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 2nux_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIISPIITP FDKQGKVNVD ALKTHAKNLL EKGIDAIFVN GTTGLGPALS DATA SEQUENCE KDEKRQNLNA LYDVTHKLIF QVGSLNLNDV MELVKFSNEM DILGVSSHSP DATA SEQUENCE YYFPRLPEKF LAKYYEEIAR ISSHSLYIYN YPAATGYDIP PSILKSLPVK DATA SEQUENCE GIKDTNQDLA HSLEYKLNLP GVKVYNGSNT LIYYSLLSLD GVVASFTNFI DATA SEQUENCE PEVIVKQRDL IKQGKLDDAL RLQELINRLA DILRKYGSIS AIYVLVNEFQ DATA SEQUENCE GYDVGYPRPP IFPLTDEEAL SLKREIEPLK RKIQELVH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N 3.498 123.758 120.200 0.099 0.000 2.259 2 E HA 0.586 4.935 4.350 -0.000 0.000 0.281 2 E C -1.127 175.467 176.600 -0.010 0.000 1.027 2 E CA 0.089 56.519 56.400 0.050 0.000 0.838 2 E CB 0.802 30.553 29.700 0.085 0.000 1.066 2 E HN 0.654 nan 8.360 nan 0.000 0.401 3 I N 6.449 126.992 120.570 -0.046 0.000 2.330 3 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 3 I C -0.413 175.640 176.117 -0.107 0.000 1.025 3 I CA -0.424 60.837 61.300 -0.066 0.000 1.197 3 I CB 0.562 38.535 38.000 -0.047 0.000 1.358 3 I HN 0.405 nan 8.210 nan 0.000 0.467 4 I N 4.634 125.110 120.570 -0.157 0.000 2.412 4 I HA 0.273 4.443 4.170 -0.000 0.000 0.296 4 I C 0.284 176.328 176.117 -0.122 0.000 0.987 4 I CA -0.396 60.797 61.300 -0.179 0.000 1.180 4 I CB 1.961 39.771 38.000 -0.317 0.000 1.340 4 I HN 0.417 nan 8.210 nan 0.000 0.455 5 S N 7.189 122.843 115.700 -0.076 0.000 2.438 5 S HA 0.456 4.925 4.470 -0.000 0.000 0.316 5 S C -2.435 172.182 174.600 0.029 0.000 1.084 5 S CA -1.658 56.522 58.200 -0.032 0.000 1.107 5 S CB 0.993 64.169 63.200 -0.040 0.000 0.981 5 S HN 0.319 nan 8.310 nan 0.000 0.466 6 P HA 0.178 nan 4.420 nan 0.000 0.260 6 P C 0.040 177.418 177.300 0.130 0.000 1.651 6 P CA -0.180 63.018 63.100 0.163 0.000 1.139 6 P CB -0.291 31.501 31.700 0.153 0.000 1.756 7 I N 4.578 125.208 120.570 0.101 0.000 2.775 7 I HA -0.037 4.133 4.170 -0.000 0.000 0.290 7 I C 1.251 177.432 176.117 0.106 0.000 1.203 7 I CA -0.400 60.965 61.300 0.110 0.000 1.433 7 I CB 0.487 38.531 38.000 0.073 0.000 1.354 7 I HN 0.240 nan 8.210 nan 0.000 0.579 8 I N 3.853 124.472 120.570 0.083 0.000 2.882 8 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 8 I C -0.158 175.949 176.117 -0.016 0.000 1.139 8 I CA -0.344 60.935 61.300 -0.035 0.000 1.379 8 I CB 0.569 38.324 38.000 -0.409 0.000 1.410 8 I HN 0.406 nan 8.210 nan 0.000 0.594 9 T N 5.430 119.991 114.554 0.011 0.000 2.753 9 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 9 T C -2.434 172.130 174.700 -0.228 0.000 0.981 9 T CA -1.066 60.946 62.100 -0.146 0.000 0.956 9 T CB 0.947 69.667 68.868 -0.246 0.000 0.936 9 T HN 0.496 nan 8.240 nan 0.000 0.463 10 P HA 0.352 nan 4.420 nan 0.000 0.271 10 P C -0.901 176.267 177.300 -0.219 0.000 1.220 10 P CA -0.260 62.842 63.100 0.003 0.000 0.768 10 P CB 0.268 31.969 31.700 0.003 0.000 0.848 11 F N 1.421 121.483 119.950 0.186 0.000 2.538 11 F HA 0.347 4.873 4.527 -0.000 0.000 0.325 11 F C 0.936 176.831 175.800 0.158 0.000 1.066 11 F CA -0.507 57.567 58.000 0.124 0.000 0.946 11 F CB 1.141 40.185 39.000 0.074 0.000 1.199 11 F HN 0.265 nan 8.300 nan 0.000 0.473 12 D N 0.376 120.974 120.400 0.330 0.000 2.470 12 D HA 0.193 4.833 4.640 -0.000 0.000 0.264 12 D C 0.914 177.361 176.300 0.244 0.000 1.221 12 D CA -0.546 53.623 54.000 0.283 0.000 1.045 12 D CB 0.641 41.547 40.800 0.177 0.000 1.097 12 D HN 0.263 nan 8.370 nan 0.000 0.556 13 K N -1.216 119.277 120.400 0.155 0.000 2.281 13 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 13 K C 1.484 178.054 176.600 -0.050 0.000 1.046 13 K CA 1.416 57.666 56.287 -0.062 0.000 0.938 13 K CB -0.160 32.282 32.500 -0.096 0.000 0.737 13 K HN 0.304 nan 8.250 nan 0.000 0.458 14 Q N -1.248 118.560 119.800 0.015 0.000 2.320 14 Q HA 0.270 4.610 4.340 -0.000 0.000 0.201 14 Q C 0.519 176.523 176.000 0.007 0.000 0.910 14 Q CA 0.687 56.492 55.803 0.002 0.000 0.946 14 Q CB 0.722 29.472 28.738 0.019 0.000 1.062 14 Q HN 0.395 nan 8.270 nan 0.000 0.503 15 G N 0.702 109.522 108.800 0.032 0.000 2.147 15 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 15 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 15 G C -0.008 175.001 174.900 0.182 0.000 1.005 15 G CA 0.405 45.512 45.100 0.013 0.000 0.713 15 G HN 0.269 nan 8.290 nan 0.000 0.515 16 K N 0.409 120.943 120.400 0.224 0.000 2.156 16 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 16 K C 0.736 177.494 176.600 0.264 0.000 0.995 16 K CA -0.806 55.611 56.287 0.216 0.000 0.890 16 K CB 1.270 33.842 32.500 0.120 0.000 1.073 16 K HN 0.006 nan 8.250 nan 0.000 0.454 17 V N 3.940 123.969 119.914 0.192 0.000 2.655 17 V HA -0.050 4.070 4.120 -0.000 0.000 0.300 17 V C 0.371 176.458 176.094 -0.012 0.000 1.044 17 V CA -0.160 62.120 62.300 -0.033 0.000 1.095 17 V CB 0.683 32.446 31.823 -0.100 0.000 0.952 17 V HN 0.740 nan 8.190 nan 0.000 0.485 18 N N 4.111 122.784 118.700 -0.045 0.000 2.589 18 N HA 0.149 4.888 4.740 -0.000 0.000 0.232 18 N C 0.675 176.173 175.510 -0.021 0.000 1.015 18 N CA -0.313 52.736 53.050 -0.003 0.000 0.931 18 N CB 1.494 39.998 38.487 0.028 0.000 1.150 18 N HN 0.483 nan 8.380 nan 0.000 0.512 19 V N 0.230 120.136 119.914 -0.013 0.000 2.626 19 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 19 V C 1.263 177.355 176.094 -0.004 0.000 1.067 19 V CA 1.342 63.635 62.300 -0.011 0.000 1.081 19 V CB -0.228 31.593 31.823 -0.003 0.000 0.686 19 V HN 0.332 nan 8.190 nan 0.000 0.468 20 D N 1.560 121.960 120.400 0.001 0.000 2.117 20 D HA -0.012 4.627 4.640 -0.000 0.000 0.198 20 D C 2.312 178.608 176.300 -0.006 0.000 0.982 20 D CA 1.862 55.860 54.000 -0.002 0.000 0.828 20 D CB -0.206 40.596 40.800 0.003 0.000 0.967 20 D HN 0.584 nan 8.370 nan 0.000 0.464 21 A N 0.817 123.642 122.820 0.007 0.000 1.969 21 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 21 A C 2.128 179.734 177.584 0.037 0.000 1.169 21 A CA 0.709 52.759 52.037 0.022 0.000 0.635 21 A CB -0.563 18.460 19.000 0.038 0.000 0.810 21 A HN 0.210 nan 8.150 nan 0.000 0.445 22 L N -0.005 121.232 121.223 0.024 0.000 2.046 22 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 22 L C 2.180 179.072 176.870 0.037 0.000 1.077 22 L CA 2.201 57.068 54.840 0.045 0.000 0.747 22 L CB -0.493 41.569 42.059 0.006 0.000 0.896 22 L HN 0.327 nan 8.230 nan 0.000 0.432 23 K N -1.387 119.013 120.400 -0.000 0.000 2.057 23 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 23 K C 1.913 178.476 176.600 -0.062 0.000 1.050 23 K CA 1.755 58.027 56.287 -0.026 0.000 0.935 23 K CB -0.416 32.069 32.500 -0.025 0.000 0.715 23 K HN 0.378 nan 8.250 nan 0.000 0.439 24 T N 0.264 114.765 114.554 -0.087 0.000 2.652 24 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 24 T C 1.749 176.275 174.700 -0.289 0.000 1.039 24 T CA 1.845 63.822 62.100 -0.205 0.000 1.153 24 T CB -0.457 68.257 68.868 -0.256 0.000 0.863 24 T HN 0.348 nan 8.240 nan 0.000 0.428 25 H N 1.595 120.499 119.070 -0.276 0.000 2.319 25 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 25 H C 2.233 177.536 175.328 -0.042 0.000 1.092 25 H CA 1.712 57.699 56.048 -0.101 0.000 1.302 25 H CB -0.722 29.111 29.762 0.118 0.000 1.373 25 H HN 0.306 nan 8.280 nan 0.000 0.497 26 A N 1.006 123.753 122.820 -0.121 0.000 1.883 26 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 26 A C 2.338 179.835 177.584 -0.145 0.000 1.186 26 A CA 1.945 53.885 52.037 -0.162 0.000 0.624 26 A CB -0.508 18.444 19.000 -0.080 0.000 0.822 26 A HN 0.519 nan 8.150 nan 0.000 0.444 27 K N -0.686 119.640 120.400 -0.123 0.000 2.044 27 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 27 K C 2.082 178.622 176.600 -0.100 0.000 1.049 27 K CA 1.744 57.968 56.287 -0.106 0.000 0.927 27 K CB -0.320 32.116 32.500 -0.106 0.000 0.713 27 K HN 0.560 nan 8.250 nan 0.000 0.443 28 N N 1.093 119.724 118.700 -0.116 0.000 2.104 28 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 28 