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 2j0b_1_A DATA FIRST_RESID 50 DATA SEQUENCE ELQLGDIFIA VKTTWAFHRS RLDLLLDTWV SRIRQQTFIF TDSPDERLQE DATA SEQUENCE RLGPHLVVTQ cXXXXXXXAL ScKMAAEFDA FLVSGLRWFc HVDDDNYVNP DATA SEQUENCE KALLQLLKTF PQDRDVYVGK PSLXXXXXXX XXXXXXXXXX XXFWFATGGA DATA SEQUENCE GFcINRQLAL KMVPWASGSH FVDTSALIRL PDDCTVGYII ECKLGGRLQP DATA SEQUENCE SPLFHSHLET LQLLGAAQLP EQVTLSYGVF EGKLNVIKLP GPFSHEEDPS DATA SEQUENCE RFRSLHcLLY PDTPWcPLL 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 50 E HA 0.000 nan 4.350 nan 0.000 0.291 50 E C 0.000 176.661 176.600 0.101 0.000 1.382 50 E CA 0.000 56.447 56.400 0.078 0.000 0.976 50 E CB 0.000 29.747 29.700 0.078 0.000 0.812 51 L N 2.936 124.232 121.223 0.122 0.000 2.499 51 L HA 0.306 4.649 4.340 0.005 0.000 0.273 51 L C -0.316 176.625 176.870 0.119 0.000 1.195 51 L CA 0.691 55.625 54.840 0.156 0.000 0.882 51 L CB 0.464 42.639 42.059 0.192 0.000 1.133 51 L HN 0.179 nan 8.230 nan 0.000 0.483 52 Q N 3.719 123.599 119.800 0.133 0.000 2.378 52 Q HA 0.303 4.646 4.340 0.005 0.000 0.276 52 Q C 0.936 177.008 176.000 0.121 0.000 1.083 52 Q CA -0.792 55.075 55.803 0.108 0.000 0.856 52 Q CB 1.504 30.303 28.738 0.102 0.000 1.383 52 Q HN 0.684 nan 8.270 nan 0.000 0.458 53 L N 0.458 121.739 121.223 0.098 0.000 2.127 53 L HA -0.168 4.175 4.340 0.005 0.000 0.211 53 L C 1.938 178.896 176.870 0.146 0.000 1.089 53 L CA 1.612 56.514 54.840 0.103 0.000 0.757 53 L CB -0.536 41.569 42.059 0.077 0.000 0.899 53 L HN 0.868 nan 8.230 nan 0.000 0.434 54 G N -0.776 108.112 108.800 0.147 0.000 2.479 54 G HA2 -0.234 3.729 3.960 0.005 0.000 0.220 54 G HA3 -0.234 3.729 3.960 0.005 0.000 0.220 54 G C 1.045 176.081 174.900 0.227 0.000 1.115 54 G CA 0.747 45.951 45.100 0.174 0.000 0.757 54 G HN 0.356 nan 8.290 nan 0.000 0.560 55 D N 0.020 120.567 120.400 0.246 0.000 2.340 55 D HA 0.120 4.763 4.640 0.005 0.000 0.220 55 D C 0.650 177.209 176.300 0.432 0.000 1.039 55 D CA 0.192 54.385 54.000 0.321 0.000 0.866 55 D CB 0.595 41.595 40.800 0.333 0.000 0.913 55 D HN 0.308 nan 8.370 nan 0.000 0.523 56 I N 0.333 121.132 120.570 0.382 0.000 2.404 56 I HA 0.251 4.424 4.170 0.005 0.000 0.293 56 I C -0.684 175.712 176.117 0.465 0.000 0.992 56 I CA -1.022 60.528 61.300 0.416 0.000 1.149 56 I CB 1.804 39.953 38.000 0.249 0.000 1.315 56 I HN -0.288 nan 8.210 nan 0.000 0.446 57 F N 7.538 127.717 119.950 0.382 0.000 2.375 57 F HA 0.584 5.114 4.527 0.005 0.000 0.361 57 F C -0.527 175.424 175.800 0.252 0.000 1.117 57 F CA -0.517 57.735 58.000 0.419 0.000 1.037 57 F CB 0.674 40.036 39.000 0.603 0.000 1.192 57 F HN 0.216 nan 8.300 nan 0.000 0.452 58 I N 6.078 126.720 120.570 0.119 0.000 2.321 58 I HA 0.513 4.686 4.170 0.005 0.000 0.291 58 I C -0.239 175.942 176.117 0.108 0.000 0.998 58 I CA -0.617 60.721 61.300 0.064 0.000 1.227 58 I CB 1.352 39.419 38.000 0.111 0.000 1.368 58 I HN 0.693 nan 8.210 nan 0.000 0.466 59 A N 6.839 129.715 122.820 0.094 0.000 2.303 59 A HA 0.751 5.074 4.320 0.005 0.000 0.320 59 A C -0.679 176.988 177.584 0.139 0.000 1.192 59 A CA -0.491 51.746 52.037 0.334 0.000 0.821 59 A CB 1.106 20.373 19.000 0.444 0.000 1.188 59 A HN 0.448 nan 8.150 nan 0.000 0.492 60 V N 3.331 123.424 119.914 0.298 0.000 2.384 60 V HA 0.333 4.456 4.120 0.005 0.000 0.287 60 V C 0.307 176.571 176.094 0.282 0.000 1.020 60 V CA -0.725 61.685 62.300 0.183 0.000 0.850 60 V CB 1.515 33.453 31.823 0.191 0.000 0.987 60 V HN 0.901 nan 8.190 nan 0.000 0.436 61 K N 2.938 123.452 120.400 0.190 0.000 2.258 61 K HA 0.571 4.894 4.320 0.005 0.000 0.284 61 K C -0.323 176.451 176.600 0.290 0.000 1.051 61 K CA 0.070 56.537 56.287 0.301 0.000 0.923 61 K CB 1.214 33.919 32.500 0.342 0.000 1.046 61 K HN 0.837 nan 8.250 nan 0.000 0.474 62 T N 1.170 115.917 114.554 0.322 0.000 2.681 62 T HA 0.414 4.767 4.350 0.005 0.000 0.296 62 T C -1.501 173.382 174.700 0.304 0.000 1.157 62 T CA -0.413 61.889 62.100 0.338 0.000 1.025 62 T CB 1.895 70.971 68.868 0.346 0.000 1.441 62 T HN 0.625 nan 8.240 nan 0.000 0.504 63 T N 0.079 114.781 114.554 0.247 0.000 2.894 63 T HA 0.337 4.690 4.350 0.005 0.000 0.309 63 T C 0.207 174.827 174.700 -0.133 0.000 1.208 63 T CA -0.392 61.763 62.100 0.092 0.000 1.016 63 T CB 1.124 69.978 68.868 -0.023 0.000 1.192 63 T HN 0.705 nan 8.240 nan 0.000 0.491 64 W N 3.577 124.612 121.300 -0.442 0.000 2.305 64 W HA -0.183 4.480 4.660 0.005 0.000 0.308 64 W C 1.534 177.680 176.519 -0.621 0.000 1.226 64 W CA 1.953 58.785 57.345 -0.856 0.000 1.253 64 W CB -0.662 28.567 29.460 -0.385 0.000 1.146 64 W HN 0.792 nan 8.180 nan 0.000 0.507 65 A N -0.450 121.967 122.820 -0.670 0.000 2.172 65 A HA -0.081 4.242 4.320 0.005 0.000 0.216 65 A C 1.199 178.512 177.584 -0.451 0.000 1.154 65 A CA 0.975 52.595 52.037 -0.695 0.000 0.701 65 A CB -1.024 17.654 19.000 -0.537 0.000 0.789 65 A HN 0.305 nan 8.150 nan 0.000 0.465 66 F N -1.273 118.537 119.950 -0.233 0.000 2.653 66 F HA 0.235 4.765 4.527 0.005 0.000 0.304 66 F C 1.661 177.449 175.800 -0.020 0.000 1.092 66 F CA -0.838 57.108 58.000 -0.090 0.000 1.279 66 F CB -1.072 37.939 39.000 0.018 0.000 1.044 66 F HN 0.389 nan 8.300 nan 0.000 0.564 67 H N -0.243 118.807 119.070 -0.033 0.000 2.319 67 H HA -0.122 4.437 4.556 0.005 0.000 0.299 67 H C 2.074 177.357 175.328 -0.076 0.000 1.092 67 H CA 1.248 57.263 56.048 -0.056 0.000 1.302 67 H CB 0.337 30.030 29.762 -0.115 0.000 1.373 67 H HN -0.019 nan 8.280 nan 0.000 0.497 68 R N 0.497 120.995 120.500 -0.003 0.000 2.062 68 R HA -0.059 4.284 4.340 0.005 0.000 0.229 68 R C 2.654 178.940 176.300 -0.024 0.000 1.128 68 R CA 1.332 57.408 56.100 -0.041 0.000 0.960 68 R CB -0.713 29.535 30.300 -0.087 0.000 0.855 68 R HN 0.394 nan 8.270 nan 0.000 0.432 69 S N 0.292 115.998 115.700 0.011 0.000 2.428 69 S HA 0.013 4.486 4.470 0.005 0.000 0.230 69 S C 1.834 176.432 174.600 -0.004 0.000 1.014 69 S CA 0.580 58.782 58.200 0.003 0.000 0.957 69 S CB 0.088 63.317 63.200 0.047 0.000 0.784 69 S HN 0.256 nan 8.310 nan 0.000 0.499 70 R N -1.029 119.500 120.500 0.049 0.000 2.320 70 R HA 0.404 4.747 4.340 0.005 0.000 0.193 70 R C 1.877 178.223 176.300 0.076 0.000 0.885 70 R CA -0.147 55.994 56.100 0.068 0.000 1.085 70 R CB -0.304 30.026 30.300 0.050 0.000 1.253 70 R HN 0.208 nan 8.270 nan 0.000 0.636 71 L N 1.882 123.150 121.223 0.075 0.000 2.068 71 L HA -0.066 4.277 4.340 0.005 0.000 0.204 71 L C 1.114 177.945 176.870 -0.066 0.000 1.076 71 L CA 1.952 56.807 54.840 0.024 0.000 0.753 71 L CB -0.715 41.372 42.059 0.047 0.000 0.910 71 L HN 0.115 nan 8.230 nan 0.000 0.439 72 D N -0.112 120.245 120.400 -0.071 0.000 2.158 72 D HA -0.239 4.404 4.640 0.005 0.000 0.197 72 D C 2.118 178.326 176.300 -0.154 0.000 0.995 72 D CA 1.080 55.006 54.000 -0.124 0.000 0.846 72 D CB -0.172 40.557 40.800 -0.118 0.000 0.941 72 D HN 0.214 nan 8.370 nan 0.000 0.456 73 L N 0.542 121.698 121.223 -0.112 0.000 2.046 73 L HA -0.126 4.217 4.340 0.005 0.000 0.208 73 L C 2.085 178.914 176.870 -0.069 0.000 1.077 73 L CA 1.481 56.265 54.840 -0.094 0.000 0.747 73 L CB -0.550 41.487 42.059 -0.036 0.000 0.896 73 L HN 0.024 nan 8.230 nan 0.000 0.432 74 L N -1.353 119.824 121.223 -0.077 0.000 2.093 74 L HA -0.180 4.163 4.340 0.005 0.000 0.208 74 L C 2.513 179.089 176.870 -0.491 0.000 1.085 74 L CA 0.963 55.634 54.840 -0.281 0.000 0.755 74 L CB -0.644 41.217 42.059 -0.330 0.000 0.904 74 L HN 0.292 nan 8.230 nan 0.000 0.435 75 L N -0.296 120.708 121.223 -0.365 0.000 2.083 75 L HA -0.194 4.149 4.340 0.005 0.000 0.209 75 L C 2.055 178.751 176.870 -0.291 0.000 1.083 75 L CA 0.963 55.590 54.840 -0.356 0.000 0.752 75 L CB -0.613 41.284 42.059 -0.269 0.000 0.899 75 L HN 0.284 nan 8.230 nan 0.000 0.433 76 D N -0.691 119.556 120.400 -0.256 0.000 2.224 76 D HA -0.086 4.557 4.640 0.005 0.000 0.205 76 D C 1.763 177.968 176.300 -0.158 0.000 0.965 76 D CA 1.505 55.379 54.000 -0.209 0.000 0.852 76 D CB -0.001 40.573 40.800 -0.377 0.000 0.947 76 D HN 0.468 nan 8.370 nan 0.000 0.494 77 T N -2.274 112.094 114.554 -0.310 0.000 2.124 77 T HA 0.006 4.359 4.350 0.005 0.000 0.184 77 T C 1.806 176.245 174.700 -0.436 0.000 0.688 77 T CA -0.202 61.521 62.100 -0.628 0.000 1.680 77 T CB -0.816 67.953 68.868 -0.165 0.000 3.188 77 T HN 0.252 nan 8.240 nan 0.000 0.398 78 W N 1.435 122.537 121.300 -0.330 0.000 2.392 78 W HA 0.021 4.684 4.660 0.006 0.000 0.279 78 W C 1.410 