.390 38.521 38.000 0.218 0.000 1.409 54 I HN 0.696 nan 8.210 nan 0.000 0.494 55 D N 3.340 123.856 120.400 0.195 0.000 2.837 55 D HA 0.767 5.407 4.640 0.000 0.000 0.294 55 D C -0.186 176.079 176.300 -0.059 0.000 1.158 55 D CA 0.198 54.278 54.000 0.133 0.000 1.073 55 D CB 2.751 43.678 40.800 0.211 0.000 1.419 55 D HN 0.672 nan 8.370 nan 0.000 0.584 56 G N 0.073 108.611 108.800 -0.436 0.000 2.408 56 G HA2 0.009 3.969 3.960 0.000 0.000 0.682 56 G HA3 0.009 3.969 3.960 0.000 0.000 0.682 56 G C -2.958 171.400 174.900 -0.902 0.000 1.303 56 G CA -0.912 43.526 45.100 -1.103 0.000 0.966 56 G HN 0.383 nan 8.290 nan 0.000 0.560 57 P HA 0.188 nan 4.420 nan 0.000 0.267 57 P C 0.201 177.490 177.300 -0.018 0.000 1.200 57 P CA 0.011 63.010 63.100 -0.168 0.000 0.772 57 P CB 0.133 31.835 31.700 0.003 0.000 0.855 58 H N 0.634 119.830 119.070 0.210 0.000 2.679 58 H HA 0.316 4.872 4.556 -0.001 0.000 0.369 58 H C 1.137 176.602 175.328 0.227 0.000 1.178 58 H CA -0.068 56.093 56.048 0.190 0.000 1.419 58 H CB -0.221 29.687 29.762 0.243 0.000 1.458 58 H HN 0.782 nan 8.280 nan 0.000 0.605 59 G N 1.520 110.422 108.800 0.170 0.000 2.141 59 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 59 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 59 G C 0.743 175.597 174.900 -0.076 0.000 0.982 59 G CA 0.429 45.604 45.100 0.125 0.000 0.662 59 G HN 0.596 nan 8.290 nan 0.000 0.527 60 M N -0.283 119.125 119.600 -0.319 0.000 2.465 60 M HA 0.362 4.843 4.480 0.000 0.000 0.249 60 M C 1.874 177.853 176.300 -0.534 0.000 1.130 60 M CA 1.283 56.231 55.300 -0.587 0.000 1.067 60 M CB 0.617 32.675 32.600 -0.902 0.000 1.394 60 M HN 1.177 nan 8.290 nan 0.000 0.483 61 G N 0.972 109.562 108.800 -0.350 0.000 2.154 61 G HA2 -0.189 3.771 3.960 0.000 0.000 0.186 61 G HA3 -0.189 3.771 3.960 0.000 0.000 0.186 61 G C 0.713 175.573 174.900 -0.067 0.000 1.000 61 G CA 0.117 45.136 45.100 -0.136 0.000 0.664 61 G HN 0.364 nan 8.290 nan 0.000 0.513 62 K N -0.095 120.176 120.400 -0.214 0.000 2.020 62 K HA -0.136 4.185 4.320 0.000 0.000 0.212 62 K C 2.544 179.212 176.600 0.114 0.000 1.050 62 K CA 2.095 58.394 56.287 0.019 0.000 0.929 62 K CB -0.454 32.047 32.500 0.001 0.000 0.714 62 K HN 0.332 nan 8.250 nan 0.000 0.443 63 T N 0.872 115.489 114.554 0.105 0.000 2.684 63 T HA -0.146 4.204 4.350 0.000 0.000 0.267 63 T C 2.023 176.768 174.700 0.074 0.000 1.036 63 T CA 1.970 64.153 62.100 0.138 0.000 1.148 63 T CB -0.489 68.478 68.868 0.165 0.000 0.863 63 T HN 0.316 nan 8.240 nan 0.000 0.436 64 T N 2.007 116.601 114.554 0.066 0.000 2.652 64 T HA -0.152 4.198 4.350 0.000 0.000 0.267 64 T C 2.291 177.004 174.700 0.021 0.000 1.039 64 T CA 1.870 63.996 62.100 0.044 0.000 1.153 64 T CB -0.921 67.978 68.868 0.051 0.000 0.863 64 T HN 0.431 nan 8.240 nan 0.000 0.428 65 T N 2.000 116.595 114.554 0.067 0.000 2.635 65 T HA -0.166 4.184 4.350 0.000 0.000 0.267 65 T C 2.270 176.944 174.700 -0.045 0.000 1.040 65 T CA 1.904 64.032 62.100 0.047 0.000 1.156 65 T CB -0.948 68.015 68.868 0.159 0.000 0.863 65 T HN 0.433 nan 8.240 nan 0.000 0.430 66 T N 2.454 116.956 114.554 -0.087 0.000 2.684 66 T HA -0.140 4.211 4.350 0.000 0.000 0.267 66 T C 2.166 176.634 174.700 -0.387 0.000 1.036 66 T CA 1.159 63.095 62.100 -0.273 0.000 1.148 66 T CB -0.335 68.271 68.868 -0.436 0.000 0.863 66 T HN 0.473 nan 8.240 nan 0.000 0.436 67 Q N 0.462 120.073 119.800 -0.315 0.000 2.170 67 Q HA 0.021 4.362 4.340 0.000 0.000 0.203 67 Q C 2.467 178.390 176.000 -0.129 0.000 0.976 67 Q CA 0.939 56.609 55.803 -0.222 0.000 0.858 67 Q CB -0.434 28.262 28.738 -0.071 0.000 0.907 67 Q HN 0.503 nan 8.270 nan 0.000 0.433 68 L N 0.366 121.531 121.223 -0.096 0.000 2.093 68 L HA -0.169 4.172 4.340 0.000 0.000 0.208 68 L C 2.375 179.197 176.870 -0.080 0.000 1.085 68 L CA 0.509 55.310 54.840 -0.066 0.000 0.755 68 L CB -0.415 41.617 42.059 -0.044 0.000 0.904 68 L HN 0.269 nan 8.230 nan 0.000 0.435 69 L N -0.217 120.942 121.223 -0.107 0.000 2.017 69 L HA -0.153 4.188 4.340 0.000 0.000 0.208 69 L C 2.509 179.314 176.870 -0.108 0.000 1.073 69 L CA 1.763 56.540 54.840 -0.106 0.000 0.745 69 L CB -0.482 41.504 42.059 -0.122 0.000 0.894 69 L HN 0.056 nan 8.230 nan 0.000 0.432 70 V N 0.536 120.364 119.914 -0.142 0.000 2.407 70 V HA -0.225 3.896 4.120 0.000 0.000 0.248 70 V C 2.904 178.957 176.094 -0.068 0.000 1.055 70 V CA 1.383 63.616 62.300 -0.112 0.000 1.049 70 V CB -1.123 30.619 31.823 -0.136 0.000 0.662 70 V HN 0.557 nan 8.190 nan 0.000 0.455 71 A N -0.485 122.298 122.820 -0.062 0.000 2.070 71 A HA -0.093 4.228 4.320 0.000 0.000 0.220 71 A C 2.187 179.749 177.584 -0.037 0.000 1.159 71 A CA 1.408 53.421 52.037 -0.040 0.000 0.656 71 A CB -0.392 18.588 19.000 -0.034 0.000 0.800 71 A HN 0.530 nan 8.150 nan 0.000 0.453 72 L N -0.737 120.460 121.223 -0.044 0.000 2.095 72 L HA 0.053 4.393 4.340 0.000 0.000 0.204 72 L C 1.881 178.729 176.870 -0.037 0.000 1.080 72 L CA 0.357 55.174 54.840 -0.040 0.000 0.759 72 L CB -0.847 41.185 42.059 -0.045 0.000 0.914 72 L HN 0.466 nan 8.230 nan 0.000 0.439 73 G N -0.511 108.264 108.800 -0.041 0.000 2.606 73 G HA2 0.157 4.117 3.960 0.000 0.000 0.252 73 G HA3 0.157 4.117 3.960 0.000 0.000 0.252 73 G C 0.009 174.891 174.900 -0.030 0.000 1.206 73 G CA -0.242 44.836 45.100 -0.037 0.000 0.861 73 G HN 0.111 nan 8.290 nan 0.000 0.561 74 S N -0.573 115.111 115.700 -0.027 0.000 2.569 74 S HA 0.007 4.477 4.470 0.000 0.000 0.274 74 S C 2.003 176.590 174.600 -0.022 0.000 1.353 74 S CA -0.036 58.151 58.200 -0.022 0.000 1.023 74 S CB 0.454 63.642 63.200 -0.020 0.000 0.876 74 S HN 0.548 nan 8.310 nan 0.000 0.540 75 R N 1.758 122.248 120.500 -0.017 0.000 2.096 75 R HA -0.109 4.231 4.340 0.000 0.000 0.240 75 R C 1.225 177.514 176.300 -0.018 0.000 1.139 75 R CA 2.286 58.377 56.100 -0.016 0.000 0.952 75 R CB -0.551 29.742 30.300 -0.012 0.000 0.854 75 R HN 0.886 nan 8.270 nan 0.000 0.436 76 D N -0.995 119.393 120.400 -0.019 0.000 2.424 76 D HA 0.011 4.651 4.640 0.000 0.000 0.220 76 D C -0.262 176.022 176.300 -0.027 0.000 1.150 76 D CA -0.004 53.982 54.000 -0.023 0.000 0.831 76 D CB 0.321 41.110 40.800 -0.019 0.000 0.981 76 D HN 0.328 nan 8.370 nan 0.000 0.500 77 D N 0.246 120.629 120.400 -0.029 0.000 2.398 77 D HA 0.134 4.774 4.640 0.000 0.000 0.210 77 D C 0.315 176.590 176.300 -0.042 0.000 1.094 77 D CA -0.402 53.578 54.000 -0.032 0.000 0.839 77 D CB 0.554 41.338 40.800 -0.027 0.000 0.963 77 D HN 0.386 nan 8.370 nan 0.000 0.506 78 I N 0.831 121.374 120.570 -0.045 0.000 2.571 78 I HA 0.359 4.529 4.170 0.000 0.000 0.286 78 I C -1.798 174.287 176.117 -0.053 0.000 1.134 78 I CA -0.876 60.390 61.300 -0.056 0.000 1.052 78 I CB 1.703 39.668 38.000 -0.059 0.000 1.237 78 I HN -0.289 nan 8.210 nan 0.000 0.435 79 V N 6.998 126.868 119.914 -0.073 0.000 2.769 79 V HA 0.457 4.577 4.120 0.000 0.000 0.312 79 V C -1.152 174.912 176.094 -0.051 0.000 1.061 79 V CA -0.756 61.507 62.300 -0.063 0.000 0.931 79 V CB 1.968 33.732 31.823 -0.098 0.000 1.010 79 V HN 0.584 nan 8.190 nan 0.000 0.433 80 Y N 2.669 122.862 120.300 -0.179 0.000 2.352 80 Y HA 0.689 5.239 4.550 -0.001 0.000 0.339 80 Y C -0.487 175.277 175.900 -0.227 0.000 0.992 80 Y CA -1.598 56.385 58.100 -0.195 0.000 1.100 80 Y CB 1.949 40.348 38.460 -0.102 0.000 1.192 80 Y HN 0.346 nan 8.280 nan 0.000 0.458 81 V N 9.615 129.264 119.914 -0.441 0.000 2.277 81 V HA 0.333 4.453 4.120 0.000 0.000 0.269 81 V C -2.077 173.608 176.094 -0.682 0.000 1.036 81 V CA -1.657 60.255 62.300 -0.646 0.000 0.821 81 V CB 0.589 31.917 31.823 -0.826 0.000 1.052 81 V HN 0.659 nan 8.190 nan 0.000 0.462 82 P HA 0.155 nan 4.420 nan 0.000 0.279 82 P C -0.172 177.087 177.300 -0.069 0.000 1.282 82 P CA -0.523 62.194 63.100 -0.639 0.000 0.788 82 P CB 1.024 32.415 31.700 -0.514 0.000 1.139 83 E N 1.137 121.318 120.200 -0.033 0.000 2.366 83 E HA 0.058 4.408 4.350 0.000 0.000 0.266 83 E C -1.613 174.811 176.600 -0.293 0.000 1.015 83 E CA -1.794 54.580 56.400 -0.043 0.000 0.906 83 E CB 0.164 29.881 29.700 0.028 0.000 0.979 83 E HN 0.227 nan 8.360 nan 0.000 0.443 84 P HA 0.011 nan 4.420 nan 0.000 0.218 84 P C 0.348 177.017 177.300 -1.051 0.000 1.793 84 P CA -0.059 62.578 63.100 -0.772 0.000 0.941 84 P CB 0.126 31.350 31.700 -0.793 0.000 1.919 85 M N 1.469 120.663 119.600 -0.676 0.000 2.106 85 M HA -0.132 4.348 4.480 0.000 0.000 0.259 85 M C 1.531 177.738 176.300 -0.155 0.000 1.068 85 M CA 2.222 57.336 55.300 -0.310 0.000 1.100 85 M CB -1.491 31.061 32.600 -0.080 0.000 1.351 85 M HN -0.058 nan 8.290 nan 0.000 0.404 86 T N -0.854 113.593 114.554 -0.179 0.000 2.788 86 T HA -0.187 4.163 4.350 0.000 0.000 0.268 86 T C 1.537 176.177 174.700 -0.100 0.000 1.044 86 T CA 1.702 63.734 62.100 -0.113 0.000 1.139 86 T CB -0.634 68.163 68.868 -0.118 0.000 0.867 86 T HN 0.550 nan 8.240 nan 0.000 0.454 87 Y N 0.346 120.478 120.300 -0.279 0.000 2.200 87 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 87 Y C 1.947 177.842 175.900 -0.009 0.000 1.137 87 Y CA 1.124 59.102 58.100 -0.202 0.000 1.163 87 Y CB -0.200 38.074 38.460 -0.310 0.000 0.988 87 Y HN 0.209 nan 8.280 nan 0.000 0.518 88 W N 0.407 121.716 121.300 0.015 0.000 2.436 88 W HA -0.016 4.644 4.660 -0.001 0.000 0.284 88 W C 2.239 178.705 176.519 -0.087 0.000 1.225 88 W CA 0.979 58.303 57.345 -0.034 0.000 1.271 88 W CB -0.819 28.641 29.460 0.000 0.000 1.114 88 W HN 0.132 nan 8.180 nan 0.000 0.559 89 R N -1.041 119.535 120.500 0.127 0.000 2.156 89 R HA 0.064 4.404 4.340 0.000 0.000 0.207 89 R C 1.741 178.026 176.300 -0.025 0.000 1.040 89 R CA 1.013 57.143 56.100 0.049 0.000 1.013 89 R CB -0.070 30.256 30.300 0.043 0.000 0.931 89 R HN 0.026 nan 8.270 nan 0.000 0.465 90 V N -0.076 119.793 119.914 -0.075 0.000 3.278 90 V HA 0.007 4.127 4.120 0.000 0.000 0.215 90 V C 1.962 177.951 176.094 -0.175 0.000 1.287 90 V CA 0.164 62.403 62.300 -0.101 0.000 1.302 90 V CB -0.308 31.469 31.823 -0.077 0.000 1.228 90 V HN 0.062 nan 8.190 nan 0.000 0.523 91 L N 1.179 122.258 121.223 -0.240 0.000 1.989 91 L HA -0.080 4.260 4.340 0.000 0.000 0.211 91 L C 2.537 179.064 176.870 -0.572 0.000 1.071 91 L CA 2.320 56.968 54.840 -0.319 0.000 0.749 91 L CB -1.130 40.811 42.059 -0.197 0.000 0.890 91 L HN 0.540 nan 8.230 nan 0.000 0.431 92 G N -1.161 106.945 108.800 -1.156 0.000 2.408 92 G HA2 0.336 4.296 3.960 0.000 0.000 