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 2ady_1_B DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRK 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.645 174.600 0.076 0.000 1.055 94 S CA 0.000 58.230 58.200 0.050 0.000 1.107 94 S CB 0.000 63.220 63.200 0.034 0.000 0.593 95 S N 1.104 116.849 115.700 0.075 0.000 2.564 95 S HA 0.832 5.301 4.470 -0.001 0.000 0.274 95 S C -0.153 174.478 174.600 0.051 0.000 1.124 95 S CA -0.402 57.846 58.200 0.081 0.000 0.869 95 S CB 1.858 65.120 63.200 0.104 0.000 1.105 95 S HN 1.363 nan 8.310 nan 0.000 0.472 96 S N 0.739 116.461 115.700 0.036 0.000 2.589 96 S HA 0.491 4.961 4.470 -0.001 0.000 0.265 96 S C 0.204 174.816 174.600 0.019 0.000 1.342 96 S CA -0.583 57.630 58.200 0.022 0.000 1.005 96 S CB 0.394 63.600 63.200 0.011 0.000 0.909 96 S HN 1.065 nan 8.310 nan 0.000 0.555 97 V N -1.016 118.907 119.914 0.015 0.000 2.513 97 V HA 0.780 4.899 4.120 -0.001 0.000 0.299 97 V C -2.633 173.465 176.094 0.007 0.000 1.035 97 V CA -1.996 60.312 62.300 0.014 0.000 0.889 97 V CB 0.504 32.339 31.823 0.021 0.000 0.988 97 V HN 0.905 nan 8.190 nan 0.000 0.440 98 P HA 0.368 nan 4.420 nan 0.000 0.276 98 P C -0.066 177.241 177.300 0.011 0.000 1.244 98 P CA -0.180 62.922 63.100 0.004 0.000 0.801 98 P CB 1.026 32.727 31.700 0.002 0.000 1.006 99 S N 0.088 115.797 115.700 0.014 0.000 2.568 99 S HA 0.010 4.480 4.470 -0.001 0.000 0.282 99 S C 1.013 175.635 174.600 0.037 0.000 1.338 99 S CA -0.024 58.190 58.200 0.022 0.000 1.045 99 S CB 0.120 63.330 63.200 0.018 0.000 0.873 99 S HN 0.605 nan 8.310 nan 0.000 0.516 100 Q N 2.603 122.429 119.800 0.044 0.000 2.316 100 Q HA 0.163 4.503 4.340 -0.001 0.000 0.235 100 Q C 0.113 176.166 176.000 0.088 0.000 0.863 100 Q CA -0.406 55.432 55.803 0.059 0.000 0.939 100 Q CB -0.347 28.416 28.738 0.043 0.000 1.108 100 Q HN 0.731 nan 8.270 nan 0.000 0.522 101 K N 2.024 122.472 120.400 0.080 0.000 2.569 101 K HA 0.012 4.331 4.320 -0.001 0.000 0.280 101 K C -0.718 175.970 176.600 0.146 0.000 0.984 101 K CA 0.680 57.026 56.287 0.097 0.000 1.064 101 K CB 0.217 32.762 32.500 0.074 0.000 0.866 101 K HN -0.090 nan 8.250 nan 0.000 0.492 102 T N 3.794 118.440 114.554 0.153 0.000 2.817 102 T HA -0.030 4.320 4.350 -0.001 0.000 0.295 102 T C -0.934 173.919 174.700 0.255 0.000 0.958 102 T CA -0.030 62.184 62.100 0.190 0.000 1.157 102 T CB -0.193 68.763 68.868 0.148 0.000 0.898 102 T HN 0.543 nan 8.240 nan 0.000 0.536 103 Y N 3.073 123.451 120.300 0.130 0.000 2.686 103 Y HA 0.290 4.839 4.550 -0.001 0.000 0.331 103 Y C 1.056 177.057 175.900 0.168 0.000 0.996 103 Y CA -1.347 56.824 58.100 0.118 0.000 1.293 103 Y CB 0.458 38.974 38.460 0.094 0.000 1.092 103 Y HN 0.657 nan 8.280 nan 0.000 0.524 104 Q N 4.011 123.804 119.800 -0.011 0.000 2.291 104 Q HA 0.106 4.446 4.340 -0.001 0.000 0.206 104 Q C 1.118 176.981 176.000 -0.228 0.000 0.976 104 Q CA 1.025 56.802 55.803 -0.044 0.000 0.875 104 Q CB 0.005 28.750 28.738 0.012 0.000 0.927 104 Q HN 1.048 nan 8.270 nan 0.000 0.450 105 G N -0.154 108.264 108.800 -0.636 0.000 2.855 105 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.352 105 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.352 105 G C 0.570 175.324 174.900 -0.243 0.000 1.415 105 G CA -0.090 44.570 45.100 -0.733 0.000 0.871 105 G HN 0.295 nan 8.290 nan 0.000 0.543 106 S N -0.951 114.622 115.700 -0.211 0.000 2.387 106 S HA -0.195 4.274 4.470 -0.001 0.000 0.230 106 S C 1.607 175.976 174.600 -0.384 0.000 1.035 106 S CA 2.422 60.424 58.200 -0.331 0.000 1.014 106 S CB -0.276 62.622 63.200 -0.503 0.000 0.836 106 S HN 0.706 nan 8.310 nan 0.000 0.466 107 Y N 1.737 121.983 120.300 -0.090 0.000 2.532 107 Y HA 0.474 5.024 4.550 -0.001 0.000 0.283 107 Y C 1.487 177.386 175.900 -0.003 0.000 1.181 107 Y CA -0.429 57.639 58.100 -0.052 0.000 1.256 107 Y CB -0.450 37.958 38.460 -0.086 0.000 1.112 107 Y HN 0.307 nan 8.280 nan 0.000 0.521 108 G N 1.351 110.215 108.800 0.107 0.000 2.370 108 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.295 108 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.295 108 G C -0.503 174.501 174.900 0.174 0.000 1.045 108 G CA -0.393 44.767 45.100 0.100 0.000 1.199 108 G HN 0.329 nan 8.290 nan 0.000 0.513 109 F N 2.105 122.047 119.950 -0.013 0.000 2.421 109 F HA 0.672 5.198 4.527 -0.001 0.000 0.358 109 F C 0.910 176.724 175.800 0.023 0.000 1.115 109 F CA -0.789 57.213 58.000 0.003 0.000 1.160 109 F CB 0.490 39.467 39.000 -0.038 0.000 1.123 109 F HN 0.394 nan 8.300 nan 0.000 0.508 110 R N 4.651 124.908 120.500 -0.406 0.000 3.018 110 R HA 0.746 5.085 4.340 -0.001 0.000 0.243 110 R C -1.484 174.495 176.300 -0.534 0.000 1.315 110 R CA -1.238 54.644 56.100 -0.364 0.000 1.039 110 R CB 1.787 31.966 30.300 -0.202 0.000 1.315 110 R HN 0.541 nan 8.270 nan 0.000 0.492 111 L N -0.207 120.777 121.223 -0.398 0.000 2.370 111 L HA 0.663 5.003 4.340 -0.001 0.000 0.266 111 L C -0.173 176.322 176.870 -0.625 0.000 1.002 111 L CA -0.898 53.641 54.840 -0.503 0.000 0.818 111 L CB 2.396 44.143 42.059 -0.520 0.000 1.325 111 L HN 0.761 nan 8.230 nan 0.000 0.418 112 G N 1.424 109.847 108.800 -0.629 0.000 2.513 112 G HA2 0.745 4.704 3.960 -0.001 0.000 0.317 112 G HA3 0.745 4.704 3.960 -0.001 0.000 0.317 112 G C -1.472 172.854 174.900 -0.957 0.000 1.277 112 G CA -0.229 44.505 45.100 -0.609 0.000 0.955 112 G HN 0.261 nan 8.290 nan 0.000 0.484 113 F N 0.350 120.132 119.950 -0.279 0.000 2.577 113 F HA 0.609 5.136 4.527 -0.001 0.000 0.318 113 F C -0.283 175.423 175.800 -0.156 0.000 1.065 113 F CA -1.178 56.652 58.000 -0.284 0.000 0.929 113 F CB 1.939 40.581 39.000 -0.597 0.000 1.237 113 F HN 0.158 nan 8.300 nan 0.000 0.468 114 L N 2.226 123.508 121.223 0.098 0.000 2.375 114 L HA 0.346 4.685 4.340 -0.001 0.000 0.271 114 L C 0.169 177.081 176.870 0.070 0.000 1.107 114 L CA -0.604 54.234 54.840 -0.004 0.000 0.806 114 L CB 0.040 42.120 42.059 0.035 0.000 1.146 114 L HN 0.421 nan 8.230 nan 0.000 0.447 115 H N 1.510 120.651 119.070 0.118 0.000 3.034 115 H HA 0.070 4.626 4.556 -0.001 0.000 0.324 115 H C 0.261 175.641 175.328 0.086 0.000 1.015 115 H CA 0.255 56.362 56.048 0.098 0.000 1.429 115 H CB 0.750 30.553 29.762 0.069 0.000 1.429 115 H HN 0.607 nan 8.280 nan 0.000 0.585 116 S N 0.968 116.784 115.700 0.194 0.000 2.617 116 S HA 0.286 4.755 4.470 -0.001 0.000 0.278 116 S C 0.810 175.455 174.600 0.074 0.000 1.082 116 S CA 0.271 58.545 58.200 0.122 0.000 1.228 116 S CB 0.803 64.076 63.200 0.120 0.000 1.130 116 S HN 1.195 nan 8.310 nan 0.000 0.621 117 G N 1.678 110.513 108.800 0.057 0.000 2.782 117 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.228 117 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.228 117 G C 0.025 174.916 174.900 -0.016 0.000 1.372 117 G CA 0.047 45.156 45.100 0.014 0.000 0.862 117 G HN 0.782 nan 8.290 nan 0.000 0.547 118 T N -2.930 111.603 114.554 -0.036 0.000 3.355 118 T HA 0.673 5.023 4.350 -0.001 0.000 0.276 118 T C 0.751 175.424 174.700 -0.044 0.000 1.003 118 T CA 1.148 63.208 62.100 -0.067 0.000 0.943 118 T CB 0.704 69.507 68.868 -0.108 0.000 1.158 118 T HN 2.201 nan 8.240 nan 0.000 0.513 119 A N 2.237 125.045 122.820 -0.021 0.000 2.752 119 A HA 0.271 4.591 4.320 -0.001 0.000 0.292 119 A C 1.786 179.365 177.584 -0.009 0.000 1.597 119 A CA 0.170 52.201 52.037 -0.010 0.000 1.241 119 A CB -0.616 18.385 19.000 0.002 0.000 1.061 119 A HN 0.764 nan 8.150 nan 0.000 0.576 120 K N 1.318 121.708 120.400 -0.016 0.000 2.908 120 K HA -0.333 3.987 4.320 -0.001 0.000 0.198 120 K C 1.575 178.179 176.600 0.006 0.000 0.946 120 K CA 2.565 58.847 56.287 -0.009 0.000 0.809 120 K CB -0.340 32.156 32.500 -0.006 0.000 1.398 120 K HN 0.556 nan 8.250 nan 0.000 0.533 121 S N -0.109 115.597 115.700 0.010 0.000 2.496 121 S HA 0.046 4.516 4.470 -0.001 0.000 0.224 121 S C 0.091 174.707 174.600 0.027 0.000 0.996 121 S CA 0.395 58.607 58.200 0.019 0.000 0.927 121 S CB 0.017 63.227 63.200 0.017 0.000 0.774 121 S HN 0.307 nan 8.310 nan 0.000 0.524 122 V N 2.182 122.112 119.914 0.027 0.000 2.752 122 V HA -0.046 4.073 4.120 -0.001 0.000 0.306 122 V C 1.628 177.754 176.094 0.052 0.000 1.099 122 V CA 0.358 62.680 62.300 0.038 0.000 1.240 122 V CB -0.384 31.463 31.823 0.040 0.000 0.887 122 V HN 0.223 nan 8.190 nan 0.000 0.499 123 T N 2.026 116.612 114.554 0.053 0.000 2.720 123 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 123 T C 0.564 175.316 174.700 0.086 0.000 1.037 123 T CA 2.051 64.188 62.100 0.062 0.000 1.144 123 T CB -0.124 68.772 68.868 0.048 0.000 0.864 123 T HN 0.999 nan 8.240 nan 0.000 0.444 124 C N 0.630 119.988 119.300 0.096 0.000 3.146 124 C HA 0.596 5.055 4.460 -0.001 0.000 0.405 124 C C -0.859 174.212 174.990 0.134 0.000 1.012 124 C CA -0.629 58.466 59.018 0.128 0.000 1.217 124 C CB 1.043 28.867 27.740 0.140 0.000 1.599 124 C HN 0.327 nan 8.230 nan 0.000 0.567 125 T N 3.923 118.576 114.554 0.164 0.000 2.956 125 T HA 0.614 4.963 4.350 -0.001 0.000 0.312 125 T C -1.920 172.918 174.700 0.231 0.000 1.151 125 T CA -0.188 62.008 62.100 0.160 0.000 1.024 125 T CB 1.418 70.329 68.868 0.071 0.000 1.140 125 T HN 0.865 nan 8.240 nan 0.000 0.473 126 Y N 2.613 122.954 120.300 0.069 0.000 2.387 126 Y HA 0.680 5.229 4.550 -0.001 0.000 0.336 126 Y C -0.086 175.850 175.900 0.059 0.000 1.067 126 Y CA -0.604 57.507 58.100 0.019 0.000 1.114 126 Y CB 1.978 40.384 38.460 -0.090 0.000 1.208 126 Y HN 0.565 nan 8.280 nan 0.000 0.458 127 S N 7.572 122.797 115.700 -0.791 0.000 2.461 127 S HA 0.348 4.818 4.470 -0.001 0.000 0.322 127 S C -2.075 172.043 174.600 -0.804 0.000 1.063 127 S CA -1.801 56.082 58.200 -0.529 0.000 1.120 127 S CB 0.869 63.962 63.200 -0.178 0.000 0.968 127 S HN 0.622 nan 8.310 nan 0.000 0.467 128 P HA -0.002 nan 4.420 nan 0.000 0.217 128 P C 1.310 178.609 177.300 -0.002 0.000 1.150 128 P CA 0.898 64.028 63.100 0.049 0.000 0.832 128 P CB 0.133 31.948 31.700 0.192 0.000 0.787 129 A N -0.549 122.247 122.820 -0.039 0.000 1.877 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 129 A C 1.925 179.498 177.584 -0.018 0.000 1.186 129 A CA 1.568 53.596 52.037 -0.014 0.000 0.620 129 A CB -1.533 17.455 19.000 -0.019 0.000 0.822 129 A HN 0.092 nan 8.150 nan 0.000 0.443 130 L N -0.734 120.453 121.223 -0.060 0.000 2.558 130 L HA 0.120 4.459 4.340 -0.001 0.000 0.225 130 L C 0.661 177.509 176.870 -0.036 0.000 1.128 130 L CA 0.637 55.461 54.840 -0.026 0.000 0.868 130 L CB -1.501 40.577 42.059 0.031 0.000 1.006 130 L HN 0.640 nan 8.230 nan 0.000 0.454 131 N N 1.381 120.038 118.700 -0.073 0.000 2.669 131 N HA -0.284 4.456 4.740 -0.001 0.000 0.266 131 N C -0.088 175.448 175.510 0.044 0.000 1.024 131 N CA 0.803 53.893 53.050 0.066 0.000 0.766 131 N CB -0.639 37.978 38.487 0.216 0.000 0.898 131 N HN 0.500 nan 8.380 nan 0.000 0.548 132 K N 0.977 121.236 120.400 -0.236 0.000 2.543 132 K HA 0.341 4.661 4.320 -0.001 0.000 0.255 132 K C -1.035 175.489 176.600 -0.128 0.000 0.934 132 K CA -0.772 55.441 56.287 -0.123 0.000 0.810 132 K CB 0.931 33.286 32.500 -0.241 0.000 1.315 132 K HN 0.242 nan 8.250 nan 0.000 0.433 133 M N 4.697 124.304 119.600 0.011 0.000 2.188 133 M HA 0.401 4.881 4.480 -0.001 0.000 0.357 133 M C -1.581 174.666 176.300 -0.088 0.000 1.204 133 M CA -0.568 54.783 55.300 0.085 0.000 1.095 133 M CB 0.433 33.114 32.600 0.135 0.000 1.604 133 M HN 0.542 nan 8.290 nan 0.000 0.464 134 F N 5.347 125.280 119.950 -0.028 0.000 2.347 134 F HA 0.458 4.984 4.527 -0.001 0.000 0.366 134 F C 0.288 176.087 175.800 -0.001 0.000 1.107 134 F CA -0.902 57.079 58.000 -0.032 0.000 1.058 134 F CB 0.581 39.561 39.000 -0.033 0.000 1.236 134 F HN 0.681 nan 8.300 nan 0.000 0.456 135 C N 1.116 120.485 119.300 0.115 0.000 3.235 135 C HA 0.827 5.287 4.460 -0.001 0.000 0.351 135 C C -0.527 174.517 174.990 0.090 0.000 1.520 135 C CA -0.829 58.257 59.018 0.114 0.000 1.474 135 C CB 1.554 29.368 27.740 0.124 0.000 2.019 135 C HN 0.780 nan 8.230 nan 0.000 0.446 136 Q N -0.105 119.756 119.800 0.102 0.000 2.306 136 Q HA 0.547 4.887 4.340 -0.001 0.000 0.269 136 Q C -1.028 175.028 176.000 0.095 0.000 1.053 136 Q CA -0.784 55.069 55.803 0.085 0.000 0.879 136 Q CB 1.955 30.737 28.738 0.073 0.000 1.344 136 Q HN 0.757 nan 8.270 nan 0.000 0.464 137 L N 1.590 122.854 121.223 0.067 0.000 2.500 137 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 137 L C 0.236 177.128 176.870 0.036 0.000 1.149 137 L CA 0.823 55.691 54.840 0.046 0.000 0.897 137 L CB 0.084 42.142 42.059 -0.002 0.000 1.178 137 L HN 1.018 nan 8.230 nan 0.000 0.473 138 A N 3.079 125.932 122.820 0.054 0.000 3.153 138 A HA -0.188 4.131 4.320 -0.001 0.000 0.265 138 A C 0.336 177.951 177.584 0.052 0.000 1.212 138 A CA 1.150 53.210 52.037 0.038 0.000 1.018 138 A CB -1.652 17.343 19.000 -0.008 0.000 1.130 138 A HN 0.619 nan 8.150 nan 0.000 0.873 139 K N 0.976 121.422 120.400 0.076 0.000 2.143 139 K HA 0.463 4.782 4.320 -0.001 0.000 0.272 139 K C 0.194 176.845 176.600 0.084 0.000 1.001 139 K CA -0.155 56.170 56.287 0.063 0.000 0.915 139 K CB 0.550 33.087 32.500 0.063 0.000 1.047 139 K HN 0.313 nan 8.250 nan 0.000 0.458 140 T N 1.893 116.464 114.554 0.028 0.000 2.831 140 T HA 0.002 4.352 4.350 -0.001 0.000 0.291 140 T C 0.019 174.757 174.700 0.063 0.000 0.981 140 T CA 0.197 62.291 62.100 -0.011 0.000 1.174 140 T CB -0.380 68.371 68.868 -0.195 0.000 0.929 140 T HN 0.427 nan 8.240 nan 0.000 0.532 141 C N 8.277 127.678 119.300 0.167 0.000 2.294 141 C HA 0.425 4.885 4.460 -0.001 0.000 0.319 141 C C -2.207 172.959 174.990 0.292 0.000 1.164 141 C CA -1.736 57.444 59.018 0.270 0.000 1.497 141 C CB 0.095 28.101 27.740 0.444 0.000 2.061 141 C HN 0.624 nan 8.230 nan 0.000 0.438 142 P HA 0.412 nan 4.420 nan 0.000 0.292 142 P C -0.691 176.731 177.300 0.204 0.000 1.287 142 P CA -0.125 63.132 63.100 0.262 0.000 0.800 142 P CB 1.206 33.039 31.700 0.221 0.000 0.945 143 V N 4.659 124.663 119.914 0.150 0.000 2.495 143 V HA 0.264 4.383 4.120 -0.001 0.000 0.298 143 V C 0.161 