177.782 176.519 -0.245 0.000 1.225 78 W CA 0.681 57.838 57.345 -0.314 0.000 1.233 78 W CB -1.378 27.554 29.460 -0.880 0.000 1.122 78 W HN 0.210 nan 8.180 nan 0.000 0.561 79 V N 2.740 122.130 119.914 -0.874 0.000 2.515 79 V HA -0.310 3.813 4.120 0.005 0.000 0.250 79 V C 3.013 178.873 176.094 -0.390 0.000 1.058 79 V CA 2.497 64.306 62.300 -0.817 0.000 1.064 79 V CB -1.119 30.096 31.823 -1.014 0.000 0.675 79 V HN 0.387 nan 8.190 nan 0.000 0.461 80 S N 0.882 116.401 115.700 -0.302 0.000 2.440 80 S HA -0.203 4.270 4.470 0.005 0.000 0.238 80 S C 1.846 176.359 174.600 -0.145 0.000 1.010 80 S CA 0.977 59.065 58.200 -0.186 0.000 0.972 80 S CB -0.319 62.818 63.200 -0.105 0.000 0.774 80 S HN 0.544 nan 8.310 nan 0.000 0.501 81 R N -0.017 120.408 120.500 -0.125 0.000 2.300 81 R HA 0.420 4.763 4.340 0.005 0.000 0.199 81 R C 0.381 176.644 176.300 -0.062 0.000 0.920 81 R CA 0.172 56.191 56.100 -0.135 0.000 1.046 81 R CB -0.555 29.619 30.300 -0.210 0.000 0.984 81 R HN 0.535 nan 8.270 nan 0.000 0.493 82 I N 0.150 120.685 120.570 -0.059 0.000 3.064 82 I HA 0.155 4.328 4.170 0.005 0.000 0.323 82 I C 1.414 177.454 176.117 -0.129 0.000 1.501 82 I CA -0.318 60.965 61.300 -0.028 0.000 0.890 82 I CB 0.063 38.114 38.000 0.085 0.000 1.602 82 I HN -0.160 nan 8.210 nan 0.000 0.586 83 R N 0.255 120.618 120.500 -0.228 0.000 2.105 83 R HA -0.164 4.179 4.340 0.005 0.000 0.239 83 R C 1.316 177.277 176.300 -0.564 0.000 1.135 83 R CA 1.590 57.440 56.100 -0.416 0.000 0.967 83 R CB 0.212 30.271 30.300 -0.401 0.000 0.861 83 R HN 0.367 nan 8.270 nan 0.000 0.442 84 Q N -0.029 119.589 119.800 -0.302 0.000 2.291 84 Q HA -0.111 4.232 4.340 0.005 0.000 0.205 84 Q C 1.416 177.423 176.000 0.011 0.000 0.970 84 Q CA 1.143 56.851 55.803 -0.157 0.000 0.876 84 Q CB 0.162 28.901 28.738 0.003 0.000 0.935 84 Q HN 0.405 nan 8.270 nan 0.000 0.455 85 Q N -0.735 119.052 119.800 -0.022 0.000 2.282 85 Q HA 0.152 4.495 4.340 0.005 0.000 0.206 85 Q C -0.060 175.970 176.000 0.049 0.000 0.878 85 Q CA 0.250 56.127 55.803 0.124 0.000 0.944 85 Q CB 0.882 29.702 28.738 0.137 0.000 1.100 85 Q HN 0.118 nan 8.270 nan 0.000 0.509 86 T N 1.099 115.524 114.554 -0.215 0.000 2.794 86 T HA 0.581 4.934 4.350 0.005 0.000 0.280 86 T C -0.664 173.748 174.700 -0.480 0.000 0.987 86 T CA -0.255 61.720 62.100 -0.207 0.000 0.993 86 T CB 0.484 69.221 68.868 -0.219 0.000 0.939 86 T HN -0.115 nan 8.240 nan 0.000 0.449 87 F N 3.048 122.930 119.950 -0.112 0.000 2.518 87 F HA 0.514 5.044 4.527 0.005 0.000 0.323 87 F C -0.217 175.535 175.800 -0.079 0.000 1.129 87 F CA -1.260 56.666 58.000 -0.123 0.000 0.920 87 F CB 1.329 40.222 39.000 -0.179 0.000 1.160 87 F HN 0.252 nan 8.300 nan 0.000 0.440 88 I N 4.229 124.738 120.570 -0.101 0.000 2.321 88 I HA 0.265 4.438 4.170 0.005 0.000 0.291 88 I C -0.691 175.318 176.117 -0.179 0.000 0.998 88 I CA -0.997 60.283 61.300 -0.034 0.000 1.227 88 I CB 0.470 38.422 38.000 -0.080 0.000 1.368 88 I HN 0.380 nan 8.210 nan 0.000 0.466 89 F N 4.371 124.441 119.950 0.201 0.000 2.388 89 F HA 0.505 5.035 4.527 0.005 0.000 0.358 89 F C 0.804 176.734 175.800 0.217 0.000 1.122 89 F CA -0.246 57.885 58.000 0.218 0.000 1.056 89 F CB 1.807 40.953 39.000 0.244 0.000 1.155 89 F HN 0.422 nan 8.300 nan 0.000 0.461 90 T N 0.362 115.103 114.554 0.310 0.000 2.716 90 T HA 0.351 4.704 4.350 0.005 0.000 0.286 90 T C -0.364 174.496 174.700 0.268 0.000 1.052 90 T CA -0.555 61.741 62.100 0.326 0.000 1.024 90 T CB 1.331 70.467 68.868 0.446 0.000 1.349 90 T HN 0.589 nan 8.240 nan 0.000 0.525 91 D N -0.352 120.195 120.400 0.246 0.000 2.500 91 D HA 0.420 5.063 4.640 0.005 0.000 0.217 91 D C -0.012 176.348 176.300 0.100 0.000 1.159 91 D CA -0.230 53.865 54.000 0.158 0.000 0.828 91 D CB 0.493 41.368 40.800 0.124 0.000 1.039 91 D HN 0.236 nan 8.370 nan 0.000 0.512 92 S N 0.380 116.177 115.700 0.161 0.000 2.537 92 S HA 0.530 5.003 4.470 0.005 0.000 0.270 92 S C -2.775 171.934 174.600 0.182 0.000 1.142 92 S CA -1.198 57.028 58.200 0.044 0.000 0.870 92 S CB 1.801 64.884 63.200 -0.195 0.000 1.112 92 S HN -0.089 nan 8.310 nan 0.000 0.466 93 P HA 0.371 nan 4.420 nan 0.000 0.272 93 P C -1.237 176.184 177.300 0.201 0.000 1.240 93 P CA -0.012 63.144 63.100 0.094 0.000 0.791 93 P CB 0.414 32.125 31.700 0.018 0.000 0.978 94 D N -1.519 118.973 120.400 0.153 0.000 2.861 94 D HA 0.046 4.689 4.640 0.005 0.000 0.216 94 D C 0.706 177.049 176.300 0.072 0.000 1.323 94 D CA -0.412 53.705 54.000 0.193 0.000 0.917 94 D CB 1.208 42.097 40.800 0.149 0.000 1.582 94 D HN 0.348 nan 8.370 nan 0.000 0.576 95 E N 2.737 122.985 120.200 0.080 0.000 2.023 95 E HA -0.243 4.110 4.350 0.005 0.000 0.196 95 E C 1.385 177.989 176.600 0.005 0.000 1.003 95 E CA 1.243 57.664 56.400 0.036 0.000 0.809 95 E CB 0.281 30.007 29.700 0.043 0.000 0.755 95 E HN 0.459 nan 8.360 nan 0.000 0.449 96 R N 0.166 120.668 120.500 0.003 0.000 2.094 96 R HA -0.168 4.175 4.340 0.005 0.000 0.239 96 R C 2.680 178.944 176.300 -0.061 0.000 1.137 96 R CA 1.846 57.928 56.100 -0.031 0.000 0.943 96 R CB -0.547 29.732 30.300 -0.036 0.000 0.850 96 R HN 0.277 nan 8.270 nan 0.000 0.433 97 L N 0.235 121.407 121.223 -0.084 0.000 2.017 97 L HA -0.196 4.147 4.340 0.005 0.000 0.208 97 L C 2.680 179.493 176.870 -0.095 0.000 1.073 97 L CA 1.193 55.957 54.840 -0.126 0.000 0.745 97 L CB -0.437 41.495 42.059 -0.210 0.000 0.894 97 L HN 0.172 nan 8.230 nan 0.000 0.432 98 Q N 0.356 120.119 119.800 -0.061 0.000 2.226 98 Q HA -0.227 4.116 4.340 0.005 0.000 0.204 98 Q C 1.937 177.914 176.000 -0.039 0.000 0.975 98 Q CA 1.539 57.317 55.803 -0.041 0.000 0.866 98 Q CB 0.044 28.772 28.738 -0.018 0.000 0.915 98 Q HN 0.406 nan 8.270 nan 0.000 0.440 99 E N -0.595 119.581 120.200 -0.041 0.000 2.015 99 E HA -0.098 4.255 4.350 0.005 0.000 0.191 99 E C 1.807 178.375 176.600 -0.053 0.000 0.991 99 E CA 1.003 57.380 56.400 -0.038 0.000 0.802 99 E CB 0.025 29.704 29.700 -0.035 0.000 0.759 99 E HN 0.226 nan 8.360 nan 0.000 0.447 100 R N -0.289 120.166 120.500 -0.074 0.000 2.285 100 R HA -0.049 4.294 4.340 0.005 0.000 0.213 100 R C 1.528 177.759 176.300 -0.115 0.000 1.068 100 R CA 0.711 56.752 56.100 -0.099 0.000 1.004 100 R CB 0.128 30.354 30.300 -0.124 0.000 0.873 100 R HN 0.259 nan 8.270 nan 0.000 0.467 101 L N -2.420 118.749 121.223 -0.090 0.000 2.953 101 L HA 0.230 4.573 4.340 0.005 0.000 0.258 101 L C 1.286 178.158 176.870 0.002 0.000 1.100 101 L CA 0.224 55.015 54.840 -0.082 0.000 0.971 101 L CB 0.303 42.295 42.059 -0.111 0.000 1.474 101 L HN 0.257 nan 8.230 nan 0.000 0.540 102 G N 2.213 111.006 108.800 -0.012 0.000 2.634 102 G HA2 -0.325 3.638 3.960 0.005 0.000 0.309 102 G HA3 -0.325 3.638 3.960 0.005 0.000 0.309 102 G C -1.504 173.388 174.900 -0.013 0.000 1.265 102 G CA 0.438 45.538 45.100 -0.000 0.000 0.998 102 G HN 0.212 nan 8.290 nan 0.000 0.551 103 P HA -0.055 nan 4.420 nan 0.000 0.231 103 P C 1.026 178.253 177.300 -0.122 0.000 1.158 103 P CA 1.662 64.728 63.100 -0.055 0.000 0.763 103 P CB -0.287 31.378 31.700 -0.058 0.000 0.805 104 H N -0.899 118.085 119.070 -0.143 0.000 2.546 104 H HA 0.065 4.624 4.556 0.005 0.000 0.277 104 H C 0.809 175.991 175.328 -0.245 0.000 1.004 104 H CA 0.158 55.988 56.048 -0.364 0.000 1.231 104 H CB 0.053 29.469 29.762 -0.578 0.000 1.382 104 H HN 0.159 nan 8.280 nan 0.000 0.580 105 L N 1.785 122.962 121.223 -0.078 0.000 2.260 105 L HA 0.217 4.560 4.340 0.005 0.000 0.289 105 L C -0.603 176.210 176.870 -0.095 0.000 1.057 105 L CA -0.346 54.432 54.840 -0.104 0.000 0.811 105 L CB 1.072 43.081 42.059 -0.084 0.000 1.184 105 L HN -0.255 nan 8.230 nan 0.000 0.429 106 V N 6.362 126.166 119.914 -0.184 0.000 2.334 106 V HA 0.307 4.430 4.120 0.005 0.000 0.281 106 V C -0.217 175.877 176.094 -0.001 0.000 1.016 106 V CA -0.702 61.520 62.300 -0.131 0.000 0.832 106 V CB 1.505 33.120 31.823 -0.347 0.000 0.999 106 V HN 0.578 nan 8.190 nan 0.000 0.439 107 V N 5.444 125.391 119.914 0.055 0.000 2.385 107 V HA 0.617 4.740 4.120 0.005 0.000 0.269 107 V C 0.535 176.702 176.094 0.123 0.000 1.043 107 V CA 0.126 62.488 62.300 0.103 0.000 0.906 107 V CB 1.410 33.287 31.823 0.090 0.000 0.995 107 V HN 0.988 nan 8.190 nan 0.000 0.467 108 T N 4.242 118.895 114.554 0.166 0.000 2.909 108 T HA 0.530 4.883 4.350 0.005 0.000 0.286 108 T C -0.318 174.445 174.700 0.106 0.000 1.002 108 T CA -0.631 61.564 62.100 0.157 0.000 1.074 108 T CB 1.587 