N C 1.627 177.119 175.510 -0.030 0.000 1.024 28 N CA 1.141 54.168 53.050 -0.039 0.000 0.853 28 N CB -0.100 38.423 38.487 0.060 0.000 1.008 28 N HN 0.093 nan 8.380 nan 0.000 0.424 29 L N -0.126 121.037 121.223 -0.101 0.000 2.056 29 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 29 L C 2.283 179.106 176.870 -0.079 0.000 1.078 29 L CA 0.793 55.567 54.840 -0.109 0.000 0.749 29 L CB -0.529 41.407 42.059 -0.205 0.000 0.901 29 L HN 0.251 nan 8.230 nan 0.000 0.433 30 L N -0.263 120.910 121.223 -0.084 0.000 2.017 30 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 30 L C 2.596 179.437 176.870 -0.049 0.000 1.073 30 L CA 1.447 56.248 54.840 -0.066 0.000 0.745 30 L CB -0.496 41.522 42.059 -0.068 0.000 0.894 30 L HN 0.318 nan 8.230 nan 0.000 0.432 31 E N 0.455 120.628 120.200 -0.044 0.000 2.160 31 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 31 E C 1.651 178.242 176.600 -0.016 0.000 0.991 31 E CA 1.158 57.541 56.400 -0.029 0.000 0.810 31 E CB 0.185 29.870 29.700 -0.024 0.000 0.742 31 E HN 0.363 nan 8.360 nan 0.000 0.466 32 K N -1.369 119.023 120.400 -0.014 0.000 2.458 32 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 32 K C 0.693 177.284 176.600 -0.014 0.000 1.024 32 K CA 0.467 56.751 56.287 -0.004 0.000 1.108 32 K CB 0.932 33.439 32.500 0.011 0.000 0.846 32 K HN 0.278 nan 8.250 nan 0.000 0.518 33 G N 1.089 109.875 108.800 -0.024 0.000 2.192 33 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.193 33 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.193 33 G C 0.023 174.901 174.900 -0.036 0.000 0.999 33 G CA -0.682 44.402 45.100 -0.026 0.000 0.659 33 G HN 0.104 nan 8.290 nan 0.000 0.503 34 I N 2.318 122.860 120.570 -0.047 0.000 2.533 34 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 34 I C 0.886 176.969 176.117 -0.056 0.000 1.109 34 I CA -0.029 61.236 61.300 -0.058 0.000 1.412 34 I CB 0.936 38.893 38.000 -0.073 0.000 1.396 34 I HN 0.059 nan 8.210 nan 0.000 0.543 35 D N 4.982 125.348 120.400 -0.057 0.000 2.249 35 D HA 0.155 4.794 4.640 -0.000 0.000 0.205 35 D C 0.651 176.916 176.300 -0.059 0.000 0.962 35 D CA 0.768 54.737 54.000 -0.051 0.000 0.860 35 D CB 0.731 41.505 40.800 -0.042 0.000 0.955 35 D HN 0.633 nan 8.370 nan 0.000 0.505 36 A N -0.132 122.641 122.820 -0.079 0.000 2.610 36 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 36 A C -1.575 175.962 177.584 -0.078 0.000 1.086 36 A CA -0.634 51.355 52.037 -0.080 0.000 0.677 36 A CB 1.151 20.089 19.000 -0.103 0.000 1.278 36 A HN -0.005 nan 8.150 nan 0.000 0.414 37 I N 0.852 121.387 120.570 -0.059 0.000 2.418 37 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 37 I C -1.086 175.033 176.117 0.003 0.000 1.008 37 I CA -0.238 61.044 61.300 -0.030 0.000 1.104 37 I CB 1.708 39.687 38.000 -0.035 0.000 1.264 37 I HN 0.667 nan 8.210 nan 0.000 0.438 38 F N 7.624 127.489 119.950 -0.143 0.000 2.390 38 F HA 0.440 4.966 4.527 -0.000 0.000 0.361 38 F C -0.241 175.516 175.800 -0.072 0.000 1.124 38 F CA -0.512 57.393 58.000 -0.159 0.000 1.149 38 F CB 0.768 39.635 39.000 -0.222 0.000 1.160 38 F HN 0.070 nan 8.300 nan 0.000 0.501 39 V N 6.497 126.198 119.914 -0.356 0.000 2.439 39 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 39 V C -0.091 175.839 176.094 -0.274 0.000 1.039 39 V CA -0.923 61.267 62.300 -0.182 0.000 0.913 39 V CB 1.217 33.041 31.823 0.000 0.000 0.983 39 V HN 0.931 nan 8.190 nan 0.000 0.460 40 N N 2.096 120.735 118.700 -0.101 0.000 2.776 40 N HA -0.136 4.603 4.740 -0.000 0.000 0.249 40 N C 0.445 175.930 175.510 -0.043 0.000 1.111 40 N CA 1.105 54.129 53.050 -0.043 0.000 0.711 40 N CB -1.135 37.325 38.487 -0.045 0.000 1.065 40 N HN 0.978 nan 8.380 nan 0.000 0.556 41 G N -0.557 108.232 108.800 -0.018 0.000 2.535 41 G HA2 0.316 4.276 3.960 -0.000 0.000 0.282 41 G HA3 0.316 4.276 3.960 -0.000 0.000 0.282 41 G C 1.114 176.246 174.900 0.387 0.000 1.350 41 G CA 0.500 45.774 45.100 0.290 0.000 1.039 41 G HN 0.101 nan 8.290 nan 0.000 0.509 42 T N 0.098 114.976 114.554 0.540 0.000 2.720 42 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 42 T C 2.634 177.522 174.700 0.313 0.000 1.037 42 T CA 2.090 64.445 62.100 0.425 0.000 1.144 42 T CB -0.482 68.719 68.868 0.554 0.000 0.864 42 T HN 0.453 nan 8.240 nan 0.000 0.444 43 T N 0.920 115.647 114.554 0.289 0.000 2.881 43 T HA 0.007 4.357 4.350 -0.000 0.000 0.270 43 T C 1.901 176.732 174.700 0.217 0.000 1.068 43 T CA 1.142 63.383 62.100 0.236 0.000 1.131 43 T CB -0.391 68.596 68.868 0.200 0.000 0.871 43 T HN 0.503 nan 8.240 nan 0.000 0.479 44 G N 0.526 109.451 108.800 0.209 0.000 3.314 44 G HA2 0.353 4.312 3.960 -0.000 0.000 0.238 44 G HA3 0.353 4.312 3.960 -0.000 0.000 0.238 44 G C 0.309 175.354 174.900 0.242 0.000 1.184 44 G CA -0.456 44.756 45.100 0.185 0.000 0.806 44 G HN 0.354 nan 8.290 nan 0.000 0.536 45 L N -0.450 120.935 121.223 0.270 0.000 3.717 45 L HA -0.206 4.134 4.340 -0.000 0.000 0.414 45 L C 2.214 179.214 176.870 0.217 0.000 1.228 45 L CA 0.340 55.337 54.840 0.261 0.000 0.918 45 L CB -1.762 40.510 42.059 0.354 0.000 1.865 45 L HN 0.295 nan 8.230 nan 0.000 0.922 46 G N 0.203 109.124 108.800 0.202 0.000 2.719 46 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 46 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 46 G C -0.529 174.472 174.900 0.168 0.000 1.234 46 G CA 1.261 46.469 45.100 0.181 0.000 0.788 46 G HN 0.449 nan 8.290 nan 0.000 0.619 47 P HA 0.089 nan 4.420 nan 0.000 0.225 47 P C 1.589 178.964 177.300 0.126 0.000 1.148 47 P CA 1.535 64.707 63.100 0.121 0.000 0.779 47 P CB -0.058 31.587 31.700 -0.092 0.000 0.780 48 A N -1.180 121.706 122.820 0.110 0.000 2.132 48 A HA 0.087 4.407 4.320 -0.000 0.000 0.213 48 A C 1.009 178.658 177.584 0.108 0.000 1.154 48 A CA 0.252 52.338 52.037 0.083 0.000 0.753 48 A CB -0.728 18.303 19.000 0.052 0.000 0.826 48 A HN 0.119 nan 8.150 nan 0.000 0.469 49 L N 1.815 123.131 121.223 0.153 0.000 2.305 49 L HA 0.255 4.594 4.340 -0.000 0.000 0.281 49 L C 0.935 177.876 176.870 0.119 0.000 1.085 49 L CA -0.582 54.356 54.840 0.164 0.000 0.813 49 L CB 1.325 43.490 42.059 0.177 0.000 1.157 49 L HN 0.389 nan 8.230 nan 0.000 0.436 50 S N 2.095 117.855 115.700 0.101 0.000 2.596 50 S HA 0.082 4.552 4.470 -0.000 0.000 0.260 50 S C 1.025 175.666 174.600 0.068 0.000 1.336 50 S CA -0.412 57.832 58.200 0.074 0.000 0.993 50 S CB 0.864 64.097 63.200 0.056 0.000 0.923 50 S HN 0.783 nan 8.310 nan 0.000 0.567 51 K N 0.264 120.694 120.400 0.050 0.000 2.097 51 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 51 K C 0.889 177.504 176.600 0.024 0.000 1.049 51 K CA 1.662 57.974 56.287 0.042 0.000 0.933 51 K CB -0.504 32.014 32.500 0.029 0.000 0.717 51 K HN 0.526 nan 8.250 nan 0.000 0.442 52 D N 1.482 121.885 120.400 0.005 0.000 2.144 52 D HA -0.118 4.521 4.640 -0.000 0.000 0.200 52 D C 1.791 178.091 176.300 0.000 0.000 0.978 52 D CA 1.163 55.147 54.000 -0.026 0.000 0.833 52 D CB -0.020 40.765 40.800 -0.025 0.000 0.961 52 D HN 0.448 nan 8.370 nan 0.000 0.470 53 E N 0.718 120.944 120.200 0.044 0.000 2.072 53 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 53 E C 2.061 178.713 176.600 0.086 0.000 0.985 53 E CA 0.729 57.169 56.400 0.068 0.000 0.801 53 E CB 0.113 29.881 29.700 0.112 0.000 0.750 53 E HN 0.230 nan 8.360 nan 0.000 0.452 54 K N 0.587 121.055 120.400 0.114 0.000 2.026 54 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 54 K C 2.301 179.085 176.600 0.306 0.000 1.048 54 K CA 1.285 57.692 56.287 0.199 0.000 0.929 54 K CB -0.167 32.426 32.500 0.155 0.000 0.713 54 K HN -0.014 nan 8.250 nan 0.000 0.439 55 R N 1.076 121.680 120.500 0.173 0.000 2.081 55 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 55 R C 2.191 178.472 176.300 -0.032 0.000 1.131 55 R CA 1.401 57.500 56.100 -0.002 0.000 0.960 55 R CB 0.025 30.072 30.300 -0.421 0.000 0.856 55 R HN 0.110 nan 8.270 nan 0.000 0.436 56 Q N 0.415 120.200 119.800 -0.025 