176.212 176.094 -0.073 0.000 1.031 143 V CA -0.503 61.853 62.300 0.094 0.000 0.871 143 V CB 1.640 33.660 31.823 0.327 0.000 0.988 143 V HN 0.452 nan 8.190 nan 0.000 0.432 144 Q N 4.058 123.731 119.800 -0.212 0.000 2.349 144 Q HA 0.385 4.725 4.340 -0.001 0.000 0.254 144 Q C -0.987 174.888 176.000 -0.208 0.000 0.980 144 Q CA -0.741 54.920 55.803 -0.235 0.000 0.924 144 Q CB 1.411 30.039 28.738 -0.184 0.000 1.209 144 Q HN 0.454 nan 8.270 nan 0.000 0.445 145 L N 3.707 124.827 121.223 -0.173 0.000 2.404 145 L HA 0.161 4.501 4.340 -0.001 0.000 0.277 145 L C -0.928 175.893 176.870 -0.082 0.000 1.184 145 L CA 0.313 55.138 54.840 -0.026 0.000 1.013 145 L CB -0.518 41.627 42.059 0.143 0.000 1.318 145 L HN 0.529 nan 8.230 nan 0.000 0.435 146 W N 2.915 124.130 121.300 -0.142 0.000 2.315 146 W HA 0.588 5.248 4.660 -0.001 0.000 0.316 146 W C -0.086 176.418 176.519 -0.026 0.000 1.211 146 W CA -0.191 57.093 57.345 -0.102 0.000 1.201 146 W CB 1.331 30.682 29.460 -0.181 0.000 1.184 146 W HN 0.047 nan 8.180 nan 0.000 0.544 147 V N 3.319 123.433 119.914 0.334 0.000 3.078 147 V HA 0.161 4.281 4.120 -0.001 0.000 0.311 147 V C -0.093 176.136 176.094 0.226 0.000 1.138 147 V CA -0.548 61.905 62.300 0.255 0.000 1.007 147 V CB 2.362 34.306 31.823 0.203 0.000 1.045 147 V HN 0.491 nan 8.190 nan 0.000 0.432 148 D N 0.713 121.220 120.400 0.179 0.000 2.201 148 D HA 0.149 4.789 4.640 -0.001 0.000 0.209 148 D C 0.270 176.647 176.300 0.129 0.000 0.961 148 D CA 1.039 55.120 54.000 0.134 0.000 0.861 148 D CB 0.521 41.377 40.800 0.093 0.000 0.997 148 D HN 0.598 nan 8.370 nan 0.000 0.486 149 S N -1.156 114.640 115.700 0.160 0.000 2.533 149 S HA 0.316 4.786 4.470 -0.001 0.000 0.271 149 S C -0.665 174.061 174.600 0.210 0.000 1.143 149 S CA -0.908 57.389 58.200 0.163 0.000 0.891 149 S CB 1.981 65.264 63.200 0.138 0.000 1.105 149 S HN -0.165 nan 8.310 nan 0.000 0.468 150 T N 4.338 118.977 114.554 0.140 0.000 2.761 150 T HA 0.247 4.596 4.350 -0.001 0.000 0.287 150 T C -2.208 172.465 174.700 -0.045 0.000 0.931 150 T CA -0.267 61.869 62.100 0.059 0.000 1.164 150 T CB -0.581 68.339 68.868 0.087 0.000 0.876 150 T HN 0.332 nan 8.240 nan 0.000 0.534 151 P HA 0.087 nan 4.420 nan 0.000 0.266 151 P C -2.329 174.808 177.300 -0.272 0.000 1.193 151 P CA -1.155 61.499 63.100 -0.743 0.000 0.770 151 P CB -0.278 30.789 31.700 -1.054 0.000 0.836 152 P HA 0.067 nan 4.420 nan 0.000 0.260 152 P C -2.319 174.955 177.300 -0.043 0.000 1.207 152 P CA -0.948 62.121 63.100 -0.051 0.000 0.780 152 P CB -0.823 30.864 31.700 -0.023 0.000 0.789 153 P HA -0.140 nan 4.420 nan 0.000 0.261 153 P C 1.204 178.502 177.300 -0.003 0.000 1.140 153 P CA 1.967 65.075 63.100 0.013 0.000 0.757 153 P CB -0.291 31.416 31.700 0.011 0.000 0.735 154 G N 1.464 110.264 108.800 -0.000 0.000 2.316 154 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.203 154 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.203 154 G C 0.275 175.164 174.900 -0.019 0.000 0.999 154 G CA -0.078 45.016 45.100 -0.011 0.000 0.649 154 G HN 0.612 nan 8.290 nan 0.000 0.489 155 T N 3.707 118.243 114.554 -0.030 0.000 2.902 155 T HA 0.475 4.824 4.350 -0.001 0.000 0.301 155 T C 0.671 175.362 174.700 -0.015 0.000 1.012 155 T CA 0.233 62.293 62.100 -0.068 0.000 1.151 155 T CB 0.745 69.500 68.868 -0.187 0.000 0.946 155 T HN 0.341 nan 8.240 nan 0.000 0.542 156 R N 1.831 122.310 120.500 -0.036 0.000 2.758 156 R HA 0.678 5.018 4.340 -0.001 0.000 0.265 156 R C -1.040 175.250 176.300 -0.017 0.000 1.016 156 R CA -0.815 55.276 56.100 -0.014 0.000 1.040 156 R CB 1.568 31.857 30.300 -0.018 0.000 1.152 156 R HN 0.342 nan 8.270 nan 0.000 0.503 157 V N 2.188 122.112 119.914 0.017 0.000 2.419 157 V HA 0.349 4.468 4.120 -0.001 0.000 0.287 157 V C 0.023 176.168 176.094 0.085 0.000 1.017 157 V CA -0.742 61.590 62.300 0.052 0.000 0.844 157 V CB 1.547 33.438 31.823 0.113 0.000 1.011 157 V HN 0.591 nan 8.190 nan 0.000 0.429 158 R N 3.042 123.587 120.500 0.076 0.000 2.486 158 R HA 0.845 5.184 4.340 -0.001 0.000 0.286 158 R C -0.370 175.994 176.300 0.107 0.000 0.999 158 R CA -0.186 55.959 56.100 0.077 0.000 0.993 158 R CB 1.623 31.947 30.300 0.040 0.000 1.084 158 R HN 0.801 nan 8.270 nan 0.000 0.487 159 A N 4.397 127.250 122.820 0.055 0.000 2.414 159 A HA 0.652 4.971 4.320 -0.001 0.000 0.306 159 A C -1.155 176.393 177.584 -0.059 0.000 1.054 159 A CA -0.764 51.238 52.037 -0.058 0.000 0.724 159 A CB 1.657 20.470 19.000 -0.311 0.000 1.267 159 A HN 0.793 nan 8.150 nan 0.000 0.418 160 M N 2.418 121.969 119.600 -0.082 0.000 2.294 160 M HA 0.622 5.101 4.480 -0.001 0.000 0.280 160 M C -1.283 174.952 176.300 -0.108 0.000 1.085 160 M CA -0.336 54.922 55.300 -0.071 0.000 0.969 160 M CB 1.689 34.266 32.600 -0.039 0.000 1.770 160 M HN 1.117 nan 8.290 nan 0.000 0.485 161 A N 5.205 127.950 122.820 -0.125 0.000 2.303 161 A HA 0.886 5.206 4.320 -0.001 0.000 0.317 161 A C -0.712 176.747 177.584 -0.209 0.000 1.149 161 A CA -0.716 51.223 52.037 -0.165 0.000 0.822 161 A CB 0.517 19.431 19.000 -0.145 0.000 1.131 161 A HN 0.946 nan 8.150 nan 0.000 0.493 162 I N -2.003 118.435 120.570 -0.219 0.000 2.934 162 I HA 0.662 4.832 4.170 -0.001 0.000 0.306 162 I C -1.175 174.793 176.117 -0.248 0.000 1.110 162 I CA -1.169 60.005 61.300 -0.210 0.000 1.019 162 I CB 1.464 39.415 38.000 -0.083 0.000 1.227 162 I HN 0.559 nan 8.210 nan 0.000 0.434 163 Y N 1.993 122.283 120.300 -0.017 0.000 2.379 163 Y HA 0.199 4.749 4.550 -0.000 0.000 0.337 163 Y C 1.439 177.340 175.900 0.001 0.000 1.238 163 Y CA 0.017 58.114 58.100 -0.005 0.000 1.405 163 Y CB 0.826 39.310 38.460 0.041 0.000 1.310 163 Y HN 0.645 nan 8.280 nan 0.000 0.569 164 K N 0.874 121.379 120.400 0.175 0.000 2.067 164 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 164 K C -0.160 176.500 176.600 0.099 0.000 1.048 164 K CA 0.642 56.982 56.287 0.088 0.000 0.954 164 K CB 0.099 32.625 32.500 0.044 0.000 0.737 164 K HN 0.733 nan 8.250 nan 0.000 0.444 165 Q N 0.876 120.756 119.800 0.133 0.000 2.337 165 Q HA -0.006 4.333 4.340 -0.001 0.000 0.270 165 Q C 0.973 177.016 176.000 0.072 0.000 1.002 165 Q CA 0.107 55.971 55.803 0.100 0.000 0.888 165 Q CB 1.468 30.294 28.738 0.146 0.000 1.222 165 Q HN 0.330 nan 8.270 nan 0.000 0.400 166 S N 1.623 117.334 115.700 0.019 0.000 2.442 166 S HA -0.214 4.256 4.470 -0.001 0.000 0.236 166 S C 1.273 175.835 174.600 -0.065 0.000 1.007 166 S CA 0.902 59.098 58.200 -0.006 0.000 0.965 166 S CB 0.058 63.250 63.200 -0.012 0.000 0.773 166 S HN 0.541 nan 8.310 nan 0.000 0.504 167 Q N 0.409 120.113 119.800 -0.160 0.000 2.472 167 Q HA 0.139 4.479 4.340 -0.001 0.000 0.208 167 Q C 1.092 176.748 176.000 -0.573 0.000 0.958 167 Q CA 0.947 56.538 55.803 -0.353 0.000 0.932 167 Q CB -0.208 28.274 28.738 -0.426 0.000 1.007 167 Q HN 0.784 nan 8.270 nan 0.000 0.508 168 H N -2.405 116.640 119.070 -0.043 0.000 3.170 168 H HA 0.240 4.796 4.556 -0.001 0.000 0.264 168 H C 1.189 176.566 175.328 0.081 0.000 1.113 168 H CA -0.080 55.922 56.048 -0.076 0.000 1.194 168 H CB 0.211 29.789 29.762 -0.307 0.000 1.553 168 H HN 0.199 nan 8.280 nan 0.000 0.538 169 M N 1.489 121.184 119.600 0.159 0.000 2.202 169 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 169 M C 2.143 178.519 176.300 0.127 0.000 1.063 169 M CA 1.963 57.356 55.300 0.156 0.000 1.097 169 M CB 0.012 32.662 32.600 0.082 0.000 1.382 169 M HN 0.206 nan 8.290 nan 0.000 0.413 170 T N -2.389 112.217 114.554 0.087 0.000 3.160 170 T HA -0.005 4.345 4.350 -0.001 0.000 0.257 170 T C 0.507 175.264 174.700 0.095 0.000 1.147 170 T CA 0.071 62.214 62.100 0.070 0.000 1.064 170 T CB -0.324 68.567 68.868 0.038 0.000 0.949 170 T HN 0.488 nan 8.240 nan 0.000 0.526 171 E N 1.313 121.606 120.200 0.155 0.000 2.227 171 E HA 0.397 4.747 4.350 -0.001 0.000 0.282 171 E C -0.725 176.005 176.600 0.217 0.000 1.015 171 E CA -0.769 55.736 56.400 0.174 0.000 0.823 171 E CB 1.425 31.224 29.700 0.165 0.000 1.081 171 E HN 0.087 nan 8.360 nan 0.000 0.396 172 V N 4.565 124.542 119.914 0.106 0.000 2.599 172 V HA -0.029 4.091 4.120 -0.001 0.000 0.300 172 V C 0.234 176.319 176.094 -0.014 0.000 1.034 172 V CA -0.168 62.128 62.300 -0.006 0.000 1.115 172 V CB 1.019 32.798 31.823 -0.073 0.000 0.934 172 V HN 0.486 nan 8.190 nan 0.000 0.485 173 V N 7.772 127.562 119.914 -0.206 0.000 2.508 173 V HA 0.451 4.571 4.120 -0.001 0.000 0.281 173 V C 0.481 176.445 176.094 -0.216 0.000 1.041 173 V CA -0.000 62.107 62.300 -0.322 0.000 1.016 173 V CB 0.516 32.011 31.823 -0.546 0.000 0.984 173 V HN 1.075 nan 8.190 nan 0.000 0.478 174 R N 4.243 124.708 120.500 -0.058 0.000 2.747 174 R HA 0.599 4.939 4.340 -0.001 0.000 0.272 174 R C -1.025 175.338 176.300 0.106 0.000 1.032 174 R CA -1.166 54.957 56.100 0.038 0.000 0.896 174 R CB 1.671 31.991 30.300 0.033 0.000 1.253 174 R HN 0.439 nan 8.270 nan 0.000 0.461 175 R N 0.430 121.017 120.500 0.146 0.000 2.490 175 R HA 0.230 4.570 4.340 -0.001 0.000 0.278 175 R C 0.351 176.724 176.300 0.123 0.000 1.069 175 R CA -0.171 56.011 56.100 0.136 0.000 1.080 175 R CB 0.699 31.078 30.300 0.133 0.000 1.030 175 R HN 0.775 nan 8.270 nan 0.000 0.491 176 C N 2.075 121.455 119.300 0.134 0.000 2.703 176 C HA 0.154 4.613 4.460 -0.001 0.000 0.411 176 C C -1.175 173.860 174.990 0.074 0.000 1.290 176 C CA -1.480 57.598 59.018 0.100 0.000 2.054 176 C CB 0.394 28.195 27.740 0.102 0.000 2.732 176 C HN 0.644 nan 8.230 nan 0.000 0.650 177 P HA -0.163 nan 4.420 nan 0.000 0.217 177 P C 1.430 178.767 177.300 0.062 0.000 1.148 177 P CA 2.140 65.272 63.100 0.053 0.000 0.828 177 P CB -0.237 31.489 31.700 0.044 0.000 0.783 178 H N -1.086 117.941 119.070 -0.071 0.000 2.307 178 H HA -0.096 4.459 4.556 -0.001 0.000 0.303 178 H C 1.848 177.106 175.328 -0.117 0.000 1.073 178 H CA 1.923 57.893 56.048 -0.130 0.000 1.338 178 H CB -0.894 28.728 29.762 -0.233 0.000 1.389 178 H HN 0.234 nan 8.280 nan 0.000 0.503 179 H N -0.626 118.284 119.070 -0.267 0.000 2.428 179 H HA -0.025 4.530 4.556 -0.001 0.000 0.296 179 H C 2.187 177.422 175.328 -0.155 0.000 1.062 179 H CA 0.929 56.794 56.048 -0.305 0.000 1.350 179 H CB 0.173 29.850 29.762 -0.141 0.000 1.403 179 H HN 0.599 nan 8.280 nan 0.000 0.533 180 E N 1.563 121.782 120.200 0.033 0.000 2.171 180 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 180 E C 1.565 178.161 176.600 -0.007 0.000 0.997 180 E CA 1.173 57.589 56.400 0.026 0.000 0.810 180 E CB 0.100 29.826 29.700 0.044 0.000 0.738 180 E HN 0.395 nan 8.360 nan 0.000 0.467 181 R N -0.442 120.040 120.500 -0.030 0.000 2.393 181 R HA 0.129 4.468 4.340 -0.001 0.000 0.244 181 R C 1.464 177.745 176.300 -0.032 0.000 0.920 181 R CA 0.460 56.550 56.100 -0.016 0.000 1.076 181 R CB 0.260 30.572 30.300 0.020 0.000 1.119 181 R HN 0.379 nan 8.270 nan 0.000 0.524 182 C N -1.251 118.001 119.300 -0.080 0.000 2.559 182 C HA 0.329 4.788 4.460 -0.001 0.000 0.300 182 C C 0.687 175.664 174.990 -0.022 0.000 1.288 182 C CA -0.676 58.304 59.018 -0.063 0.000 1.699 182 C CB -0.727 26.924 27.740 -0.148 0.000 1.819 182 C HN 0.327 nan 8.230 nan 0.000 0.600 183 S N 2.034 117.721 115.700 -0.023 0.000 3.698 183 S HA -0.161 4.308 4.470 -0.001 0.000 0.338 183 S C 0.298 174.885 174.600 -0.021 0.000 1.089 183 S CA 1.250 59.438 58.200 -0.019 0.000 0.991 183 S CB -1.484 61.711 63.200 -0.008 0.000 0.909 183 S HN 1.017 nan 8.310 nan 0.000 0.485 184 D N -0.354 120.028 120.400 -0.029 0.000 2.368 184 D HA 0.271 4.911 4.640 -0.001 0.000 0.218 184 D C 0.370 176.643 176.300 -0.046 0.000 1.112 184 D CA -0.040 53.941 54.000 -0.030 0.000 0.834 184 D CB 0.096 40.879 40.800 -0.029 0.000 0.953 184 D HN 0.280 nan 8.370 nan 0.000 0.505 185 S N 0.904 116.569 115.700 -0.058 0.000 2.549 185 S HA 0.033 4.502 4.470 -0.001 0.000 0.286 185 S C 0.668 175.229 174.600 -0.064 0.000 1.314 185 S CA -0.251 57.898 58.200 -0.084 0.000 1.062 185 S CB 0.539 63.680 63.200 -0.099 0.000 0.865 185 S HN 0.338 nan 8.310 nan 0.000 0.498 186 D N 2.468 122.827 120.400 -0.068 0.000 2.325 186 D HA 0.193 4.832 4.640 -0.001 0.000 0.234 186 D C 1.216 177.494 176.300 -0.036 0.000 1.122 186 D CA 0.552 54.529 54.000 -0.038 0.000 0.850 186 D CB -0.641 40.150 40.800 -0.016 0.000 0.921 186 D HN 0.796 nan 8.370 nan 0.000 0.513 187 G N -0.119 108.647 108.800 -0.056 0.000 2.205 187 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.261 187 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.261 187 G C 0.756 175.626 174.900 -0.051 0.000 0.980 187 G CA 0.591 45.663 45.100 -0.048 0.000 0.632 187 G HN 0.442 nan 8.290 nan 0.000 0.533 188 L N -0.136 121.048 121.223 -0.065 0.000 2.519 188 L HA 0.614 4.954 4.340 -0.001 0.000 0.194 188 L C 1.912 178.618 176.870 -0.273 0.000 1.072 188 L CA 0.608 55.423 54.840 -0.041 0.000 0.845 188 L CB -0.204 41.922 42.059 0.111 0.000 1.138 188 L HN 0.350 nan 8.230 nan 0.000 0.487 189 A N 1.231 123.731 122.820 -0.532 0.000 2.409 189 A HA 0.412 4.732 4.320 -0.001 0.000 0.267 189 A C -2.347 174.813 177.584 -0.707 0.000 1.127 189 A CA -1.072 50.231 52.037 -1.224 0.000 0.795 189 A CB -0.492 17.964 19.000 -0.907 0.000 1.061 189 A HN -0.042 nan 8.150 nan 0.000 0.502 190 P HA 0.096 nan 4.420 nan 0.000 0.268 190 P C -1.791 175.335 177.300 -0.289 0.000 1.205 190 P CA -1.046 61.798 63.100 -0.426 0.000 0.771 190 P CB 0.317 31.748 31.700 -0.449 0.000 0.858 191 P HA -0.176 nan 4.420 nan 0.000 0.221 191 P C 0.719 178.002 177.300 -0.028 0.000 1.145 191 P CA 1.534 64.582 63.100 -0.087 0.000 0.795 191 P CB 0.037 31.703 31.700 -0.056 0.000 0.775 192 Q N -1.638 118.155 119.800 -0.011 0.000 2.378 192 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 192 Q C 0.947 177.012 176.000 0.107 0.000 0.954 192 Q CA 0.551 56.395 55.803 0.068 0.000 0.901 192 Q CB -0.808 27.993 28.738 0.105 0.000 0.981 192 Q HN 0.533 nan 8.270 nan 0.000 0.483 193 H N 0.685 119.656 119.070 -0.165 0.000 2.646 193 H HA 0.061 4.616 4.556 -0.001 0.000 0.325 193 H C 0.726 176.071 175.328 0.028 0.000 1.075 193 H CA -0.290 55.707 56.048 -0.085 0.000 1.421 193 H CB 1.339 31.012 29.762 -0.148 0.000 1.461 193 H HN 0.143 nan 8.280 nan 0.000 0.525 194 L N 4.615 125.931 121.223 0.153 0.000 2.072 194 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 194 L C 0.461 177.355 176.870 0.041 0.000 1.079 194 L CA 1.369 56.268 54.840 0.098 0.000 0.752 194 L CB 0.192 42.301 42.059 0.084 0.000 0.906 194 L HN 0.531 nan 8.230 nan 0.000 0.436 195 I N 1.117 121.701 120.570 0.024 0.000 2.336 195 I HA 0.230 4.400 4.170 -0.001 0.000 0.292 195 I C -0.107 176.102 176.117 0.155 0.000 0.991 195 I CA -0.279 60.963 61.300 -0.097 0.000 1.227 195 I CB 1.279 39.147 38.000 -0.221 0.000 1.366 195 I HN 0.081 nan 8.210 nan 0.000 0.466 196 R N 4.581 125.153 120.500 0.119 0.000 2.711 196 R HA 0.669 5.008 4.340 -0.001 0.000 0.284 196 R C -1.195 175.265 176.300 0.267 0.000 0.968 196 R CA -0.946 55.331 56.100 0.294 0.000 0.924 196 R CB 2.742 33.154 30.300 0.187 0.000 1.162 196 R HN 0.324 nan 8.270 nan 0.000 0.465 197 V N 2.159 122.213 119.914 0.235 0.000 2.407 197 V HA 0.161 4.280 4.120 -0.001 0.000 0.278 197 V C 0.302 176.446 176.094 0.083 0.000 1.037 197 V CA -0.439 61.921 62.300 0.100 0.000 0.900 197 V CB 1.245 33.049 31.823 -0.032 0.000 0.983 197 V HN 0.711 nan 8.190 nan 0.000 0.459 198 E N 3.526 123.766 120.200 0.066 0.000 2.266 198 E HA 0.484 4.834 4.350 -0.001 0.000 0.277 198 E C 0.830 177.464 176.600 0.055 0.000 1.018 198 E CA 0.175 56.620 56.400 0.075 0.000 0.840 198 E CB 1.202 30.957 29.700 0.091 0.000 1.082 198 E HN 1.026 nan 8.360 nan 0.000 0.395 199 G N 3.945 112.772 108.800 0.044 0.000 2.372 199 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.297 199 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.297 199 G C -0.466 174.424 174.900 -0.017 0.000 1.005 199 G CA 0.806 45.920 45.100 0.023 0.000 1.173 199 G HN 0.560 nan 8.290 nan 0.000 0.511 200 N N -0.256 118.431 118.700 -0.020 0.000 2.600 200 N HA 0.160 4.899 4.740 -0.001 0.000 0.272 200 N C 0.664 176.158 175.510 -0.027 0.000 1.095 200 N CA -0.855 52.169 53.050 -0.044 0.000 0.993 200 N CB 0.878 39.316 38.487 -0.081 0.000 1.603 200 N HN -0.038 nan 8.380 nan 0.000 0.526 201 L N 2.402 123.608 121.223 -0.028 0.000 2.341 201 L HA 0.174 4.513 4.340 -0.001 0.000 0.214 201 L C 1.380 178.238 176.870 -0.020 0.000 1.115 201 L CA 0.797 55.628 54.840 -0.016 0.000 0.820 201 L CB 0.056 42.104 42.059 -0.018 0.000 0.944 201 L HN 0.500 nan 8.230 nan 0.000 0.452 202 R N -0.768 119.710 120.500 -0.037 0.000 2.391 202 R HA 0.086 4.425 4.340 -0.001 0.000 0.249 202 R C 0.283 176.549 176.300 -0.056 0.000 0.957 202 R CA -0.263 55.812 56.100 -0.041 0.000 1.093 202 R CB 0.303 30.576 30.300 -0.046 0.000 1.156 202 R HN -0.013 nan 8.270 nan 0.000 0.526 203 V N 1.756 121.631 119.914 -0.065 0.000 2.540 203 V HA -0.022 4.097 4.120 -0.001 0.000 0.297 203 V C -0.302 175.700 176.094 -0.153 0.000 1.024 203 V CA 0.391 62.609 62.300 -0.136 0.000 1.105 203 V CB 0.782 32.520 31.823 -0.142 0.000 0.938 203 V HN 0.279 nan 8.190 nan 0.000 0.482 204 E N 5.524 125.596 120.200 -0.215 0.000 2.183 204 E HA 0.482 4.831 4.350 -0.001 0.000 0.271 204 E C -1.731 174.685 176.600 -0.307 0.000 0.919 204 E CA -0.395 55.911 56.400 -0.157 0.000 0.781 204 E CB 1.954 31.615 29.700 -0.064 0.000 1.140 204 E HN 0.726 nan 8.360 nan 0.000 0.402 205 Y N 2.036 122.317 120.300 -0.032 0.000 2.335 205 Y HA 0.422 4.972 4.550 -0.001 0.000 0.338 205 Y C -0.403 175.507 175.900 0.017 0.000 0.977 205 Y CA -0.689 57.381 58.100 -0.050 0.000 1.114 205 Y CB 0.902 39.169 38.460 -0.322 0.000 1.182 205 Y HN 0.250 nan 8.280 nan 0.000 0.463 206 L N 3.806 125.196 121.223 0.279 0.000 2.362 206 L HA 0.535 4.875 4.340 -0.001 0.000 0.271 206 L C -1.105 175.948 176.870 0.305 0.000 1.002 206 L CA -1.000 53.968 54.840 0.213 0.000 0.818 206 L CB 1.877 44.007 42.059 0.118 0.000 1.298 206 L HN 0.486 nan 8.230 nan 0.000 0.420 207 D N 1.532 122.077 120.400 0.241 0.000 2.349 207 D HA 0.146 4.785 4.640 -0.001 0.000 0.232 207 D C -0.555 175.830 176.300 0.142 0.000 1.071 207 D CA -0.289 53.870 54.000 0.266 0.000 0.832 207 D CB 1.848 42.816 40.800 0.281 0.000 1.086 207 D HN 0.394 nan 8.370 nan 0.000 0.504 208 D N 1.481 121.938 120.400 0.096 0.000 2.443 208 D HA -0.029 4.611 4.640 -0.001 0.000 0.239 208 D C 1.153 177.376 176.300 -0.127 0.000 1.136 208 D CA -0.017 53.978 54.000 -0.009 0.000 0.879 208 D CB 1.168 41.953 40.800 -0.025 0.000 1.195 208 D HN 0.263 nan 8.370 nan 0.000 0.443 209 R N 2.680 123.096 120.500 -0.140 0.000 2.075 209 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 209 R C 1.405 177.469 176.300 -0.394 0.000 1.126 209 R CA 1.692 57.675 56.100 -0.196 0.000 0.963 209 R CB 0.163 30.398 30.300 -0.107 0.000 0.858 209 R HN 0.509 nan 8.270 nan 0.000 0.435 210 N N -1.473 117.020 118.700 -0.345 0.000 2.324 210 N HA -0.090 4.650 4.740 -0.001 0.000 0.192 210 N C 1.631 176.819 175.510 -0.538 0.000 1.046 210 N CA 1.554 54.365 53.050 -0.398 0.000 0.898 210 N CB -0.196 38.181 38.487 -0.184 0.000 1.079 210 N HN 0.174 nan 8.380 nan 0.000 0.456 211 T N -1.834 112.565 114.554 -0.259 0.000 2.929 211 T HA -0.108 4.242 4.350 -0.001 0.000 0.271 211 T C 0.378 175.115 174.700 0.063 0.000 1.085 211 T CA 0.823 62.877 62.100 -0.076 0.000 1.125 211 T CB -0.616 68.237 68.868 -0.023 0.000 0.874 211 T HN 0.305 nan 8.240 nan 0.000 0.494 212 F N 0.064 120.020 119.950 0.010 0.000 2.840 212 F HA -0.179 4.348 4.527 -0.001 0.000 0.310 212 F C 0.732 176.519 175.800 -0.021 0.000 0.688 212 F CA 0.146 58.157 58.000 0.018 0.000 1.286 212 F CB -2.202 36.805 39.000 0.011 0.000 1.612 212 F HN 0.250 nan 8.300 nan 0.000 0.335 213 R N 0.122 120.664 120.500 0.071 0.000 2.582 213 R HA 0.449 4.789 4.340 -0.001 0.000 0.271 213 R C 0.101 176.422 176.300 0.036 0.000 1.078 213 R CA -0.464 55.607 56.100 -0.048 0.000 1.127 213 R CB 0.451 30.719 30.300 -0.052 0.000 1.038 213 R HN 0.359 nan 8.270 nan 0.000 0.500 214 H N -0.097 118.899 119.070 -0.124 0.000 2.511 214 H HA 0.292 4.848 4.556 -0.001 0.000 0.346 214 H C 0.005 175.248 175.328 -0.141 0.000 1.128 214 H CA -0.510 55.360 56.048 -0.296 0.000 1.342 214 H CB 1.369 30.621 29.762 -0.851 0.000 1.470 214 H HN 0.666 nan 8.280 nan 0.000 0.546 215 S N 1.350 117.152 115.700 0.171 0.000 2.625 215 S HA 0.465 4.935 4.470 -0.001 0.000 0.271 215 S C -1.320 173.414 174.600 0.224 0.000 1.161 215 S CA -0.980 57.307 58.200 0.145 0.000 0.820 215 S CB 1.813 65.056 63.200 0.071 0.000 1.137 215 S HN 0.441 nan 8.310 nan 0.000 0.470 216 V N 1.464 121.426 119.914 0.078 0.000 2.531 216 V HA 0.837 4.957 4.120 -0.001 0.000 0.301 216 V C -0.819 175.232 176.094 -0.071 0.000 1.034 216 V CA -0.342 61.879 62.300 -0.133 0.000 0.865 216 V CB 1.275 32.968 31.823 -0.217 0.000 0.995 216 V HN 1.518 nan 8.190 nan 0.000 0.424 217 V N 5.933 125.772 119.914 -0.124 0.000 2.680 217 V HA 0.966 5.085 4.120 -0.001 0.000 0.309 217 V C -0.543 175.504 176.094 -0.080 0.000 1.052 217 V CA -0.360 61.910 62.300 -0.051 0.000 0.908 217 V CB 1.583 