70.579 68.868 0.207 0.000 0.984 108 T HN 0.749 nan 8.240 nan 0.000 0.495 109 Q N 2.001 121.849 119.800 0.081 0.000 2.558 109 Q HA 0.364 4.707 4.340 0.005 0.000 0.252 109 Q C -0.750 175.278 176.000 0.047 0.000 1.015 109 Q CA -0.383 55.450 55.803 0.051 0.000 0.720 109 Q CB 1.092 29.849 28.738 0.033 0.000 1.215 109 Q HN 0.801 nan 8.270 nan 0.000 0.500 119 L N 1.539 122.777 121.223 0.024 0.000 2.333 119 L HA 0.649 4.992 4.340 0.005 0.000 0.269 119 L C 1.119 178.022 176.870 0.056 0.000 1.010 119 L CA 0.033 54.905 54.840 0.052 0.000 0.818 119 L CB 1.497 43.608 42.059 0.087 0.000 1.306 119 L HN 0.670 nan 8.230 nan 0.000 0.430 120 S N 0.335 116.076 115.700 0.069 0.000 2.580 120 S HA -0.065 4.408 4.470 0.005 0.000 0.261 120 S C 1.310 175.959 174.600 0.081 0.000 1.366 120 S CA 0.306 58.550 58.200 0.072 0.000 0.996 120 S CB 0.256 63.507 63.200 0.086 0.000 0.902 120 S HN 0.833 nan 8.310 nan 0.000 0.566 121 c N 1.505 120.152 118.600 0.079 0.000 2.485 121 c HA 0.221 4.794 4.570 0.005 0.000 0.277 121 c C 2.447 176.600 174.090 0.105 0.000 1.376 121 c CA 0.396 56.773 56.329 0.081 0.000 1.759 121 c CB -1.582 40.969 42.510 0.068 0.000 1.970 121 c HN 1.024 nan 8.230 nan 0.000 0.509 122 K N -0.005 120.470 120.400 0.125 0.000 2.097 122 K HA -0.132 4.191 4.320 0.005 0.000 0.205 122 K C 1.965 178.619 176.600 0.090 0.000 1.050 122 K CA 1.605 57.983 56.287 0.152 0.000 0.938 122 K CB -0.287 32.333 32.500 0.199 0.000 0.718 122 K HN 0.427 nan 8.250 nan 0.000 0.442 123 M N 0.794 120.457 119.600 0.105 0.000 2.132 123 M HA -0.055 4.428 4.480 0.005 0.000 0.263 123 M C 1.937 178.314 176.300 0.129 0.000 1.065 123 M CA 1.466 56.828 55.300 0.102 0.000 1.122 123 M CB -0.282 32.410 32.600 0.153 0.000 1.365 123 M HN 0.108 nan 8.290 nan 0.000 0.411 124 A N -0.139 122.763 122.820 0.137 0.000 1.908 124 A HA -0.054 4.269 4.320 0.005 0.000 0.218 124 A C 2.371 180.002 177.584 0.078 0.000 1.181 124 A CA 2.221 54.335 52.037 0.128 0.000 0.627 124 A CB -1.477 17.569 19.000 0.077 0.000 0.818 124 A HN 0.638 nan 8.150 nan 0.000 0.445 125 A N -0.314 122.533 122.820 0.045 0.000 1.933 125 A HA -0.170 4.153 4.320 0.005 0.000 0.218 125 A C 1.911 179.413 177.584 -0.136 0.000 1.175 125 A CA 1.655 53.720 52.037 0.047 0.000 0.628 125 A CB -0.511 18.589 19.000 0.167 0.000 0.814 125 A HN 0.662 nan 8.150 nan 0.000 0.444 126 E N -1.143 118.787 120.200 -0.449 0.000 2.051 126 E HA -0.161 4.192 4.350 0.005 0.000 0.192 126 E C 1.723 178.103 176.600 -0.368 0.000 0.991 126 E CA 1.296 57.281 56.400 -0.691 0.000 0.799 126 E CB -0.300 29.123 29.700 -0.461 0.000 0.748 126 E HN 0.729 nan 8.360 nan 0.000 0.449 127 F N 1.091 120.850 119.950 -0.318 0.000 2.146 127 F HA -0.182 4.348 4.527 0.005 0.000 0.298 127 F C 2.220 177.883 175.800 -0.228 0.000 1.096 127 F CA 1.313 59.073 58.000 -0.401 0.000 1.275 127 F CB -0.003 38.816 39.000 -0.301 0.000 1.008 127 F HN 0.015 nan 8.300 nan 0.000 0.480 128 D N -0.041 120.383 120.400 0.041 0.000 2.084 128 D HA -0.202 4.441 4.640 0.005 0.000 0.194 128 D C 2.238 178.499 176.300 -0.065 0.000 0.990 128 D CA 1.431 55.425 54.000 -0.009 0.000 0.826 128 D CB -0.178 40.635 40.800 0.021 0.000 0.971 128 D HN 0.158 nan 8.370 nan 0.000 0.453 129 A N -0.147 122.659 122.820 -0.022 0.000 1.883 129 A HA -0.175 4.148 4.320 0.005 0.000 0.217 129 A C 2.171 179.502 177.584 -0.423 0.000 1.186 129 A CA 1.614 53.629 52.037 -0.036 0.000 0.624 129 A CB -1.318 17.894 19.000 0.353 0.000 0.822 129 A HN 0.486 nan 8.150 nan 0.000 0.444 130 F N 0.669 120.103 119.950 -0.861 0.000 2.091 130 F HA -0.191 4.339 4.527 0.004 0.000 0.299 130 F C 1.873 177.358 175.800 -0.524 0.000 1.103 130 F CA 1.900 59.195 58.000 -1.175 0.000 1.228 130 F CB -0.538 37.974 39.000 -0.813 0.000 0.984 130 F HN 0.151 nan 8.300 nan 0.000 0.477 131 L N -0.664 120.190 121.223 -0.615 0.000 2.093 131 L HA -0.184 4.159 4.340 0.005 0.000 0.208 131 L C 2.406 179.031 176.870 -0.407 0.000 1.085 131 L CA 0.906 55.398 54.840 -0.581 0.000 0.755 131 L CB -0.769 41.124 42.059 -0.277 0.000 0.904 131 L HN 0.019 nan 8.230 nan 0.000 0.435 132 V N -0.103 119.642 119.914 -0.282 0.000 2.407 132 V HA -0.284 3.839 4.120 0.005 0.000 0.248 132 V C 2.718 178.704 176.094 -0.181 0.000 1.055 132 V CA 1.950 64.140 62.300 -0.183 0.000 1.049 132 V CB -0.617 31.143 31.823 -0.106 0.000 0.662 132 V HN 0.659 nan 8.190 nan 0.000 0.455 133 S N 0.519 116.072 115.700 -0.246 0.000 2.419 133 S HA -0.050 4.423 4.470 0.005 0.000 0.233 133 S C 1.889 176.430 174.600 -0.099 0.000 1.016 133 S CA 1.390 59.524 58.200 -0.111 0.000 0.974 133 S CB -0.453 62.741 63.200 -0.010 0.000 0.786 133 S HN 1.315 nan 8.310 nan 0.000 0.492 134 G N 0.774 109.432 108.800 -0.237 0.000 2.168 134 G HA2 -0.244 3.719 3.960 0.005 0.000 0.263 134 G HA3 -0.244 3.719 3.960 0.005 0.000 0.263 134 G C 0.057 174.886 174.900 -0.117 0.000 0.977 134 G CA 0.539 45.527 45.100 -0.186 0.000 0.659 134 G HN 0.583 nan 8.290 nan 0.000 0.533 135 L N -0.736 120.448 121.223 -0.065 0.000 2.453 135 L HA 0.355 4.698 4.340 0.005 0.000 0.261 135 L C 2.002 179.000 176.870 0.214 0.000 1.179 135 L CA -0.209 54.739 54.840 0.181 0.000 0.813 135 L CB 0.521 42.835 42.059 0.424 0.000 1.110 135 L HN 0.204 nan 8.230 nan 0.000 0.466 136 R N 0.767 121.435 120.500 0.281 0.000 2.119 136 R HA -0.017 4.326 4.340 0.005 0.000 0.222 136 R C -0.545 175.819 176.300 0.106 0.000 1.088 136 R CA 0.841 57.018 56.100 0.128 0.000 0.984 136 R CB 0.298 30.648 30.300 0.084 0.000 0.884 136 R HN 0.534 nan 8.270 nan 0.000 0.447 137 W N -0.487 121.093 121.300 0.467 0.000 2.739 137 W HA 0.315 4.977 4.660 0.003 0.000 0.331 137 W C -1.208 175.417 176.519 0.177 0.000 1.049 137 W CA -1.004 56.522 57.345 0.302 0.000 1.234 137 W CB 1.261 30.841 29.460 0.201 0.000 1.404 137 W HN -0.155 nan 8.180 nan 0.000 0.477 138 F N 3.947 123.755 119.950 -0.237 0.000 2.444 138 F HA 0.693 5.223 4.527 0.004 0.000 0.342 138 F C -0.752 174.989 175.800 -0.099 0.000 1.121 138 F CA -1.295 56.344 58.000 -0.603 0.000 0.997 138 F CB 0.620 38.734 39.000 -1.477 0.000 1.130 138 F HN 0.215 nan 8.300 nan 0.000 0.454 139 c N 5.715 123.908 118.600 -0.678 0.000 2.364 139 c HA 0.390 4.963 4.570 0.005 0.000 0.324 139 c C -0.745 172.753 174.090 -0.986 0.000 1.234 139 c CA -0.690 55.249 56.329 -0.649 0.000 1.417 139 c CB 0.308 42.679 42.510 -0.232 0.000 2.101 139 c HN 0.919 nan 8.230 nan 0.000 0.466 140 H N 2.155 120.479 119.070 -1.244 0.000 2.467 140 H HA 0.766 5.324 4.556 0.005 0.000 0.326 140 H C -0.399 174.611 175.328 -0.529 0.000 1.094 140 H CA -0.310 55.169 56.048 -0.949 0.000 1.253 140 H CB 1.133 30.245 29.762 -1.083 0.000 1.439 140 H HN 0.617 nan 8.280 nan 0.000 0.479 141 V N 1.600 120.947 119.914 -0.946 0.000 3.078 141 V HA 0.483 4.606 4.120 0.005 0.000 0.311 141 V C -0.600 175.174 176.094 -0.532 0.000 1.138 141 V CA -1.097 60.864 62.300 -0.566 0.000 1.007 141 V CB 2.108 33.792 31.823 -0.233 0.000 1.045 141 V HN 0.759 nan 8.190 nan 0.000 0.432 142 D N 1.547 121.855 120.400 -0.154 0.000 2.423 142 D HA 0.305 4.948 4.640 0.005 0.000 0.255 142 D C 0.437 176.803 176.300 0.111 0.000 1.174 142 D CA 0.219 54.241 54.000 0.037 0.000 1.008 142 D CB 1.160 42.028 40.800 0.113 0.000 1.101 142 D HN 0.919 nan 8.370 nan 0.000 0.516 143 D N -1.153 119.336 120.400 0.148 0.000 2.349 143 D HA -0.102 4.541 4.640 0.005 0.000 0.224 143 D C 0.161 176.557 176.300 0.160 0.000 1.029 143 D CA 0.137 54.245 54.000 0.179 0.000 0.879 143 D CB -0.267 40.653 40.800 0.200 0.000 0.906 143 D HN 0.269 nan 8.370 nan 0.000 0.528 144 D N -0.963 119.466 120.400 0.049 0.000 2.463 144 D HA 0.090 4.733 4.640 0.005 0.000 0.224 144 D C -0.574 175.837 176.300 0.185 0.000 1.174 144 D CA -0.662 53.237 54.000 -0.168 0.000 0.829 144 D CB -0.999 39.362 40.800 -0.731 0.000 0.993 144 D HN 0.030 nan 8.370 nan 0.000 0.497 145 N N -0.151 118.758 118.700 0.350 0.000 2.456 145 N HA 0.347 5.090 4.740 0.005 0.000 0.296 145 N C -1.563 174.138 175.510 0.317 0.000 1.102 145 N CA -0.795 52.453 53.050 0.331 0.000 0.924 145 N CB 1.493 40.034 38.487 0.089 0.000 1.186 145 N HN 0.083 nan 8.380 nan 0.000 0.492 146 Y N 1.528 121.666 120.300 -0.271 0.000 2.360 146 Y HA 0.558 5.111 4.550 0.005 0.000 0.337 146 Y C -1.029 174.323 175.900 -0.914 0.000 1.039 146 Y CA -0.697 56.941 58.100 -0.770 0.000 1.109 146 Y CB 0.910 38.611 38.460 -1.264 0.000 1.201 146 Y HN 0.168 nan 8.280 nan 0.000 0.458 