0.000 2.170 56 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 56 Q C 1.641 177.651 176.000 0.017 0.000 0.976 56 Q CA 1.170 56.965 55.803 -0.012 0.000 0.858 56 Q CB -0.344 28.388 28.738 -0.010 0.000 0.907 56 Q HN 0.408 nan 8.270 nan 0.000 0.433 57 N N 0.607 119.333 118.700 0.044 0.000 2.142 57 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 57 N C 1.724 177.255 175.510 0.034 0.000 1.023 57 N CA 0.561 53.637 53.050 0.042 0.000 0.852 57 N CB -0.275 38.252 38.487 0.066 0.000 0.998 57 N HN 0.141 nan 8.380 nan 0.000 0.424 58 L N 1.308 122.543 121.223 0.020 0.000 2.072 58 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 58 L C 1.596 178.439 176.870 -0.045 0.000 1.079 58 L CA 1.447 56.224 54.840 -0.104 0.000 0.752 58 L CB -0.604 41.157 42.059 -0.497 0.000 0.906 58 L HN 0.081 nan 8.230 nan 0.000 0.436 59 N N 0.123 118.832 118.700 0.015 0.000 2.084 59 N HA -0.154 4.585 4.740 -0.000 0.000 0.190 59 N C 1.823 177.376 175.510 0.072 0.000 1.030 59 N CA 1.610 54.691 53.050 0.051 0.000 0.849 59 N CB -0.467 38.056 38.487 0.060 0.000 1.012 59 N HN 0.501 nan 8.380 nan 0.000 0.423 60 A N 1.199 124.045 122.820 0.043 0.000 1.902 60 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 60 A C 2.397 180.004 177.584 0.038 0.000 1.181 60 A CA 0.913 52.971 52.037 0.035 0.000 0.623 60 A CB -0.727 18.282 19.000 0.016 0.000 0.818 60 A HN 0.213 nan 8.150 nan 0.000 0.443 61 L N -2.319 118.926 121.223 0.035 0.000 2.141 61 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 61 L C 2.470 179.370 176.870 0.050 0.000 1.094 61 L CA 1.285 56.141 54.840 0.026 0.000 0.763 61 L CB -0.532 41.534 42.059 0.013 0.000 0.908 61 L HN 0.588 nan 8.230 nan 0.000 0.437 62 Y N 0.862 121.121 120.300 -0.068 0.000 2.465 62 Y HA -0.274 4.276 4.550 -0.001 0.000 0.289 62 Y C 2.064 177.969 175.900 0.009 0.000 1.150 62 Y CA 1.240 59.289 58.100 -0.084 0.000 1.293 62 Y CB -0.022 38.331 38.460 -0.179 0.000 0.977 62 Y HN 0.251 nan 8.280 nan 0.000 0.556 63 D N -1.088 119.324 120.400 0.021 0.000 2.234 63 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 63 D C 2.110 178.376 176.300 -0.056 0.000 0.962 63 D CA 1.034 55.021 54.000 -0.022 0.000 0.855 63 D CB 0.186 40.993 40.800 0.012 0.000 0.951 63 D HN 0.303 nan 8.370 nan 0.000 0.500 64 V N -0.688 119.198 119.914 -0.047 0.000 2.436 64 V HA 0.052 4.171 4.120 -0.000 0.000 0.240 64 V C 1.200 177.252 176.094 -0.070 0.000 1.040 64 V CA 0.869 63.134 62.300 -0.058 0.000 1.052 64 V CB 0.449 32.242 31.823 -0.049 0.000 0.707 64 V HN 0.090 nan 8.190 nan 0.000 0.469 65 T N -2.614 111.912 114.554 -0.047 0.000 2.868 65 T HA 0.392 4.741 4.350 -0.000 0.000 0.306 65 T C -0.042 174.696 174.700 0.064 0.000 1.224 65 T CA -0.479 61.603 62.100 -0.031 0.000 1.012 65 T CB 1.604 70.448 68.868 -0.039 0.000 1.221 65 T HN 0.375 nan 8.240 nan 0.000 0.499 66 H N 1.013 119.981 119.070 -0.169 0.000 2.551 66 H HA 0.229 4.785 4.556 -0.000 0.000 0.271 66 H C 0.495 175.803 175.328 -0.032 0.000 0.984 66 H CA -0.231 55.757 56.048 -0.102 0.000 1.164 66 H CB 0.560 30.262 29.762 -0.101 0.000 1.437 66 H HN 0.065 nan 8.280 nan 0.000 0.550 67 K N 2.064 122.502 120.400 0.064 0.000 2.449 67 K HA 0.171 4.491 4.320 -0.000 0.000 0.237 67 K C -0.627 175.962 176.600 -0.018 0.000 1.265 67 K CA 0.183 56.479 56.287 0.016 0.000 1.193 67 K CB -0.255 32.239 32.500 -0.010 0.000 1.515 67 K HN 0.283 nan 8.250 nan 0.000 0.259 68 L N 1.955 123.164 121.223 -0.023 0.000 2.362 68 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 68 L C 0.029 176.837 176.870 -0.103 0.000 0.998 68 L CA -0.848 53.958 54.840 -0.056 0.000 0.820 68 L CB 1.740 43.775 42.059 -0.040 0.000 1.270 68 L HN 0.104 nan 8.230 nan 0.000 0.415 69 I N 2.978 123.468 120.570 -0.133 0.000 2.330 69 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 69 I C -0.738 175.285 176.117 -0.157 0.000 1.001 69 I CA -0.229 60.952 61.300 -0.199 0.000 1.193 69 I CB 1.463 39.299 38.000 -0.274 0.000 1.345 69 I HN 0.471 nan 8.210 nan 0.000 0.461 70 F N 6.644 126.437 119.950 -0.261 0.000 2.350 70 F HA 0.264 4.791 4.527 -0.000 0.000 0.365 70 F C 0.450 176.123 175.800 -0.212 0.000 1.122 70 F CA -0.548 57.313 58.000 -0.233 0.000 1.139 70 F CB 0.575 39.480 39.000 -0.158 0.000 1.220 70 F HN 0.467 nan 8.300 nan 0.000 0.499 71 Q N 5.662 125.135 119.800 -0.546 0.000 2.279 71 Q HA 0.208 4.548 4.340 -0.000 0.000 0.256 71 Q C 0.125 175.775 176.000 -0.583 0.000 0.937 71 Q CA -0.076 55.437 55.803 -0.484 0.000 0.933 71 Q CB 1.765 30.219 28.738 -0.474 0.000 1.189 71 Q HN 0.783 nan 8.270 nan 0.000 0.417 72 V N 1.477 121.114 119.914 -0.462 0.000 3.253 72 V HA 0.472 4.592 4.120 -0.000 0.000 0.320 72 V C 0.697 176.690 176.094 -0.168 0.000 1.442 72 V CA 0.019 62.066 62.300 -0.422 0.000 1.097 72 V CB 0.297 31.863 31.823 -0.429 0.000 1.008 72 V HN 0.593 nan 8.190 nan 0.000 0.463 73 G N 1.441 110.144 108.800 -0.162 0.000 2.432 73 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 73 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 73 G C -0.003 174.953 174.900 0.092 0.000 1.291 73 G CA 0.901 45.925 45.100 -0.127 0.000 0.863 73 G HN 1.316 nan 8.290 nan 0.000 0.560 74 S N 0.692 116.530 115.700 0.230 0.000 2.611 74 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 74 S C -0.025 174.734 174.600 0.264 0.000 1.156 74 S CA -0.926 57.450 58.200 0.293 0.000 0.817 74 S CB 0.959 64.262 63.200 0.171 0.000 1.122 74 S HN 0.454 nan 8.310 nan 0.000 0.466 75 L N 1.329 122.655 121.223 0.173 0.000 2.715 75 L HA 0.396 4.736 4.340 -0.000 0.000 0.238 75 L C 0.321 177.225 176.870 0.056 0.000 1.212 75 L CA 0.061 54.935 54.840 0.057 0.000 1.017 75 L CB -0.723 41.317 42.059 -0.032 0.000 1.269 75 L HN 0.628 nan 8.230 nan 0.000 0.452 76 N N 0.355 119.104 118.700 0.082 0.000 2.581 76 N HA 0.078 4.818 4.740 -0.000 0.000 0.279 76 N C 0.266 175.813 175.510 0.063 0.000 1.124 76 N CA -0.430 52.650 53.050 0.050 0.000 0.833 76 N CB 1.438 39.945 38.487 0.035 0.000 1.338 76 N HN -0.066 nan 8.380 nan 0.000 0.533 77 L N 3.548 124.806 121.223 0.057 0.000 2.261 77 L HA 0.015 4.355 4.340 -0.000 0.000 0.216 77 L C 1.342 178.206 176.870 -0.010 0.000 1.114 77 L CA 1.567 56.425 54.840 0.029 0.000 0.777 77 L CB -0.441 41.620 42.059 0.002 0.000 0.910 77 L HN 0.514 nan 8.230 nan 0.000 0.440 78 N N -0.027 118.671 118.700 -0.003 0.000 2.084 78 N HA -0.171 4.568 4.740 -0.000 0.000 0.190 78 N C 1.445 176.959 175.510 0.006 0.000 1.030 78 N CA 1.664 54.711 53.050 -0.005 0.000 0.849 78 N CB -0.371 38.113 38.487 -0.004 0.000 1.012 78 N HN 0.402 nan 8.380 nan 0.000 0.423 79 D N 0.489 120.899 120.400 0.017 0.000 2.144 79 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 79 D C 2.082 178.397 176.300 0.025 0.000 0.984 79 D CA 0.447 54.462 54.000 0.025 0.000 0.834 79 D CB -0.205 40.616 40.800 0.035 0.000 0.955 79 D HN 0.026 nan 8.370 nan 0.000 0.465 80 V N 1.318 121.241 119.914 0.015 0.000 2.295 80 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 80 V C 2.537 178.618 176.094 -0.022 0.000 1.049 80 V CA 1.203 63.492 62.300 -0.018 0.000 1.024 80 V CB -0.346 31.443 31.823 -0.057 0.000 0.648 80 V HN 0.198 nan 8.190 nan 0.000 0.447 81 M N -0.381 119.203 119.600 -0.026 0.000 2.149 81 M HA -0.198 4.281 4.480 -0.000 0.000 0.261 81 M C 2.192 178.515 176.300 0.038 0.000 1.064 81 M CA 1.770 57.063 55.300 -0.011 0.000 1.102 81 M CB -1.153 31.434 32.600 -0.021 0.000 1.369 81 M HN 0.545 nan 8.290 nan 0.000 0.408 82 E N 0.754 120.981 120.200 0.046 0.000 2.031 82 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 82 E C 2.138 178.829 176.600 0.151 0.000 0.994 82 E CA 1.120 57.564 56.400 0.074 0.000 0.800 82 E CB -0.033 29.694 29.700 0.045 0.000 0.752 82 E HN 0.462 nan 8.360 nan 0.000 0.447 83 L N 0.371 121.695 121.223 0.169 0.000 2.083 83 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 83 L C 2.580 179.702 176.870 0.420 0.000 1.083 83 L CA 0.709 55.759 54.840 0.349 0.000 0.752 