0.215 92 G HA3 0.336 4.296 3.960 0.000 0.000 0.215 92 G C 0.447 175.124 174.900 -0.370 0.000 1.156 92 G CA 0.748 45.211 45.100 -1.061 0.000 0.793 92 G HN 0.526 nan 8.290 nan 0.000 0.535 93 A N -1.372 121.282 122.820 -0.276 0.000 2.438 93 A HA 0.651 4.971 4.320 0.000 0.000 0.301 93 A C -0.806 176.722 177.584 -0.093 0.000 1.101 93 A CA -0.001 51.959 52.037 -0.128 0.000 0.621 93 A CB 0.252 19.209 19.000 -0.072 0.000 1.350 93 A HN 0.481 nan 8.150 nan 0.000 0.496 94 S N 1.122 116.790 115.700 -0.053 0.000 2.452 94 S HA 0.477 4.947 4.470 0.000 0.000 0.284 94 S C -0.441 174.151 174.600 -0.013 0.000 1.171 94 S CA 0.002 58.182 58.200 -0.034 0.000 1.064 94 S CB -0.193 62.991 63.200 -0.026 0.000 0.967 94 S HN 0.688 nan 8.310 nan 0.000 0.484 95 E N 3.232 123.432 120.200 -0.001 0.000 2.452 95 E HA -0.149 4.201 4.350 0.000 0.000 0.155 95 E C 0.702 177.316 176.600 0.023 0.000 1.746 95 E CA 0.800 57.213 56.400 0.021 0.000 0.636 95 E CB -1.941 27.767 29.700 0.014 0.000 1.069 95 E HN 0.759 nan 8.360 nan 0.000 0.335 96 T N 0.884 115.458 114.554 0.033 0.000 2.812 96 T HA -0.032 4.318 4.350 0.000 0.000 0.264 96 T C 2.081 176.761 174.700 -0.035 0.000 1.042 96 T CA 1.120 63.210 62.100 -0.017 0.000 1.140 96 T CB 0.060 68.895 68.868 -0.056 0.000 0.870 96 T HN 0.389 nan 8.240 nan 0.000 0.445 97 I N 1.618 122.178 120.570 -0.016 0.000 2.163 97 I HA -0.224 3.946 4.170 0.000 0.000 0.243 97 I C 2.980 179.189 176.117 0.153 0.000 1.085 97 I CA 1.239 62.562 61.300 0.038 0.000 1.347 97 I CB -0.562 37.465 38.000 0.046 0.000 1.044 97 I HN 0.200 nan 8.210 nan 0.000 0.408 98 A N 0.930 123.803 122.820 0.088 0.000 1.908 98 A HA -0.293 4.027 4.320 0.000 0.000 0.218 98 A C 2.064 179.701 177.584 0.087 0.000 1.181 98 A CA 2.452 54.539 52.037 0.083 0.000 0.627 98 A CB -0.875 18.145 19.000 0.033 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.445 99 N N 0.058 118.786 118.700 0.046 0.000 2.188 99 N HA -0.083 4.657 4.740 0.000 0.000 0.184 99 N C 1.459 176.977 175.510 0.013 0.000 1.018 99 N CA 1.682 54.747 53.050 0.025 0.000 0.858 99 N CB -0.386 38.103 38.487 0.004 0.000 0.989 99 N HN 0.539 nan 8.380 nan 0.000 0.426 100 I N -0.648 119.913 120.570 -0.016 0.000 2.142 100 I HA -0.300 3.870 4.170 0.000 0.000 0.240 100 I C 1.477 177.506 176.117 -0.146 0.000 1.078 100 I CA 1.153 62.383 61.300 -0.116 0.000 1.343 100 I CB -0.371 37.493 38.000 -0.226 0.000 1.046 100 I HN 0.171 nan 8.210 nan 0.000 0.405 101 Y N 0.643 120.931 120.300 -0.020 0.000 2.242 101 Y HA -0.212 4.340 4.550 0.003 0.000 0.291 101 Y C 2.848 178.765 175.900 0.029 0.000 1.137 101 Y CA 1.602 59.703 58.100 0.003 0.000 1.181 101 Y CB -0.866 37.585 38.460 -0.016 0.000 0.989 101 Y HN 0.103 nan 8.280 nan 0.000 0.527 102 T N -0.979 113.662 114.554 0.146 0.000 2.777 102 T HA -0.166 4.184 4.350 0.000 0.000 0.266 102 T C 1.905 176.672 174.700 0.111 0.000 1.040 102 T CA 1.942 64.108 62.100 0.110 0.000 1.141 102 T CB -0.510 68.398 68.868 0.067 0.000 0.868 102 T HN 0.367 nan 8.240 nan 0.000 0.444 103 T N 1.731 116.321 114.554 0.059 0.000 2.684 103 T HA -0.169 4.181 4.350 0.000 0.000 0.267 103 T C 2.089 176.810 174.700 0.035 0.000 1.036 103 T CA 1.504 63.625 62.100 0.035 0.000 1.148 103 T CB -0.356 68.514 68.868 0.005 0.000 0.863 103 T HN 0.270 nan 8.240 nan 0.000 0.436 104 Q N 0.585 120.398 119.800 0.022 0.000 2.061 104 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 104 Q C 2.090 178.126 176.000 0.061 0.000 0.984 104 Q CA 1.738 57.550 55.803 0.016 0.000 0.846 104 Q CB -0.565 28.161 28.738 -0.020 0.000 0.902 104 Q HN 0.712 nan 8.270 nan 0.000 0.421 105 H N -0.164 118.920 119.070 0.024 0.000 2.319 105 H HA -0.097 4.460 4.556 0.002 0.000 0.299 105 H C 1.814 177.152 175.328 0.017 0.000 1.092 105 H CA 1.691 57.758 56.048 0.031 0.000 1.302 105 H CB 0.267 30.058 29.762 0.049 0.000 1.373 105 H HN 0.161 nan 8.280 nan 0.000 0.497 106 R N 0.322 120.860 120.500 0.063 0.000 2.091 106 R HA -0.142 4.198 4.340 0.000 0.000 0.238 106 R C 2.604 178.875 176.300 -0.049 0.000 1.136 106 R CA 1.069 57.171 56.100 0.004 0.000 0.959 106 R CB -0.931 29.400 30.300 0.051 0.000 0.856 106 R HN 0.326 nan 8.270 nan 0.000 0.437 107 L N 1.810 123.015 121.223 -0.031 0.000 2.017 107 L HA -0.159 4.181 4.340 0.000 0.000 0.208 107 L C 1.481 178.313 176.870 -0.063 0.000 1.073 107 L CA 1.963 56.781 54.840 -0.037 0.000 0.745 107 L CB -0.640 41.406 42.059 -0.023 0.000 0.894 107 L HN 0.032 nan 8.230 nan 0.000 0.432 108 D N -0.672 119.676 120.400 -0.086 0.000 2.123 108 D HA -0.191 4.449 4.640 0.000 0.000 0.196 108 D C 2.102 178.324 176.300 -0.130 0.000 0.992 108 D CA 1.148 55.086 54.000 -0.103 0.000 0.833 108 D CB -0.187 40.547 40.800 -0.109 0.000 0.954 108 D HN 0.445 nan 8.370 nan 0.000 0.455 109 Q N -0.436 119.247 119.800 -0.196 0.000 2.436 109 Q HA 0.071 4.411 4.340 0.000 0.000 0.209 109 Q C 1.334 177.280 176.000 -0.091 0.000 0.965 109 Q CA 0.882 56.584 55.803 -0.168 0.000 0.910 109 Q CB 0.095 28.695 28.738 -0.230 0.000 0.980 109 Q HN 0.414 nan 8.270 nan 0.000 0.491 110 G N 1.223 109.980 108.800 -0.072 0.000 2.160 110 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 110 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 110 G C 0.523 175.403 174.900 -0.032 0.000 1.022 110 G CA 0.561 45.635 45.100 -0.044 0.000 0.741 110 G HN 0.457 nan 8.290 nan 0.000 0.508 111 E N -0.676 119.504 120.200 -0.034 0.000 2.385 111 E HA 0.274 4.624 4.350 0.000 0.000 0.194 111 E C 1.408 178.004 176.600 -0.007 0.000 1.013 111 E CA 0.988 57.378 56.400 -0.016 0.000 0.866 111 E CB 0.280 29.975 29.700 -0.008 0.000 0.832 111 E HN 0.901 nan 8.360 nan 0.000 0.500 112 I N -2.662 117.902 120.570 -0.010 0.000 2.994 112 I HA 0.413 4.583 4.170 0.000 0.000 0.306 112 I C -0.091 176.022 176.117 -0.007 0.000 1.195 112 I CA -1.295 60.003 61.300 -0.004 0.000 1.001 112 I CB 2.074 40.075 38.000 0.003 0.000 1.244 112 I HN -0.231 nan 8.210 nan 0.000 0.437 113 S N 2.427 118.125 115.700 -0.003 0.000 2.681 113 S HA 0.644 5.114 4.470 0.000 0.000 0.270 113 S C 1.156 175.755 174.600 -0.001 0.000 1.209 113 S CA -0.110 58.088 58.200 -0.003 0.000 0.988 113 S CB 1.564 64.764 63.200 -0.000 0.000 1.006 113 S HN 1.016 nan 8.310 nan 0.000 0.558 114 A N 1.007 123.827 122.820 -0.001 0.000 1.902 114 A HA 0.134 4.454 4.320 0.000 0.000 0.217 114 A C 2.178 179.768 177.584 0.011 0.000 1.181 114 A CA 1.735 53.774 52.037 0.003 0.000 0.623 114 A CB -1.864 17.139 19.000 0.004 0.000 0.818 114 A HN 1.123 nan 8.150 nan 0.000 0.443 115 G N 0.004 108.811 108.800 0.010 0.000 2.418 115 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 115 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 115 G C 1.096 176.003 174.900 0.013 0.000 1.158 115 G CA 1.253 46.361 45.100 0.013 0.000 0.771 115 G HN 0.478 nan 8.290 nan 0.000 0.545 116 D N 1.137 121.542 120.400 0.010 0.000 2.117 116 D HA -0.043 4.597 4.640 0.000 0.000 0.197 116 D C 2.783 179.090 176.300 0.013 0.000 0.987 116 D CA 1.303 55.309 54.000 0.010 0.000 0.829 116 D CB -0.546 40.259 40.800 0.008 0.000 0.961 116 D HN 0.327 nan 8.370 nan 0.000 0.460 117 A N 1.103 123.930 122.820 0.011 0.000 1.873 117 A HA 0.009 4.329 4.320 0.000 0.000 0.215 117 A C 2.337 179.933 177.584 0.020 0.000 1.186 117 A CA 2.176 54.220 52.037 0.011 0.000 0.616 117 A CB -0.826 18.177 19.000 0.005 0.000 0.823 117 A HN 0.228 nan 8.150 nan 0.000 0.442 118 A N -0.430 122.406 122.820 0.027 0.000 1.908 118 A HA -0.055 4.265 4.320 0.000 0.000 0.218 118 A C 2.214 179.824 177.584 0.042 0.000 1.181 118 A CA 1.963 54.025 52.037 0.040 0.000 0.627 118 A CB -0.993 18.030 19.000 0.039 0.000 0.818 118 A HN 0.443 nan 8.150 nan 0.000 0.445 119 V N -0.413 119.519 119.914 0.030 0.000 2.407 119 V HA -0.211 3.909 4.120 0.000 0.000 0.248 119 V C 2.522 178.638 176.094 0.037 0.000 1.055 119 V CA 1.929 64.247 62.300 0.030 0.000 1.049 119 V CB -0.754 31.082 31.823 0.020 0.000 0.662 119 V HN 0.384 nan 8.190 nan 0.000 0.455 120 V N -0.851 119.081 119.914 0.029 0.000 2.379 120 V HA -0.213 3.907 4.120 0.000 0.000 0.245 120 V C 2.480 178.591 176.094 0.028 0.000 1.044 120 V CA 1.583 63.898 62.300 0.024 0.000 1.036 120 V CB -0.569 31.262 31.823 0.013 0.000 0.664 120 V HN 0.381 nan 8.190 nan 0.000 0.453 121 M N -0.021 119.599 119.600 0.034 0.000 2.117 121 M HA -0.125 4.355 4.480 0.000 0.000 0.262 121 M C 2.296 178.655 176.300 0.098 0.000 1.065 121 M CA 1.875 57.198 55.300 0.039 0.000 1.114 121 M CB -1.676 30.951 32.600 0.044 0.000 1.361 121 M HN 0.392 nan 8.290 nan 0.000 0.408 122 T N 0.047 114.687 114.554 0.144 0.000 2.708 122 T HA -0.119 4.232 4.350 0.000 0.000 0.266 122 T C 2.129 176.981 174.700 0.253 0.000 1.037 122 T CA 1.960 64.219 62.100 0.265 0.000 1.146 122 T CB -0.280 68.676 68.868 0.146 0.000 0.865 122 T HN 0.373 nan 8.240 nan 0.000 0.435 123 S N 0.584 116.364 115.700 0.134 0.000 2.383 123 S HA 0.012 4.482 4.470 0.000 0.000 0.227 123 S C 2.376 177.019 174.600 0.071 0.000 1.026 123 S CA 1.110 59.371 58.200 0.102 0.000 0.981 123 S CB -0.472 62.765 63.200 0.062 0.000 0.818 123 S HN 0.513 nan 8.310 nan 0.000 0.472 124 A N 1.027 123.868 122.820 0.035 0.000 1.930 124 A HA -0.076 4.244 4.320 0.000 0.000 0.217 124 A C 2.170 179.719 177.584 -0.058 0.000 1.175 124 A CA 1.268 53.293 52.037 -0.021 0.000 0.627 124 A CB -0.615 18.353 19.000 -0.053 0.000 0.815 124 A HN 0.501 nan 8.150 nan 0.000 0.443 125 Q N -0.377 119.394 119.800 -0.048 0.000 2.170 125 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 125 Q C 2.094 178.000 176.000 -0.156 0.000 0.976 125 Q CA 0.868 56.571 55.803 -0.167 0.000 0.858 125 Q CB -0.394 28.174 28.738 -0.283 0.000 0.907 125 Q HN 0.643 nan 8.270 nan 0.000 0.433 126 I N 0.560 121.136 120.570 0.009 0.000 2.179 126 I HA -0.222 3.948 4.170 0.000 0.000 0.242 126 I C 2.015 178.179 176.117 0.078 0.000 1.088 126 I CA 1.450 62.799 61.300 0.082 0.000 1.357 126 I CB -1.397 36.704 38.000 0.169 0.000 1.051 126 I HN 0.176 nan 8.210 nan 0.000 0.409 127 T N 1.102 115.711 114.554 0.091 0.000 2.746 127 T HA -0.159 4.191 4.350 0.000 0.000 0.267 127 T C 1.996 176.827 174.700 0.219 0.000 1.039 127 T CA 1.173 63.387 62.100 0.190 0.000 1.142 127 T CB -0.137 68.805 68.868 0.123 0.000 0.866 127 T HN 0.132 nan 8.240 nan 0.000 0.444 128 M N 1.137 120.727 119.600 -0.017 0.000 2.108 128 M HA -0.010 4.470 4.480 0.000 0.000 0.261 