147 V N 6.147 124.895 119.914 -1.943 0.000 2.448 147 V HA 0.227 4.350 4.120 0.005 0.000 0.295 147 V C -0.636 175.034 176.094 -0.707 0.000 1.025 147 V CA -1.079 60.463 62.300 -1.263 0.000 0.859 147 V CB 1.521 32.334 31.823 -1.683 0.000 0.988 147 V HN 0.756 nan 8.190 nan 0.000 0.431 148 N N 7.489 126.037 118.700 -0.254 0.000 2.469 148 N HA 0.297 5.040 4.740 0.005 0.000 0.239 148 N C -1.515 173.927 175.510 -0.114 0.000 1.053 148 N CA -2.067 50.954 53.050 -0.049 0.000 0.937 148 N CB 1.905 40.384 38.487 -0.014 0.000 1.163 148 N HN 0.292 nan 8.380 nan 0.000 0.509 149 P HA -0.103 nan 4.420 nan 0.000 0.222 149 P C 1.082 178.363 177.300 -0.033 0.000 1.153 149 P CA 0.910 63.980 63.100 -0.049 0.000 0.798 149 P CB 0.593 32.310 31.700 0.027 0.000 0.796 150 K N 0.415 120.814 120.400 -0.001 0.000 2.057 150 K HA -0.056 4.267 4.320 0.005 0.000 0.206 150 K C 2.096 178.661 176.600 -0.060 0.000 1.050 150 K CA 1.286 57.564 56.287 -0.015 0.000 0.935 150 K CB -0.486 32.017 32.500 0.004 0.000 0.715 150 K HN -0.065 nan 8.250 nan 0.000 0.439 151 A N 1.443 124.211 122.820 -0.087 0.000 1.898 151 A HA -0.138 4.185 4.320 0.005 0.000 0.216 151 A C 2.026 179.515 177.584 -0.159 0.000 1.181 151 A CA 1.175 53.138 52.037 -0.124 0.000 0.620 151 A CB -0.587 18.326 19.000 -0.145 0.000 0.819 151 A HN 0.380 nan 8.150 nan 0.000 0.442 152 L N -0.546 120.569 121.223 -0.180 0.000 1.989 152 L HA -0.149 4.194 4.340 0.005 0.000 0.211 152 L C 2.262 179.035 176.870 -0.161 0.000 1.071 152 L CA 2.252 56.971 54.840 -0.201 0.000 0.749 152 L CB -0.748 41.192 42.059 -0.198 0.000 0.890 152 L HN 0.363 nan 8.230 nan 0.000 0.431 153 L N -0.627 120.528 121.223 -0.114 0.000 2.042 153 L HA -0.207 4.136 4.340 0.005 0.000 0.210 153 L C 2.404 179.220 176.870 -0.089 0.000 1.076 153 L CA 1.733 56.519 54.840 -0.091 0.000 0.749 153 L CB -0.872 41.166 42.059 -0.035 0.000 0.893 153 L HN 0.387 nan 8.230 nan 0.000 0.432 154 Q N -0.749 119.001 119.800 -0.084 0.000 2.167 154 Q HA -0.127 4.216 4.340 0.005 0.000 0.202 154 Q C 2.232 178.176 176.000 -0.093 0.000 0.970 154 Q CA 1.572 57.330 55.803 -0.076 0.000 0.855 154 Q CB -0.599 28.096 28.738 -0.073 0.000 0.911 154 Q HN 0.537 nan 8.270 nan 0.000 0.438 155 L N 0.169 121.326 121.223 -0.109 0.000 2.027 155 L HA -0.095 4.248 4.340 0.005 0.000 0.206 155 L C 2.033 178.870 176.870 -0.056 0.000 1.074 155 L CA 1.453 56.240 54.840 -0.089 0.000 0.745 155 L CB -0.581 41.438 42.059 -0.066 0.000 0.898 155 L HN 0.120 nan 8.230 nan 0.000 0.433 156 L N -0.520 120.624 121.223 -0.133 0.000 2.131 156 L HA -0.211 4.132 4.340 0.005 0.000 0.210 156 L C 2.452 179.307 176.870 -0.025 0.000 1.092 156 L CA 1.263 55.947 54.840 -0.260 0.000 0.759 156 L CB -0.661 40.929 42.059 -0.782 0.000 0.903 156 L HN 0.288 nan 8.230 nan 0.000 0.435 157 K N -0.821 119.565 120.400 -0.025 0.000 2.442 157 K HA -0.130 4.193 4.320 0.005 0.000 0.198 157 K C 1.874 178.486 176.600 0.021 0.000 1.044 157 K CA 1.097 57.407 56.287 0.038 0.000 0.948 157 K CB -0.129 32.374 32.500 0.006 0.000 0.762 157 K HN 0.175 nan 8.250 nan 0.000 0.472 158 T N 0.104 114.613 114.554 -0.075 0.000 3.067 158 T HA 0.066 4.419 4.350 0.005 0.000 0.257 158 T C -0.105 174.417 174.700 -0.297 0.000 1.105 158 T CA 0.258 62.220 62.100 -0.230 0.000 1.104 158 T CB 0.060 68.710 68.868 -0.364 0.000 0.925 158 T HN -0.075 nan 8.240 nan 0.000 0.498 159 F N 1.993 122.006 119.950 0.105 0.000 2.394 159 F HA 0.406 4.935 4.527 0.004 0.000 0.340 159 F C -2.021 173.889 175.800 0.183 0.000 1.105 159 F CA -2.929 55.177 58.000 0.177 0.000 1.124 159 F CB 0.245 39.436 39.000 0.319 0.000 1.145 159 F HN -0.149 nan 8.300 nan 0.000 0.505 160 P HA -0.018 nan 4.420 nan 0.000 0.261 160 P C -0.057 177.394 177.300 0.251 0.000 1.173 160 P CA 0.410 63.643 63.100 0.222 0.000 0.760 160 P CB 0.471 32.273 31.700 0.170 0.000 0.783 161 Q N 1.479 121.397 119.800 0.197 0.000 2.378 161 Q HA -0.102 4.241 4.340 0.005 0.000 0.205 161 Q C 0.590 176.651 176.000 0.102 0.000 0.954 161 Q CA 1.061 56.973 55.803 0.182 0.000 0.901 161 Q CB 0.002 28.834 28.738 0.156 0.000 0.981 161 Q HN 0.570 nan 8.270 nan 0.000 0.483 162 D N -0.498 119.955 120.400 0.088 0.000 2.363 162 D HA 0.047 4.690 4.640 0.005 0.000 0.214 162 D C 0.045 176.372 176.300 0.045 0.000 1.093 162 D CA -0.014 54.017 54.000 0.051 0.000 0.837 162 D CB 0.202 41.029 40.800 0.046 0.000 0.948 162 D HN -0.005 nan 8.370 nan 0.000 0.507 163 R N 0.583 121.123 120.500 0.068 0.000 2.668 163 R HA 0.327 4.670 4.340 0.005 0.000 0.279 163 R C -0.797 175.518 176.300 0.026 0.000 0.976 163 R CA -0.889 55.248 56.100 0.061 0.000 0.978 163 R CB 1.022 31.387 30.300 0.108 0.000 1.133 163 R HN -0.098 nan 8.270 nan 0.000 0.484 164 D N 1.765 122.171 120.400 0.010 0.000 2.401 164 D HA 0.099 4.742 4.640 0.005 0.000 0.254 164 D C -0.517 175.786 176.300 0.004 0.000 1.192 164 D CA 0.317 54.308 54.000 -0.015 0.000 0.885 164 D CB 1.205 42.001 40.800 -0.006 0.000 1.147 164 D HN 0.141 nan 8.370 nan 0.000 0.478 165 V N 3.737 123.631 119.914 -0.035 0.000 2.656 165 V HA 0.539 4.662 4.120 0.005 0.000 0.307 165 V C -1.831 174.339 176.094 0.127 0.000 1.051 165 V CA -0.863 61.431 62.300 -0.011 0.000 0.893 165 V CB 1.845 33.534 31.823 -0.224 0.000 0.999 165 V HN 0.552 nan 8.190 nan 0.000 0.426 166 Y N 5.644 125.928 120.300 -0.026 0.000 2.332 166 Y HA 0.766 5.318 4.550 0.004 0.000 0.326 166 Y C -1.193 174.694 175.900 -0.021 0.000 0.978 166 Y CA -0.858 57.259 58.100 0.028 0.000 1.205 166 Y CB 1.928 40.395 38.460 0.013 0.000 1.131 166 Y HN 0.777 nan 8.280 nan 0.000 0.462 167 V N 6.417 126.276 119.914 -0.091 0.000 2.789 167 V HA 1.010 5.133 4.120 0.005 0.000 0.311 167 V C -0.584 175.216 176.094 -0.491 0.000 1.073 167 V CA 0.381 62.541 62.300 -0.234 0.000 0.921 167 V CB 1.532 33.331 31.823 -0.041 0.000 1.009 167 V HN 1.040 nan 8.190 nan 0.000 0.426 168 G N 4.540 112.959 108.800 -0.634 0.000 2.325 168 G HA2 0.371 4.334 3.960 0.005 0.000 0.295 168 G HA3 0.371 4.334 3.960 0.005 0.000 0.295 168 G C -1.902 172.694 174.900 -0.505 0.000 1.274 168 G CA -0.707 43.836 45.100 -0.928 0.000 0.857 168 G HN 0.872 nan 8.290 nan 0.000 0.499 169 K N 1.627 121.809 120.400 -0.363 0.000 2.253 169 K HA 0.652 4.975 4.320 0.005 0.000 0.277 169 K C -2.294 174.173 176.600 -0.222 0.000 1.053 169 K CA -2.102 54.060 56.287 -0.208 0.000 0.892 169 K CB 1.208 33.635 32.500 -0.121 0.000 1.102 169 K HN 0.222 nan 8.250 nan 0.000 0.469 170 P HA 0.134 nan 4.420 nan 0.000 0.272 170 P C -0.995 176.231 177.300 -0.124 0.000 1.223 170 P CA -0.444 62.556 63.100 -0.166 0.000 0.784 170 P CB 1.304 32.850 31.700 -0.256 0.000 0.923 171 S N 0.863 116.413 115.700 -0.249 0.000 2.570 171 S HA 0.672 5.145 4.470 0.005 0.000 0.270 171 S C -1.255 172.993 174.600 -0.586 0.000 1.149 171 S CA -0.701 57.236 58.200 -0.438 0.000 0.837 171 S CB 0.469 63.233 63.200 -0.726 0.000 1.124 171 S HN 0.252 nan 8.310 nan 0.000 0.465 193 W N 3.363 124.801 121.300 0.229 0.000 2.181 193 W HA 0.482 5.145 4.660 0.006 0.000 0.335 193 W C -0.347 176.385 176.519 0.355 0.000 1.310 193 W CA 0.205 57.628 57.345 0.130 0.000 1.226 193 W CB 0.819 30.321 29.460 0.070 0.000 1.155 193 W HN 0.602 nan 8.180 nan 0.000 0.565 194 F N 0.611 120.761 119.950 0.333 0.000 2.686 194 F HA 0.783 5.313 4.527 0.005 0.000 0.311 194 F C -0.971 174.881 175.800 0.087 0.000 1.128 194 F CA -2.314 55.850 58.000 0.273 0.000 0.946 194 F CB 0.520 39.690 39.000 0.283 0.000 1.336 194 F HN 0.341 nan 8.300 nan 0.000 0.457 195 A N 1.731 124.595 122.820 0.073 0.000 2.309 195 A HA 0.551 4.874 4.320 0.005 0.000 0.290 195 A C -0.061 177.560 177.584 0.062 0.000 1.206 195 A CA -0.469 51.476 52.037 -0.154 0.000 0.850 195 A CB -0.419 18.370 19.000 -0.351 0.000 1.118 195 A HN 0.796 nan 8.150 nan 0.000 0.523 196 T N 2.875 117.391 114.554 -0.062 0.000 2.866 196 T HA 0.170 4.523 4.350 0.005 0.000 0.293 196 T C 1.718 176.573 174.700 0.259 0.000 1.005 196 T CA 0.783 62.942 62.100 0.097 0.000 1.162 196 T CB 0.912 69.763 68.868 -0.028 0.000 0.968 196 T HN 0.845 nan 8.240 nan 0.000 0.530 197 G N 2.647 111.659 108.800 0.353 0.000 2.408 197 G HA2 -0.060 3.903 3.960 0.005 0.000 0.217 197 G HA3 -0.060 3.903 3.960 0.005 0.000 0.217 197 G C 1.660 176.773 174.900 0.354 0.000 1.150 197 G CA 0.412 45.795 45.100 0.473 0.000 0.776 197 G HN 0.839 nan 8.290 nan 0.000 0.542 198 G N 0.408 109.318 108.800 0.183 0.000 2.559 198 G HA2 