83 L CB -0.370 41.839 42.059 0.250 0.000 0.899 83 L HN 0.124 nan 8.230 nan 0.000 0.433 84 V N 0.051 120.097 119.914 0.219 0.000 2.295 84 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 84 V C 2.485 178.674 176.094 0.158 0.000 1.049 84 V CA 1.863 64.271 62.300 0.180 0.000 1.024 84 V CB -0.510 31.362 31.823 0.083 0.000 0.648 84 V HN 0.424 nan 8.190 nan 0.000 0.447 85 K N -0.430 120.050 120.400 0.133 0.000 2.063 85 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 85 K C 2.079 178.751 176.600 0.119 0.000 1.048 85 K CA 2.085 58.431 56.287 0.099 0.000 0.928 85 K CB -0.461 32.088 32.500 0.082 0.000 0.713 85 K HN 0.526 nan 8.250 nan 0.000 0.442 86 F N 1.981 121.956 119.950 0.043 0.000 2.126 86 F HA -0.279 4.247 4.527 -0.000 0.000 0.299 86 F C 2.322 178.110 175.800 -0.020 0.000 1.096 86 F CA 1.845 59.849 58.000 0.007 0.000 1.255 86 F CB -0.309 38.701 39.000 0.016 0.000 0.997 86 F HN 0.032 nan 8.300 nan 0.000 0.479 87 S N 0.161 115.676 115.700 -0.308 0.000 2.428 87 S HA -0.167 4.302 4.470 -0.000 0.000 0.230 87 S C 1.604 176.146 174.600 -0.097 0.000 1.014 87 S CA 1.019 58.967 58.200 -0.421 0.000 0.957 87 S CB -0.817 62.378 63.200 -0.007 0.000 0.784 87 S HN 0.473 nan 8.310 nan 0.000 0.499 88 N N 1.797 120.498 118.700 0.003 0.000 2.443 88 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 88 N C 1.434 176.878 175.510 -0.110 0.000 1.037 88 N CA 1.137 54.160 53.050 -0.045 0.000 0.896 88 N CB -0.398 38.054 38.487 -0.058 0.000 0.959 88 N HN 0.584 nan 8.380 nan 0.000 0.442 89 E N -0.327 119.774 120.200 -0.165 0.000 2.489 89 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 89 E C -0.013 176.450 176.600 -0.230 0.000 1.057 89 E CA 0.210 56.504 56.400 -0.176 0.000 0.866 89 E CB 0.227 29.822 29.700 -0.175 0.000 0.916 89 E HN 0.248 nan 8.360 nan 0.000 0.500 90 M N -0.422 119.024 119.600 -0.257 0.000 2.664 90 M HA 0.239 4.719 4.480 -0.000 0.000 0.314 90 M C -0.792 175.465 176.300 -0.072 0.000 1.200 90 M CA -0.917 54.169 55.300 -0.356 0.000 0.916 90 M CB 1.780 33.912 32.600 -0.780 0.000 1.717 90 M HN -0.273 nan 8.290 nan 0.000 0.470 91 D N 2.781 123.153 120.400 -0.046 0.000 2.563 91 D HA 0.394 5.034 4.640 -0.000 0.000 0.222 91 D C -0.881 175.499 176.300 0.133 0.000 1.145 91 D CA -0.177 53.914 54.000 0.152 0.000 1.001 91 D CB -0.152 40.803 40.800 0.258 0.000 1.049 91 D HN 0.484 nan 8.370 nan 0.000 0.515 92 I N -1.598 118.985 120.570 0.022 0.000 3.133 92 I HA 0.362 4.532 4.170 -0.000 0.000 0.311 92 I C 0.543 176.633 176.117 -0.043 0.000 1.072 92 I CA -1.128 60.119 61.300 -0.089 0.000 1.015 92 I CB 1.172 39.003 38.000 -0.282 0.000 1.233 92 I HN -0.037 nan 8.210 nan 0.000 0.473 93 L N 1.604 122.813 121.223 -0.024 0.000 2.093 93 L HA 0.415 4.755 4.340 -0.000 0.000 0.208 93 L C 0.742 177.713 176.870 0.167 0.000 1.085 93 L CA 1.950 56.833 54.840 0.071 0.000 0.755 93 L CB -0.587 41.478 42.059 0.010 0.000 0.904 93 L HN 1.041 nan 8.230 nan 0.000 0.435 94 G N -2.656 106.154 108.800 0.017 0.000 2.315 94 G HA2 0.372 4.332 3.960 -0.000 0.000 0.294 94 G HA3 0.372 4.332 3.960 -0.000 0.000 0.294 94 G C -2.009 172.936 174.900 0.076 0.000 1.300 94 G CA 0.006 45.213 45.100 0.178 0.000 0.843 94 G HN 0.045 nan 8.290 nan 0.000 0.527 95 V N -0.534 119.518 119.914 0.229 0.000 2.769 95 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 95 V C -0.162 176.075 176.094 0.238 0.000 1.061 95 V CA 0.284 62.692 62.300 0.180 0.000 0.931 95 V CB 1.820 33.753 31.823 0.184 0.000 1.010 95 V HN 1.683 nan 8.190 nan 0.000 0.433 96 S N 3.634 119.419 115.700 0.142 0.000 2.618 96 S HA 0.836 5.306 4.470 -0.000 0.000 0.277 96 S C -1.113 173.608 174.600 0.202 0.000 1.138 96 S CA -0.012 58.347 58.200 0.266 0.000 0.844 96 S CB 1.993 65.423 63.200 0.383 0.000 1.127 96 S HN 1.401 nan 8.310 nan 0.000 0.474 97 S N 0.742 116.670 115.700 0.380 0.000 2.537 97 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 97 S C -1.241 173.659 174.600 0.499 0.000 1.148 97 S CA -0.715 57.667 58.200 0.303 0.000 0.868 97 S CB 0.597 63.927 63.200 0.216 0.000 1.115 97 S HN 0.971 nan 8.310 nan 0.000 0.461 98 H N 0.983 120.334 119.070 0.468 0.000 2.534 98 H HA 0.723 5.279 4.556 -0.000 0.000 0.364 98 H C 0.793 176.282 175.328 0.268 0.000 1.328 98 H CA -0.189 56.042 56.048 0.304 0.000 1.415 98 H CB 0.074 29.832 29.762 -0.007 0.000 1.573 98 H HN 0.548 nan 8.280 nan 0.000 0.601 99 S N 0.021 115.979 115.700 0.431 0.000 2.600 99 S HA 0.269 4.739 4.470 -0.000 0.000 0.265 99 S C -2.412 172.247 174.600 0.098 0.000 1.325 99 S CA -1.216 57.093 58.200 0.181 0.000 1.002 99 S CB 0.206 63.576 63.200 0.283 0.000 0.921 99 S HN 0.600 nan 8.310 nan 0.000 0.554 100 P HA 0.191 nan 4.420 nan 0.000 0.267 100 P C -0.856 176.648 177.300 0.339 0.000 1.201 100 P CA 0.237 63.286 63.100 -0.084 0.000 0.775 100 P CB -0.056 31.497 31.700 -0.245 0.000 0.854 101 Y N 0.213 120.655 120.300 0.237 0.000 2.715 101 Y HA 0.491 5.041 4.550 -0.000 0.000 0.331 101 Y C 0.964 177.049 175.900 0.308 0.000 1.197 101 Y CA -1.318 56.933 58.100 0.253 0.000 1.079 101 Y CB 0.003 38.516 38.460 0.089 0.000 1.298 101 Y HN 0.522 nan 8.280 nan 0.000 0.477 102 Y N -0.399 119.937 120.300 0.060 0.000 2.734 102 Y HA -0.382 4.168 4.550 -0.000 0.000 0.481 102 Y C -0.515 175.256 175.900 -0.216 0.000 1.145 102 Y CA 1.113 59.096 58.100 -0.195 0.000 2.851 102 Y CB -1.688 36.457 38.460 -0.525 0.000 1.011 102 Y HN 0.594 nan 8.280 nan 0.000 0.572 103 F N 5.494 125.559 119.950 0.192 0.000 2.533 103 F HA 0.310 4.837 4.527 -0.000 0.000 0.378 103 F C -1.624 174.229 175.800 0.088 0.000 1.070 103 F CA -1.099 56.980 58.000 0.132 0.000 1.172 103 F CB -0.027 39.084 39.000 0.186 0.000 1.085 103 F HN -0.050 nan 8.300 nan 0.000 0.552 104 P HA 0.309 nan 4.420 nan 0.000 0.281 104 P C -0.579 176.797 177.300 0.126 0.000 1.264 104 P CA -0.601 62.517 63.100 0.030 0.000 0.824 104 P CB 1.007 32.648 31.700 -0.098 0.000 1.092 105 R N -1.129 119.439 120.500 0.113 0.000 3.651 105 R HA -0.130 4.209 4.340 -0.000 0.000 0.292 105 R C -0.216 176.120 176.300 0.060 0.000 1.161 105 R CA 0.159 56.312 56.100 0.089 0.000 0.787 105 R CB -2.394 27.920 30.300 0.024 0.000 1.249 105 R HN 0.472 nan 8.270 nan 0.000 0.476 106 L N 1.264 122.575 121.223 0.147 0.000 2.349 106 L HA 0.319 4.658 4.340 -0.000 0.000 0.275 106 L C -1.446 175.251 176.870 -0.289 0.000 1.115 106 L CA -1.981 52.762 54.840 -0.163 0.000 0.820 106 L CB 0.397 42.393 42.059 -0.104 0.000 1.135 106 L HN -0.195 nan 8.230 nan 0.000 0.445 107 P HA -0.047 nan 4.420 nan 0.000 0.269 107 P C 0.437 177.624 177.300 -0.188 0.000 1.217 107 P CA -0.108 62.766 63.100 -0.377 0.000 0.783 107 P CB 0.615 32.012 31.700 -0.505 0.000 0.898 108 E N 1.919 122.087 120.200 -0.053 0.000 2.150 108 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 108 E C 1.539 178.186 176.600 0.078 0.000 0.985 108 E CA 1.045 57.455 56.400 0.016 0.000 0.814 108 E CB -0.005 29.724 29.700 0.048 0.000 0.752 108 E HN 0.440 nan 8.360 nan 0.000 0.466 109 K N -0.356 120.110 120.400 0.110 0.000 2.280 109 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 109 K C 1.677 178.448 176.600 0.284 0.000 1.047 109 K CA 1.098 57.493 56.287 0.179 0.000 0.942 109 K CB -0.297 32.306 32.500 0.171 0.000 0.739 109 K HN 0.039 nan 8.250 nan 0.000 0.457 110 F N 1.602 121.541 119.950 -0.018 0.000 2.146 110 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 110 F C 1.937 177.723 175.800 -0.022 0.000 1.096 110 F CA 0.617 58.596 58.000 -0.036 0.000 1.275 110 F CB -0.588 38.358 39.000 -0.091 0.000 1.008 110 F HN -0.086 nan 8.300 nan 0.000 0.480 111 L N -0.148 121.166 121.223 0.152 0.000 2.056 111 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 111 L C 2.616 179.646 176.870 0.267 0.000 1.078 111 L CA 1.796 56.709 54.840 0.121 0.000 0.749 111 L CB -1.763 40.338 42.059 0.069 0.000 0.901 111 L HN 0.081 nan 8.230 nan 0.000 0.433 112 A N -0.725 122.229 122.820 0.223 0.000 1.902 112 