33.390 31.823 -0.028 0.000 1.001 217 V HN 1.359 nan 8.190 nan 0.000 0.431 218 V N 1.295 121.187 119.914 -0.038 0.000 2.735 218 V HA 0.778 4.898 4.120 -0.001 0.000 0.310 218 V C -2.793 173.283 176.094 -0.031 0.000 1.061 218 V CA -2.685 59.581 62.300 -0.057 0.000 0.913 218 V CB 1.511 33.282 31.823 -0.088 0.000 1.005 218 V HN 0.776 nan 8.190 nan 0.000 0.428 219 P HA 0.132 nan 4.420 nan 0.000 0.267 219 P C -0.994 176.306 177.300 -0.001 0.000 1.200 219 P CA 0.213 63.303 63.100 -0.015 0.000 0.772 219 P CB 0.114 31.793 31.700 -0.035 0.000 0.855 220 Y N 2.074 122.320 120.300 -0.091 0.000 2.397 220 Y HA 0.178 4.728 4.550 -0.001 0.000 0.335 220 Y C 0.319 176.162 175.900 -0.096 0.000 1.213 220 Y CA 0.562 58.602 58.100 -0.101 0.000 1.391 220 Y CB 0.647 39.031 38.460 -0.126 0.000 1.293 220 Y HN 0.382 nan 8.280 nan 0.000 0.557 221 E N 6.688 126.358 120.200 -0.884 0.000 2.287 221 E HA 0.285 4.635 4.350 -0.001 0.000 0.274 221 E C -2.666 173.372 176.600 -0.937 0.000 0.896 221 E CA -2.261 53.759 56.400 -0.634 0.000 0.788 221 E CB 1.827 31.302 29.700 -0.375 0.000 1.244 221 E HN 0.459 nan 8.360 nan 0.000 0.408 222 P HA -0.005 nan 4.420 nan 0.000 0.269 222 P C -2.388 174.741 177.300 -0.285 0.000 1.211 222 P CA -0.707 62.205 63.100 -0.315 0.000 0.781 222 P CB -0.069 31.584 31.700 -0.078 0.000 0.877 223 P HA -0.013 nan 4.420 nan 0.000 0.276 223 P C 0.015 177.210 177.300 -0.175 0.000 1.264 223 P CA 0.160 63.135 63.100 -0.207 0.000 0.815 223 P CB 0.254 31.844 31.700 -0.183 0.000 1.121 224 E N -1.028 119.070 120.200 -0.171 0.000 2.397 224 E HA 0.015 4.365 4.350 -0.001 0.000 0.254 224 E C 1.059 177.600 176.600 -0.098 0.000 1.231 224 E CA -0.053 56.266 56.400 -0.136 0.000 0.954 224 E CB -0.136 29.485 29.700 -0.132 0.000 1.024 224 E HN 0.046 nan 8.360 nan 0.000 0.481 225 V N 0.817 120.683 119.914 -0.080 0.000 2.219 225 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 225 V C 1.457 177.520 176.094 -0.051 0.000 1.053 225 V CA 2.265 64.531 62.300 -0.058 0.000 1.009 225 V CB -0.817 30.976 31.823 -0.049 0.000 0.636 225 V HN 0.734 nan 8.190 nan 0.000 0.445 226 G N -0.150 108.618 108.800 -0.053 0.000 4.649 226 G HA2 0.509 4.468 3.960 -0.001 0.000 0.312 226 G HA3 0.509 4.468 3.960 -0.001 0.000 0.312 226 G C -0.249 174.617 174.900 -0.057 0.000 1.403 226 G CA 0.678 45.752 45.100 -0.043 0.000 1.248 226 G HN 0.568 nan 8.290 nan 0.000 0.581 227 S N -0.310 115.341 115.700 -0.082 0.000 2.543 227 S HA 0.351 4.820 4.470 -0.001 0.000 0.274 227 S C -0.787 173.709 174.600 -0.173 0.000 1.149 227 S CA -0.676 57.449 58.200 -0.124 0.000 0.866 227 S CB 1.581 64.685 63.200 -0.159 0.000 1.111 227 S HN 0.044 nan 8.310 nan 0.000 0.457 228 D N 1.424 121.678 120.400 -0.244 0.000 2.349 228 D HA 0.223 4.863 4.640 -0.001 0.000 0.214 228 D C 0.703 176.625 176.300 -0.631 0.000 1.063 228 D CA 0.383 54.214 54.000 -0.281 0.000 0.847 228 D CB -0.101 40.685 40.800 -0.024 0.000 0.933 228 D HN 0.686 nan 8.370 nan 0.000 0.513 229 C N -0.860 117.993 119.300 -0.744 0.000 3.082 229 C HA 0.599 5.059 4.460 -0.001 0.000 0.324 229 C C 0.087 174.789 174.990 -0.480 0.000 1.210 229 C CA -0.781 57.779 59.018 -0.763 0.000 1.366 229 C CB 1.102 27.946 27.740 -1.493 0.000 1.756 229 C HN 0.018 nan 8.230 nan 0.000 0.485 230 T N 3.177 117.518 114.554 -0.354 0.000 2.919 230 T HA 0.467 4.817 4.350 -0.001 0.000 0.302 230 T C 0.256 174.780 174.700 -0.294 0.000 1.031 230 T CA 0.327 62.239 62.100 -0.314 0.000 1.127 230 T CB 0.606 69.273 68.868 -0.334 0.000 0.952 230 T HN 0.880 nan 8.240 nan 0.000 0.540 231 T N 3.870 118.250 114.554 -0.291 0.000 2.786 231 T HA 0.503 4.852 4.350 -0.001 0.000 0.283 231 T C 0.148 174.639 174.700 -0.349 0.000 0.992 231 T CA -0.610 61.327 62.100 -0.271 0.000 0.954 231 T CB 0.471 69.198 68.868 -0.235 0.000 0.934 231 T HN 0.398 nan 8.240 nan 0.000 0.440 232 I N 2.739 123.131 120.570 -0.296 0.000 2.428 232 I HA 0.322 4.492 4.170 -0.001 0.000 0.296 232 I C 0.182 176.102 176.117 -0.328 0.000 0.985 232 I CA -0.795 60.251 61.300 -0.424 0.000 1.260 232 I CB 1.194 38.832 38.000 -0.604 0.000 1.389 232 I HN 0.655 nan 8.210 nan 0.000 0.484 233 H N 5.219 124.099 119.070 -0.316 0.000 2.685 233 H HA 0.339 4.895 4.556 -0.001 0.000 0.286 233 H C -1.231 173.997 175.328 -0.167 0.000 1.102 233 H CA -0.542 55.404 56.048 -0.170 0.000 1.254 233 H CB 0.544 30.254 29.762 -0.086 0.000 1.397 233 H HN 0.362 nan 8.280 nan 0.000 0.473 234 Y N 1.750 122.149 120.300 0.165 0.000 2.361 234 Y HA 0.214 4.764 4.550 -0.001 0.000 0.332 234 Y C 0.194 176.106 175.900 0.021 0.000 1.101 234 Y CA -0.933 57.198 58.100 0.052 0.000 1.137 234 Y CB 1.114 39.599 38.460 0.042 0.000 1.207 234 Y HN 0.573 nan 8.280 nan 0.000 0.463 235 N N 1.359 120.119 118.700 0.100 0.000 2.314 235 N HA 0.349 5.088 4.740 -0.001 0.000 0.294 235 N C -1.923 173.496 175.510 -0.151 0.000 1.029 235 N CA -0.808 52.270 53.050 0.046 0.000 0.845 235 N CB 1.351 39.874 38.487 0.059 0.000 1.321 235 N HN 0.396 nan 8.380 nan 0.000 0.481 236 Y N 1.724 122.081 120.300 0.094 0.000 2.383 236 Y HA 0.201 4.751 4.550 -0.001 0.000 0.344 236 Y C 0.873 176.776 175.900 0.006 0.000 0.986 236 Y CA -0.644 57.485 58.100 0.049 0.000 1.175 236 Y CB 0.899 39.381 38.460 0.037 0.000 1.152 236 Y HN 0.475 nan 8.280 nan 0.000 0.511 237 M N 1.763 121.411 119.600 0.079 0.000 2.561 237 M HA 0.123 4.603 4.480 -0.001 0.000 0.238 237 M C -0.459 175.770 176.300 -0.117 0.000 1.131 237 M CA 0.223 55.508 55.300 -0.025 0.000 1.046 237 M CB -0.833 31.752 32.600 -0.024 0.000 1.532 237 M HN 0.535 nan 8.290 nan 0.000 0.497 238 C N 0.392 119.684 119.300 -0.012 0.000 3.086 238 C HA 0.449 4.909 4.460 -0.001 0.000 0.311 238 C C 0.107 175.141 174.990 0.073 0.000 1.260 238 C CA -1.408 57.627 59.018 0.030 0.000 1.426 238 C CB 2.025 29.857 27.740 0.154 0.000 1.826 238 C HN 0.372 nan 8.230 nan 0.000 0.474 239 N N 1.114 119.874 118.700 0.101 0.000 2.482 239 N HA 0.097 4.837 4.740 -0.001 0.000 0.260 239 N C 0.973 176.527 175.510 0.073 0.000 1.236 239 N CA 0.113 53.212 53.050 0.083 0.000 0.938 239 N CB 1.044 39.588 38.487 0.096 0.000 1.128 239 N HN 0.684 nan 8.380 nan 0.000 0.448 240 S N 0.156 115.876 115.700 0.033 0.000 2.442 240 S HA -0.138 4.332 4.470 -0.001 0.000 0.236 240 S C 1.795 176.419 174.600 0.040 0.000 1.007 240 S CA 1.164 59.379 58.200 0.025 0.000 0.965 240 S CB -0.128 63.061 63.200 -0.018 0.000 0.773 240 S HN 0.747 nan 8.310 nan 0.000 0.504 241 S N -0.191 115.536 115.700 0.045 0.000 2.558 241 S HA 0.091 4.561 4.470 -0.001 0.000 0.217 241 S C 0.722 175.354 174.600 0.053 0.000 0.975 241 S CA -0.385 57.839 58.200 0.039 0.000 0.912 241 S CB -0.823 62.399 63.200 0.037 0.000 0.776 241 S HN 0.394 nan 8.310 nan 0.000 0.526 242 C N 3.400 122.752 119.300 0.086 0.000 2.298 242 C HA 0.082 4.541 4.460 -0.001 0.000 0.395 242 C C 0.946 175.972 174.990 0.060 0.000 1.526 242 C CA -0.098 58.981 59.018 0.101 0.000 1.458 242 C CB -1.694 26.145 27.740 0.164 0.000 2.506 242 C HN 0.700 nan 8.230 nan 0.000 0.604 