0.199 4.162 3.960 0.005 0.000 0.216 198 G HA3 0.199 4.162 3.960 0.005 0.000 0.216 198 G C 1.556 176.478 174.900 0.037 0.000 1.126 198 G CA 1.156 46.289 45.100 0.055 0.000 0.778 198 G HN 0.628 nan 8.290 nan 0.000 0.543 199 A N -0.531 122.342 122.820 0.088 0.000 2.267 199 A HA 0.577 4.900 4.320 0.005 0.000 0.213 199 A C 1.340 179.046 177.584 0.202 0.000 1.192 199 A CA 1.041 53.147 52.037 0.115 0.000 0.851 199 A CB -0.227 18.817 19.000 0.074 0.000 0.881 199 A HN 1.676 nan 8.150 nan 0.000 0.494 200 G N -0.828 108.077 108.800 0.174 0.000 2.721 200 G HA2 0.219 4.182 3.960 0.005 0.000 0.686 200 G HA3 0.219 4.182 3.960 0.005 0.000 0.686 200 G C -0.532 174.382 174.900 0.024 0.000 1.236 200 G CA -0.283 44.884 45.100 0.111 0.000 0.786 200 G HN 1.768 nan 8.290 nan 0.000 0.616 201 F N -1.123 118.802 119.950 -0.042 0.000 2.668 201 F HA 0.787 5.317 4.527 0.005 0.000 0.309 201 F C -0.187 175.586 175.800 -0.045 0.000 1.117 201 F CA -1.457 56.397 58.000 -0.243 0.000 0.951 201 F CB 0.764 39.701 39.000 -0.104 0.000 1.323 201 F HN 0.789 nan 8.300 nan 0.000 0.451 202 c N 2.303 121.033 118.600 0.216 0.000 2.707 202 c HA 0.872 5.445 4.570 0.005 0.000 0.313 202 c C -0.460 173.953 174.090 0.539 0.000 1.209 202 c CA -0.889 55.615 56.329 0.292 0.000 1.635 202 c CB 1.429 44.084 42.510 0.241 0.000 2.206 202 c HN 0.804 nan 8.230 nan 0.000 0.485 203 I N 2.834 123.739 120.570 0.559 0.000 2.656 203 I HA 0.337 4.510 4.170 0.005 0.000 0.292 203 I C -0.936 175.318 176.117 0.229 0.000 1.144 203 I CA -0.305 61.264 61.300 0.449 0.000 1.038 203 I CB 2.079 40.386 38.000 0.510 0.000 1.244 203 I HN 0.813 nan 8.210 nan 0.000 0.420 204 N N 5.059 123.669 118.700 -0.149 0.000 2.476 204 N HA 0.281 5.024 4.740 0.005 0.000 0.275 204 N C 0.648 176.136 175.510 -0.037 0.000 1.190 204 N CA -0.716 52.033 53.050 -0.500 0.000 0.977 204 N CB 0.923 38.644 38.487 -1.276 0.000 1.200 204 N HN 0.615 nan 8.380 nan 0.000 0.515 205 R N -0.152 120.391 120.500 0.071 0.000 2.105 205 R HA -0.226 4.117 4.340 0.005 0.000 0.239 205 R C 1.843 178.158 176.300 0.024 0.000 1.135 205 R CA 1.908 58.107 56.100 0.165 0.000 0.967 205 R CB -0.195 30.095 30.300 -0.016 0.000 0.861 205 R HN 0.867 nan 8.270 nan 0.000 0.442 206 Q N 0.041 119.812 119.800 -0.048 0.000 2.124 206 Q HA -0.183 4.160 4.340 0.005 0.000 0.202 206 Q C 2.030 178.013 176.000 -0.029 0.000 0.977 206 Q CA 1.250 57.026 55.803 -0.045 0.000 0.850 206 Q CB -0.362 28.343 28.738 -0.055 0.000 0.901 206 Q HN 0.348 nan 8.270 nan 0.000 0.429 207 L N 1.379 122.584 121.223 -0.030 0.000 2.027 207 L HA 0.024 4.367 4.340 0.005 0.000 0.206 207 L C 2.488 179.347 176.870 -0.017 0.000 1.074 207 L CA 2.109 56.933 54.840 -0.026 0.000 0.745 207 L CB -1.083 40.961 42.059 -0.025 0.000 0.898 207 L HN 0.294 nan 8.230 nan 0.000 0.433 208 A N -0.528 122.320 122.820 0.048 0.000 1.908 208 A HA -0.210 4.113 4.320 0.005 0.000 0.218 208 A C 2.297 179.866 177.584 -0.025 0.000 1.181 208 A CA 2.076 54.140 52.037 0.045 0.000 0.627 208 A CB -0.981 18.213 19.000 0.324 0.000 0.818 208 A HN 0.503 nan 8.150 nan 0.000 0.445 209 L N -1.116 120.102 121.223 -0.009 0.000 2.191 209 L HA -0.168 4.175 4.340 0.005 0.000 0.212 209 L C 2.407 179.266 176.870 -0.019 0.000 1.103 209 L CA 1.414 56.233 54.840 -0.036 0.000 0.769 209 L CB -0.259 41.773 42.059 -0.045 0.000 0.908 209 L HN 0.371 nan 8.230 nan 0.000 0.438 210 K N -0.560 119.837 120.400 -0.004 0.000 2.296 210 K HA -0.020 4.303 4.320 0.005 0.000 0.200 210 K C 1.927 178.606 176.600 0.131 0.000 1.048 210 K CA 0.875 57.190 56.287 0.047 0.000 0.966 210 K CB 0.044 32.558 32.500 0.023 0.000 0.754 210 K HN 0.281 nan 8.250 nan 0.000 0.466 211 M N 0.292 119.915 119.600 0.037 0.000 2.562 211 M HA -0.072 4.411 4.480 0.005 0.000 0.257 211 M C 1.725 178.083 176.300 0.096 0.000 1.099 211 M CA 0.535 55.872 55.300 0.063 0.000 1.099 211 M CB 0.176 32.658 32.600 -0.196 0.000 1.427 211 M HN -0.100 nan 8.290 nan 0.000 0.489 212 V N 1.268 121.184 119.914 0.004 0.000 2.332 212 V HA -0.190 3.933 4.120 0.005 0.000 0.248 212 V C -0.616 175.433 176.094 -0.076 0.000 1.055 212 V CA 2.036 64.299 62.300 -0.060 0.000 1.038 212 V CB -1.698 30.090 31.823 -0.058 0.000 0.651 212 V HN 0.310 nan 8.190 nan 0.000 0.450 213 P HA -0.134 nan 4.420 nan 0.000 0.218 213 P C 1.500 178.534 177.300 -0.444 0.000 1.149 213 P CA 1.555 64.454 63.100 -0.335 0.000 0.817 213 P CB -0.063 31.309 31.700 -0.546 0.000 0.785 214 W N -0.553 120.706 121.300 -0.069 0.000 2.481 214 W HA 0.208 4.871 4.660 0.005 0.000 0.293 214 W C 2.386 178.839 176.519 -0.111 0.000 1.201 214 W CA 0.764 58.061 57.345 -0.080 0.000 1.328 214 W CB -1.260 28.155 29.460 -0.074 0.000 1.112 214 W HN -0.067 nan 8.180 nan 0.000 0.546 215 A N 1.065 123.935 122.820 0.084 0.000 1.978 215 A HA -0.208 4.115 4.320 0.005 0.000 0.220 215 A C 2.030 179.581 177.584 -0.055 0.000 1.170 215 A CA 2.434 54.434 52.037 -0.061 0.000 0.636 215 A CB -1.002 17.843 19.000 -0.258 0.000 0.810 215 A HN 0.247 nan 8.150 nan 0.000 0.448 216 S N -1.946 113.709 115.700 -0.075 0.000 2.558 216 S HA 0.366 4.839 4.470 0.005 0.000 0.217 216 S C 1.350 175.893 174.600 -0.096 0.000 0.975 216 S CA 0.996 59.145 58.200 -0.085 0.000 0.912 216 S CB -0.377 62.758 63.200 -0.108 0.000 0.776 216 S HN 1.956 nan 8.310 nan 0.000 0.526 217 G N 1.950 110.694 108.800 -0.095 0.000 2.176 217 G HA2 -0.276 3.687 3.960 0.005 0.000 0.252 217 G HA3 -0.276 3.687 3.960 0.005 0.000 0.252 217 G C 0.103 174.902 174.900 -0.167 0.000 1.024 217 G CA 0.245 45.288 45.100 -0.096 0.000 0.755 217 G HN 1.368 nan 8.290 nan 0.000 0.507 218 S N -0.021 115.508 115.700 -0.284 0.000 2.579 218 S HA 0.348 4.821 4.470 0.005 0.000 0.275 218 S C 1.540 175.890 174.600 -0.416 0.000 1.345 218 S CA 0.481 58.402 58.200 -0.465 0.000 1.031 218 S CB 0.560 63.227 63.200 -0.888 0.000 0.892 218 S HN 1.020 nan 8.310 nan 0.000 0.529 219 H N 1.268 119.987 119.070 -0.584 0.000 2.556 219 H HA 0.090 4.649 4.556 0.005 0.000 0.268 219 H C 0.573 175.778 175.328 -0.206 0.000 0.996 219 H CA 0.144 56.001 56.048 -0.318 0.000 1.157 219 H CB -0.885 28.749 29.762 -0.213 0.000 1.355 219 H HN 0.855 nan 8.280 nan 0.000 0.597 220 F N 0.146 119.865 119.950 -0.384 0.000 2.735 220 F HA 0.520 5.050 4.527 0.005 0.000 0.304 220 F C -0.427 175.187 175.800 -0.311 0.000 1.119 220 F CA -1.001 56.773 58.000 -0.377 0.000 1.280 220 F CB 0.281 38.997 39.000 -0.474 0.000 0.994 220 F HN -0.028 nan 8.300 nan 0.000 0.520 221 V N -2.721 117.134 119.914 -0.099 0.000 3.130 221 V HA 0.531 4.654 4.120 0.005 0.000 0.310 221 V C -1.407 174.676 176.094 -0.019 0.000 1.158 221 V CA -0.902 61.315 62.300 -0.138 0.000 1.029 221 V CB 1.980 33.417 31.823 -0.644 0.000 1.057 221 V HN 0.035 nan 8.190 nan 0.000 0.436 222 D N 2.001 122.477 120.400 0.126 0.000 2.339 222 D HA 0.445 5.088 4.640 0.005 0.000 0.241 222 D C 0.958 177.382 176.300 0.207 0.000 1.183 222 D CA 0.545 54.627 54.000 0.137 0.000 0.859 222 D CB 1.462 42.347 40.800 0.142 0.000 1.067 222 D HN 0.980 nan 8.370 nan 0.000 0.484 223 T N -0.439 114.185 114.554 0.117 0.000 3.132 223 T HA 0.055 4.408 4.350 0.005 0.000 0.274 223 T C 1.621 176.336 174.700 0.025 0.000 1.011 223 T CA 0.234 62.400 62.100 0.110 0.000 0.899 223 T CB -0.181 68.728 68.868 0.068 0.000 1.089 223 T HN 0.227 nan 8.240 nan 0.000 0.543 224 S N 2.118 117.830 115.700 0.020 0.000 2.368 224 S HA -0.030 4.443 4.470 0.005 0.000 0.225 224 S C 2.391 176.956 174.600 -0.060 0.000 1.030 224 S CA 0.802 58.994 58.200 -0.013 0.000 0.999 224 S CB -0.920 62.281 63.200 0.001 0.000 0.844 224 S HN 0.670 nan 8.310 nan 0.000 0.459 225 A N 1.593 124.358 122.820 -0.092 0.000 2.019 225 A HA 0.196 4.519 4.320 0.005 0.000 0.219 225 A C 2.277 179.647 177.584 -0.356 0.000 1.164 225 A CA 1.259 53.150 52.037 -0.243 0.000 0.644 225 A CB -0.695 18.089 19.000 -0.361 0.000 0.805 225 A HN 0.586 nan 8.150 nan 0.000 0.449 226 L N -0.149 120.916 121.223 -0.264 0.000 2.270 226 L HA -0.028 4.315 4.340 0.005 0.000 0.210 226 L C 2.452 179.245 176.870 -0.128 0.000 1.104 226 L CA 0.843 55.546 54.840 -0.228 0.000 0.804 226 L CB -0.556 41.449 42.059 -0.090 0.000 0.937 226 L HN 0.581 nan 8.230 nan 0.000 0.450 227 I N -1.703 118.815 120.570 -0.087 0.000 2.226 227 I HA -0.244 3.929 4.170 0.005 0.000 0.245 227 I C 1.879 177.966 176.117 -0.050 0.000 1.100 227 I CA 1.477 62.746 61.300 -0.052 0.000 1.374 227 I CB -0.491 37.489 