128 M C 2.724 179.051 176.300 0.045 0.000 1.066 128 M CA 1.591 56.775 55.300 -0.194 0.000 1.107 128 M CB -1.600 30.713 32.600 -0.478 0.000 1.356 128 M HN 0.423 nan 8.290 nan 0.000 0.406 129 G N -0.803 108.002 108.800 0.009 0.000 2.623 129 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 129 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 129 G C 1.528 176.423 174.900 -0.009 0.000 1.138 129 G CA 0.094 45.227 45.100 0.056 0.000 0.794 129 G HN 0.226 nan 8.290 nan 0.000 0.535 130 M N 1.821 121.404 119.600 -0.029 0.000 2.226 130 M HA -0.103 4.377 4.480 0.000 0.000 0.257 130 M C -0.451 175.718 176.300 -0.219 0.000 1.070 130 M CA 1.823 57.057 55.300 -0.112 0.000 1.087 130 M CB -1.525 30.993 32.600 -0.136 0.000 1.278 130 M HN 0.076 nan 8.290 nan 0.000 0.426 131 P HA -0.144 nan 4.420 nan 0.000 0.216 131 P C 1.169 178.513 177.300 0.073 0.000 1.150 131 P CA 1.518 64.450 63.100 -0.280 0.000 0.837 131 P CB -0.500 30.918 31.700 -0.470 0.000 0.786 132 Y N 0.142 120.524 120.300 0.137 0.000 2.163 132 Y HA 0.003 4.553 4.550 -0.000 0.000 0.288 132 Y C 2.700 178.617 175.900 0.028 0.000 1.136 132 Y CA 0.536 58.697 58.100 0.101 0.000 1.147 132 Y CB -1.892 36.610 38.460 0.070 0.000 0.987 132 Y HN -0.093 nan 8.280 nan 0.000 0.509 133 A N -0.294 122.622 122.820 0.161 0.000 1.877 133 A HA -0.150 4.170 4.320 0.000 0.000 0.216 133 A C 2.522 180.149 177.584 0.071 0.000 1.186 133 A CA 1.904 53.991 52.037 0.083 0.000 0.620 133 A CB -1.318 17.721 19.000 0.066 0.000 0.822 133 A HN 0.281 nan 8.150 nan 0.000 0.443 134 V N -0.240 119.710 119.914 0.059 0.000 2.407 134 V HA -0.200 3.920 4.120 0.000 0.000 0.248 134 V C 2.654 178.810 176.094 0.103 0.000 1.055 134 V CA 2.795 65.131 62.300 0.060 0.000 1.049 134 V CB -0.778 31.055 31.823 0.017 0.000 0.662 134 V HN 0.656 nan 8.190 nan 0.000 0.455 135 T N -0.600 114.048 114.554 0.157 0.000 2.746 135 T HA -0.217 4.133 4.350 0.000 0.000 0.267 135 T C 1.588 176.377 174.700 0.148 0.000 1.039 135 T CA 1.922 64.131 62.100 0.182 0.000 1.142 135 T CB -0.359 68.637 68.868 0.214 0.000 0.866 135 T HN 0.723 nan 8.240 nan 0.000 0.444 136 D N 0.856 121.320 120.400 0.107 0.000 2.144 136 D HA -0.014 4.627 4.640 0.000 0.000 0.200 136 D C 2.196 178.542 176.300 0.077 0.000 0.978 136 D CA 1.027 55.066 54.000 0.064 0.000 0.833 136 D CB -0.189 40.599 40.800 -0.020 0.000 0.961 136 D HN 0.344 nan 8.370 nan 0.000 0.470 137 A N 0.015 122.879 122.820 0.074 0.000 1.930 137 A HA -0.082 4.238 4.320 0.000 0.000 0.217 137 A C 2.365 180.001 177.584 0.087 0.000 1.175 137 A CA 1.785 53.864 52.037 0.069 0.000 0.627 137 A CB -0.789 18.246 19.000 0.057 0.000 0.815 137 A HN 0.343 nan 8.150 nan 0.000 0.443 138 V N -3.518 116.460 119.914 0.107 0.000 3.235 138 V HA 0.059 4.180 4.120 0.000 0.000 0.259 138 V C 2.022 178.233 176.094 0.195 0.000 1.133 138 V CA 1.273 63.652 62.300 0.132 0.000 1.128 138 V CB -0.393 31.503 31.823 0.121 0.000 0.757 138 V HN 0.250 nan 8.190 nan 0.000 0.469 139 L N 1.181 122.513 121.223 0.181 0.000 2.202 139 L HA 0.430 4.770 4.340 0.000 0.000 0.205 139 L C 2.667 179.671 176.870 0.223 0.000 1.083 139 L CA 1.730 56.701 54.840 0.218 0.000 0.790 139 L CB -0.950 41.228 42.059 0.198 0.000 0.942 139 L HN 0.279 nan 8.230 nan 0.000 0.452 140 A N 1.256 124.168 122.820 0.153 0.000 1.882 140 A HA -0.248 4.072 4.320 0.000 0.000 0.220 140 A C -0.059 177.584 177.584 0.098 0.000 1.253 140 A CA 2.645 54.750 52.037 0.114 0.000 0.664 140 A CB -2.460 16.587 19.000 0.077 0.000 0.838 140 A HN 0.461 nan 8.150 nan 0.000 0.460 141 P HA -0.176 nan 4.420 nan 0.000 0.220 141 P C 0.837 178.086 177.300 -0.085 0.000 1.144 141 P CA 1.577 64.655 63.100 -0.036 0.000 0.800 141 P CB -0.445 31.193 31.700 -0.104 0.000 0.772 142 H N -1.162 117.944 119.070 0.060 0.000 2.544 142 H HA 0.100 4.656 4.556 0.000 0.000 0.269 142 H C 0.910 176.282 175.328 0.074 0.000 0.970 142 H CA 0.100 56.186 56.048 0.062 0.000 1.219 142 H CB 0.277 30.077 29.762 0.063 0.000 1.421 142 H HN 0.105 nan 8.280 nan 0.000 0.555 143 I N 1.784 122.464 120.570 0.184 0.000 2.416 143 I HA 0.126 4.296 4.170 0.000 0.000 0.288 143 I C 1.334 177.525 176.117 0.123 0.000 1.051 143 I CA 0.115 61.506 61.300 0.152 0.000 1.375 143 I CB 0.769 38.857 38.000 0.146 0.000 1.407 143 I HN 0.039 nan 8.210 nan 0.000 0.516 144 G N 4.278 113.159 108.800 0.135 0.000 2.702 144 G HA2 0.618 4.578 3.960 0.000 0.000 0.254 144 G HA3 0.618 4.578 3.960 0.000 0.000 0.254 144 G C 0.150 175.134 174.900 0.140 0.000 1.380 144 G CA -0.532 44.647 45.100 0.133 0.000 1.042 144 G HN 0.728 nan 8.290 nan 0.000 0.557 145 G N -1.178 107.718 108.800 0.160 0.000 2.634 145 G HA2 0.437 4.397 3.960 0.000 0.000 0.255 145 G HA3 0.437 4.397 3.960 0.000 0.000 0.255 145 G C -0.163 174.832 174.900 0.159 0.000 1.205 145 G CA -0.359 44.833 45.100 0.154 0.000 0.884 145 G HN 0.543 nan 8.290 nan 0.000 0.549 146 E N -0.590 119.681 120.200 0.118 0.000 2.383 146 E HA 0.366 4.716 4.350 0.000 0.000 0.264 146 E C 0.844 177.465 176.600 0.035 0.000 1.050 146 E CA 0.070 56.512 56.400 0.070 0.000 0.896 146 E CB 1.497 31.248 29.700 0.084 0.000 0.982 146 E HN 0.442 nan 8.360 nan 0.000 0.424 147 A N 2.657 125.432 122.820 -0.076 0.000 2.050 147 A HA 0.565 4.885 4.320 0.000 0.000 0.214 147 A C 0.716 178.276 177.584 -0.041 0.000 1.577 147 A CA 0.894 52.859 52.037 -0.121 0.000 0.752 147 A CB 0.330 19.109 19.000 -0.369 0.000 1.220 147 A HN 0.664 nan 8.150 nan 0.000 0.543 148 G N -1.250 107.516 108.800 -0.057 0.000 2.356 148 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 148 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 148 G C -0.218 174.655 174.900 -0.044 0.000 1.423 148 G CA 0.140 45.219 45.100 -0.034 0.000 0.806 148 G HN 1.065 nan 8.290 nan 0.000 0.527 155 P HA 0.494 nan 4.420 nan 0.000 0.282 155 P C 0.538 177.828 177.300 -0.016 0.000 1.259 155 P CA -0.316 62.770 63.100 -0.022 0.000 0.826 155 P CB 1.095 32.777 31.700 -0.030 0.000 1.064 156 A N 1.561 124.377 122.820 -0.007 0.000 1.908 156 A HA -0.037 4.283 4.320 0.000 0.000 0.218 156 A C 0.873 178.450 177.584 -0.013 0.000 1.181 156 A CA 1.406 53.441 52.037 -0.004 0.000 0.627 156 A CB -0.663 18.343 19.000 0.009 0.000 0.818 156 A HN 0.558 nan 8.150 nan 0.000 0.445 157 L N -2.315 118.898 121.223 -0.017 0.000 2.472 157 L HA 0.568 4.909 4.340 0.000 0.000 0.260 157 L C -1.238 175.611 176.870 -0.036 0.000 0.963 157 L CA 0.045 54.867 54.840 -0.030 0.000 0.829 157 L CB 2.325 44.364 42.059 -0.032 0.000 1.348 157 L HN -0.054 nan 8.230 nan 0.000 0.408 158 T N 5.317 119.840 114.554 -0.051 0.000 2.809 158 T HA 0.553 4.903 4.350 0.000 0.000 0.284 158 T C -0.672 173.971 174.700 -0.095 0.000 0.992 158 T CA -0.211 61.854 62.100 -0.058 0.000 0.957 158 T CB 0.832 69.666 68.868 -0.057 0.000 0.942 158 T HN 0.460 nan 8.240 nan 0.000 0.439 159 L N 5.005 126.157 121.223 -0.119 0.000 2.276 159 L HA 0.508 4.848 4.340 0.000 0.000 0.286 159 L C -0.624 176.081 176.870 -0.276 0.000 1.024 159 L CA -0.897 53.786 54.840 -0.262 0.000 0.826 159 L CB 0.759 42.600 42.059 -0.363 0.000 1.211 159 L HN 0.443 nan 8.230 nan 0.000 0.422 160 I N 4.007 124.431 120.570 -0.244 0.000 2.336 160 I HA 0.332 4.502 4.170 0.000 0.000 0.292 160 I C -0.241 175.817 176.117 -0.099 0.000 0.991 160 I CA -0.213 61.029 61.300 -0.096 0.000 1.227 160 I CB 1.080 39.045 38.000 -0.058 0.000 1.366 160 I HN 0.278 nan 8.210 nan 0.000 0.466 161 F N 3.380 123.299 119.950 -0.053 0.000 2.480 161 F HA 0.294 4.821 4.527 -0.000 0.000 0.329 161 F C 0.858 176.760 175.800 0.170 0.000 1.091 161 F CA -0.833 57.156 58.000 -0.020 0.000 0.972 161 F CB 1.176 40.069 39.000 -0.177 0.000 1.150 161 F HN 0.371 nan 8.300 nan 0.000 0.467 162 D N 4.478 125.106 120.400 0.380 0.000 2.468 162 D HA 0.318 4.958 4.640 0.000 0.000 0.218 162 D C -0.037 176.451 176.300 0.313 0.000 1.155 162 D CA 0.222 54.444 54.000 0.369 0.000 0.924 162 D CB 0.052 41.046 40.800 0.323 0.000 1.029 162 D HN 0.622 nan 8.370 nan 0.000 0.515 163 R N 1.014 121.674 120.500 0.267 0.000 3.976 163 R HA -0.180 4.160 4.340 0.000 0.000 0.448 163 R C -0.490 175.823 176.300 0.022 0.000 0.289 163 R CA 0.044 56.210 56.100 0.110 0.000 1.411 163 R CB -0.559 29.713 30.300 -0.047 0.000 1.199 163 R HN 0.628 nan 8.270 nan 0.000 0.493 164 H N 1.248 120.187 119.070 -0.219 0.000 2.670 164 H HA 0.270 4.826 4.556 0.000 0.000 0.361 164 H C -1.958 173.126 175.328 -0.407 0.000 1.169 164 H CA -2.210 53.623 56.048 -0.359 0.000 1.198 164 H CB 2.237 31.743 29.762 -0.426 0.000 1.700 164 H HN 0.198 nan 8.280 nan 0.000 0.542 165 P HA -0.185 nan 4.420 nan 0.000 0.217 165 P C 1.701 179.013 177.300 0.020 0.000 1.151 165 P CA 2.102 65.076 63.100 -0.209 0.000 0.849 165 P CB -0.148 31.372 31.700 -0.301 0.000 0.787 166 I N -3.953 116.743 120.570 0.211 0.000 2.530 166 I HA -0.182 3.988 4.170 0.000 0.000 0.257 166 I C 1.984 178.165 176.117 0.105 0.000 1.179 166 I CA 1.532 62.917 61.300 0.141 0.000 1.440 166 I CB -1.064 36.987 38.000 0.085 0.000 1.087 166 I HN -0.173 nan 8.210 nan 0.000 0.440 167 A N 1.659 124.569 122.820 0.149 0.000 1.877 167 A HA 0.014 4.334 4.320 0.000 0.000 0.216 167 A C 2.526 180.284 177.584 0.291 0.000 1.186 167 A CA 2.029 54.234 52.037 0.279 0.000 0.620 167 A CB -0.884 18.299 19.000 0.305 0.000 0.822 167 A HN 0.597 nan 8.150 nan 0.000 0.443 168 A N -1.312 121.634 122.820 0.211 0.000 2.081 168 A HA 0.371 4.691 4.320 0.000 0.000 0.214 168 A C 1.854 179.377 177.584 -0.101 0.000 1.158 168 A CA 0.742 52.841 52.037 0.104 0.000 0.724 168 A CB -0.228 18.895 19.000 0.205 0.000 0.826 168 A HN 0.408 nan 8.150 nan 0.000 0.463 169 L N -1.318 119.879 121.223 -0.044 0.000 2.585 169 L HA 0.227 4.567 4.340 0.000 0.000 0.226 169 L C 1.694 178.575 176.870 0.018 0.000 1.113 169 L CA 0.206 54.992 54.840 -0.090 0.000 0.876 169 L CB 0.533 42.609 42.059 0.028 0.000 1.072 169 L HN 0.473 nan 8.230 nan 0.000 0.468 170 L N -2.917 118.319 121.223 0.023 0.000 2.511 170 L HA 0.125 4.465 4.340 0.000 0.000 0.173 170 L C 2.003 178.862 176.870 -0.018 0.000 1.160 170 L CA 0.927 55.783 54.840 0.028 0.000 0.964 170 L CB -0.309 41.744 42.059 -0.010 0.000 1.892 170 L HN -0.051 nan 8.230 nan 0.000 0.497 171 C N 0.074 119.317 119.300 -0.095 0.000 2.442 171 C HA -0.133 4.327 4.460 0.000 0.000 0.279 171 C C 2.515 177.390 174.990 -0.192 0.000 1.237 171 C CA 1.314 60.169 59.018 -0.271 0.000 1.722 171 C CB -1.202 26.199 27.740 -0.565 0.000 2.056 171 C HN 0.636 nan 8.230 nan 0.000 0.469 172 Y N 1.298 121.590 120.300 -0.012 0.000 2.163 172 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 172 Y C 0.057 175.955 175.900 -0.003 0.000 1.136 172 Y CA 1.827 59.931 58.100 0.006 0.000 1.147 172 Y CB -1.982 36.474 38.460 -0.006 0.000 0.987 172 Y HN 0.307 nan 8.280 nan 0.000 0.509 173 P HA -0.216 nan 4.420 nan 0.000 0.215 173 P C 1.384 178.776 177.300 0.153 0.000 1.153 173 P CA 2.374 65.565 63.100 0.151 0.000 0.853 173 P CB -0.139 31.682 31.700 0.203 0.000 0.788 174 A N -0.101 122.779 122.820 0.100 0.000 1.933 174 A HA -0.096 4.224 4.320 0.000 0.000 0.218 174 A C 2.323 179.940 177.584 0.055 0.000 1.175 174 A CA 2.051 54.141 52.037 0.088 0.000 0.628 174 A CB -1.596 17.407 19.000 0.004 0.000 0.814 174 A HN 0.192 nan 8.150 nan 0.000 0.444 175 A N -0.491 122.314 122.820 -0.025 0.000 1.902 175 A HA -0.138 4.183 4.320 0.000 0.000 0.217 175 A C 2.175 179.751 177.584 -0.013 0.000 1.181 175 A CA 1.396 53.401 52.037 -0.053 0.000 0.623 175 A CB -0.407 18.527 19.000 -0.110 0.000 0.818 175 A HN 0.370 nan 8.150 nan 0.000 0.443 176 R N -1.536 118.987 120.500 0.038 0.000 2.115 176 R HA -0.116 4.224 4.340 0.000 0.000 0.230 176 R C 1.959 178.292 176.300 0.055 0.000 1.111 176 R CA 1.490 57.613 56.100 0.038 0.000 0.976 176 R CB -1.076 29.259 30.300 0.058 0.000 0.870 176 R HN 0.782 nan 8.270 nan 0.000 0.445 177 Y N 1.483 121.774 120.300 -0.014 0.000 2.181 177 Y HA -0.123 4.428 4.550 0.000 0.000 0.288 177 Y C 1.968 177.834 175.900 -0.056 0.000 1.146 177 Y CA 1.313 59.396 58.100 -0.028 0.000 1.164 177 Y CB -0.508 37.932 38.460 -0.033 0.000 0.982 177 Y HN -0.091 nan 8.280 nan 0.000 0.515 178 L N -0.324 120.684 121.223 -0.359 0.000 2.201 178 L HA -0.197 4.143 4.340 0.000 0.000 0.212 178 L C 2.033 178.740 176.870 -0.270 0.000 1.105 178 L CA 0.789 55.377 54.840 -0.421 0.000 0.775 178 L CB -0.439 41.480 42.059 -0.233 0.000 0.913 178 L HN 0.298 nan 8.230 nan 0.000 0.440 179 M N -0.741 118.760 119.600 -0.165 0.000 2.618 179 M HA 0.144 4.624 4.480 0.000 0.000 0.240 179 M C 1.608 177.845 176.300 -0.103 0.000 1.123 179 M CA 0.857 56.093 55.300 -0.108 0.000 1.060 179 M CB -0.767 31.796 32.600 -0.062 0.000 1.535 179 M HN 0.392 nan 8.290 nan 0.000 0.507 180 G N 0.662 109.381 108.800 -0.136 0.000 2.162 180 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 180 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 180 G C 0.738 175.621 174.900 -0.028 0.000 0.976 180 G CA 0.720 45.764 45.100 -0.093 0.000 0.655 180 G HN 0.567 nan 8.290 nan 0.000 0.533 181 S N -1.392 114.302 115.700 -0.011 0.000 2.572 181 S HA 0.702 5.172 4.470 0.000 0.000 0.228 181 S C 0.342 174.972 174.600 0.049 0.000 0.963 181 S CA 0.666 58.872 58.200 0.011 0.000 0.939 181 S CB 0.432 63.627 63.200 -0.007 0.000 0.804 181 S HN 0.910 nan 8.310 nan 0.000 0.480 182 M N 2.088 121.743 119.600 0.090 0.000 2.465 182 M HA 0.355 4.836 4.480 0.000 0.000 0.284 182 M C -1.120 175.291 176.300 0.185 0.000 1.212 182 M CA -0.261 55.118 55.300 0.132 0.000 0.910 182 M CB 2.149 34.848 32.600 0.165 0.000 1.725 182 M HN 0.245 nan 8.290 nan 0.000 0.477 183 T N 0.438 115.061 114.554 0.115 0.000 2.913 183 T HA 0.523 4.873 4.350 0.000 0.000 0.287 183 T C -2.122 172.566 174.700 -0.020 0.000 1.008 183 T CA -1.396 60.754 62.100 0.083 0.000 1.067 183 T CB 0.880 69.758 68.868 0.017 0.000 0.996 183 T HN 0.560 nan 8.240 nan 0.000 0.513 184 P HA -0.079 nan 4.420 nan 0.000 0.221 184 P C 1.163 178.308 177.300 -0.258 0.000 1.150 184 P CA 1.013 63.861 63.100 -0.420 0.000 0.800 184 P CB 0.163 31.513 31.700 -0.582 0.000 0.787 185 Q N 0.385 120.043 119.800 -0.237 0.000 2.079 185 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 185 Q C 2.469 178.412 176.000 -0.096 0.000 0.974 185 Q CA 2.067 57.769 55.803 -0.169 0.000 0.840 185 Q CB -1.270 27.443 28.738 -0.041 0.000 0.898 185 Q HN 0.220 nan 8.270 nan 0.000 0.430 186 A N -0.023 122.728 122.820 -0.115 0.000 1.930 186 A HA -0.109 4.211 4.320 0.000 0.000 0.217 186 A C 2.303 179.750 177.584 -0.228 0.000 1.175 186 A CA 1.218 53.125 52.037 -0.217 0.000 0.627 186 A CB -0.701 18.199 19.000 -0.167 0.000 0.815 186 A HN 0.218 nan 8.150 nan 0.000 0.443 187 V N 0.232 120.133 119.914 -0.022 0.000 2.287 187 V HA -0.268 3.853 4.120 0.000 0.000 0.248 187 V C 2.524 178.646 176.094 0.047 0.000 1.053 187 V CA 2.020 64.405 62.300 0.141 0.000 1.027 187 V CB -0.734 31.192 31.823 0.171 0.000 0.646 187 V HN 0.579 nan 8.190 nan 0.000 0.447 188 L N -0.192 120.976 121.223 -0.092 0.000 2.201 188 L HA -0.101 4.239 4.340 0.000 0.000 0.212 188 L C 2.648 179.478 176.870 -0.067 0.000 1.105 188 L CA 1.158 55.900 54.840 -0.164 0.000 0.775 188 L CB -0.704 41.230 42.059 -0.209 0.000 0.913 188 L HN 0.370 nan 8.230 nan 0.000 0.440 189 A N 0.021 122.784 122.820 -0.095 0.000 1.898 189 A HA -0.184 4.136 4.320 0.000 0.000 0.216 189 A C 1.962 179.501 177.584 -0.075 0.000 1.181 189 A CA 1.328 53.290 52.037 -0.124 0.000 0.620 189 A CB -0.618 18.232 19.000 -0.250 0.000 0.819 189 A HN 0.264 nan 8.150 nan 0.000 0.442 190 F N -0.004 119.951 119.950 0.010 0.000 2.134 190 F HA -0.121 4.407 4.527 0.001 0.000 0.299 190 F C 2.499 178.301 175.800 0.003 0.000 1.097 190 F CA 1.034 59.044 58.000 0.017 0.000 1.264 190 F CB -0.982 38.036 39.000 0.031 0.000 1.001 190 F HN 0.015 nan 8.300 nan 0.000 0.479 191 V N 0.124 120.132 119.914 0.156 0.000 2.287 191 V HA -0.332 3.788 4.120 0.000 0.000 0.248 191 V C 2.596 178.713 176.094 0.038 0.000 1.053 191 V CA 1.887 64.216 62.300 0.048 0.000 1.027 191 V CB -1.442 30.337 31.823 -0.073 0.000 0.646 191 V HN 0.361 nan 8.190 nan 0.000 0.447 192 A N -0.832 122.006 122.820 0.031 0.000 2.070 192 A HA -0.062 4.258 4.320 0.000 0.000 0.220 192 A C 2.062 179.676 177.584 0.049 0.000 1.159 192 A CA 1.360 53.417 52.037 0.033 0.000 0.656 192 A CB -0.419 18.598 19.000 0.028 0.000 0.800 192 A HN 0.557 nan 8.150 nan 0.000 0.453 193 L N -0.438 120.831 121.223 0.078 0.000 2.567 193 L HA 0.234 4.574 4.340 0.000 0.000 0.225 193 L C 0.086 177.005 176.870 0.082 0.000 1.119 193 L CA -0.328 54.565 54.840 0.088 0.000 0.871 193 L CB -0.115 42.025 42.059 0.134 0.000 1.036 193 L HN 0.247 nan 8.230 nan 0.000 0.459 194 I N 3.036 123.652 120.570 0.076 0.000 2.742 194 I HA -0.013 4.157 4.170 0.000 0.000 0.287 194 I C -1.602 174.541 176.117 0.043 0.000 1.186 194 I CA -1.442 59.894 61.300 0.059 0.000 1.417 194 I CB 0.150 38.182 38.000 0.053 0.000 1.377 194 I HN -0.110 nan 8.210 nan 0.000 0.556 195 P HA 0.081 nan 4.420 nan 0.000 0.268 195 P C -2.477 174.838 177.300 0.025 0.000 1.208 195 P CA -1.162 61.953 63.100 0.024 0.000 0.777 195 P CB -0.487 31.218 31.700 0.008 0.000 0.875 196 P HA 0.003 nan 4.420 nan 0.000 0.262 196 P C -0.193 177.124 177.300 0.029 0.000 1.182 196 P CA 0.697 63.813 63.100 0.026 0.000 0.761 196 P CB -0.241 31.474 31.700 0.026 0.000 0.795 197 T N 4.873 119.442 114.554 0.025 0.000 2.751 197 T HA 0.177 4.527 4.350 0.000 0.000 0.290 197 T C 0.663 175.383 174.700 0.033 0.000 0.919 197 T CA -0.152 61.961 62.100 0.023 0.000 1.136 197 T CB -0.439 68.422 68.868 -0.012 0.000 0.875 197 T HN 0.173 nan 8.240 nan 0.000 0.532 198 L N 5.598 126.854 121.223 0.056 0.000 2.452 198 L HA 0.280 4.620 4.340 0.000 0.000 0.267 198 L C -1.749 175.176 176.870 0.091 0.000 1.188 198 L CA -2.128 52.759 54.840 0.078 0.000 0.821 198 L CB -0.097 42.024 42.059 0.104 0.000 1.102 198 L HN 0.334 nan 8.230 nan 0.000 0.470 199 P HA 0.030 nan 4.420 nan 0.000 0.268 199 P C 0.456 177.860 177.300 0.173 0.000 1.208 199 P CA 0.360 63.536 63.100 0.128 0.000 0.777 199 P CB 0.474 32.246 31.700 0.120 0.000 0.875 200 G N 0.914 109.858 108.800 0.241 0.000 2.221 200 G HA2 -0.221 3.739 3.960 0.000 0.000 0.265 200 G HA3 -0.221 3.739 3.960 0.000 0.000 0.265 200 G C 0.054 175.145 174.900 0.318 0.000 1.041 200 G CA 0.051 45.316 45.100 0.275 0.000 0.807 200 G HN 0.583 nan 8.290 nan 0.000 0.502 201 T N 1.812 116.539 114.554 0.288 0.000 2.863 201 T HA 0.316 4.666 4.350 0.000 0.000 0.299 201 T C 0.334 175.211 174.700 0.295 0.000 0.973 201 T CA -0.338 61.918 62.100 0.260 0.000 0.994 201 T CB 0.172 69.071 68.868 0.052 0.000 0.961 201 T HN 0.359 nan 8.240 nan 0.000 0.552 202 N N 3.712 122.665 118.700 0.423 0.000 2.426 202 N HA 0.365 5.105 4.740 0.000 0.000 0.257 202 N C -0.706 175.063 175.510 0.432 0.000 1.002 202 N CA -0.343 52.985 53.050 0.463 0.000 0.942 202 N CB 1.835 40.585 38.487 0.437 0.000 1.112 202 N HN 0.581 nan 8.380 nan 0.000 0.499 203 I N 2.076 122.840 120.570 0.323 0.000 2.406 203 I HA 0.300 4.470 4.170 0.000 0.000 0.290 203 I C -1.004 175.296 176.117 0.304 0.000 0.999 203 I CA -0.823 60.629 61.300 0.252 0.000 1.124 203 I CB 1.206 39.227 38.000 0.035 0.000 1.289 203 I HN 0.027 nan 8.210 nan 0.000 0.441 204 V N 8.260 128.350 119.914 0.293 0.000 2.350 204 V HA 0.387 4.507 4.120 0.000 0.000 0.276 204 V C 0.174 176.394 176.094 0.210 0.000 1.028 204 V CA -0.452 62.007 62.300 0.265 0.000 0.860 204 V CB 1.113 33.057 31.823 0.202 0.000 0.990 204 V HN 0.575 nan 8.190 nan 0.000 0.453 205 L N 3.889 125.225 121.223 0.187 0.000 2.344 205 L HA 0.826 5.166 4.340 0.000 0.000 0.272 205 L C 0.776 177.750 176.870 0.173 0.000 1.035 205 L CA -0.444 54.485 54.840 0.148 0.000 0.807 205 L CB 1.644 43.792 42.059 0.147 0.000 1.237 205 L HN 0.703 nan 8.230 nan 0.000 0.442 206 G N 0.393 109.301 108.800 0.179 0.000 2.420 206 G HA2 0.686 4.646 3.960 0.000 0.000 0.331 206 G HA3 0.686 4.646 3.960 0.000 0.000 0.331 206 G C -1.168 173.836 174.900 0.172 0.000 1.168 206 G CA -0.431 44.864 45.100 0.324 0.000 0.936 206 G HN 0.727 nan 8.290 nan 0.000 0.479 207 A N 0.610 123.535 122.820 0.175 0.000 2.337 207 A HA 0.861 5.181 4.320 0.000 0.000 0.329 207 A C -1.089 176.547 177.584 0.087 0.000 1.146 207 A CA -0.615 51.479 52.037 0.094 0.000 0.800 207 A CB 1.672 20.711 19.000 0.065 0.000 1.220 207 A HN 1.493 nan 8.150 nan 0.000 0.472 208 L N 2.781 124.027 121.223 0.038 0.000 2.847 208 L HA 0.479 4.819 4.340 0.000 0.000 0.261 208 L C -2.846 174.045 176.870 0.035 0.000 0.926 208 L CA -0.781 54.068 54.840 0.015 0.000 1.010 208 L CB 1.710 43.719 42.059 -0.085 0.000 1.538 208 L HN 0.483 nan 8.230 nan 0.000 0.465 209 P HA 0.061 nan 4.420 nan 0.000 0.263 209 P C 0.445 177.791 177.300 