243 M N 4.034 123.657 119.600 0.038 0.000 2.252 243 M HA 0.300 4.780 4.480 -0.001 0.000 0.348 243 M C 1.339 177.653 176.300 0.023 0.000 1.334 243 M CA 1.777 57.087 55.300 0.017 0.000 1.071 243 M CB 0.158 32.758 32.600 0.001 0.000 1.763 243 M HN 1.040 nan 8.290 nan 0.000 0.452 244 G N 2.958 111.768 108.800 0.015 0.000 2.189 244 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.267 244 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.267 244 G C 0.185 175.111 174.900 0.042 0.000 0.975 244 G CA 0.357 45.470 45.100 0.021 0.000 0.644 244 G HN 1.063 nan 8.290 nan 0.000 0.537 245 G N -1.115 107.720 108.800 0.059 0.000 3.414 245 G HA2 0.550 4.510 3.960 -0.001 0.000 0.196 245 G HA3 0.550 4.510 3.960 -0.001 0.000 0.196 245 G C 1.309 176.275 174.900 0.111 0.000 1.486 245 G CA 0.405 45.562 45.100 0.096 0.000 0.811 245 G HN 0.223 nan 8.290 nan 0.000 0.704 246 M N -0.420 119.265 119.600 0.143 0.000 2.213 246 M HA 0.059 4.539 4.480 -0.001 0.000 0.263 246 M C 0.863 177.188 176.300 0.041 0.000 1.062 246 M CA 1.134 56.554 55.300 0.200 0.000 1.105 246 M CB -0.283 32.435 32.600 0.196 0.000 1.385 246 M HN 0.522 nan 8.290 nan 0.000 0.417 247 N N 0.947 119.656 118.700 0.015 0.000 2.756 247 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 247 N C -0.773 174.700 175.510 -0.061 0.000 1.062 247 N CA 0.456 53.484 53.050 -0.037 0.000 0.696 247 N CB -0.529 37.907 38.487 -0.084 0.000 0.946 247 N HN 0.405 nan 8.380 nan 0.000 0.548 248 R N -2.772 117.713 120.500 -0.024 0.000 3.878 248 R HA -0.250 4.090 4.340 -0.001 0.000 0.330 248 R C -0.622 175.645 176.300 -0.055 0.000 1.186 248 R CA 1.240 57.323 56.100 -0.028 0.000 0.885 248 R CB -1.565 28.720 30.300 -0.026 0.000 1.377 248 R HN 0.444 nan 8.270 nan 0.000 0.523 249 R N 1.419 121.876 120.500 -0.073 0.000 2.346 249 R HA 0.312 4.651 4.340 -0.001 0.000 0.311 249 R C -2.127 174.201 176.300 0.046 0.000 0.983 249 R CA -1.885 54.153 56.100 -0.104 0.000 0.880 249 R CB 1.071 31.131 30.300 -0.399 0.000 1.100 249 R HN -0.099 nan 8.270 nan 0.000 0.453 250 P HA 0.101 nan 4.420 nan 0.000 0.275 250 P C -0.566 176.775 177.300 0.068 0.000 1.227 250 P CA -0.079 63.031 63.100 0.016 0.000 0.781 250 P CB 0.640 32.329 31.700 -0.018 0.000 0.906 251 I N -0.439 120.104 120.570 -0.044 0.000 2.797 251 I HA 0.595 4.764 4.170 -0.001 0.000 0.307 251 I C -1.009 175.006 176.117 -0.171 0.000 1.033 251 I CA -1.481 59.750 61.300 -0.116 0.000 1.071 251 I CB 1.483 39.354 38.000 -0.216 0.000 1.255 251 I HN -0.052 nan 8.210 nan 0.000 0.445 252 L N 2.544 123.661 121.223 -0.177 0.000 2.325 252 L HA 0.544 4.884 4.340 -0.001 0.000 0.278 252 L C 0.054 176.745 176.870 -0.299 0.000 1.023 252 L CA -0.036 54.667 54.840 -0.228 0.000 0.811 252 L CB 1.700 43.677 42.059 -0.137 0.000 1.249 252 L HN 0.702 nan 8.230 nan 0.000 0.431 253 T N 4.218 118.465 114.554 -0.512 0.000 2.767 253 T HA 0.605 4.954 4.350 -0.001 0.000 0.288 253 T C 0.070 174.561 174.700 -0.348 0.000 0.963 253 T CA -0.098 61.713 62.100 -0.481 0.000 1.019 253 T CB 0.420 68.841 68.868 -0.746 0.000 0.923 253 T HN 0.253 nan 8.240 nan 0.000 0.468 254 I N 4.689 125.171 120.570 -0.147 0.000 2.328 254 I HA 0.351 4.520 4.170 -0.001 0.000 0.287 254 I C -0.322 175.832 176.117 0.061 0.000 1.012 254 I CA -0.754 60.540 61.300 -0.010 0.000 1.195 254 I CB 1.005 39.010 38.000 0.008 0.000 1.350 254 I HN 0.356 nan 8.210 nan 0.000 0.464 255 I N 5.928 126.610 120.570 0.188 0.000 2.321 255 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 255 I C 0.484 176.776 176.117 0.290 0.000 0.998 255 I CA -0.191 61.273 61.300 0.274 0.000 1.227 255 I CB 1.247 39.515 38.000 0.448 0.000 1.368 255 I HN 0.532 nan 8.210 nan 0.000 0.466 256 T N 4.248 118.900 114.554 0.164 0.000 2.856 256 T HA 0.673 5.022 4.350 -0.001 0.000 0.283 256 T C -0.619 174.026 174.700 -0.091 0.000 1.008 256 T CA -0.784 61.355 62.100 0.065 0.000 0.997 256 T CB 2.302 71.202 68.868 0.054 0.000 0.992 256 T HN 0.259 nan 8.240 nan 0.000 0.454 257 L N 2.322 123.360 121.223 -0.309 0.000 2.282 257 L HA 0.571 4.910 4.340 -0.001 0.000 0.288 257 L C -0.293 176.446 176.870 -0.219 0.000 1.033 257 L CA 0.023 54.613 54.840 -0.417 0.000 0.807 257 L CB 0.959 42.518 42.059 -0.833 0.000 1.209 257 L HN 0.854 nan 8.230 nan 0.000 0.423 258 E N 1.232 121.336 120.200 -0.160 0.000 2.369 258 E HA 0.385 4.734 4.350 -0.001 0.000 0.270 258 E C -1.138 175.403 176.600 -0.098 0.000 0.909 258 E CA -0.951 55.395 56.400 -0.091 0.000 0.775 258 E CB 1.397 31.069 29.700 -0.046 0.000 1.270 258 E HN 0.644 nan 8.360 nan 0.000 0.445 259 D N -0.128 120.235 120.400 -0.062 0.000 2.181 259 D HA 0.005 4.645 4.640 -0.001 0.000 0.262 259 D C 0.224 176.503 176.300 -0.035 0.000 1.222 259 D CA -0.323 53.648 54.000 -0.049 0.000 0.993 259 D CB 0.155 40.942 40.800 -0.022 0.000 1.160 259 D HN 0.227 nan 8.370 nan 0.000 0.528 260 S N -1.800 113.885 115.700 -0.024 0.000 2.572 260 S HA 0.164 4.634 4.470 -0.001 0.000 0.228 260 S C 0.674 175.266 174.600 -0.012 0.000 0.963 260 S CA -0.537 57.652 58.200 -0.018 0.000 0.939 260 S CB 0.095 63.286 63.200 -0.015 0.000 0.804 260 S HN 0.358 nan 8.310 nan 0.000 0.480 261 S N 0.936 116.629 115.700 -0.011 0.000 2.593 261 S HA 0.426 4.896 4.470 -0.001 0.000 0.236 261 S C 1.285 175.881 174.600 -0.008 0.000 0.991 261 S CA 0.194 58.389 58.200 -0.008 0.000 0.963 261 S CB 0.486 63.683 63.200 -0.005 0.000 0.865 261 S HN 0.735 nan 8.310 nan 0.000 0.488 262 G N 2.691 111.485 108.800 -0.009 0.000 2.160 262 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.251 262 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.251 262 G C -0.383 174.514 174.900 -0.005 0.000 1.008 262 G CA -0.354 44.741 45.100 -0.008 0.000 0.724 262 G HN 0.453 nan 8.290 nan 0.000 0.514 263 N N -0.121 118.576 118.700 -0.004 0.000 2.438 263 N HA 0.479 5.219 4.740 -0.001 0.000 0.282 263 N C 0.311 175.829 175.510 0.014 0.000 1.037 263 N CA -0.603 52.449 53.050 0.004 0.000 0.942 263 N CB 1.807 40.299 38.487 0.007 0.000 1.136 263 N HN 0.275 nan 8.380 nan 0.000 0.481 264 L N 2.259 123.501 121.223 0.033 0.000 2.485 264 L HA 0.071 4.411 4.340 -0.001 0.000 0.275 264 L C 0.712 177.673 176.870 0.152 0.000 1.207 264 L CA 0.769 55.658 54.840 0.081 0.000 0.855 264 L CB 0.275 42.390 42.059 0.094 0.000 1.114 264 L HN 0.606 nan 8.230 nan 0.000 0.485 265 L N 3.142 124.446 121.223 0.135 0.000 3.316 265 L HA 0.458 4.797 4.340 -0.001 0.000 0.300 265 L C 0.522 177.337 176.870 -0.092 0.000 1.128 265 L CA 0.183 55.081 54.840 0.096 0.000 1.111 265 L CB 0.538 42.571 42.059 -0.043 0.000 1.687 265 L HN 0.737 nan 8.230 nan 0.000 0.594 266 G N 0.573 109.283 108.800 -0.150 0.000 2.732 266 G HA2 0.571 4.531 3.960 -0.001 0.000 0.296 266 G HA3 0.571 4.531 3.960 -0.001 0.000 0.296 266 G C -1.968 172.956 174.900 0.040 0.000 1.448 266 G CA -0.391 44.567 45.100 -0.235 0.000 0.911 266 G HN -0.098 nan 8.290 nan 0.000 0.528 267 R N 1.166 121.862 120.500 0.326 0.000 2.604 267 R HA 0.548 4.887 4.340 -0.001 0.000 0.281 