38.000 -0.035 0.000 1.057 227 I HN 0.140 nan 8.210 nan 0.000 0.413 228 R N 0.537 120.999 120.500 -0.063 0.000 2.391 228 R HA 0.341 4.684 4.340 0.005 0.000 0.249 228 R C -0.669 175.594 176.300 -0.062 0.000 0.957 228 R CA -0.337 55.732 56.100 -0.051 0.000 1.093 228 R CB 0.199 30.474 30.300 -0.041 0.000 1.156 228 R HN 0.208 nan 8.270 nan 0.000 0.526 229 L N 1.437 122.609 121.223 -0.085 0.000 2.322 229 L HA 0.389 4.732 4.340 0.005 0.000 0.279 229 L C -1.954 174.876 176.870 -0.068 0.000 1.036 229 L CA -2.527 52.257 54.840 -0.093 0.000 0.807 229 L CB 0.879 42.859 42.059 -0.133 0.000 1.226 229 L HN -0.098 nan 8.230 nan 0.000 0.433 230 P HA 0.102 nan 4.420 nan 0.000 0.271 230 P C -0.006 177.273 177.300 -0.036 0.000 1.244 230 P CA -0.286 62.794 63.100 -0.033 0.000 0.793 230 P CB 0.703 32.388 31.700 -0.024 0.000 0.984 231 D N 0.387 120.799 120.400 0.020 0.000 2.123 231 D HA -0.176 4.467 4.640 0.005 0.000 0.196 231 D C 1.347 177.667 176.300 0.033 0.000 0.992 231 D CA 1.615 55.645 54.000 0.049 0.000 0.833 231 D CB -0.508 40.349 40.800 0.095 0.000 0.954 231 D HN 0.543 nan 8.370 nan 0.000 0.455 232 D N 0.319 120.737 120.400 0.031 0.000 2.117 232 D HA -0.119 4.524 4.640 0.005 0.000 0.198 232 D C 2.085 178.305 176.300 -0.133 0.000 0.982 232 D CA 0.614 54.638 54.000 0.040 0.000 0.828 232 D CB -1.026 39.920 40.800 0.244 0.000 0.967 232 D HN 0.246 nan 8.370 nan 0.000 0.464 233 C N 0.517 119.534 119.300 -0.471 0.000 2.440 233 C HA -0.023 4.440 4.460 0.005 0.000 0.278 233 C C 2.876 177.830 174.990 -0.061 0.000 1.295 233 C CA 1.093 59.726 59.018 -0.642 0.000 1.738 233 C CB -1.173 26.149 27.740 -0.696 0.000 1.987 233 C HN 0.420 nan 8.230 nan 0.000 0.492 234 T N 1.378 115.883 114.554 -0.082 0.000 2.684 234 T HA -0.151 4.202 4.350 0.005 0.000 0.267 234 T C 1.907 176.572 174.700 -0.059 0.000 1.036 234 T CA 1.678 63.745 62.100 -0.054 0.000 1.148 234 T CB -0.378 68.465 68.868 -0.041 0.000 0.863 234 T HN 0.374 nan 8.240 nan 0.000 0.436 235 V N 1.419 121.291 119.914 -0.069 0.000 2.287 235 V HA -0.146 3.977 4.120 0.005 0.000 0.248 235 V C 2.871 178.805 176.094 -0.268 0.000 1.053 235 V CA 2.114 64.316 62.300 -0.164 0.000 1.027 235 V CB -1.367 30.371 31.823 -0.143 0.000 0.646 235 V HN 0.614 nan 8.190 nan 0.000 0.447 236 G N -1.804 106.965 108.800 -0.052 0.000 2.418 236 G HA2 -0.330 3.633 3.960 0.005 0.000 0.217 236 G HA3 -0.330 3.633 3.960 0.005 0.000 0.217 236 G C 1.563 176.426 174.900 -0.062 0.000 1.158 236 G CA 1.101 46.293 45.100 0.152 0.000 0.771 236 G HN 0.562 nan 8.290 nan 0.000 0.545 237 Y N 1.229 121.268 120.300 -0.435 0.000 2.145 237 Y HA -0.102 4.452 4.550 0.006 0.000 0.286 237 Y C 2.598 178.131 175.900 -0.611 0.000 1.145 237 Y CA 1.524 59.071 58.100 -0.923 0.000 1.148 237 Y CB -0.163 37.748 38.460 -0.917 0.000 0.981 237 Y HN 0.182 nan 8.280 nan 0.000 0.507 238 I N -0.187 120.154 120.570 -0.381 0.000 2.163 238 I HA -0.352 3.821 4.170 0.005 0.000 0.243 238 I C 2.290 178.036 176.117 -0.618 0.000 1.085 238 I CA 1.763 62.721 61.300 -0.570 0.000 1.347 238 I CB -0.423 37.351 38.000 -0.375 0.000 1.044 238 I HN 0.238 nan 8.210 nan 0.000 0.408 239 I N 0.239 120.526 120.570 -0.472 0.000 2.202 239 I HA -0.250 3.923 4.170 0.005 0.000 0.242 239 I C 2.455 178.383 176.117 -0.314 0.000 1.091 239 I CA 1.547 62.611 61.300 -0.393 0.000 1.368 239 I CB -0.323 37.400 38.000 -0.462 0.000 1.058 239 I HN 0.244 nan 8.210 nan 0.000 0.410 240 E N -0.291 119.738 120.200 -0.285 0.000 2.086 240 E HA -0.098 4.255 4.350 0.005 0.000 0.190 240 E C 2.204 178.603 176.600 -0.336 0.000 0.975 240 E CA 1.170 57.456 56.400 -0.191 0.000 0.813 240 E CB 0.015 29.715 29.700 -0.000 0.000 0.768 240 E HN 0.505 nan 8.360 nan 0.000 0.457 241 C N 0.791 119.722 119.300 -0.614 0.000 2.590 241 C HA 0.153 4.616 4.460 0.005 0.000 0.272 241 C C 2.108 176.678 174.990 -0.701 0.000 1.338 241 C CA -0.025 58.557 59.018 -0.727 0.000 1.746 241 C CB -0.052 26.930 27.740 -1.264 0.000 2.020 241 C HN 0.233 nan 8.230 nan 0.000 0.531 242 K N 0.519 120.430 120.400 -0.814 0.000 2.335 242 K HA 0.318 4.641 4.320 0.005 0.000 0.195 242 K C 1.200 177.430 176.600 -0.617 0.000 1.058 242 K CA 0.669 56.446 56.287 -0.850 0.000 0.988 242 K CB 0.004 31.505 32.500 -1.666 0.000 0.880 242 K HN 0.404 nan 8.250 nan 0.000 0.513 243 L N -0.118 120.801 121.223 -0.506 0.000 2.808 243 L HA 0.244 4.587 4.340 0.005 0.000 0.246 243 L C 0.678 177.435 176.870 -0.188 0.000 1.153 243 L CA 0.114 54.773 54.840 -0.302 0.000 0.956 243 L CB 0.422 42.312 42.059 -0.281 0.000 1.270 243 L HN 0.279 nan 8.230 nan 0.000 0.528 244 G N 0.656 109.340 108.800 -0.194 0.000 2.203 244 G HA2 -0.265 3.698 3.960 0.005 0.000 0.263 244 G HA3 -0.265 3.698 3.960 0.005 0.000 0.263 244 G C 0.588 175.445 174.900 -0.073 0.000 1.012 244 G CA 0.234 45.265 45.100 -0.115 0.000 0.749 244 G HN 0.503 nan 8.290 nan 0.000 0.512 245 G N -1.250 107.499 108.800 -0.085 0.000 2.557 245 G HA2 0.683 4.646 3.960 0.005 0.000 0.292 245 G HA3 0.683 4.646 3.960 0.005 0.000 0.292 245 G C -0.045 174.875 174.900 0.033 0.000 1.237 245 G CA -0.795 44.290 45.100 -0.025 0.000 0.978 245 G HN 0.484 nan 8.290 nan 0.000 0.498 246 R N -1.053 119.500 120.500 0.089 0.000 2.621 246 R HA 0.264 4.607 4.340 0.005 0.000 0.284 246 R C -1.282 175.122 176.300 0.173 0.000 0.998 246 R CA -0.935 55.239 56.100 0.123 0.000 0.895 246 R CB 2.204 32.545 30.300 0.068 0.000 1.195 246 R HN 0.392 nan 8.270 nan 0.000 0.450 247 L N 2.862 124.185 121.223 0.166 0.000 2.534 247 L HA 0.040 4.383 4.340 0.005 0.000 0.271 247 L C -0.172 176.623 176.870 -0.124 0.000 1.178 247 L CA 0.442 55.234 54.840 -0.080 0.000 0.907 247 L CB 0.483 42.418 42.059 -0.207 0.000 1.164 247 L HN 0.482 nan 8.230 nan 0.000 0.482 248 Q N 7.718 127.453 119.800 -0.109 0.000 2.337 248 Q HA 0.415 4.758 4.340 0.005 0.000 0.255 248 Q C -2.444 173.488 176.000 -0.113 0.000 0.997 248 Q CA -1.839 53.944 55.803 -0.034 0.000 0.925 248 Q CB 0.926 29.763 28.738 0.166 0.000 1.212 248 Q HN 0.420 nan 8.270 nan 0.000 0.436 249 P HA 0.153 nan 4.420 nan 0.000 0.275 249 P C -1.257 176.009 177.300 -0.057 0.000 1.227 249 P CA -0.349 62.645 63.100 -0.177 0.000 0.781 249 P CB 1.499 33.053 31.700 -0.244 0.000 0.906 250 S N 2.364 118.057 115.700 -0.011 0.000 2.521 250 S HA 0.520 4.993 4.470 0.005 0.000 0.295 250 S C -2.079 172.543 174.600 0.037 0.000 1.098 250 S CA -1.997 56.253 58.200 0.084 0.000 0.999 250 S CB 1.152 64.527 63.200 0.292 0.000 1.034 250 S HN 0.252 nan 8.310 nan 0.000 0.483 251 P HA 0.127 nan 4.420 nan 0.000 0.245 251 P C 0.793 178.000 177.300 -0.156 0.000 1.212 251 P CA 0.270 63.331 63.100 -0.064 0.000 0.774 251 P CB 0.017 31.707 31.700 -0.016 0.000 0.999 252 L N -2.006 119.145 121.223 -0.120 0.000 2.567 252 L HA 0.185 4.528 4.340 0.005 0.000 0.225 252 L C 0.643 177.255 176.870 -0.430 0.000 1.119 252 L CA 0.129 54.838 54.840 -0.219 0.000 0.871 252 L CB -0.302 41.605 42.059 -0.252 0.000 1.036 252 L HN -0.154 nan 8.230 nan 0.000 0.459 253 F N -0.499 119.196 119.950 -0.425 0.000 2.421 253 F HA 0.447 4.977 4.527 0.004 0.000 0.337 253 F C 0.375 175.829 175.800 -0.577 0.000 1.105 253 F CA -0.508 57.289 58.000 -0.338 0.000 1.049 253 F CB 0.943 39.830 39.000 -0.188 0.000 1.139 253 F HN -0.076 nan 8.300 nan 0.000 0.479 254 H N 0.621 119.770 119.070 0.133 0.000 2.856 254 H HA 0.378 4.938 4.556 0.005 0.000 0.355 254 H C -0.613 174.745 175.328 0.050 0.000 1.079 254 H CA -0.717 55.372 56.048 0.069 0.000 1.240 254 H CB 2.155 31.945 29.762 0.047 0.000 1.701 254 H HN 0.632 nan 8.280 nan 0.000 0.527 255 S N 0.701 116.460 115.700 0.097 0.000 2.758 255 S HA 0.138 4.611 4.470 0.005 0.000 0.292 255 S C 0.603 175.186 174.600 -0.029 0.000 1.131 255 S CA -0.616 57.558 58.200 -0.044 0.000 0.997 255 S CB 0.921 64.017 63.200 -0.174 0.000 1.111 255 S HN 0.860 nan 8.310 nan 0.000 0.552 256 H N -0.535 118.524 119.070 -0.019 0.000 2.538 256 H HA 0.457 5.016 4.556 0.005 0.000 0.286 256 H C 0.148 175.351 175.328 -0.209 0.000 1.035 256 H CA -0.316 55.711 56.048 -0.035 0.000 1.169 256 H CB -0.942 28.821 29.762 0.002 0.000 1.417 256 H HN 0.414 nan 8.280 nan 0.000 0.567 257 L N 0.352 121.333 121.223 -0.403 0.000 2.978 257 L HA 0.369 4.712 4.340 0.005 0.000 0.239 257 L C 0.011 176.524 176.870 -0.594 0.000 1.293 257 L CA -0.021 54.200 54.840 -1.030 0.000 1.085 257 L CB -0.003 41.589 42.059 -0.779 0.000 1.432 257 L HN 0.359 nan 