0.076 0.000 1.175 209 P CA 0.231 63.361 63.100 0.050 0.000 0.761 209 P CB 0.634 32.357 31.700 0.038 0.000 0.794 210 E N 1.786 122.030 120.200 0.073 0.000 2.118 210 E HA -0.276 4.075 4.350 0.000 0.000 0.195 210 E C 0.767 177.406 176.600 0.065 0.000 0.992 210 E CA 1.467 57.913 56.400 0.077 0.000 0.804 210 E CB -0.004 29.718 29.700 0.036 0.000 0.741 210 E HN 0.397 nan 8.360 nan 0.000 0.458 211 D N -0.221 120.207 120.400 0.047 0.000 2.144 211 D HA -0.108 4.532 4.640 0.000 0.000 0.200 211 D C 1.976 178.307 176.300 0.050 0.000 0.978 211 D CA 0.617 54.640 54.000 0.038 0.000 0.833 211 D CB -0.050 40.765 40.800 0.026 0.000 0.961 211 D HN 0.068 nan 8.370 nan 0.000 0.470 212 R N -0.366 120.170 120.500 0.060 0.000 2.090 212 R HA -0.052 4.288 4.340 0.000 0.000 0.228 212 R C 2.122 178.480 176.300 0.096 0.000 1.110 212 R CA 0.754 56.890 56.100 0.059 0.000 0.973 212 R CB -0.677 29.649 30.300 0.044 0.000 0.869 212 R HN 0.485 nan 8.270 nan 0.000 0.440 213 H N 0.167 119.231 119.070 -0.010 0.000 2.321 213 H HA 0.000 4.556 4.556 -0.000 0.000 0.300 213 H C 2.172 177.483 175.328 -0.028 0.000 1.087 213 H CA 1.339 57.368 56.048 -0.030 0.000 1.319 213 H CB 0.102 29.837 29.762 -0.046 0.000 1.379 213 H HN 0.057 nan 8.280 nan 0.000 0.501 214 I N 0.520 121.143 120.570 0.088 0.000 2.264 214 I HA -0.280 3.890 4.170 0.000 0.000 0.248 214 I C 2.362 178.498 176.117 0.031 0.000 1.111 214 I CA 1.283 62.586 61.300 0.005 0.000 1.382 214 I CB -0.268 37.728 38.000 -0.006 0.000 1.060 214 I HN 0.476 nan 8.210 nan 0.000 0.418 215 D N 0.812 121.241 120.400 0.048 0.000 2.084 215 D HA -0.216 4.424 4.640 0.000 0.000 0.196 215 D C 2.296 178.624 176.300 0.047 0.000 0.985 215 D CA 1.275 55.299 54.000 0.040 0.000 0.826 215 D CB 0.041 40.863 40.800 0.038 0.000 0.978 215 D HN 0.191 nan 8.370 nan 0.000 0.456 216 R N 0.067 120.606 120.500 0.066 0.000 2.096 216 R HA -0.153 4.187 4.340 0.000 0.000 0.235 216 R C 2.482 178.827 176.300 0.076 0.000 1.127 216 R CA 0.880 57.018 56.100 0.063 0.000 0.968 216 R CB -0.274 30.056 30.300 0.051 0.000 0.861 216 R HN 0.151 nan 8.270 nan 0.000 0.440 217 L N 0.363 121.649 121.223 0.104 0.000 2.156 217 L HA 0.137 4.477 4.340 0.000 0.000 0.208 217 L C 1.002 177.901 176.870 0.048 0.000 1.095 217 L CA 1.499 56.391 54.840 0.087 0.000 0.770 217 L CB -0.305 41.783 42.059 0.047 0.000 0.914 217 L HN 0.133 nan 8.230 nan 0.000 0.439 218 A N 0.502 123.341 122.820 0.032 0.000 3.074 218 A HA 0.414 4.735 4.320 0.000 0.000 0.251 218 A C 0.213 177.806 177.584 0.016 0.000 1.695 218 A CA -0.044 52.003 52.037 0.017 0.000 1.343 218 A CB -0.894 18.113 19.000 0.012 0.000 1.078 218 A HN 0.480 nan 8.150 nan 0.000 0.644 227 L N 3.977 125.196 121.223 -0.007 0.000 3.790 227 L HA -0.140 4.201 4.340 0.000 0.000 0.602 227 L C -1.049 175.855 176.870 0.057 0.000 1.172 227 L CA 0.845 55.697 54.840 0.020 0.000 0.901 227 L CB -0.917 41.147 42.059 0.008 0.000 1.342 227 L HN 0.458 nan 8.230 nan 0.000 0.820 228 D N 2.621 123.091 120.400 0.116 0.000 2.359 228 D HA 0.150 4.790 4.640 0.000 0.000 0.250 228 D C 1.308 177.660 176.300 0.086 0.000 1.264 228 D CA -0.099 53.980 54.000 0.131 0.000 0.911 228 D CB 0.427 41.355 40.800 0.213 0.000 1.056 228 D HN 0.612 nan 8.370 nan 0.000 0.499 229 L N 3.117 124.364 121.223 0.041 0.000 2.141 229 L HA -0.098 4.242 4.340 0.000 0.000 0.209 229 L C 2.402 179.271 176.870 -0.001 0.000 1.094 229 L CA 0.949 55.791 54.840 0.004 0.000 0.763 229 L CB -0.312 41.745 42.059 -0.004 0.000 0.908 229 L HN 0.410 nan 8.230 nan 0.000 0.437 230 A N -0.116 122.711 122.820 0.012 0.000 1.898 230 A HA -0.250 4.070 4.320 0.000 0.000 0.216 230 A C 2.249 179.833 177.584 -0.000 0.000 1.181 230 A CA 1.879 53.913 52.037 -0.004 0.000 0.620 230 A CB -0.423 18.573 19.000 -0.006 0.000 0.819 230 A HN 0.352 nan 8.150 nan 0.000 0.442 231 M N -0.766 118.855 119.600 0.036 0.000 2.175 231 M HA -0.009 4.471 4.480 0.000 0.000 0.264 231 M C 1.801 178.133 176.300 0.053 0.000 1.063 231 M CA 1.441 56.776 55.300 0.059 0.000 1.119 231 M CB -0.639 32.037 32.600 0.126 0.000 1.377 231 M HN 0.313 nan 8.290 nan 0.000 0.415 232 L N 0.403 121.640 121.223 0.023 0.000 2.017 232 L HA -0.013 4.327 4.340 0.000 0.000 0.208 232 L C 2.326 179.143 176.870 -0.089 0.000 1.073 232 L CA 2.237 57.023 54.840 -0.090 0.000 0.745 232 L CB -1.242 40.704 42.059 -0.188 0.000 0.894 232 L HN 0.345 nan 8.230 nan 0.000 0.432 233 A N -0.596 122.189 122.820 -0.058 0.000 1.902 233 A HA -0.109 4.211 4.320 0.000 0.000 0.217 233 A C 2.441 180.002 177.584 -0.038 0.000 1.181 233 A CA 1.818 53.828 52.037 -0.045 0.000 0.623 233 A CB -1.167 17.810 19.000 -0.039 0.000 0.818 233 A HN 0.570 nan 8.150 nan 0.000 0.443 234 A N -0.517 122.279 122.820 -0.040 0.000 1.902 234 A HA -0.066 4.254 4.320 0.000 0.000 0.217 234 A C 2.094 179.646 177.584 -0.053 0.000 1.181 234 A CA 1.713 53.718 52.037 -0.053 0.000 0.623 234 A CB -0.522 18.444 19.000 -0.058 0.000 0.818 234 A HN 0.578 nan 8.150 nan 0.000 0.443 235 I N -0.481 120.067 120.570 -0.038 0.000 2.439 235 I HA -0.120 4.051 4.170 0.000 0.000 0.251 235 I C 2.367 178.532 176.117 0.080 0.000 1.139 235 I CA 1.149 62.429 61.300 -0.033 0.000 1.438 235 I CB -0.285 37.684 38.000 -0.050 0.000 1.085 235 I HN 0.230 nan 8.210 nan 0.000 0.427 236 R N -0.230 120.297 120.500 0.044 0.000 2.066 236 R HA -0.128 4.212 4.340 0.000 0.000 0.232 236 R C 2.495 178.837 176.300 0.069 0.000 1.131 236 R CA 1.465 57.614 56.100 0.083 0.000 0.955 236 R CB -0.480 29.852 30.300 0.053 0.000 0.851 236 R HN 0.307 nan 8.270 nan 0.000 0.432 237 R N 0.814 121.323 120.500 0.014 0.000 2.073 237 R HA -0.130 4.211 4.340 0.000 0.000 0.234 237 R C 2.061 178.343 176.300 -0.030 0.000 1.134 237 R CA 1.575 57.668 56.100 -0.012 0.000 0.952 237 R CB -0.268 30.008 30.300 -0.041 0.000 0.850 237 R HN 0.062 nan 8.270 nan 0.000 0.433 238 V N 0.388 120.262 119.914 -0.066 0.000 2.287 238 V HA -0.277 3.843 4.120 0.000 0.000 0.248 238 V C 1.975 177.962 176.094 -0.179 0.000 1.053 238 V CA 1.886 64.093 62.300 -0.155 0.000 1.027 238 V CB -0.675 31.005 31.823 -0.239 0.000 0.646 238 V HN 0.369 nan 8.190 nan 0.000 0.447 239 Y N 1.087 121.349 120.300 -0.063 0.000 2.293 239 Y HA -0.065 4.485 4.550 0.001 0.000 0.291 239 Y C 2.466 178.355 175.900 -0.017 0.000 1.137 239 Y CA 1.424 59.504 58.100 -0.034 0.000 1.202 239 Y CB -0.883 37.568 38.460 -0.015 0.000 0.990 239 Y HN 0.277 nan 8.280 nan 0.000 0.537 240 G N -0.304 108.560 108.800 0.108 0.000 2.402 240 G HA2 -0.188 3.773 3.960 0.000 0.000 0.216 240 G HA3 -0.188 3.773 3.960 0.000 0.000 0.216 240 G C 1.648 176.561 174.900 0.022 0.000 1.162 240 G CA 0.793 45.932 45.100 0.064 0.000 0.777 240 G HN 0.329 nan 8.290 nan 0.000 0.539 241 L N -0.228 120.983 121.223 -0.020 0.000 2.046 241 L HA -0.063 4.277 4.340 0.000 0.000 0.208 241 L C 2.709 179.543 176.870 -0.060 0.000 1.077 241 L CA 0.664 55.473 54.840 -0.052 0.000 0.747 241 L CB -0.510 41.492 42.059 -0.095 0.000 0.896 241 L HN 0.245 nan 8.230 nan 0.000 0.432 242 L N 0.474 121.649 121.223 -0.081 0.000 1.990 242 L HA -0.215 4.125 4.340 0.000 0.000 0.213 242 L C 2.659 179.518 176.870 -0.019 0.000 1.072 242 L CA 2.207 56.997 54.840 -0.084 0.000 0.755 242 L CB -0.796 41.186 42.059 -0.127 0.000 0.889 242 L HN 0.158 nan 8.230 nan 0.000 0.432 243 A N -0.510 122.324 122.820 0.024 0.000 1.908 243 A HA -0.231 4.089 4.320 0.000 0.000 0.218 243 A C 2.082 179.691 177.584 0.042 0.000 1.181 243 A CA 1.937 53.996 52.037 0.038 0.000 0.627 243 A CB -0.855 18.181 19.000 0.059 0.000 0.818 243 A HN 0.644 nan 8.150 nan 0.000 0.445 244 N N -0.249 118.477 118.700 0.044 0.000 2.244 244 N HA -0.091 4.649 4.740 0.000 0.000 0.183 244 N C 1.696 177.275 175.510 0.114 0.000 1.016 244 N CA 1.801 54.894 53.050 0.072 0.000 0.866 244 N CB -0.748 37.772 38.487 0.054 0.000 0.980 244 N HN 0.532 nan 8.380 nan 0.000 0.430 245 T N 0.769 115.364 114.554 0.069 0.000 2.708 245 T HA -0.047 4.303 4.350 0.000 0.000 0.266 245 T C 2.197 177.012 174.700 0.191 0.000 1.037 245 T CA 0.919 63.088 62.100 0.115 0.000 1.146 245 T CB -0.387 68.458 68.868 -0.039 0.000 0.865 245 T HN -0.037 nan 8.240 nan 0.000 0.435 246 V N 1.964 121.934 119.914 0.093 0.000 2.261 246 V HA -0.212 3.908 4.120 0.000 0.000 0.246 246 V C 2.644 178.792 176.094 0.091 0.000 1.047 246 V CA 2.088 64.427 62.300 0.066 0.000 1.015 246 V CB -0.668 31.152 31.823 -0.004 0.000 0.642 246 V HN 0.336 nan 8.190 nan 0.000 0.446 247 R N -0.014 120.541 120.500 0.092 0.000 2.094 247 R HA -0.266 4.074 4.340 0.000 0.000 0.239 247 R C 2.292 178.677 176.300 0.142 0.000 1.137 247 R CA 2.507 58.662 56.100 0.092 0.000 0.943 247 R CB -1.183 29.170 30.300 0.088 0.000 0.850 247 R HN 0.574 nan 8.270 nan 0.000 0.433 248 Y N 0.678 121.023 120.300 0.075 0.000 2.114 248 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 248 Y C 1.819 177.779 175.900 0.100 0.000 1.165 248 Y CA 2.265 60.424 58.100 0.099 0.000 1.148 248 Y CB -0.276 38.276 38.460 0.153 0.000 0.972 248 Y HN 0.128 nan 8.280 nan 0.000 0.504 249 L N -0.078 121.271 121.223 0.210 0.000 2.093 249 L HA -0.245 4.096 4.340 0.000 0.000 0.208 249 L C 2.419 179.293 176.870 0.006 0.000 1.085 249 L CA 1.605 56.505 54.840 0.100 0.000 0.755 249 L CB -0.582 41.600 42.059 0.206 0.000 0.904 249 L HN 0.314 nan 8.230 nan 0.000 0.435 250 Q N -1.246 118.566 119.800 0.021 0.000 2.369 250 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 250 Q C 1.908 177.896 176.000 -0.021 0.000 0.963 250 Q CA 0.816 56.619 55.803 0.000 0.000 0.894 250 Q CB -0.006 28.736 28.738 0.007 0.000 0.965 250 Q HN 0.540 nan 8.270 nan 0.000 0.475 251 C N -0.088 119.185 119.300 -0.045 0.000 2.673 251 C HA 0.308 4.768 4.460 0.000 0.000 0.274 251 C C 1.500 176.425 174.990 -0.108 0.000 1.276 251 C CA 0.339 59.321 59.018 -0.060 0.000 1.701 251 C CB -0.831 26.884 27.740 -0.043 0.000 1.836 251 C HN 0.773 nan 8.230 nan 0.000 0.596 252 G N 0.489 109.212 108.800 -0.130 0.000 2.157 252 G HA2 -0.105 3.855 3.960 0.000 0.000 0.239 252 G HA3 -0.105 3.855 3.960 0.000 0.000 0.239 252 G C 0.372 175.126 174.900 -0.244 0.000 0.982 252 G CA -0.066 44.949 45.100 -0.142 0.000 0.650 252 G HN 0.803 nan 8.290 nan 0.000 0.527 253 G N 0.052 108.567 108.800 -0.475 0.000 2.380 253 G HA2 0.482 4.442 3.960 0.000 0.000 0.242 253 G HA3 0.482 4.442 3.960 0.000 0.000 0.242 253 G C 0.278 174.915 174.900 -0.437 0.000 1.298 253 G CA 1.093 45.671 45.100 -0.869 0.000 0.878 253 G HN 1.355 nan 8.290 nan 0.000 0.542 254 S N 3.309 118.881 115.700 -0.214 0.000 2.669 254 S HA 0.282 4.752 4.470 0.000 0.000 0.315 254 S C 1.133 175.721 174.600 -0.019 0.000 1.106 254 S CA -0.873 57.269 58.200 -0.096 0.000 1.107 254 S CB 0.177 63.288 63.200 -0.148 0.000 0.990 254 S HN 0.755 nan 8.310 nan 0.000 0.471 255 W N 6.152 127.382 121.300 -0.117 0.000 2.342 255 W HA -0.182 4.478 4.660 0.001 0.000 0.297 255 W C 1.075 177.559 176.519 -0.059 0.000 1.213 255 W CA 0.868 58.039 57.345 -0.289 0.000 1.251 255 W CB -0.690 28.104 29.460 -1.110 0.000 1.136 255 W HN 0.666 nan 8.180 nan 0.000 0.526 256 R N 0.851 120.677 120.500 -1.123 0.000 2.096 256 R HA -0.173 4.167 4.340 0.000 0.000 0.235 256 R C 2.407 178.502 176.300 -0.341 0.000 1.127 256 R CA 2.065 57.548 56.100 -1.029 0.000 0.968 256 R CB -0.555 29.080 30.300 -1.108 0.000 0.861 256 R HN 0.346 nan 8.270 nan 0.000 0.440 257 E N 0.489 120.551 120.200 -0.230 0.000 2.107 257 E HA -0.156 4.194 4.350 0.000 0.000 0.191 257 E C 0.576 177.172 176.600 -0.007 0.000 0.982 257 E CA 1.150 57.490 56.400 -0.099 0.000 0.809 257 E CB 0.239 29.881 29.700 -0.096 0.000 0.756 257 E HN 0.246 nan 8.360 nan 0.000 0.459 258 D N -0.262 120.168 120.400 0.050 0.000 2.349 258 D HA -0.077 4.564 4.640 0.000 0.000 0.214 258 D C 1.176 177.556 176.300 0.133 0.000 1.063 258 D CA -0.140 53.906 54.000 0.076 0.000 0.847 258 D CB -0.449 40.410 40.800 0.098 0.000 0.933 258 D HN 0.368 nan 8.370 nan 0.000 0.513 259 W N 2.196 123.517 121.300 0.035 0.000 2.290 259 W HA -0.233 4.428 4.660 0.000 0.000 0.318 259 W C 1.747 178.312 176.519 0.078 0.000 1.248 259 W CA 1.981 59.395 57.345 0.116 0.000 1.263 259 W CB -0.367 29.195 29.460 0.170 0.000 1.147 259 W HN 0.080 nan 8.180 nan 0.000 0.494 260 G N 0.054 108.919 108.800 0.108 0.000 2.535 260 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 260 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 260 G C 1.342 176.213 174.900 -0.048 0.000 1.122 260 G CA 0.490 45.597 45.100 0.012 0.000 0.769 260 G HN 0.472 nan 8.290 nan 0.000 0.549 261 Q N -0.555 119.214 119.800 -0.053 0.000 2.451 261 Q HA 0.231 4.571 4.340 0.000 0.000 0.206 261 Q C 0.499 176.498 176.000 -0.001 0.000 0.947 261 Q CA -0.112 55.679 55.803 -0.021 0.000 0.937 261 Q CB 0.213 28.905 28.738 -0.077 0.000 1.025 261 Q HN 0.394 nan 8.270 nan 0.000 0.511 262 L N 0.561 121.696 121.223 -0.147 0.000 2.371 262 L HA 0.302 4.642 4.340 0.000 0.000 0.272 262 L C 0.144 176.914 176.870 -0.165 0.000 1.124 262 L CA -0.222 54.502 54.840 -0.192 0.000 0.816 262 L CB 1.223 42.997 42.059 -0.474 0.000 1.129 262 L HN -0.077 nan 8.230 nan 0.000 0.448 263 S N 0.903 116.535 115.700 -0.114 0.000 2.785 263 S HA 0.494 4.964 4.470 0.000 0.000 0.286 263 S C -0.566 173.993 174.600 -0.070 0.000 0.918 263 S CA 0.009 58.155 58.200 -0.089 0.000 0.866 263 S CB 0.403 63.563 63.200 -0.066 0.000 1.087 263 S HN 1.417 nan 8.310 nan 0.000 0.472 275 Q N -0.195 119.633 119.800 0.047 0.000 2.285 275 Q HA 0.537 4.878 4.340 0.000 0.000 0.269 275 Q C 0.173 176.195 176.000 0.036 0.000 1.030 275 Q CA -0.459 55.369 55.803 0.042 0.000 0.788 275 Q CB 2.395 31.157 28.738 0.039 0.000 1.266 275 Q HN 0.538 nan 8.270 nan 0.000 0.438 276 S N 0.945 116.657 115.700 0.019 0.000 2.468 276 S HA -0.025 4.445 4.470 0.000 0.000 0.226 276 S C 0.849 175.426 174.600 -0.039 0.000 1.051 276 S CA 0.553 58.749 58.200 -0.007 0.000 0.943 276 S CB 0.051 63.234 63.200 -0.028 0.000 0.810 276 S HN 0.739 nan 8.310 nan 0.000 0.509 277 N N 1.724 120.394 118.700 -0.051 0.000 2.291 277 N HA 0.572 5.312 4.740 0.000 0.000 0.244 277 N C -0.388 175.116 175.510 -0.010 0.000 1.216 277 N CA 0.007 53.020 53.050 -0.061 0.000 0.879 277 N CB 0.685 39.080 38.487 -0.155 0.000 1.167 277 N HN 0.524 nan 8.380 nan 0.000 0.515 278 A N -1.048 121.778 122.820 0.011 0.000 2.610 278 A HA 0.896 5.216 4.320 0.000 0.000 0.291 278 A C 0.187 177.789 177.584 0.030 0.000 1.086 278 A CA -0.236 51.815 52.037 0.023 0.000 0.677 278 A CB 0.923 19.940 19.000 0.029 0.000 1.278 278 A HN 0.954 nan 8.150 nan 0.000 0.414 279 G N -0.154 108.665 108.800 0.031 0.000 2.710 279 G HA2 0.230 4.190 3.960 0.000 0.000 0.668 279 G HA3 0.230 4.190 3.960 0.000 0.000 0.668 279 G C -2.707 172.215 174.900 0.037 0.000 1.320 279 G CA -0.192 44.929 45.100 0.035 0.000 0.860 279 G HN 1.153 nan 8.290 nan 0.000 0.538 280 P HA 0.481 nan 4.420 nan 0.000 0.279 280 P C -0.202 177.135 177.300 0.063 0.000 1.276 280 P CA -0.784 62.343 63.100 0.045 0.000 0.801 280 P CB 0.736 32.463 31.700 0.045 0.000 1.127 281 R N 1.033 121.571 120.500 0.063 0.000 2.370 281 R HA 0.258 4.598 4.340 0.000 0.000 0.309 281 R C -1.954 174.440 176.300 0.157 0.000 1.059 281 R CA -1.085 55.072 56.100 0.096 0.000 0.981 281 R CB -0.644 29.681 30.300 0.042 0.000 0.972 281 R HN 0.326 nan 8.270 nan 0.000 0.437 282 P HA -0.029 nan 4.420 nan 0.000 0.272 282 P C -0.994 176.478 177.300 0.287 0.000 1.240 282 P CA -0.178 63.054 63.100 0.220 0.000 0.791 282 P CB 0.440 32.259 31.700 0.198 0.000 0.978 283 H N 1.733 120.873 119.070 0.116 0.000 2.629 283 H HA 0.115 4.671 4.556 0.000 0.000 0.357 283 H C 1.260 176.593 175.328 0.007 0.000 1.121 283 H CA -0.060 56.042 56.048 0.091 0.000 1.406 283 H CB 0.784 30.571 29.762 0.041 0.000 1.456 283 H HN 0.409 nan 8.280 nan 0.000 0.579 284 I N 3.332 123.798 120.570 -0.174 0.000 2.335 284 I HA -0.193 3.977 4.170 0.000 0.000 0.251 284 I C 2.030 178.168 176.117 0.036 0.000 1.129 284 I CA 1.662 62.834 61.300 -0.213 0.000 1.402 284 I CB -0.371 37.518 38.000 -0.185 0.000 1.069 284 I HN 0.788 nan 8.210 nan 0.000 0.424 285 G N -0.267 108.741 108.800 0.347 0.000 2.509 285 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 285 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 285 G C 0.933 175.866 174.900 0.055 0.000 1.124 285 G CA 0.717 45.920 45.100 0.172 0.000 0.776 285 G HN 0.420 nan 8.290 nan 0.000 0.547 286 D N 0.064 120.508 120.400 0.074 0.000 2.368 286 D HA 0.110 4.750 4.640 0.000 0.000 0.218 286 D C 1.305 177.603 176.300 -0.004 0.000 1.112 286 D CA 0.347 54.360 54.000 0.022 0.000 0.834 286 D CB 0.605 41.431 40.800 0.043 0.000 0.953 286 D HN 0.415 nan 8.370 nan 0.000 0.505 287 T N -3.179 111.358 114.554 -0.029 0.000 2.905 287 T HA 0.413 4.763 4.350 0.000 0.000 0.283 287 T C 1.410 176.052 174.700 -0.095 0.000 1.031 287 T CA -0.701 61.362 62.100 -0.062 0.000 1.002 287 T CB 1.120 69.932 68.868 -0.093 0.000 1.200 287 T HN -0.168 nan 8.240 nan 0.000 0.560 288 L N -0.466 120.638 121.223 -0.199 0.000 2.275 288 L HA 0.068 4.408 4.340 0.000 0.000 0.215 288 L C 2.178 178.932 176.870 -0.193 0.000 1.119 288 L CA 0.998 55.692 54.840 -0.242 0.000 0.790 288 L CB -0.693 41.197 42.059 -0.280 0.000 0.919 288 L HN 0.598 nan 8.230 nan 0.000 0.443 289 F N 0.198 120.179 119.950 0.052 0.000 2.250 289 F HA -0.219 4.309 4.527 0.001 0.000 0.301 289 F C 2.694 178.557 175.800 0.105 0.000 1.077 289 F CA 1.610 59.705 58.000 0.158 0.000 1.348 289 F CB -1.340 37.748 39.000 0.146 0.000 1.040 289 F HN 0.182 nan 8.300 nan 0.000 0.509 290 T N -1.439 113.163 114.554 0.080 0.000 2.915 290 T HA -0.121 4.229 4.350 0.000 0.000 0.269 290 T C 1.954 176.580 174.700 -0.123 0.000 1.071 290 T CA 0.908 62.977 62.100 -0.052 0.000 1.132 290 T CB -0.675 68.149 68.868 -0.073 0.000 0.878 290 T HN 0.301 nan 8.240 nan 0.000 0.479 291 L N -0.661 120.394 121.223 -0.280 0.000 2.217 291 L HA 0.151 4.491 4.340 0.000 0.000 0.211 291 L C 1.244 177.769 176.870 -0.575 0.000 1.107 291 L CA 0.863 55.425 54.840 -0.464 0.000 0.783 291 L CB -0.542 41.050 42.059 -0.778 0.000 0.919 291 L HN 0.214 nan 8.230 nan 0.000 0.442 292 F N -0.706 119.261 119.950 0.028 0.000 2.701 292 F HA 0.168 4.695 4.527 0.000 0.000 0.295 292 F C 1.824 177.745 175.800 0.203 0.000 1.165 292 F CA -0.011 58.002 58.000 0.023 0.000 1.399 292 F CB -0.459 38.533 39.000 -0.012 0.000 0.996 292 F HN -0.106 nan 8.300 nan 0.000 0.513 293 R N 0.834 121.470 120.500 0.226 0.000 2.426 293 R HA 0.439 4.779 4.340 0.000 0.000 0.263 293 R C 0.578 176.963 176.300 0.142 0.000 0.961 293 R CA -0.196 56.037 56.100 0.222 0.000 1.086 293 R CB -0.138 30.134 30.300 -0.047 0.000 1.186 293 R HN 0.196 nan 8.270 nan 0.000 0.537 294 A N 1.560 124.450 122.820 0.117 0.000 2.483 294 A HA 0.169 4.489 4.320 0.000 0.000 0.238 294 A C -1.477 176.156 177.584 0.083 0.000 1.070 294 A CA -1.112 50.981 52.037 0.094 0.000 0.770 294 A CB 0.219 19.266 19.000 0.079 0.000 1.008 294 A HN 0.184 nan 8.150 nan 0.000 0.497 295 P HA -0.163 nan 4.420 nan 0.000 0.219 295 P C 0.603 177.953 177.300 0.083 0.000 1.146 295 P CA 1.411 64.555 63.100 0.074 0.000 0.808 295 P CB 0.172 31.908 31.700 0.059 0.000 0.779 296 E N 0.001 120.236 120.200 0.058 0.000 2.150 296 E HA -0.068 4.282 4.350 0.000 0.000 0.193 296 E C 1.947 178.594 176.600 0.079 0.000 0.985 296 E CA 0.867 57.297 56.400 0.051 0.000 0.814 296 E CB -0.798 28.893 29.700 -0.014 0.000 0.752 296 E HN 0.312 nan 8.360 nan 0.000 0.466 297 L N -0.053 121.172 121.223 0.003 0.000 2.567 297 L HA 0.137 4.477 4.340 0.000 0.000 0.225 297 L C -0.138 176.906 176.870 0.290 0.000 1.119 297 L CA -0.325 54.536 54.840 0.036 0.000 0.871 297 L CB 0.057 41.977 42.059 -0.232 0.000 1.036 297 L HN 0.069 nan 8.230 nan 0.000 0.459 298 L N 0.719 122.041 121.223 0.164 0.000 2.275 298 L HA 0.457 4.797 4.340 0.000 0.000 0.288 298 L C 0.639 177.402 176.870 -0.179 0.000 1.046 298 L CA -0.047 54.798 54.840 0.007 0.000 0.805 298 L CB 1.100 43.198 42.059 0.065 0.000 1.193 298 L HN -0.053 nan 8.230 nan 0.000 0.426 299 A N 5.598 128.044 122.820 -0.623 0.000 2.280 299 A HA 0.520 4.840 4.320 0.000 0.000 0.268 299 A C -1.480 175.974 177.584 -0.216 0.000 1.111 299 A CA -0.836 50.760 52.037 -0.735 0.000 0.814 299 A CB -0.430 18.006 19.000 -0.940 0.000 1.093 299 A HN 0.723 nan 8.150 nan 0.000 0.498 300 P HA -0.120 nan 4.420 nan 0.000 0.223 300 P C 0.521 177.800 177.300 -0.035 0.000 1.144 300 P CA 1.421 64.505 63.100 -0.027 0.000 0.783 300 P CB -0.072 31.633 31.700 0.008 0.000 0.771 301 N N -1.484 117.178 118.700 -0.064 0.000 2.336 301 N HA 0.081 4.821 4.740 0.000 0.000 0.189 301 N C 1.340 176.833 175.510 -0.027 0.000 1.113 301 N CA 0.710 53.735 53.050 -0.042 0.000 0.858 301 N CB -0.709 37.748 38.487 -0.051 0.000 0.970 301 