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 112 A C 2.372 180.076 177.584 0.199 0.000 1.181 112 A CA 1.584 53.754 52.037 0.222 0.000 0.623 112 A CB -0.388 18.703 19.000 0.151 0.000 0.818 112 A HN 0.362 nan 8.150 nan 0.000 0.443 113 K N -1.772 118.717 120.400 0.147 0.000 2.057 113 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 113 K C 1.948 178.597 176.600 0.081 0.000 1.050 113 K CA 1.535 57.872 56.287 0.083 0.000 0.935 113 K CB -0.399 32.111 32.500 0.017 0.000 0.715 113 K HN 0.607 nan 8.250 nan 0.000 0.439 114 Y N 0.771 121.043 120.300 -0.047 0.000 2.053 114 Y HA -0.357 4.193 4.550 -0.001 0.000 0.277 114 Y C 1.982 177.813 175.900 -0.115 0.000 1.159 114 Y CA 1.777 59.798 58.100 -0.130 0.000 1.125 114 Y CB -0.531 37.795 38.460 -0.225 0.000 0.969 114 Y HN 0.024 nan 8.280 nan 0.000 0.492 115 Y N 0.368 120.743 120.300 0.125 0.000 2.293 115 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 115 Y C 2.632 178.518 175.900 -0.024 0.000 1.137 115 Y CA 1.732 59.846 58.100 0.022 0.000 1.202 115 Y CB -0.683 37.854 38.460 0.129 0.000 0.990 115 Y HN 0.302 nan 8.280 nan 0.000 0.537 116 E N 0.141 120.431 120.200 0.151 0.000 2.153 116 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 116 E C 1.875 178.485 176.600 0.016 0.000 0.988 116 E CA 1.226 57.674 56.400 0.079 0.000 0.811 116 E CB 0.084 29.827 29.700 0.072 0.000 0.746 116 E HN 0.347 nan 8.360 nan 0.000 0.466 117 E N 0.223 120.401 120.200 -0.036 0.000 2.112 117 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 117 E C 1.797 178.345 176.600 -0.087 0.000 0.979 117 E CA 0.657 57.014 56.400 -0.071 0.000 0.814 117 E CB -0.031 29.604 29.700 -0.108 0.000 0.762 117 E HN 0.321 nan 8.360 nan 0.000 0.460 118 I N 0.277 120.768 120.570 -0.131 0.000 2.179 118 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 118 I C 2.273 178.387 176.117 -0.005 0.000 1.088 118 I CA 1.191 62.434 61.300 -0.096 0.000 1.357 118 I CB -0.346 37.586 38.000 -0.113 0.000 1.051 118 I HN 0.159 nan 8.210 nan 0.000 0.409 119 A N 0.475 123.311 122.820 0.027 0.000 1.930 119 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 119 A C 2.431 180.026 177.584 0.018 0.000 1.175 119 A CA 1.493 53.552 52.037 0.038 0.000 0.627 119 A CB -0.605 18.424 19.000 0.048 0.000 0.815 119 A HN 0.339 nan 8.150 nan 0.000 0.443 120 R N -0.593 119.911 120.500 0.006 0.000 2.081 120 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 120 R C 1.588 177.886 176.300 -0.004 0.000 1.131 120 R CA 1.661 57.761 56.100 -0.001 0.000 0.960 120 R CB -0.164 30.132 30.300 -0.008 0.000 0.856 120 R HN 0.444 nan 8.270 nan 0.000 0.436 121 I N -0.028 120.538 120.570 -0.006 0.000 2.703 121 I HA -0.006 4.163 4.170 -0.000 0.000 0.259 121 I C 1.137 177.258 176.117 0.008 0.000 1.151 121 I CA 0.483 61.782 61.300 -0.003 0.000 1.470 121 I CB -0.626 37.370 38.000 -0.007 0.000 1.112 121 I HN 0.029 nan 8.210 nan 0.000 0.437 122 S N 1.002 116.715 115.700 0.022 0.000 2.565 122 S HA 0.133 4.603 4.470 -0.000 0.000 0.276 122 S C 1.223 175.830 174.600 0.010 0.000 1.326 122 S CA -0.044 58.182 58.200 0.043 0.000 1.045 122 S CB 0.699 63.954 63.200 0.091 0.000 0.918 122 S HN 0.364 nan 8.310 nan 0.000 0.505 123 S N 3.315 118.990 115.700 -0.043 0.000 2.539 123 S HA 0.271 4.740 4.470 -0.000 0.000 0.221 123 S C 0.345 174.836 174.600 -0.181 0.000 0.987 123 S CA -0.419 57.710 58.200 -0.119 0.000 0.929 123 S CB -0.185 62.909 63.200 -0.178 0.000 0.832 123 S HN 0.778 nan 8.310 nan 0.000 0.492 124 H N 1.769 120.861 119.070 0.036 0.000 2.508 124 H HA 0.495 5.050 4.556 -0.000 0.000 0.344 124 H C 0.035 175.408 175.328 0.075 0.000 1.192 124 H CA -0.564 55.521 56.048 0.062 0.000 1.290 124 H CB 1.388 31.201 29.762 0.085 0.000 1.571 124 H HN 0.170 nan 8.280 nan 0.000 0.555 125 S N 1.357 117.210 115.700 0.254 0.000 2.552 125 S HA -0.007 4.462 4.470 -0.000 0.000 0.289 125 S C 0.232 174.922 174.600 0.151 0.000 1.304 125 S CA -0.429 57.850 58.200 0.130 0.000 1.063 125 S CB 0.162 63.417 63.200 0.092 0.000 0.848 125 S HN 0.234 nan 8.310 nan 0.000 0.499 126 L N 4.247 125.495 121.223 0.042 0.000 2.276 126 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 126 L C -1.354 175.511 176.870 -0.009 0.000 1.061 126 L CA -0.109 54.782 54.840 0.086 0.000 0.807 126 L CB 0.012 42.106 42.059 0.058 0.000 1.177 126 L HN 0.568 nan 8.230 nan 0.000 0.429 127 Y N 5.590 125.964 120.300 0.123 0.000 2.328 127 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 127 Y C -0.056 175.937 175.900 0.154 0.000 0.966 127 Y CA -0.887 57.295 58.100 0.136 0.000 1.136 127 Y CB 1.392 39.969 38.460 0.195 0.000 1.170 127 Y HN 0.319 nan 8.280 nan 0.000 0.470 128 I N 4.619 125.294 120.570 0.174 0.000 2.325 128 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 128 I C -0.562 175.720 176.117 0.275 0.000 1.019 128 I CA -0.905 60.463 61.300 0.113 0.000 1.302 128 I CB 0.445 38.343 38.000 -0.171 0.000 1.401 128 I HN 0.515 nan 8.210 nan 0.000 0.485 129 Y N 7.091 127.551 120.300 0.266 0.000 2.504 129 Y HA 0.335 4.885 4.550 -0.001 0.000 0.339 129 Y C -0.171 175.910 175.900 0.302 0.000 0.974 129 Y CA -1.571 56.694 58.100 0.276 0.000 1.232 129 Y CB 0.552 39.272 38.460 0.433 0.000 1.108 129 Y HN 0.570 nan 8.280 nan 0.000 0.509 130 N N 5.404 124.300 118.700 0.327 0.000 2.485 130 N HA 0.160 4.900 4.740 -0.000 0.000 0.243 130 N C -2.000 173.623 175.510 0.188 0.000 0.987 130 N CA -0.178 53.013 53.050 0.235 0.000 0.940 130 N CB 0.204 38.856 38.487 0.275 0.000 1.122 130 N HN 0.459 nan 8.380 nan 0.000 0.509 131 Y N 6.378 126.629 120.300 -0.082 0.000 2.592 131 Y HA 0.436 4.986 4.550 -0.000 0.000 0.354 131 Y C -2.203 173.654 175.900 -0.072 0.000 1.063 131 Y CA -2.541 55.484 58.100 -0.125 0.000 1.205 131 Y CB 1.071 39.316 38.460 -0.358 0.000 1.106 131 Y HN 0.543 nan 8.280 nan 0.000 0.649 132 P HA -0.156 nan 4.420 nan 0.000 0.216 132 P C 1.445 178.711 177.300 -0.057 0.000 1.150 132 P CA 2.272 65.402 63.100 0.049 0.000 0.837 132 P CB 0.284 32.006 31.700 0.037 0.000 0.786 133 A N -0.686 122.114 122.820 -0.033 0.000 2.070 133 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 133 A C 2.159 179.548 177.584 -0.326 0.000 1.159 133 A CA 1.934 53.898 52.037 -0.122 0.000 0.656 133 A CB -1.199 17.808 19.000 0.012 0.000 0.800 133 A HN 0.245 nan 8.150 nan 0.000 0.453 134 A N -1.094 121.362 122.820 -0.606 0.000 1.944 134 A HA 0.139 4.459 4.320 -0.000 0.000 0.207 134 A C 2.307 179.679 177.584 -0.353 0.000 1.265 134 A CA 1.706 53.349 52.037 -0.657 0.000 0.712 134 A CB -0.735 17.526 19.000 -1.232 0.000 0.915 134 A HN 0.658 nan 8.150 nan 0.000 0.470 135 T N -4.568 109.836 114.554 -0.250 0.000 3.035 135 T HA 0.372 4.722 4.350 -0.000 0.000 0.259 135 T C 1.521 176.197 174.700 -0.040 0.000 1.078 135 T CA 1.384 63.474 62.100 -0.017 0.000 1.132 135 T CB 0.106 69.053 68.868 0.132 0.000 0.900 135 T HN 1.722 nan 8.240 nan 0.000 0.480 136 G N 0.245 108.944 108.800 -0.169 0.000 2.175 136 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.244 136 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.244 136 G C -0.233 174.349 174.900 -0.529 0.000 0.982 136 G CA 0.174 45.052 45.100 -0.371 0.000 0.641 136 G HN 0.641 nan 8.290 nan 0.000 0.527 137 Y N 0.129 120.455 120.300 0.043 0.000 2.477 137 Y HA 0.632 5.182 4.550 -0.001 0.000 0.347 137 Y C -0.416 175.547 175.900 0.106 0.000 0.981 137 Y CA -1.439 56.707 58.100 0.077 0.000 1.033 137 Y CB 2.050 40.573 38.460 0.106 0.000 1.245 137 Y HN 0.072 nan 8.280 nan 0.000 0.455 138 D N 2.248 122.816 120.400 0.281 0.000 2.256 138 D HA 0.435 5.074 4.640 -0.000 0.000 0.240 138 D C -0.928 175.546 176.300 0.290 0.000 1.062 138 D CA -0.269 53.888 54.000 0.260 0.000 0.832 138 D CB 0.934 41.861 40.800 0.213 0.000 1.135 138 D HN 0.442 nan 8.370 nan 0.000 0.484 139 I N 6.267 127.029 120.570 0.320 0.000 2.291 139 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 139 I C -1.827 174.469 176.117 0.298 