8.230 nan 0.000 0.512 258 E N -0.284 119.798 120.200 -0.198 0.000 2.363 258 E HA 0.236 4.589 4.350 0.005 0.000 0.281 258 E C -0.976 175.692 176.600 0.114 0.000 0.953 258 E CA -0.491 55.916 56.400 0.012 0.000 0.778 258 E CB 2.041 31.770 29.700 0.048 0.000 1.220 258 E HN -0.054 nan 8.360 nan 0.000 0.431 259 T N 4.711 119.345 114.554 0.133 0.000 2.848 259 T HA 0.157 4.510 4.350 0.005 0.000 0.283 259 T C 1.312 176.061 174.700 0.082 0.000 0.919 259 T CA 0.078 62.254 62.100 0.128 0.000 1.071 259 T CB -0.075 68.862 68.868 0.114 0.000 0.912 259 T HN 0.409 nan 8.240 nan 0.000 0.570 260 L N 2.265 123.538 121.223 0.083 0.000 2.240 260 L HA -0.038 4.305 4.340 0.005 0.000 0.211 260 L C 2.718 179.599 176.870 0.018 0.000 1.106 260 L CA 0.705 55.566 54.840 0.034 0.000 0.793 260 L CB -0.248 41.853 42.059 0.071 0.000 0.927 260 L HN 0.502 nan 8.230 nan 0.000 0.446 261 Q N 0.149 119.977 119.800 0.047 0.000 2.443 261 Q HA -0.164 4.179 4.340 0.005 0.000 0.213 261 Q C 1.489 177.500 176.000 0.019 0.000 0.982 261 Q CA 1.045 56.871 55.803 0.039 0.000 0.894 261 Q CB 0.060 28.829 28.738 0.051 0.000 0.947 261 Q HN 0.303 nan 8.270 nan 0.000 0.480 262 L N -0.260 120.970 121.223 0.011 0.000 2.599 262 L HA 0.142 4.485 4.340 0.005 0.000 0.230 262 L C -0.155 176.700 176.870 -0.025 0.000 1.141 262 L CA 0.674 55.515 54.840 0.001 0.000 0.877 262 L CB -0.518 41.550 42.059 0.014 0.000 1.009 262 L HN 0.155 nan 8.230 nan 0.000 0.447 263 L N -0.660 120.531 121.223 -0.052 0.000 2.305 263 L HA 0.677 5.020 4.340 0.005 0.000 0.284 263 L C 0.631 177.468 176.870 -0.055 0.000 1.013 263 L CA -0.353 54.437 54.840 -0.082 0.000 0.819 263 L CB 1.394 43.349 42.059 -0.174 0.000 1.227 263 L HN 0.076 nan 8.230 nan 0.000 0.417 264 G N 0.845 109.617 108.800 -0.046 0.000 2.932 264 G HA2 0.537 4.500 3.960 0.005 0.000 0.283 264 G HA3 0.537 4.500 3.960 0.005 0.000 0.283 264 G C 0.704 175.575 174.900 -0.047 0.000 1.336 264 G CA -0.000 45.079 45.100 -0.035 0.000 1.056 264 G HN 0.638 nan 8.290 nan 0.000 0.522 265 A N -0.873 121.921 122.820 -0.042 0.000 2.076 265 A HA 0.159 4.482 4.320 0.005 0.000 0.220 265 A C 2.503 180.051 177.584 -0.061 0.000 1.160 265 A CA 2.566 54.570 52.037 -0.055 0.000 0.653 265 A CB -0.620 18.353 19.000 -0.046 0.000 0.801 265 A HN 1.234 nan 8.150 nan 0.000 0.455 266 A N -0.919 121.871 122.820 -0.050 0.000 1.874 266 A HA -0.043 4.281 4.320 0.005 0.000 0.214 266 A C 2.058 179.609 177.584 -0.055 0.000 1.189 266 A CA 1.579 53.586 52.037 -0.049 0.000 0.615 266 A CB -0.359 18.618 19.000 -0.038 0.000 0.830 266 A HN 0.477 nan 8.150 nan 0.000 0.443 267 Q N 0.045 119.813 119.800 -0.054 0.000 2.245 267 Q HA 0.172 4.515 4.340 0.005 0.000 0.201 267 Q C 1.858 177.815 176.000 -0.073 0.000 0.955 267 Q CA 0.701 56.470 55.803 -0.056 0.000 0.870 267 Q CB -0.442 28.265 28.738 -0.052 0.000 0.945 267 Q HN 0.648 nan 8.270 nan 0.000 0.461 268 L N 0.543 121.713 121.223 -0.088 0.000 2.012 268 L HA -0.151 4.192 4.340 0.005 0.000 0.210 268 L C -0.665 176.133 176.870 -0.120 0.000 1.073 268 L CA 1.242 56.015 54.840 -0.111 0.000 0.748 268 L CB -1.351 40.637 42.059 -0.119 0.000 0.891 268 L HN 0.179 nan 8.230 nan 0.000 0.431 269 P HA -0.127 nan 4.420 nan 0.000 0.228 269 P C 1.054 178.289 177.300 -0.109 0.000 1.151 269 P CA 0.999 64.021 63.100 -0.131 0.000 0.770 269 P CB 0.064 31.683 31.700 -0.134 0.000 0.786 270 E N -1.094 119.051 120.200 -0.091 0.000 2.474 270 E HA 0.025 4.378 4.350 0.005 0.000 0.194 270 E C 0.461 177.008 176.600 -0.087 0.000 1.041 270 E CA 0.470 56.820 56.400 -0.083 0.000 0.874 270 E CB 0.049 29.709 29.700 -0.066 0.000 0.914 270 E HN 0.406 nan 8.360 nan 0.000 0.498 271 Q N 0.564 120.318 119.800 -0.077 0.000 2.299 271 Q HA 0.123 4.466 4.340 0.005 0.000 0.246 271 Q C 1.477 177.385 176.000 -0.152 0.000 0.935 271 Q CA -0.133 55.633 55.803 -0.063 0.000 0.887 271 Q CB 1.678 30.431 28.738 0.025 0.000 1.223 271 Q HN -0.106 nan 8.270 nan 0.000 0.439 272 V N 0.937 120.679 119.914 -0.288 0.000 2.446 272 V HA -0.045 4.078 4.120 0.005 0.000 0.244 272 V C 0.999 176.866 176.094 -0.379 0.000 1.039 272 V CA 1.924 63.959 62.300 -0.441 0.000 1.045 272 V CB 0.027 31.337 31.823 -0.856 0.000 0.681 272 V HN 0.938 nan 8.190 nan 0.000 0.459 273 T N -1.348 113.030 114.554 -0.293 0.000 2.900 273 T HA 0.705 5.058 4.350 0.005 0.000 0.295 273 T C -1.073 173.660 174.700 0.055 0.000 1.044 273 T CA -0.634 61.384 62.100 -0.138 0.000 0.995 273 T CB 2.397 71.218 68.868 -0.079 0.000 1.072 273 T HN -0.106 nan 8.240 nan 0.000 0.473 274 L N 1.079 122.336 121.223 0.056 0.000 2.256 274 L HA 0.894 5.237 4.340 0.005 0.000 0.261 274 L C 0.346 177.404 176.870 0.312 0.000 1.022 274 L CA -0.858 54.074 54.840 0.152 0.000 0.828 274 L CB 1.590 43.684 42.059 0.058 0.000 1.374 274 L HN 0.986 nan 8.230 nan 0.000 0.436 275 S N -0.903 115.057 115.700 0.435 0.000 2.671 275 S HA 0.821 5.294 4.470 0.005 0.000 0.277 275 S C -1.900 172.973 174.600 0.454 0.000 1.165 275 S CA -0.370 58.107 58.200 0.462 0.000 0.822 275 S CB 1.840 65.179 63.200 0.232 0.000 1.150 275 S HN 0.482 nan 8.310 nan 0.000 0.479 276 Y N -0.925 119.490 120.300 0.192 0.000 2.544 276 Y HA 0.875 5.428 4.550 0.005 0.000 0.342 276 Y C -0.181 175.698 175.900 -0.034 0.000 1.062 276 Y CA -0.338 57.762 58.100 0.000 0.000 1.023 276 Y CB 1.115 39.404 38.460 -0.286 0.000 1.308 276 Y HN 1.072 nan 8.280 nan 0.000 0.457 277 G N 0.376 109.134 108.800 -0.070 0.000 2.321 277 G HA2 0.380 4.343 3.960 0.005 0.000 0.298 277 G HA3 0.380 4.343 3.960 0.005 0.000 0.298 277 G C -2.344 172.379 174.900 -0.295 0.000 1.385 277 G CA -0.744 44.067 45.100 -0.483 0.000 0.856 277 G HN 0.749 nan 8.290 nan 0.000 0.584 278 V N 0.618 120.377 119.914 -0.259 0.000 2.498 278 V HA 0.700 4.823 4.120 0.005 0.000 0.279 278 V C -0.546 175.618 176.094 0.117 0.000 1.048 278 V CA -0.061 62.218 62.300 -0.034 0.000 0.967 278 V CB 0.975 32.788 31.823 -0.018 0.000 0.988 278 V HN 0.849 nan 8.190 nan 0.000 0.473 279 F N 3.315 123.269 119.950 0.007 0.000 2.605 279 F HA 0.457 4.987 4.527 0.005 0.000 0.320 279 F C 0.218 176.049 175.800 0.052 0.000 1.159 279 F CA -0.985 57.056 58.000 0.069 0.000 0.999 279 F CB 1.458 40.545 39.000 0.146 0.000 1.258 279 F HN 0.728 nan 8.300 nan 0.000 0.464 280 E N 4.084 123.903 120.200 -0.635 0.000 2.320 280 E HA -0.176 4.177 4.350 0.005 0.000 0.234 280 E C 1.005 177.474 176.600 -0.218 0.000 1.183 280 E CA 1.063 57.139 56.400 -0.539 0.000 0.713 280 E CB -1.249 27.998 29.700 -0.754 0.000 1.226 280 E HN 1.459 nan 8.360 nan 0.000 0.382 281 G N -0.176 108.551 108.800 -0.123 0.000 2.189 281 G HA2 -0.382 3.581 3.960 0.005 0.000 0.267 281 G HA3 -0.382 3.581 3.960 0.005 0.000 0.267 281 G C 0.137 175.018 174.900 -0.031 0.000 0.975 281 G CA 1.043 46.107 45.100 -0.059 0.000 0.644 281 G HN 0.282 nan 8.290 nan 0.000 0.537 282 K N -0.670 119.721 120.400 -0.016 0.000 2.316 282 K HA 0.652 4.975 4.320 0.005 0.000 0.251 282 K C -0.406 176.220 176.600 0.044 0.000 0.934 282 K CA -1.163 55.133 56.287 0.015 0.000 0.802 282 K CB 2.145 34.661 32.500 0.026 0.000 1.171 282 K HN 0.087 nan 8.250 nan 0.000 0.426 283 L N 3.493 124.737 121.223 0.036 0.000 2.407 283 L HA 0.174 4.517 4.340 0.005 0.000 0.282 283 L C -0.951 175.966 176.870 0.078 0.000 1.110 283 L CA 0.155 55.022 54.840 0.045 0.000 0.863 283 L CB -0.299 41.779 42.059 0.031 0.000 1.207 283 L HN 0.465 nan 8.230 nan 0.000 0.454 284 N N 4.955 123.720 118.700 0.108 0.000 2.414 284 N HA 0.476 5.220 4.740 0.005 0.000 0.256 284 N C -0.688 174.909 175.510 0.145 0.000 1.029 284 N CA -0.073 53.063 53.050 0.143 0.000 0.948 284 N CB 1.483 40.093 38.487 0.206 0.000 1.102 284 N HN 0.480 nan 8.380 nan 0.000 0.496 285 V N -0.151 119.841 119.914 0.131 0.000 3.159 285 V HA 0.613 4.736 4.120 0.005 0.000 0.308 285 V C 0.472 176.634 176.094 0.114 0.000 1.190 285 V CA -1.325 61.056 62.300 0.135 0.000 1.037 285 V CB 1.393 33.282 31.823 0.110 0.000 1.060 285 V HN 0.512 nan 8.190 nan 0.000 0.437 286 I N -0.882 119.754 120.570 0.110 0.000 2.993 286 I HA 0.349 4.522 4.170 0.005 0.000 0.286 286 I C 0.183 176.337 176.117 0.062 0.000 1.215 286 I CA -0.182 61.155 61.300 0.061 0.000 1.393 286 I CB 0.439 38.465 38.000 0.042 0.000 1.371 286 I HN 0.838 nan 8.210 nan 0.000 0.602 287 K N 6.292 126.715 120.400 0.038 0.000 2.300 287 K HA 0.506 4.830 4.320 0.005 0.000 0.264 287 K C -1.575 175.044 176.600 0.033 0.000 1.083 287 