N HN 0.191 nan 8.380 nan 0.000 0.471 302 G N -0.438 108.344 108.800 -0.029 0.000 2.336 302 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 302 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 302 G C -0.272 174.657 174.900 0.049 0.000 1.053 302 G CA 0.304 45.415 45.100 0.019 0.000 0.625 302 G HN 0.462 nan 8.290 nan 0.000 0.511 303 D N 0.546 120.944 120.400 -0.004 0.000 2.377 303 D HA 0.520 5.160 4.640 0.000 0.000 0.245 303 D C 1.176 177.414 176.300 -0.103 0.000 1.196 303 D CA -0.417 53.580 54.000 -0.004 0.000 0.962 303 D CB 0.567 41.326 40.800 -0.067 0.000 1.127 303 D HN 0.301 nan 8.370 nan 0.000 0.471 304 L N 1.069 122.215 121.223 -0.129 0.000 2.426 304 L HA 0.047 4.387 4.340 0.000 0.000 0.271 304 L C 0.132 176.906 176.870 -0.160 0.000 1.169 304 L CA -0.280 54.490 54.840 -0.118 0.000 0.836 304 L CB 0.170 42.093 42.059 -0.226 0.000 1.112 304 L HN 0.275 nan 8.230 nan 0.000 0.465 305 Y N 2.316 122.627 120.300 0.019 0.000 2.480 305 Y HA -0.069 4.481 4.550 0.000 0.000 0.338 305 Y C 1.686 177.364 175.900 -0.370 0.000 1.220 305 Y CA 0.136 58.144 58.100 -0.153 0.000 1.430 305 Y CB 0.219 38.576 38.460 -0.171 0.000 1.311 305 Y HN 0.542 nan 8.280 nan 0.000 0.575 306 N N 0.885 119.344 118.700 -0.403 0.000 2.223 306 N HA -0.155 4.585 4.740 0.000 0.000 0.185 306 N C 1.776 176.546 175.510 -1.234 0.000 1.016 306 N CA 1.607 54.073 53.050 -0.973 0.000 0.863 306 N CB -0.179 37.572 38.487 -1.227 0.000 0.983 306 N HN 0.484 nan 8.380 nan 0.000 0.429 307 V N 0.592 120.016 119.914 -0.817 0.000 2.282 307 V HA -0.230 3.890 4.120 0.000 0.000 0.249 307 V C 1.959 177.832 176.094 -0.369 0.000 1.057 307 V CA 1.643 63.622 62.300 -0.536 0.000 1.032 307 V CB -1.092 30.293 31.823 -0.729 0.000 0.645 307 V HN 0.046 nan 8.190 nan 0.000 0.447 308 F N 1.410 121.263 119.950 -0.160 0.000 2.206 308 F HA 0.166 4.693 4.527 0.001 0.000 0.298 308 F C 2.570 178.232 175.800 -0.230 0.000 1.090 308 F CA 0.684 58.581 58.000 -0.171 0.000 1.323 308 F CB -1.395 37.527 39.000 -0.129 0.000 1.028 308 F HN 0.107 nan 8.300 nan 0.000 0.492 309 A N -0.113 122.639 122.820 -0.114 0.000 1.933 309 A HA -0.161 4.159 4.320 0.000 0.000 0.218 309 A C 1.997 179.661 177.584 0.134 0.000 1.175 309 A CA 1.300 53.309 52.037 -0.046 0.000 0.628 309 A CB -1.168 17.797 19.000 -0.058 0.000 0.814 309 A HN 0.475 nan 8.150 nan 0.000 0.444 310 W N -0.413 120.928 121.300 0.068 0.000 2.402 310 W HA 0.053 4.713 4.660 0.000 0.000 0.286 310 W C 2.667 179.197 176.519 0.018 0.000 1.221 310 W CA 0.557 57.937 57.345 0.057 0.000 1.257 310 W CB -1.136 28.329 29.460 0.008 0.000 1.120 310 W HN 0.462 nan 8.180 nan 0.000 0.551 311 A N 0.370 123.282 122.820 0.154 0.000 1.930 311 A HA -0.119 4.201 4.320 0.000 0.000 0.217 311 A C 2.129 179.667 177.584 -0.077 0.000 1.175 311 A CA 1.230 53.280 52.037 0.022 0.000 0.627 311 A CB -0.938 18.040 19.000 -0.037 0.000 0.815 311 A HN 0.220 nan 8.150 nan 0.000 0.443 312 L N -0.530 120.591 121.223 -0.171 0.000 2.141 312 L HA -0.142 4.199 4.340 0.000 0.000 0.209 312 L C 1.750 178.643 176.870 0.038 0.000 1.094 312 L CA 1.071 55.732 54.840 -0.299 0.000 0.763 312 L CB -0.635 40.855 42.059 -0.947 0.000 0.908 312 L HN 0.295 nan 8.230 nan 0.000 0.437 313 D N -0.128 120.441 120.400 0.280 0.000 2.144 313 D HA -0.124 4.516 4.640 0.000 0.000 0.200 313 D C 2.340 178.781 176.300 0.236 0.000 0.978 313 D CA 1.005 55.253 54.000 0.413 0.000 0.833 313 D CB 0.006 41.047 40.800 0.402 0.000 0.961 313 D HN 0.124 nan 8.370 nan 0.000 0.470 314 V N 1.158 121.161 119.914 0.148 0.000 2.358 314 V HA -0.190 3.930 4.120 0.000 0.000 0.246 314 V C 2.475 178.610 176.094 0.068 0.000 1.047 314 V CA 0.882 63.235 62.300 0.088 0.000 1.035 314 V CB -0.409 31.448 31.823 0.056 0.000 0.658 314 V HN 0.120 nan 8.190 nan 0.000 0.452 315 L N 0.987 122.232 121.223 0.035 0.000 2.012 315 L HA -0.137 4.203 4.340 0.000 0.000 0.210 315 L C 2.454 179.374 176.870 0.082 0.000 1.073 315 L CA 2.461 57.297 54.840 -0.007 0.000 0.748 315 L CB -0.898 41.077 42.059 -0.140 0.000 0.891 315 L HN 0.225 nan 8.230 nan 0.000 0.431 316 A N -0.457 122.505 122.820 0.237 0.000 1.877 316 A HA -0.271 4.049 4.320 0.000 0.000 0.216 316 A C 2.357 180.054 177.584 0.188 0.000 1.186 316 A CA 2.050 54.287 52.037 0.332 0.000 0.620 316 A CB -0.697 18.592 19.000 0.482 0.000 0.822 316 A HN 0.471 nan 8.150 nan 0.000 0.443 317 K N -0.180 120.310 120.400 0.151 0.000 2.032 317 K HA -0.147 4.173 4.320 0.000 0.000 0.209 317 K C 2.113 178.745 176.600 0.054 0.000 1.048 317 K CA 1.656 57.998 56.287 0.092 0.000 0.927 317 K CB -0.236 32.314 32.500 0.084 0.000 0.712 317 K HN 0.316 nan 8.250 nan 0.000 0.441 318 R N 0.279 120.805 120.500 0.044 0.000 2.081 318 R HA -0.035 4.306 4.340 0.000 0.000 0.235 318 R C 2.352 178.642 176.300 -0.017 0.000 1.131 318 R CA 1.481 57.589 56.100 0.013 0.000 0.960 318 R CB -0.655 29.653 30.300 0.013 0.000 0.856 318 R HN 0.328 nan 8.270 nan 0.000 0.436 319 L N 0.923 122.142 121.223 -0.006 0.000 2.341 319 L HA 0.048 4.388 4.340 0.000 0.000 0.214 319 L C 2.581 179.435 176.870 -0.026 0.000 1.115 319 L CA 0.496 55.316 54.840 -0.034 0.000 0.820 319 L CB -0.353 41.694 42.059 -0.020 0.000 0.944 319 L HN 0.165 nan 8.230 nan 0.000 0.452 320 R N 0.453 120.961 120.500 0.014 0.000 2.148 320 R HA -0.089 4.251 4.340 0.000 0.000 0.227 320 R C 1.870 178.138 176.300 -0.052 0.000 1.103 320 R CA 1.567 57.673 56.100 0.009 0.000 0.983 320 R CB -0.506 29.823 30.300 0.049 0.000 0.874 320 R HN 0.343 nan 8.270 nan 0.000 0.451 321 S N -0.266 115.382 115.700 -0.085 0.000 2.556 321 S HA 0.221 4.691 4.470 0.000 0.000 0.216 321 S C 0.776 175.171 174.600 -0.341 0.000 0.970 321 S CA -0.618 57.492 58.200 -0.151 0.000 0.912 321 S CB -0.002 63.150 63.200 -0.080 0.000 0.790 321 S HN 0.160 nan 8.310 nan 0.000 0.504 322 M N 2.563 121.980 119.600 -0.305 0.000 2.247 322 M HA 0.288 4.768 4.480 0.000 0.000 0.326 322 M C -0.249 175.765 176.300 -0.476 0.000 1.134 322 M CA -0.090 54.986 55.300 -0.372 0.000 1.136 322 M CB 0.484 32.941 32.600 -0.238 0.000 1.454 322 M HN 0.218 nan 8.290 nan 0.000 0.467 323 H N 1.710 120.744 119.070 -0.060 0.000 2.638 323 H HA 0.417 4.973 4.556 0.000 0.000 0.303 323 H C -1.121 174.028 175.328 -0.298 0.000 1.034 323 H CA -0.468 55.481 56.048 -0.165 0.000 1.225 323 H CB 0.389 30.136 29.762 -0.025 0.000 1.394 323 H HN 0.325 nan 8.280 nan 0.000 0.477 324 V N 4.641 124.353 119.914 -0.337 0.000 2.472 324 V HA 0.373 4.494 4.120 0.000 0.000 0.290 324 V C -0.209 175.553 176.094 -0.553 0.000 1.037 324 V CA -0.583 61.548 62.300 -0.281 0.000 0.908 324 V CB 0.834 32.587 31.823 -0.117 0.000 0.985 324 V HN 0.420 nan 8.190 nan 0.000 0.454 325 F N 3.586 123.580 119.950 0.074 0.000 2.563 325 F HA 0.648 5.175 4.527 0.000 0.000 0.316 325 F C -0.249 175.580 175.800 0.049 0.000 1.076 325 F CA -0.979 57.054 58.000 0.055 0.000 0.921 325 F CB 1.785 40.811 39.000 0.045 0.000 1.209 325 F HN 0.165 nan 8.300 nan 0.000 0.462 326 I N 3.901 124.596 120.570 0.208 0.000 2.354 326 I HA 0.337 4.507 4.170 0.000 0.000 0.292 326 I C -0.800 175.362 176.117 0.075 0.000 0.989 326 I CA -0.717 60.658 61.300 0.125 0.000 1.188 326 I CB 1.338 39.391 38.000 0.087 0.000 1.342 326 I HN 0.388 nan 8.210 nan 0.000 0.457 327 L N 6.515 127.750 121.223 0.021 0.000 2.305 327 L HA 0.464 4.805 4.340 0.000 0.000 0.284 327 L C -0.340 176.407 176.870 -0.205 0.000 1.013 327 L CA -0.173 54.583 54.840 -0.141 0.000 0.819 327 L CB 1.246 43.137 42.059 -0.280 0.000 1.227 327 L HN 0.426 nan 8.230 nan 0.000 0.417 328 D N 3.433 123.728 120.400 -0.176 0.000 2.352 328 D HA 0.047 4.687 4.640 0.000 0.000 0.245 328 D C 0.014 176.205 176.300 -0.181 0.000 1.224 328 D CA 0.325 54.261 54.000 -0.106 0.000 0.879 328 D CB 0.391 41.159 40.800 -0.054 0.000 1.057 328 D HN 0.520 nan 8.370 nan 0.000 0.491 329 Y N 1.430 121.706 120.300 -0.039 0.000 2.471 329 Y HA 0.068 4.618 4.550 0.001 0.000 0.286 329 Y C 1.009 176.883 175.900 -0.044 0.000 1.188 329 Y CA -0.162 57.909 58.100 -0.049 0.000 1.286 329 Y CB 0.297 38.708 38.460 -0.081 0.000 1.072 329 Y HN 0.331 nan 8.280 nan 0.000 0.517 330 D N 1.766 122.209 120.400 0.071 0.000 2.845 330 D HA 0.090 4.731 4.640 0.000 0.000 0.235 330 D C -0.259 176.055 176.300 0.023 0.000 1.158 330 D CA 0.078 54.105 54.000 0.044 0.000 0.990 330 D CB -0.485 40.334 40.800 0.032 0.000 1.094 330 D HN 0.526 nan 8.370 nan 0.000 0.486 331 Q N -1.419 118.396 119.800 0.026 0.000 2.804 331 Q HA 0.290 4.630 4.340 0.000 0.000 0.302 331 Q C -0.838 175.174 176.000 0.019 0.000 0.885 331 Q CA -1.074 54.735 55.803 0.010 0.000 0.759 331 Q CB 0.046 28.777 28.738 -0.012 0.000 1.465 331 Q HN 0.080 nan 8.270 nan 0.000 0.432 332 S N -0.546 115.159 115.700 0.009 0.000 2.589 332 S HA 0.208 4.678 4.470 0.000 0.000 0.265 332 S C -1.842 172.766 174.600 0.014 0.000 1.342 332 S CA -0.335 57.873 58.200 0.013 0.000 1.005 332 S CB 0.404 63.607 63.200 0.005 0.000 0.909 332 S HN 0.555 nan 8.310 nan 0.000 0.555 333 P HA -0.119 nan 4.420 nan 0.000 0.215 333 P C 1.612 178.912 177.300 -0.000 0.000 1.157 333 P CA 2.125 65.239 63.100 0.023 0.000 0.874 333 P CB -0.293 31.421 31.700 0.023 0.000 0.790 334 A N -0.457 122.358 122.820 -0.008 0.000 1.933 334 A HA -0.056 4.264 4.320 0.000 0.000 0.218 334 A C 2.484 180.050 177.584 -0.030 0.000 1.175 334 A CA 1.984 54.009 52.037 -0.019 0.000 0.628 334 A CB -1.826 17.165 19.000 -0.016 0.000 0.814 334 A HN 0.282 nan 8.150 nan 0.000 0.444 335 G N -0.647 108.136 108.800 -0.027 0.000 2.433 335 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 335 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 335 G C 1.612 176.474 174.900 -0.065 0.000 1.186 335 G CA 1.316 46.392 45.100 -0.039 0.000 0.779 335 G HN 0.513 nan 8.290 nan 0.000 0.543 336 C N -0.068 119.190 119.300 -0.069 0.000 2.398 336 C HA -0.042 4.418 4.460 0.000 0.000 0.276 336 C C 2.821 177.737 174.990 -0.124 0.000 1.222 336 C CA 1.051 59.990 59.018 -0.132 0.000 1.746 336 C CB -0.969 26.712 27.740 -0.099 0.000 2.039 336 C HN 0.565 nan 8.230 nan 0.000 0.470 337 R N 1.030 121.484 120.500 -0.076 0.000 2.082 337 R HA -0.170 4.170 4.340 0.000 0.000 0.234 337 R C 1.738 177.990 176.300 -0.080 0.000 1.136 337 R CA 2.347 58.403 56.100 -0.073 0.000 0.935 337 R CB -0.522 29.745 30.300 -0.054 0.000 0.842 337 R HN 0.487 nan 8.270 nan 0.000 0.430 338 D N 0.200 