0.000 1.064 139 I CA -1.607 59.860 61.300 0.278 0.000 1.269 139 I CB 0.986 39.125 38.000 0.232 0.000 1.418 139 I HN 0.226 nan 8.210 nan 0.000 0.485 140 P HA 0.284 nan 4.420 nan 0.000 0.279 140 P C -2.342 175.053 177.300 0.159 0.000 1.252 140 P CA -1.874 61.316 63.100 0.151 0.000 0.811 140 P CB 0.524 32.278 31.700 0.091 0.000 1.035 141 P HA -0.157 nan 4.420 nan 0.000 0.217 141 P C 1.617 178.957 177.300 0.066 0.000 1.148 141 P CA 1.635 64.805 63.100 0.116 0.000 0.828 141 P CB -0.314 31.417 31.700 0.052 0.000 0.783 142 S N -0.264 115.467 115.700 0.051 0.000 2.368 142 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 142 S C 1.860 176.490 174.600 0.051 0.000 1.044 142 S CA 1.456 59.683 58.200 0.044 0.000 1.062 142 S CB -1.201 62.026 63.200 0.045 0.000 0.931 142 S HN 0.191 nan 8.310 nan 0.000 0.440 143 I N 1.065 121.676 120.570 0.067 0.000 2.353 143 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 143 I C 1.911 178.055 176.117 0.046 0.000 1.119 143 I CA 0.978 62.321 61.300 0.072 0.000 1.417 143 I CB -0.368 37.694 38.000 0.102 0.000 1.078 143 I HN 0.216 nan 8.210 nan 0.000 0.421 144 L N 0.407 121.647 121.223 0.029 0.000 2.291 144 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 144 L C 2.305 179.173 176.870 -0.003 0.000 1.120 144 L CA 0.923 55.756 54.840 -0.012 0.000 0.799 144 L CB -0.560 41.480 42.059 -0.033 0.000 0.925 144 L HN 0.163 nan 8.230 nan 0.000 0.446 145 K N -0.076 120.333 120.400 0.015 0.000 2.218 145 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 145 K C 2.219 178.824 176.600 0.007 0.000 1.046 145 K CA 1.440 57.733 56.287 0.010 0.000 0.933 145 K CB -0.059 32.450 32.500 0.015 0.000 0.728 145 K HN 0.219 nan 8.250 nan 0.000 0.454 146 S N 0.819 116.528 115.700 0.014 0.000 2.356 146 S HA 0.050 4.519 4.470 -0.000 0.000 0.219 146 S C 0.852 175.459 174.600 0.011 0.000 1.036 146 S CA 0.285 58.495 58.200 0.016 0.000 0.965 146 S CB -0.080 63.137 63.200 0.028 0.000 0.864 146 S HN 0.120 nan 8.310 nan 0.000 0.471 147 L N 2.957 124.186 121.223 0.010 0.000 2.482 147 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 147 L C -2.081 174.783 176.870 -0.011 0.000 1.228 147 L CA -1.150 53.694 54.840 0.006 0.000 0.827 147 L CB -0.408 41.653 42.059 0.003 0.000 1.099 147 L HN 0.096 nan 8.230 nan 0.000 0.494 148 P HA 0.177 nan 4.420 nan 0.000 0.219 148 P C -0.603 176.671 177.300 -0.042 0.000 1.847 148 P CA -0.189 62.898 63.100 -0.021 0.000 1.059 148 P CB 0.355 32.050 31.700 -0.007 0.000 1.900 149 V N 3.202 123.075 119.914 -0.068 0.000 2.555 149 V HA 0.097 4.216 4.120 -0.000 0.000 0.286 149 V C 1.851 177.851 176.094 -0.156 0.000 1.044 149 V CA 0.253 62.484 62.300 -0.115 0.000 1.026 149 V CB 1.630 33.375 31.823 -0.129 0.000 0.981 149 V HN 0.344 nan 8.190 nan 0.000 0.480 150 K N 2.954 123.199 120.400 -0.258 0.000 2.214 150 K HA 0.300 4.620 4.320 -0.000 0.000 0.201 150 K C 0.699 177.072 176.600 -0.378 0.000 1.049 150 K CA 0.851 56.948 56.287 -0.317 0.000 0.978 150 K CB 0.608 32.854 32.500 -0.424 0.000 0.842 150 K HN 0.846 nan 8.250 nan 0.000 0.474 151 G N 0.643 109.124 108.800 -0.531 0.000 2.672 151 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 151 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 151 G C -1.543 173.307 174.900 -0.085 0.000 1.375 151 G CA -0.758 44.185 45.100 -0.262 0.000 0.890 151 G HN 0.104 nan 8.290 nan 0.000 0.476 152 I N 0.563 121.105 120.570 -0.047 0.000 2.499 152 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 152 I C -0.320 175.842 176.117 0.074 0.000 1.048 152 I CA -0.766 60.487 61.300 -0.078 0.000 1.062 152 I CB 2.545 40.301 38.000 -0.408 0.000 1.238 152 I HN 0.345 nan 8.210 nan 0.000 0.426 153 K N 4.959 125.438 120.400 0.132 0.000 2.281 153 K HA 0.282 4.601 4.320 -0.000 0.000 0.272 153 K C -1.174 175.515 176.600 0.148 0.000 1.048 153 K CA -0.370 55.976 56.287 0.098 0.000 0.898 153 K CB 0.969 33.352 32.500 -0.195 0.000 1.128 153 K HN 0.463 nan 8.250 nan 0.000 0.460 154 D N 3.429 123.910 120.400 0.135 0.000 2.472 154 D HA 0.141 4.780 4.640 -0.000 0.000 0.234 154 D C -1.095 175.272 176.300 0.112 0.000 1.088 154 D CA -0.254 53.862 54.000 0.194 0.000 0.882 154 D CB 1.118 42.111 40.800 0.322 0.000 1.037 154 D HN 0.341 nan 8.370 nan 0.000 0.520 155 T N 4.417 118.997 114.554 0.042 0.000 2.739 155 T HA 0.371 4.720 4.350 -0.000 0.000 0.298 155 T C -0.260 174.415 174.700 -0.041 0.000 0.929 155 T CA -0.524 61.503 62.100 -0.121 0.000 1.014 155 T CB 0.016 68.570 68.868 -0.524 0.000 0.914 155 T HN 0.298 nan 8.240 nan 0.000 0.509 156 N N 1.753 120.445 118.700 -0.012 0.000 2.647 156 N HA 0.059 4.799 4.740 -0.000 0.000 0.259 156 N C 0.090 175.598 175.510 -0.002 0.000 1.098 156 N CA -0.457 52.583 53.050 -0.016 0.000 0.984 156 N CB 1.782 40.230 38.487 -0.064 0.000 1.683 156 N HN 0.189 nan 8.380 nan 0.000 0.501 157 Q N 0.085 119.882 119.800 -0.006 0.000 2.432 157 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 157 Q C -0.481 175.519 176.000 -0.001 0.000 0.945 157 Q CA 0.703 56.509 55.803 0.004 0.000 0.924 157 Q CB -0.001 28.741 28.738 0.006 0.000 1.016 157 Q HN 0.496 nan 8.270 nan 0.000 0.503 158 D N 0.615 121.011 120.400 -0.007 0.000 2.393 158 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 158 D C 0.961 177.286 176.300 0.042 0.000 1.192 158 D CA -0.073 53.931 54.000 0.007 0.000 0.882 158 D CB 0.442 41.250 40.800 0.014 0.000 1.038 158 D HN 0.020 nan 8.370 nan 0.000 0.499 159 L N 3.048 124.276 121.223 0.009 0.000 2.131 159 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 159 L C 2.314 179.199 176.870 0.024 0.000 1.092 159 L CA 1.175 56.027 54.840 0.020 0.000 0.759 159 L CB -0.191 41.850 42.059 -0.030 0.000 0.903 159 L HN 0.464 nan 8.230 nan 0.000 0.435 160 A N -1.165 121.658 122.820 0.006 0.000 2.019 160 A HA -0.271 4.048 4.320 -0.000 0.000 0.219 160 A C 2.236 179.812 177.584 -0.013 0.000 1.164 160 A CA 1.491 53.521 52.037 -0.011 0.000 0.644 160 A CB -0.806 18.182 19.000 -0.021 0.000 0.805 160 A HN 0.505 nan 8.150 nan 0.000 0.449 161 H N 0.183 119.209 119.070 -0.073 0.000 2.357 161 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 161 H C 2.079 177.316 175.328 -0.151 0.000 1.082 161 H CA 1.847 57.820 56.048 -0.126 0.000 1.342 161 H CB 0.016 29.732 29.762 -0.077 0.000 1.389 161 H HN 0.442 nan 8.280 nan 0.000 0.511 162 S N 0.694 116.473 115.700 0.132 0.000 2.368 162 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 162 S C 2.210 176.855 174.600 0.075 0.000 1.029 162 S CA 0.839 59.154 58.200 0.192 0.000 0.988 162 S CB -0.311 62.999 63.200 0.183 0.000 0.838 162 S HN 0.239 nan 8.310 nan 0.000 0.462 163 L N 2.092 123.320 121.223 0.008 0.000 2.191 163 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 163 L C 2.158 178.991 176.870 -0.062 0.000 1.103 163 L CA 1.596 56.426 54.840 -0.017 0.000 0.769 163 L CB -0.596 41.450 42.059 -0.021 0.000 0.908 163 L HN 0.318 nan 8.230 nan 0.000 0.438 164 E N -1.929 118.178 120.200 -0.155 0.000 2.150 164 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 164 E C 1.955 178.435 176.600 -0.201 0.000 0.985 164 E CA 0.978 57.246 56.400 -0.220 0.000 0.814 164 E CB -0.110 29.382 29.700 -0.346 0.000 0.752 164 E HN 0.556 nan 8.360 nan 0.000 0.466 165 Y N 1.055 121.276 120.300 -0.133 0.000 2.114 165 Y HA -0.169 4.380 4.550 -0.000 0.000 0.284 165 Y C 2.410 178.257 175.900 -0.088 0.000 1.143 165 Y CA 1.033 59.068 58.100 -0.110 0.000 1.135 165 Y CB -0.320 38.083 38.460 -0.095 0.000 0.980 165 Y HN -0.108 nan 8.280 nan 0.000 0.499 166 K N 0.022 120.470 120.400 0.081 0.000 2.034 166 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 166 K C 1.940 178.537 176.600 -0.006 0.000 1.051 166 K CA 1.480 57.772 56.287 0.010 0.000 0.931 166 K CB -0.875 31.618 32.500 -0.011 0.000 0.715 166 K HN 0.222 nan 8.250 nan 0.000 0.446 167 L N 1.590 122.802 121.223 -0.017 0.000 1.970 167 L HA -0.206 4.133 4.340 -0.000 0.000 0.212 167 L C 1.847 