K CA -0.472 55.847 56.287 0.054 0.000 0.958 287 K CB 0.475 32.998 32.500 0.039 0.000 1.318 287 K HN 0.686 nan 8.250 nan 0.000 0.448 288 L N 6.255 127.502 121.223 0.039 0.000 2.410 288 L HA 0.384 4.727 4.340 0.005 0.000 0.270 288 L C -1.432 175.462 176.870 0.040 0.000 0.983 288 L CA -1.776 53.074 54.840 0.017 0.000 0.822 288 L CB 2.335 44.392 42.059 -0.004 0.000 1.285 288 L HN 0.519 nan 8.230 nan 0.000 0.409 289 P HA 0.081 nan 4.420 nan 0.000 0.229 289 P C 0.419 177.746 177.300 0.046 0.000 1.160 289 P CA 0.533 63.672 63.100 0.065 0.000 0.777 289 P CB 0.895 32.620 31.700 0.042 0.000 0.814 290 G N 0.079 108.892 108.800 0.021 0.000 2.427 290 G HA2 0.259 4.222 3.960 0.005 0.000 0.306 290 G HA3 0.259 4.222 3.960 0.005 0.000 0.306 290 G C -2.717 172.199 174.900 0.027 0.000 1.280 290 G CA -0.452 44.660 45.100 0.019 0.000 0.837 290 G HN -0.291 nan 8.290 nan 0.000 0.482 291 P HA 0.206 nan 4.420 nan 0.000 0.241 291 P C -0.114 177.081 177.300 -0.173 0.000 1.191 291 P CA 0.295 63.331 63.100 -0.106 0.000 0.771 291 P CB 0.131 31.717 31.700 -0.191 0.000 0.929 292 F N 1.553 121.518 119.950 0.024 0.000 2.385 292 F HA 0.208 4.738 4.527 0.005 0.000 0.336 292 F C 1.710 177.500 175.800 -0.016 0.000 1.100 292 F CA -0.511 57.502 58.000 0.020 0.000 1.116 292 F CB 0.682 39.702 39.000 0.033 0.000 1.166 292 F HN -0.175 nan 8.300 nan 0.000 0.511 293 S N 1.711 117.528 115.700 0.194 0.000 2.569 293 S HA -0.027 4.446 4.470 0.005 0.000 0.274 293 S C 1.115 175.771 174.600 0.094 0.000 1.353 293 S CA -0.459 57.826 58.200 0.143 0.000 1.023 293 S CB 0.298 63.576 63.200 0.130 0.000 0.876 293 S HN 0.710 nan 8.310 nan 0.000 0.540 294 H N 1.173 120.274 119.070 0.052 0.000 2.456 294 H HA -0.075 4.484 4.556 0.005 0.000 0.296 294 H C 1.688 177.013 175.328 -0.004 0.000 1.079 294 H CA 2.040 58.097 56.048 0.016 0.000 1.322 294 H CB 0.061 29.825 29.762 0.005 0.000 1.388 294 H HN 0.734 nan 8.280 nan 0.000 0.538 295 E N 0.537 120.810 120.200 0.121 0.000 2.107 295 E HA -0.089 4.264 4.350 0.005 0.000 0.191 295 E C 2.136 178.747 176.600 0.019 0.000 0.982 295 E CA 0.499 56.931 56.400 0.055 0.000 0.809 295 E CB 0.096 29.827 29.700 0.050 0.000 0.756 295 E HN 0.333 nan 8.360 nan 0.000 0.459 296 E N 0.221 120.448 120.200 0.045 0.000 2.285 296 E HA -0.070 4.283 4.350 0.005 0.000 0.194 296 E C -0.029 176.505 176.600 -0.110 0.000 0.997 296 E CA 0.748 57.158 56.400 0.016 0.000 0.845 296 E CB 0.284 30.085 29.700 0.168 0.000 0.782 296 E HN 0.080 nan 8.360 nan 0.000 0.491 297 D N -0.817 119.520 120.400 -0.105 0.000 2.978 297 D HA 0.083 4.726 4.640 0.005 0.000 0.268 297 D C -2.020 174.159 176.300 -0.201 0.000 1.252 297 D CA -1.385 52.495 54.000 -0.201 0.000 0.771 297 D CB 0.802 41.491 40.800 -0.185 0.000 1.361 297 D HN -0.174 nan 8.370 nan 0.000 0.558 298 P HA -0.155 nan 4.420 nan 0.000 0.218 298 P C 1.400 178.537 177.300 -0.270 0.000 1.149 298 P CA 0.928 63.929 63.100 -0.166 0.000 0.817 298 P CB 0.128 31.739 31.700 -0.149 0.000 0.785 299 S N -0.489 114.913 115.700 -0.497 0.000 2.453 299 S HA -0.079 4.394 4.470 0.005 0.000 0.231 299 S C 1.205 175.605 174.600 -0.333 0.000 1.005 299 S CA 0.281 58.032 58.200 -0.748 0.000 0.949 299 S CB -0.801 61.472 63.200 -1.544 0.000 0.774 299 S HN 0.002 nan 8.310 nan 0.000 0.510 300 R N -1.373 119.016 120.500 -0.185 0.000 3.954 300 R HA -0.143 4.200 4.340 0.005 0.000 0.422 300 R C 0.225 176.647 176.300 0.204 0.000 1.091 300 R CA 1.170 57.257 56.100 -0.022 0.000 1.168 300 R CB -2.893 27.397 30.300 -0.016 0.000 1.752 300 R HN 0.504 nan 8.270 nan 0.000 0.547 301 F N 1.088 121.014 119.950 -0.040 0.000 2.259 301 F HA 0.039 4.570 4.527 0.005 0.000 0.298 301 F C 2.576 178.468 175.800 0.153 0.000 1.088 301 F CA 1.092 59.136 58.000 0.073 0.000 1.358 301 F CB -0.368 38.775 39.000 0.237 0.000 1.040 301 F HN 0.046 nan 8.300 nan 0.000 0.505 302 R N -0.453 120.208 120.500 0.268 0.000 2.075 302 R HA -0.086 4.257 4.340 0.005 0.000 0.232 302 R C 2.325 178.895 176.300 0.450 0.000 1.126 302 R CA 1.535 57.819 56.100 0.306 0.000 0.963 302 R CB -0.728 29.439 30.300 -0.221 0.000 0.858 302 R HN 0.125 nan 8.270 nan 0.000 0.435 303 S N 1.547 117.461 115.700 0.356 0.000 2.356 303 S HA -0.135 4.338 4.470 0.005 0.000 0.223 303 S C 1.870 176.561 174.600 0.151 0.000 1.032 303 S CA 1.052 59.438 58.200 0.309 0.000 1.005 303 S CB -0.295 63.019 63.200 0.189 0.000 0.867 303 S HN 0.166 nan 8.310 nan 0.000 0.449 304 L N 1.587 122.852 121.223 0.071 0.000 2.012 304 L HA -0.161 4.183 4.340 0.005 0.000 0.210 304 L C 2.087 178.922 176.870 -0.059 0.000 1.073 304 L CA 2.152 56.931 54.840 -0.102 0.000 0.748 304 L CB -0.967 40.880 42.059 -0.354 0.000 0.891 304 L HN 0.347 nan 8.230 nan 0.000 0.431 305 H N -1.447 117.652 119.070 0.047 0.000 2.353 305 H HA -0.163 4.396 4.556 0.005 0.000 0.300 305 H C 2.307 177.744 175.328 0.183 0.000 1.090 305 H CA 2.256 58.469 56.048 0.275 0.000 1.327 305 H CB -0.406 29.651 29.762 0.492 0.000 1.383 305 H HN 0.490 nan 8.280 nan 0.000 0.508 306 c N -0.214 118.473 118.600 0.145 0.000 2.425 306 c HA -0.072 4.501 4.570 0.005 0.000 0.277 306 c C 2.813 176.853 174.090 -0.084 0.000 1.280 306 c CA 0.791 57.115 56.329 -0.010 0.000 1.744 306 c CB -1.174 41.375 42.510 0.066 0.000 1.989 306 c HN 0.604 nan 8.230 nan 0.000 0.491 307 L N 0.517 121.694 121.223 -0.078 0.000 2.012 307 L HA -0.122 4.221 4.340 0.005 0.000 0.210 307 L C 2.307 179.041 176.870 -0.225 0.000 1.073 307 L CA 1.942 56.704 54.840 -0.130 0.000 0.748 307 L CB -0.546 41.444 42.059 -0.116 0.000 0.891 307 L HN 0.296 nan 8.230 nan 0.000 0.431 308 L N -1.924 119.098 121.223 -0.335 0.000 2.109 308 L HA -0.125 4.219 4.340 0.005 0.000 0.207 308 L C 0.238 176.553 176.870 -0.925 0.000 1.086 308 L CA 0.721 55.173 54.840 -0.648 0.000 0.760 308 L CB -0.135 41.453 42.059 -0.786 0.000 0.910 308 L HN 0.243 nan 8.230 nan 0.000 0.437 309 Y N -1.105 119.037 120.300 -0.263 0.000 2.584 309 Y HA 0.258 4.811 4.550 0.005 0.000 0.358 309 Y C -1.701 174.053 175.900 -0.243 0.000 1.028 309 Y CA -1.870 56.070 58.100 -0.266 0.000 1.148 309 Y CB 0.256 38.481 38.460 -0.391 0.000 1.126 309 Y HN -0.064 nan 8.280 nan 0.000 0.658 310 P HA -0.159 nan 4.420 nan 0.000 0.230 310 P C 0.751 177.992 177.300 -0.099 0.000 1.158 310 P CA 1.345 64.382 63.100 -0.106 0.000 0.769 310 P CB 0.364 32.006 31.700 -0.097 0.000 0.807 311 D N -0.595 119.762 120.400 -0.071 0.000 2.310 311 D HA -0.077 4.566 4.640 0.005 0.000 0.212 311 D C 0.026 176.259 176.300 -0.112 0.000 0.965 311 D CA 0.493 54.451 54.000 -0.069 0.000 0.879 311 D CB -1.264 39.515 40.800 -0.034 0.000 0.921 311 D HN 0.066 nan 8.370 nan 0.000 0.510 312 T N 3.704 118.150 114.554 -0.180 0.000 2.792 312 T HA 0.041 4.394 4.350 0.005 0.000 0.286 312 T C -1.297 173.196 174.700 -0.345 0.000 0.970 312 T CA -0.869 61.031 62.100 -0.333 0.000 1.187 312 T CB 1.478 70.003 68.868 -0.572 0.000 0.915 312 T HN 0.145 nan 8.240 nan 0.000 0.529 313 P HA -0.063 nan 4.420 nan 0.000 0.218 313 P C 1.596 178.899 177.300 0.006 0.000 1.149 313 P CA 1.068 64.127 63.100 -0.068 0.000 0.817 313 P CB -0.031 31.681 31.700 0.020 0.000 0.785 314 W N -0.823 120.529 121.300 0.087 0.000 3.077 314 W HA 0.177 4.840 4.660 0.005 0.000 0.245 314 W C -0.499 176.115 176.519 0.158 0.000 1.316 314 W CA -0.815 56.598 57.345 0.114 0.000 1.537 314 W CB -1.662 27.873 29.460 0.126 0.000 1.131 314 W HN -0.224 nan 8.180 nan 0.000 0.695 315 c N 5.084 123.650 118.600 -0.056 0.000 2.648 315 c HA 0.184 4.757 4.570 0.005 0.000 0.419 315 c C -0.719 173.328 174.090 -0.073 0.000 1.352 315 c CA -0.903 55.395 56.329 -0.051 0.000 1.816 315 c CB -0.249 42.144 42.510 -0.196 0.000 2.598 315 c HN 0.166 nan 8.230 nan 0.000 0.598 316 P HA 0.283 nan 4.420 nan 0.000 0.279 316 P C 0.546 177.725 177.300 -0.202 0.000 1.276 316 P CA -0.431 62.528 63.100 -0.237 0.000 0.801 316 P CB 0.792 32.242 31.700 -0.416 0.000 1.127 317 L N -1.150 119.986 121.223 -0.146 0.000 2.102 317 L HA 0.187 4.530 4.340 0.005 0.000 0.202 317 L C 0.915 177.717 176.870 -0.113 0.000 1.076 317 L CA 1.154 55.929 54.840 -0.109 0.000 0.761 317 L CB -0.008 42.007 42.059 -0.074 0.000 0.921 317 L HN 0.296 nan 8.230 nan 0.000 0.444 318 L N 0.000 121.151 121.223 -0.121 0.000 2.949 318 L HA 0.000 4.343 4.340 0.005 0.000 0.249 318 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 318 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502