267 R C -1.594 174.954 176.300 0.414 0.000 1.020 267 R CA -0.758 55.568 56.100 0.377 0.000 0.899 267 R CB 1.882 32.362 30.300 0.301 0.000 1.205 267 R HN 0.600 nan 8.270 nan 0.000 0.450 268 N N 0.302 119.243 118.700 0.401 0.000 2.708 268 N HA 0.329 5.068 4.740 -0.001 0.000 0.257 268 N C -1.988 173.703 175.510 0.302 0.000 1.373 268 N CA -0.371 52.858 53.050 0.299 0.000 0.843 268 N CB 2.505 41.100 38.487 0.180 0.000 1.503 268 N HN 0.648 nan 8.380 nan 0.000 0.504 269 S N 0.391 116.277 115.700 0.311 0.000 2.533 269 S HA 0.780 5.249 4.470 -0.001 0.000 0.271 269 S C -1.626 173.210 174.600 0.393 0.000 1.143 269 S CA -0.773 57.578 58.200 0.251 0.000 0.891 269 S CB 0.782 64.059 63.200 0.128 0.000 1.105 269 S HN 0.417 nan 8.310 nan 0.000 0.468 270 F N -0.229 119.804 119.950 0.139 0.000 2.601 270 F HA 0.744 5.271 4.527 -0.001 0.000 0.309 270 F C -0.426 175.383 175.800 0.016 0.000 1.089 270 F CA -1.140 56.926 58.000 0.109 0.000 0.940 270 F CB 0.875 39.954 39.000 0.132 0.000 1.273 270 F HN 0.748 nan 8.300 nan 0.000 0.450 271 E N 1.365 121.600 120.200 0.058 0.000 2.415 271 E HA 0.486 4.836 4.350 -0.001 0.000 0.262 271 E C -1.350 175.159 176.600 -0.152 0.000 1.038 271 E CA -0.256 56.084 56.400 -0.100 0.000 0.921 271 E CB 0.995 30.638 29.700 -0.096 0.000 0.950 271 E HN 0.604 nan 8.360 nan 0.000 0.438 272 V N 4.207 123.952 119.914 -0.281 0.000 2.789 272 V HA 0.476 4.595 4.120 -0.001 0.000 0.311 272 V C -0.558 175.296 176.094 -0.399 0.000 1.073 272 V CA -0.802 61.279 62.300 -0.365 0.000 0.921 272 V CB 1.899 33.410 31.823 -0.520 0.000 1.009 272 V HN 0.707 nan 8.190 nan 0.000 0.426 273 R N 2.805 123.031 120.500 -0.456 0.000 2.500 273 R HA 0.657 4.997 4.340 -0.001 0.000 0.299 273 R C -1.803 174.357 176.300 -0.234 0.000 1.038 273 R CA -0.408 55.482 56.100 -0.350 0.000 0.903 273 R CB 1.825 31.866 30.300 -0.431 0.000 1.177 273 R HN 0.546 nan 8.270 nan 0.000 0.455 274 V N 5.260 125.068 119.914 -0.176 0.000 2.432 274 V HA 0.340 4.460 4.120 -0.001 0.000 0.271 274 V C 0.479 176.569 176.094 -0.006 0.000 1.046 274 V CA -0.395 61.864 62.300 -0.069 0.000 0.945 274 V CB 0.060 31.872 31.823 -0.018 0.000 0.992 274 V HN 0.972 nan 8.190 nan 0.000 0.471 275 C N 2.606 121.926 119.300 0.033 0.000 3.332 275 C HA 0.896 5.355 4.460 -0.001 0.000 0.329 275 C C 1.424 176.453 174.990 0.065 0.000 1.434 275 C CA -0.168 58.882 59.018 0.055 0.000 1.314 275 C CB 1.267 29.049 27.740 0.069 0.000 1.664 275 C HN 0.860 nan 8.230 nan 0.000 0.457 276 A N -0.408 122.449 122.820 0.062 0.000 1.855 276 A HA 0.077 4.397 4.320 -0.001 0.000 0.215 276 A C 1.055 178.672 177.584 0.055 0.000 1.191 276 A CA 1.937 54.008 52.037 0.056 0.000 0.613 276 A CB -0.985 18.045 19.000 0.050 0.000 0.829 276 A HN 1.190 nan 8.150 nan 0.000 0.442 277 C N -0.130 119.204 119.300 0.056 0.000 2.376 277 C HA 0.436 4.896 4.460 -0.001 0.000 0.341 277 C C -1.713 173.313 174.990 0.060 0.000 1.106 277 C CA -0.978 58.068 59.018 0.047 0.000 1.631 277 C CB -0.007 27.752 27.740 0.031 0.000 1.649 277 C HN 0.401 nan 8.230 nan 0.000 0.456 278 P HA -0.096 nan 4.420 nan 0.000 0.219 278 P C 1.733 179.033 177.300 0.001 0.000 1.146 278 P CA 1.656 64.829 63.100 0.121 0.000 0.808 278 P CB 0.195 31.980 31.700 0.143 0.000 0.779 279 G N 0.375 109.164 108.800 -0.018 0.000 2.453 279 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.215 279 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.215 279 G C 1.754 176.592 174.900 -0.104 0.000 1.201 279 G CA 0.740 45.800 45.100 -0.068 0.000 0.784 279 G HN 0.232 nan 8.290 nan 0.000 0.545 280 R N 0.353 120.820 120.500 -0.055 0.000 2.092 280 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 280 R C 1.868 178.127 176.300 -0.069 0.000 1.119 280 R CA 1.725 57.794 56.100 -0.051 0.000 0.970 280 R CB -0.261 30.029 30.300 -0.016 0.000 0.864 280 R HN 0.227 nan 8.270 nan 0.000 0.440 281 D N 0.039 120.411 120.400 -0.047 0.000 2.149 281 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 281 D C 1.875 178.061 176.300 -0.190 0.000 0.972 281 D CA 0.726 54.733 54.000 0.011 0.000 0.835 281 D CB -0.238 40.680 40.800 0.196 0.000 0.966 281 D HN 0.260 nan 8.370 nan 0.000 0.476 282 R N 0.939 121.043 120.500 -0.660 0.000 2.080 282 R HA -0.114 4.225 4.340 -0.001 0.000 0.236 282 R C 2.229 178.238 176.300 -0.485 0.000 1.137 282 R CA 1.301 56.693 56.100 -1.180 0.000 0.943 282 R CB 0.085 29.672 30.300 -1.189 0.000 0.846 282 R HN 0.025 nan 8.270 nan 0.000 0.431 283 R N -0.676 119.650 120.500 -0.290 0.000 2.091 283 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 283 R C 2.293 178.525 176.300 -0.113 0.000 1.136 283 R CA 2.246 58.247 56.100 -0.166 0.000 0.959 283 R CB -0.433 29.800 30.300 -0.112 0.000 0.856 283 R HN 0.341 nan 8.270 nan 0.000 0.437 284 T N 0.073 114.573 114.554 -0.089 0.000 2.821 284 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 284 T C 1.524 176.215 174.700 -0.014 0.000 1.046 284 T CA 1.129 63.208 62.100 -0.036 0.000 1.139 284 T CB -0.088 68.773 68.868 -0.012 0.000 0.871 284 T HN 0.329 nan 8.240 nan 0.000 0.454 285 E N 0.820 121.019 120.200 -0.002 0.000 2.112 285 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 285 E C 2.341 178.951 176.600 0.017 0.000 0.979 285 E CA 0.674 57.105 56.400 0.052 0.000 0.814 285 E CB 0.052 29.867 29.700 0.192 0.000 0.762 285 E HN 0.585 nan 8.360 nan 0.000 0.460 286 E N 0.797 120.973 120.200 -0.040 0.000 2.031 286 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 286 E C 1.898 178.480 176.600 -0.031 0.000 0.994 286 E CA 0.975 57.348 56.400 -0.044 0.000 0.800 286 E CB -0.002 29.647 29.700 -0.086 0.000 0.752 286 E HN 0.219 nan 8.360 nan 0.000 0.447 287 E N 0.491 120.668 120.200 -0.038 0.000 2.219 287 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 287 E C 1.490 178.083 176.600 -0.012 0.000 0.998 287 E CA 0.885 57.270 56.400 -0.025 0.000 0.818 287 E CB -0.163 29.520 29.700 -0.029 0.000 0.741 287 E HN 0.297 nan 8.360 nan 0.000 0.477 288 N N 0.073 118.771 118.700 -0.005 0.000 2.457 288 N HA -0.022 4.718 4.740 -0.001 0.000 0.180 288 N C 1.710 177.223 175.510 0.005 0.000 1.050 288 N CA -0.091 52.962 53.050 0.004 0.000 0.906 288 N CB 0.125 38.619 38.487 0.012 0.000 0.968 288 N HN 0.098 nan 8.380 nan 0.000 0.445 289 L N 1.074 122.299 121.223 0.003 0.000 2.131 289 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 289 L C 0.232 177.103 176.870 0.003 0.000 1.092 289 L CA 0.966 55.809 54.840 0.005 0.000 0.759 289 L CB 0.064 42.125 42.059 0.003 0.000 0.903 289 L HN 0.088 nan 8.230 nan 0.000 0.435 290 R N 1.119 121.619 120.500 -0.001 0.000 2.429 290 R HA 0.442 4.782 4.340 -0.001 0.000 0.302 290 R C -0.192 176.108 176.300 0.001 0.000 1.268 290 R CA 0.217 56.317 56.100 -0.001 0.000 1.090 290 R CB 0.072 30.370 30.300 -0.003 0.000 1.102 290 R HN 0.055 nan 8.270 nan 0.000 0.522 291 K N 0.000 120.402 120.400 0.003 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.289 56.287 0.003 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543