178.704 176.870 -0.021 0.000 1.071 167 L CA 1.766 56.590 54.840 -0.026 0.000 0.751 167 L CB -1.090 40.944 42.059 -0.042 0.000 0.889 167 L HN 0.187 nan 8.230 nan 0.000 0.432 168 N N -0.775 117.913 118.700 -0.020 0.000 2.457 168 N HA 0.027 4.767 4.740 -0.000 0.000 0.180 168 N C 0.426 175.940 175.510 0.006 0.000 1.050 168 N CA 0.582 53.625 53.050 -0.011 0.000 0.906 168 N CB 0.064 38.538 38.487 -0.022 0.000 0.968 168 N HN 0.247 nan 8.380 nan 0.000 0.445 169 L N 1.434 122.667 121.223 0.016 0.000 2.581 169 L HA 0.382 4.722 4.340 -0.000 0.000 0.241 169 L C -2.403 174.458 176.870 -0.015 0.000 1.265 169 L CA -1.699 53.144 54.840 0.005 0.000 0.954 169 L CB 1.178 43.246 42.059 0.016 0.000 1.269 169 L HN -0.298 nan 8.230 nan 0.000 0.475 170 P HA -0.036 nan 4.420 nan 0.000 0.264 170 P C 1.123 178.405 177.300 -0.031 0.000 1.173 170 P CA 1.208 64.294 63.100 -0.022 0.000 0.761 170 P CB 0.744 32.433 31.700 -0.018 0.000 0.794 171 G N 0.802 109.581 108.800 -0.036 0.000 2.304 171 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 171 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 171 G C 0.203 175.065 174.900 -0.063 0.000 1.014 171 G CA 0.153 45.228 45.100 -0.042 0.000 0.619 171 G HN 0.579 nan 8.290 nan 0.000 0.525 172 V N 2.584 122.453 119.914 -0.076 0.000 2.686 172 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 172 V C 0.604 176.609 176.094 -0.149 0.000 1.055 172 V CA -0.372 61.859 62.300 -0.115 0.000 1.050 172 V CB 1.542 33.295 31.823 -0.117 0.000 0.984 172 V HN 0.248 nan 8.190 nan 0.000 0.482 173 K N 3.568 123.846 120.400 -0.203 0.000 2.234 173 K HA 0.513 4.832 4.320 -0.000 0.000 0.282 173 K C -0.756 175.530 176.600 -0.524 0.000 1.039 173 K CA -0.286 55.795 56.287 -0.342 0.000 0.928 173 K CB 1.675 33.999 32.500 -0.294 0.000 1.039 173 K HN 0.412 nan 8.250 nan 0.000 0.470 174 V N 4.351 123.923 119.914 -0.571 0.000 2.540 174 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 174 V C -1.218 174.547 176.094 -0.548 0.000 1.035 174 V CA -0.915 61.123 62.300 -0.436 0.000 0.873 174 V CB 1.014 32.755 31.823 -0.136 0.000 0.992 174 V HN 0.556 nan 8.190 nan 0.000 0.428 175 Y N 2.475 122.781 120.300 0.010 0.000 2.406 175 Y HA 0.440 4.990 4.550 -0.000 0.000 0.340 175 Y C 0.234 176.130 175.900 -0.008 0.000 0.975 175 Y CA -0.857 57.238 58.100 -0.007 0.000 1.056 175 Y CB 1.480 39.916 38.460 -0.039 0.000 1.210 175 Y HN 0.573 nan 8.280 nan 0.000 0.448 176 N N 1.136 119.917 118.700 0.134 0.000 2.499 176 N HA 0.198 4.938 4.740 -0.000 0.000 0.281 176 N C 0.621 176.148 175.510 0.028 0.000 1.098 176 N CA 0.159 53.260 53.050 0.085 0.000 0.979 176 N CB 1.819 40.355 38.487 0.080 0.000 1.121 176 N HN 1.045 nan 8.380 nan 0.000 0.466 177 G N 1.111 109.902 108.800 -0.016 0.000 3.284 177 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.236 177 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.236 177 G C 0.311 175.147 174.900 -0.107 0.000 1.158 177 G CA -0.117 44.930 45.100 -0.088 0.000 0.774 177 G HN 0.501 nan 8.290 nan 0.000 0.545 178 S N 0.224 115.880 115.700 -0.073 0.000 2.499 178 S HA 0.214 4.683 4.470 -0.000 0.000 0.279 178 S C 1.338 175.861 174.600 -0.129 0.000 1.219 178 S CA -0.759 57.386 58.200 -0.092 0.000 1.062 178 S CB 0.667 63.843 63.200 -0.039 0.000 0.978 178 S HN 0.230 nan 8.310 nan 0.000 0.489 179 N N 2.774 121.321 118.700 -0.256 0.000 2.244 179 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 179 N C 1.667 177.035 175.510 -0.237 0.000 1.016 179 N CA 1.777 54.591 53.050 -0.393 0.000 0.866 179 N CB -0.535 37.337 38.487 -1.025 0.000 0.980 179 N HN 0.850 nan 8.380 nan 0.000 0.430 180 T N -1.769 112.693 114.554 -0.154 0.000 3.148 180 T HA 0.183 4.532 4.350 -0.000 0.000 0.253 180 T C 1.371 176.108 174.700 0.062 0.000 1.134 180 T CA 0.280 62.355 62.100 -0.041 0.000 1.051 180 T CB -0.128 68.734 68.868 -0.011 0.000 0.959 180 T HN 0.101 nan 8.240 nan 0.000 0.525 181 L N -0.369 120.898 121.223 0.074 0.000 3.184 181 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 181 L C 1.677 178.633 176.870 0.142 0.000 1.218 181 L CA -0.221 54.755 54.840 0.226 0.000 1.028 181 L CB -0.033 42.158 42.059 0.220 0.000 1.400 181 L HN 0.149 nan 8.230 nan 0.000 0.591 182 I N 0.115 120.708 120.570 0.038 0.000 2.113 182 I HA -0.413 3.757 4.170 -0.000 0.000 0.242 182 I C 2.541 178.668 176.117 0.018 0.000 1.064 182 I CA 2.208 63.517 61.300 0.015 0.000 1.320 182 I CB -0.326 37.665 38.000 -0.015 0.000 1.028 182 I HN 0.330 nan 8.210 nan 0.000 0.406 183 Y N 1.124 121.319 120.300 -0.175 0.000 2.069 183 Y HA -0.392 4.158 4.550 -0.000 0.000 0.278 183 Y C 2.526 178.312 175.900 -0.189 0.000 1.175 183 Y CA 2.029 59.980 58.100 -0.249 0.000 1.134 183 Y CB -0.584 37.611 38.460 -0.440 0.000 0.965 183 Y HN 0.085 nan 8.280 nan 0.000 0.498 184 Y N -0.263 120.057 120.300 0.034 0.000 2.181 184 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 184 Y C 2.816 178.669 175.900 -0.078 0.000 1.146 184 Y CA 1.475 59.541 58.100 -0.057 0.000 1.164 184 Y CB -1.109 37.384 38.460 0.055 0.000 0.982 184 Y HN 0.085 nan 8.280 nan 0.000 0.515 185 S N 0.193 115.964 115.700 0.118 0.000 2.382 185 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 185 S C 1.946 176.551 174.600 0.008 0.000 1.027 185 S CA 1.213 59.452 58.200 0.064 0.000 0.991 185 S CB -0.619 62.622 63.200 0.068 0.000 0.823 185 S HN 0.375 nan 8.310 nan 0.000 0.469 186 L N 0.577 121.775 121.223 -0.041 0.000 2.465 186 L HA 0.102 4.441 4.340 -0.000 0.000 0.224 186 L C 1.313 178.121 176.870 -0.104 0.000 1.145 186 L CA 0.648 55.448 54.840 -0.065 0.000 0.834 186 L CB -0.305 41.705 42.059 -0.082 0.000 0.944 186 L HN 0.266 nan 8.230 nan 0.000 0.451 187 L N -1.552 119.590 121.223 -0.135 0.000 2.728 187 L HA 0.126 4.466 4.340 -0.000 0.000 0.238 187 L C 1.453 178.290 176.870 -0.055 0.000 1.143 187 L CA 0.270 55.032 54.840 -0.130 0.000 0.937 187 L CB 0.222 42.145 42.059 -0.226 0.000 1.225 187 L HN 0.283 nan 8.230 nan 0.000 0.507 188 S N -2.519 113.164 115.700 -0.027 0.000 2.597 188 S HA 0.263 4.732 4.470 -0.000 0.000 0.275 188 S C 0.368 174.961 174.600 -0.012 0.000 1.040 188 S CA -0.441 57.752 58.200 -0.012 0.000 1.187 188 S CB 0.454 63.657 63.200 0.005 0.000 0.988 188 S HN 0.058 nan 8.310 nan 0.000 0.490 189 L N 1.762 122.981 121.223 -0.006 0.000 2.578 189 L HA 0.573 4.913 4.340 -0.000 0.000 0.259 189 L C 0.512 177.365 176.870 -0.028 0.000 1.082 189 L CA -0.807 54.021 54.840 -0.020 0.000 0.843 189 L CB 0.444 42.504 42.059 0.002 0.000 1.535 189 L HN 0.060 nan 8.230 nan 0.000 0.510 190 D N -0.236 120.116 120.400 -0.081 0.000 2.339 190 D HA 0.235 4.875 4.640 -0.000 0.000 0.217 190 D C 0.532 176.936 176.300 0.174 0.000 1.050 190 D CA 0.547 54.519 54.000 -0.047 0.000 0.856 190 D CB 1.112 41.765 40.800 -0.245 0.000 0.922 190 D HN 0.671 nan 8.370 nan 0.000 0.518 191 G N 0.006 108.942 108.800 0.225 0.000 2.350 191 G HA2 0.256 4.216 3.960 -0.000 0.000 0.276 191 G HA3 0.256 4.216 3.960 -0.000 0.000 0.276 191 G C -1.465 173.582 174.900 0.245 0.000 1.313 191 G CA -0.242 45.030 45.100 0.287 0.000 0.903 191 G HN 0.189 nan 8.290 nan 0.000 0.490 192 V N -3.099 116.886 119.914 0.117 0.000 3.078 192 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 192 V C -0.583 175.462 176.094 -0.081 0.000 1.138 192 V CA -1.049 61.273 62.300 0.037 0.000 1.007 192 V CB 1.844 33.666 31.823 -0.003 0.000 1.045 192 V HN 1.301 nan 8.190 nan 0.000 0.432 193 V N 2.498 122.344 119.914 -0.113 0.000 2.383 193 V HA 0.791 4.911 4.120 -0.000 0.000 0.264 193 V C 0.376 176.382 176.094 -0.146 0.000 1.001 193 V CA 0.282 62.457 62.300 -0.209 0.000 0.828 193 V CB 0.756 32.349 31.823 -0.383 0.000 1.069 193 V HN 1.356 nan 8.190 nan 0.000 0.451 194 A N 2.385 125.148 122.820 -0.096 0.000 2.303 194 A HA 0.653 4.973 4.320 -0.000 0.000 0.320 194 A C 1.226 178.809 177.584 -0.001 0.000 1.192 194 A CA 0.182 52.176 52.037 -0.072 0.000 0.821 194 A CB 1.506 20.454 