120.559 120.400 -0.069 0.000 2.144 338 D HA -0.117 4.523 4.640 0.000 0.000 0.199 338 D C 1.760 178.013 176.300 -0.078 0.000 0.984 338 D CA 1.404 55.364 54.000 -0.066 0.000 0.834 338 D CB -0.308 40.462 40.800 -0.051 0.000 0.955 338 D HN 0.419 nan 8.370 nan 0.000 0.465 339 A N 0.945 123.711 122.820 -0.091 0.000 1.877 339 A HA -0.160 4.160 4.320 0.000 0.000 0.216 339 A C 2.171 179.684 177.584 -0.119 0.000 1.186 339 A CA 1.142 53.117 52.037 -0.103 0.000 0.620 339 A CB -0.797 18.128 19.000 -0.126 0.000 0.822 339 A HN 0.246 nan 8.150 nan 0.000 0.443 340 L N -0.811 120.330 121.223 -0.136 0.000 2.017 340 L HA -0.120 4.220 4.340 0.000 0.000 0.208 340 L C 2.255 179.049 176.870 -0.126 0.000 1.073 340 L CA 2.056 56.815 54.840 -0.135 0.000 0.745 340 L CB -0.662 41.322 42.059 -0.125 0.000 0.894 340 L HN 0.339 nan 8.230 nan 0.000 0.432 341 L N -0.494 120.665 121.223 -0.106 0.000 2.079 341 L HA -0.233 4.108 4.340 0.000 0.000 0.210 341 L C 2.568 179.377 176.870 -0.103 0.000 1.081 341 L CA 1.885 56.666 54.840 -0.098 0.000 0.752 341 L CB -0.864 41.147 42.059 -0.079 0.000 0.896 341 L HN 0.507 nan 8.230 nan 0.000 0.433 342 Q N -0.767 118.975 119.800 -0.097 0.000 2.079 342 Q HA -0.167 4.174 4.340 0.000 0.000 0.200 342 Q C 2.228 178.154 176.000 -0.123 0.000 0.974 342 Q CA 1.582 57.331 55.803 -0.091 0.000 0.840 342 Q CB -0.262 28.434 28.738 -0.071 0.000 0.898 342 Q HN 0.470 nan 8.270 nan 0.000 0.430 343 L N 0.938 122.066 121.223 -0.158 0.000 2.127 343 L HA -0.165 4.175 4.340 0.000 0.000 0.211 343 L C 2.611 179.250 176.870 -0.386 0.000 1.089 343 L CA 2.232 56.917 54.840 -0.258 0.000 0.757 343 L CB -1.302 40.596 42.059 -0.269 0.000 0.899 343 L HN 0.380 nan 8.230 nan 0.000 0.434 344 T N -5.149 109.235 114.554 -0.283 0.000 2.849 344 T HA -0.186 4.165 4.350 0.000 0.000 0.270 344 T C 2.046 176.622 174.700 -0.207 0.000 1.066 344 T CA 1.449 63.395 62.100 -0.257 0.000 1.130 344 T CB -0.572 68.201 68.868 -0.159 0.000 0.864 344 T HN 0.231 nan 8.240 nan 0.000 0.481 345 S N 1.351 116.954 115.700 -0.161 0.000 2.400 345 S HA 0.070 4.541 4.470 0.000 0.000 0.232 345 S C 2.022 176.567 174.600 -0.090 0.000 1.025 345 S CA 1.066 59.203 58.200 -0.105 0.000 0.993 345 S CB -0.664 62.490 63.200 -0.076 0.000 0.808 345 S HN 0.811 nan 8.310 nan 0.000 0.478 346 G N 0.372 109.104 108.800 -0.114 0.000 3.371 346 G HA2 0.372 4.332 3.960 0.000 0.000 0.248 346 G HA3 0.372 4.332 3.960 0.000 0.000 0.248 346 G C 0.113 175.031 174.900 0.031 0.000 1.161 346 G CA -0.353 44.740 45.100 -0.012 0.000 0.796 346 G HN 0.305 nan 8.290 nan 0.000 0.539 347 M N 0.761 120.301 119.600 -0.100 0.000 2.342 347 M HA 0.323 4.804 4.480 0.000 0.000 0.332 347 M C -0.326 175.960 176.300 -0.023 0.000 1.166 347 M CA -0.563 54.727 55.300 -0.016 0.000 1.086 347 M CB 2.313 34.828 32.600 -0.143 0.000 1.541 347 M HN -0.257 nan 8.290 nan 0.000 0.462 348 V N 2.752 122.638 119.914 -0.047 0.000 2.498 348 V HA 0.165 4.285 4.120 0.000 0.000 0.279 348 V C 0.047 176.140 176.094 -0.001 0.000 1.048 348 V CA -0.478 61.770 62.300 -0.088 0.000 0.967 348 V CB 0.860 32.531 31.823 -0.253 0.000 0.988 348 V HN 0.812 nan 8.190 nan 0.000 0.473 349 Q N 2.200 121.985 119.800 -0.025 0.000 2.193 349 Q HA 0.707 5.047 4.340 0.000 0.000 0.246 349 Q C 0.021 175.998 176.000 -0.039 0.000 0.959 349 Q CA -0.609 55.178 55.803 -0.027 0.000 0.904 349 Q CB 2.074 30.773 28.738 -0.066 0.000 1.238 349 Q HN 0.933 nan 8.270 nan 0.000 0.469 350 T N -2.925 111.605 114.554 -0.039 0.000 2.883 350 T HA 0.409 4.759 4.350 0.000 0.000 0.296 350 T C -0.578 174.073 174.700 -0.082 0.000 1.117 350 T CA -0.927 61.152 62.100 -0.035 0.000 1.006 350 T CB 1.182 70.093 68.868 0.071 0.000 1.191 350 T HN 0.429 nan 8.240 nan 0.000 0.508 351 H N -0.191 118.915 119.070 0.060 0.000 2.509 351 H HA 0.587 5.143 4.556 0.000 0.000 0.359 351 H C 0.422 175.790 175.328 0.066 0.000 1.253 351 H CA -0.292 55.788 56.048 0.053 0.000 1.373 351 H CB 1.653 31.442 29.762 0.045 0.000 1.555 351 H HN 0.707 nan 8.280 nan 0.000 0.586 352 V N -0.967 119.071 119.914 0.207 0.000 2.834 352 V HA 0.227 4.347 4.120 0.000 0.000 0.313 352 V C 1.345 177.521 176.094 0.137 0.000 1.060 352 V CA -0.285 62.111 62.300 0.161 0.000 0.989 352 V CB 1.334 33.242 31.823 0.142 0.000 1.041 352 V HN 0.978 nan 8.190 nan 0.000 0.459 353 T N -0.746 113.881 114.554 0.121 0.000 2.896 353 T HA 0.063 4.413 4.350 0.000 0.000 0.263 353 T C 0.846 175.578 174.700 0.054 0.000 1.050 353 T CA 1.101 63.241 62.100 0.066 0.000 1.140 353 T CB -0.484 68.397 68.868 0.022 0.000 0.877 353 T HN 1.198 nan 8.240 nan 0.000 0.457 354 T N -1.186 113.419 114.554 0.085 0.000 2.930 354 T HA 0.567 4.917 4.350 0.000 0.000 0.290 354 T C -2.298 172.451 174.700 0.082 0.000 1.052 354 T CA -1.954 60.188 62.100 0.070 0.000 1.017 354 T CB 2.180 71.089 68.868 0.069 0.000 1.137 354 T HN -0.166 nan 8.240 nan 0.000 0.511 355 P HA 0.125 nan 4.420 nan 0.000 0.222 355 P C 1.287 178.620 177.300 0.055 0.000 1.153 355 P CA 0.792 63.923 63.100 0.052 0.000 0.798 355 P CB -0.335 31.386 31.700 0.036 0.000 0.796 356 G N -0.572 108.267 108.800 0.066 0.000 3.314 356 G HA2 0.046 4.007 3.960 0.000 0.000 0.238 356 G HA3 0.046 4.007 3.960 0.000 0.000 0.238 356 G C 1.265 176.215 174.900 0.084 0.000 1.184 356 G CA -0.001 45.137 45.100 0.063 0.000 0.806 356 G HN 0.130 nan 8.290 nan 0.000 0.536 357 S N 0.604 116.375 115.700 0.118 0.000 2.387 357 S HA -0.032 4.438 4.470 0.000 0.000 0.226 357 S C 2.359 176.932 174.600 -0.045 0.000 1.026 357 S CA 0.243 58.517 58.200 0.123 0.000 0.972 357 S CB -0.029 63.340 63.200 0.280 0.000 0.814 357 S HN 0.279 nan 8.310 nan 0.000 0.477 358 I N 2.259 122.827 120.570 -0.003 0.000 2.076 358 I HA -0.110 4.060 4.170 0.000 0.000 0.237 358 I C -0.731 175.356 176.117 -0.050 0.000 1.059 358 I CA 1.510 62.794 61.300 -0.027 0.000 1.317 358 I CB -2.915 35.083 38.000 -0.004 0.000 1.037 358 I HN 0.158 nan 8.210 nan 0.000 0.398 359 P HA -0.130 nan 4.420 nan 0.000 0.215 359 P C 1.832 179.102 177.300 -0.051 0.000 1.157 359 P CA 1.978 65.060 63.100 -0.030 0.000 0.874 359 P CB -0.275 31.419 31.700 -0.009 0.000 0.790 360 T N -0.218 114.296 114.554 -0.067 0.000 2.665 360 T HA -0.168 4.182 4.350 0.000 0.000 0.268 360 T C 1.797 176.405 174.700 -0.153 0.000 1.035 360 T CA 1.306 63.346 62.100 -0.100 0.000 1.151 360 T CB -1.001 67.787 68.868 -0.134 0.000 0.862 360 T HN 0.083 nan 8.240 nan 0.000 0.438 361 I N 0.604 121.047 120.570 -0.212 0.000 2.226 361 I HA -0.204 3.966 4.170 0.000 0.000 0.245 361 I C 2.750 178.795 176.117 -0.119 0.000 1.100 361 I CA 0.867 62.059 61.300 -0.180 0.000 1.374 361 I CB -0.521 37.379 38.000 -0.167 0.000 1.057 361 I HN 0.346 nan 8.210 nan 0.000 0.413 362 C N 0.857 120.101 119.300 -0.094 0.000 2.413 362 C HA -0.190 4.270 4.460 0.000 0.000 0.276 362 C C 2.502 177.456 174.990 -0.059 0.000 1.236 362 C CA 0.964 59.937 59.018 -0.076 0.000 1.735 362 C CB -1.048 26.659 27.740 -0.055 0.000 2.031 362 C HN 0.540 nan 8.230 nan 0.000 0.474 363 D N 0.721 121.093 120.400 -0.047 0.000 2.104 363 D HA -0.131 4.510 4.640 0.000 0.000 0.194 363 D C 2.072 178.362 176.300 -0.017 0.000 0.994 363 D CA 0.843 54.828 54.000 -0.026 0.000 0.830 363 D CB -0.769 40.020 40.800 -0.018 0.000 0.959 363 D HN 0.316 nan 8.370 nan 0.000 0.452 364 L N 1.194 122.402 121.223 -0.026 0.000 1.989 364 L HA -0.193 4.148 4.340 0.000 0.000 0.211 364 L C 2.166 179.044 176.870 0.014 0.000 1.071 364 L CA 2.165 57.008 54.840 0.004 0.000 0.749 364 L CB -1.060 40.993 42.059 -0.011 0.000 0.890 364 L HN -0.026 nan 8.230 nan 0.000 0.431 365 A N -0.011 122.773 122.820 -0.062 0.000 1.877 365 A HA -0.249 4.072 4.320 0.000 0.000 0.216 365 A C 2.276 179.843 177.584 -0.028 0.000 1.186 365 A CA 1.777 53.746 52.037 -0.112 0.000 0.620 365 A CB -0.527 18.349 19.000 -0.207 0.000 0.822 365 A HN 0.453 nan 8.150 nan 0.000 0.443 366 R N -0.629 119.856 120.500 -0.024 0.000 2.081 366 R HA -0.064 4.276 4.340 0.000 0.000 0.235 366 R C 2.329 178.641 176.300 0.020 0.000 1.131 366 R CA 2.048 58.145 56.100 -0.006 0.000 0.960 366 R CB -1.018 29.274 30.300 -0.013 0.000 0.856 366 R HN 0.562 nan 8.270 nan 0.000 0.436 367 T N 0.500 115.072 114.554 0.030 0.000 2.708 367 T HA -0.164 4.186 4.350 0.000 0.000 0.266 367 T C 1.401 176.130 174.700 0.048 0.000 1.037 367 T CA 1.486 63.604 62.100 0.029 0.000 1.146 367 T CB -0.413 68.472 68.868 0.029 0.000 0.865 367 T HN 0.158 nan 8.240 nan 0.000 0.435 368 F N 2.324 122.228 119.950 -0.076 0.000 2.069 368 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 368 F C 2.497 178.225 175.800 -0.120 0.000 1.113 368 F CA 1.205 59.148 58.000 -0.095 0.000 1.214 368 F CB -0.875 38.067 39.000 -0.097 0.000 0.978 368 F HN 0.147 nan 8.300 nan 0.000 0.474 369 A N 0.483 123.440 122.820 0.229 0.000 1.883 369 A HA -0.261 4.059 4.320 0.000 0.000 0.217 369 A C 2.419 179.990 177.584 -0.022 0.000 1.186 369 A CA 2.010 54.091 52.037 0.073 0.000 0.624 369 A CB -1.003 17.994 19.000 -0.005 0.000 0.822 369 A HN 0.498 nan 8.150 nan 0.000 0.444 370 R N -0.488 119.999 120.500 -0.022 0.000 2.073 370 R HA -0.181 4.159 4.340 0.000 0.000 0.234 370 R C 2.257 178.515 176.300 -0.070 0.000 1.134 370 R CA 1.928 58.005 56.100 -0.039 0.000 0.952 370 R CB -0.266 30.019 30.300 -0.025 0.000 0.850 370 R HN 0.735 nan 8.270 nan 0.000 0.433 371 E N -0.566 119.574 120.200 -0.100 0.000 2.112 371 E HA -0.113 4.237 4.350 0.000 0.000 0.190 371 E C 1.730 178.217 176.600 -0.188 0.000 0.979 371 E CA 1.008 57.330 56.400 -0.131 0.000 0.814 371 E CB 0.190 29.808 29.700 -0.136 0.000 0.762 371 E HN 0.367 nan 8.360 nan 0.000 0.460 372 M N -0.885 118.535 119.600 -0.300 0.000 2.491 372 M HA 0.195 4.675 4.480 0.000 0.000 0.259 372 M C 0.988 177.120 176.300 -0.280 0.000 1.163 372 M CA 0.220 55.301 55.300 -0.365 0.000 1.109 372 M CB 1.416 33.594 32.600 -0.704 0.000 1.353 372 M HN 0.002 nan 8.290 nan 0.000 0.500 373 G N 1.811 110.497 108.800 -0.189 0.000 3.161 373 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 373 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 373 G C -0.595 174.252 174.900 -0.089 0.000 0.893 373 G CA -0.029 44.994 45.100 -0.128 0.000 1.756 373 G HN 0.299 nan 8.290 nan 0.000 0.549 374 E N 0.000 120.146 120.200 -0.090 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 374 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440