19.000 -0.086 0.000 1.188 194 A HN 0.882 nan 8.150 nan 0.000 0.492 195 S N 2.068 117.801 115.700 0.055 0.000 2.400 195 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 195 S C 1.220 176.019 174.600 0.331 0.000 1.025 195 S CA 1.467 59.783 58.200 0.194 0.000 0.993 195 S CB -0.571 62.783 63.200 0.256 0.000 0.808 195 S HN 0.569 nan 8.310 nan 0.000 0.478 196 F N 3.473 123.404 119.950 -0.031 0.000 2.494 196 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 196 F C 2.705 178.251 175.800 -0.422 0.000 1.106 196 F CA 0.549 58.404 58.000 -0.242 0.000 1.452 196 F CB -1.656 37.172 39.000 -0.286 0.000 1.085 196 F HN 0.458 nan 8.300 nan 0.000 0.569 197 T N -3.150 111.382 114.554 -0.037 0.000 2.977 197 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 197 T C 1.813 176.475 174.700 -0.063 0.000 1.105 197 T CA 1.033 63.078 62.100 -0.092 0.000 1.116 197 T CB -0.378 68.458 68.868 -0.054 0.000 0.878 197 T HN 0.210 nan 8.240 nan 0.000 0.509 198 N N 1.275 119.996 118.700 0.035 0.000 2.188 198 N HA -0.001 4.738 4.740 -0.000 0.000 0.184 198 N C 1.405 177.045 175.510 0.217 0.000 1.018 198 N CA 1.678 54.844 53.050 0.193 0.000 0.858 198 N CB -0.192 38.448 38.487 0.255 0.000 0.989 198 N HN 0.798 nan 8.380 nan 0.000 0.426 199 F N -0.335 119.568 119.950 -0.079 0.000 2.740 199 F HA 0.392 4.919 4.527 -0.000 0.000 0.304 199 F C 0.980 176.624 175.800 -0.260 0.000 1.098 199 F CA -0.511 57.380 58.000 -0.182 0.000 1.258 199 F CB -0.156 38.652 39.000 -0.321 0.000 1.061 199 F HN -0.181 nan 8.300 nan 0.000 0.598 200 I N -1.556 118.525 120.570 -0.815 0.000 2.998 200 I HA 0.453 4.622 4.170 -0.000 0.000 0.338 200 I C -2.104 173.843 176.117 -0.283 0.000 1.413 200 I CA -2.025 58.952 61.300 -0.539 0.000 0.880 200 I CB 0.532 38.098 38.000 -0.723 0.000 2.051 200 I HN -0.257 nan 8.210 nan 0.000 0.561 201 P HA -0.229 nan 4.420 nan 0.000 0.215 201 P C 1.431 178.694 177.300 -0.062 0.000 1.157 201 P CA 1.754 64.796 63.100 -0.096 0.000 0.868 201 P CB 0.075 31.742 31.700 -0.055 0.000 0.788 202 E N 0.435 120.616 120.200 -0.031 0.000 2.209 202 E HA -0.110 4.239 4.350 -0.000 0.000 0.196 202 E C 1.946 178.540 176.600 -0.010 0.000 0.993 202 E CA 1.217 57.614 56.400 -0.004 0.000 0.819 202 E CB -1.553 28.164 29.700 0.030 0.000 0.745 202 E HN 0.122 nan 8.360 nan 0.000 0.477 203 V N 1.614 121.506 119.914 -0.038 0.000 2.379 203 V HA -0.188 3.931 4.120 -0.000 0.000 0.245 203 V C 2.585 178.659 176.094 -0.033 0.000 1.044 203 V CA 1.500 63.779 62.300 -0.035 0.000 1.036 203 V CB -0.425 31.358 31.823 -0.067 0.000 0.664 203 V HN 0.171 nan 8.190 nan 0.000 0.453 204 I N -0.329 120.209 120.570 -0.053 0.000 2.353 204 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 204 I C 2.352 178.455 176.117 -0.023 0.000 1.119 204 I CA 0.948 62.225 61.300 -0.039 0.000 1.417 204 I CB -0.334 37.633 38.000 -0.055 0.000 1.078 204 I HN 0.127 nan 8.210 nan 0.000 0.421 205 V N 1.064 120.963 119.914 -0.025 0.000 2.343 205 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 205 V C 2.530 178.624 176.094 -0.002 0.000 1.051 205 V CA 1.908 64.200 62.300 -0.014 0.000 1.036 205 V CB -0.654 31.161 31.823 -0.014 0.000 0.654 205 V HN 0.353 nan 8.190 nan 0.000 0.451 206 K N 0.315 120.717 120.400 0.004 0.000 2.057 206 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 206 K C 2.172 178.783 176.600 0.018 0.000 1.049 206 K CA 1.590 57.887 56.287 0.016 0.000 0.931 206 K CB -0.384 32.130 32.500 0.023 0.000 0.714 206 K HN 0.533 nan 8.250 nan 0.000 0.440 207 Q N -0.211 119.598 119.800 0.016 0.000 2.061 207 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 207 Q C 2.276 178.289 176.000 0.022 0.000 0.984 207 Q CA 1.944 57.765 55.803 0.031 0.000 0.846 207 Q CB -0.227 28.533 28.738 0.037 0.000 0.902 207 Q HN 0.305 nan 8.270 nan 0.000 0.421 208 R N 0.576 121.080 120.500 0.006 0.000 2.091 208 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 208 R C 1.304 177.604 176.300 0.001 0.000 1.136 208 R CA 1.957 58.055 56.100 -0.003 0.000 0.959 208 R CB -0.023 30.274 30.300 -0.005 0.000 0.856 208 R HN 0.247 nan 8.270 nan 0.000 0.437 209 D N 0.581 120.984 120.400 0.006 0.000 2.117 209 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 209 D C 2.002 178.310 176.300 0.014 0.000 0.982 209 D CA 1.047 55.052 54.000 0.009 0.000 0.828 209 D CB -0.203 40.603 40.800 0.011 0.000 0.967 209 D HN 0.280 nan 8.370 nan 0.000 0.464 210 L N 0.273 121.509 121.223 0.021 0.000 2.093 210 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 210 L C 2.399 179.285 176.870 0.027 0.000 1.085 210 L CA 0.653 55.510 54.840 0.028 0.000 0.755 210 L CB -0.222 41.861 42.059 0.040 0.000 0.904 210 L HN 0.016 nan 8.230 nan 0.000 0.435 211 I N -0.414 120.167 120.570 0.018 0.000 2.353 211 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 211 I C 2.376 178.489 176.117 -0.007 0.000 1.119 211 I CA 1.182 62.481 61.300 -0.002 0.000 1.417 211 I CB -0.176 37.800 38.000 -0.042 0.000 1.078 211 I HN 0.176 nan 8.210 nan 0.000 0.421 212 K N 0.494 120.892 120.400 -0.004 0.000 2.147 212 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 212 K C 1.949 178.551 176.600 0.002 0.000 1.049 212 K CA 1.126 57.411 56.287 -0.003 0.000 0.936 212 K CB -0.076 32.423 32.500 -0.001 0.000 0.722 212 K HN 0.415 nan 8.250 nan 0.000 0.446 213 Q N -0.818 118.986 119.800 0.007 0.000 2.432 213 Q HA 0.037 4.377 4.340 -0.000 0.000 0.205 213 Q C 0.862 176.869 176.000 0.012 0.000 0.945 213 Q CA 0.609 56.418 55.803 0.010 0.000 0.924 213 Q CB 0.694 29.441 28.738 0.014 0.000 1.016 213 Q HN 0.526 nan 8.270 nan 0.000 0.503 214 G N 1.528 110.336 108.800 0.013 0.000 2.157 214 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 214 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 214 G C 0.028 174.945 174.900 0.029 0.000 0.982 214 G CA -0.193 44.917 45.100 0.017 0.000 0.650 214 G HN 0.199 nan 8.290 nan 0.000 0.527 215 K N 0.801 121.221 120.400 0.034 0.000 2.307 215 K HA 0.413 4.732 4.320 -0.000 0.000 0.240 215 K C 1.404 178.045 176.600 0.069 0.000 1.214 215 K CA -0.639 55.674 56.287 0.042 0.000 1.149 215 K CB 0.285 32.806 32.500 0.035 0.000 1.668 215 K HN 0.135 nan 8.250 nan 0.000 0.314 216 L N 1.166 122.444 121.223 0.091 0.000 2.027 216 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 216 L C 1.659 178.622 176.870 0.155 0.000 1.074 216 L CA 1.736 56.686 54.840 0.183 0.000 0.745 216 L CB -0.344 41.835 42.059 0.200 0.000 0.898 216 L HN 0.455 nan 8.230 nan 0.000 0.433 217 D N -0.119 120.324 120.400 0.071 0.000 2.158 217 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 217 D C 1.658 177.950 176.300 -0.014 0.000 0.995 217 D CA 1.413 55.418 54.000 0.008 0.000 0.846 217 D CB -0.121 40.684 40.800 0.009 0.000 0.941 217 D HN 0.369 nan 8.370 nan 0.000 0.456 218 D N 0.301 120.710 120.400 0.016 0.000 2.149 218 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 218 D C 2.051 178.355 176.300 0.007 0.000 0.972 218 D CA 1.091 55.096 54.000 0.009 0.000 0.835 218 D CB -0.313 40.500 40.800 0.023 0.000 0.966 218 D HN 0.147 nan 8.370 nan 0.000 0.476 219 A N 0.671 123.523 122.820 0.053 0.000 1.898 219 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 219 A C 2.092 179.648 177.584 -0.047 0.000 1.181 219 A CA 0.880 52.975 52.037 0.097 0.000 0.620 219 A CB -0.696 18.464 19.000 0.267 0.000 0.819 219 A HN 0.227 nan 8.150 nan 0.000 0.442 220 L N -0.017 121.042 121.223 -0.272 0.000 2.046 220 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 220 L C 2.428 179.103 176.870 -0.324 0.000 1.077 220 L CA 2.339 56.774 54.840 -0.675 0.000 0.747 220 L CB -0.682 40.960 42.059 -0.696 0.000 0.896 220 L HN 0.478 nan 8.230 nan 0.000 0.432 221 R N -0.790 119.605 120.500 -0.174 0.000 2.096 221 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 221 R C 2.265 178.518 176.300 -0.078 0.000 1.127 221 R CA 1.685 57.723 56.100 -0.103 0.000 0.968 221 R CB -0.313 29.952 30.300 -0.058 0.000 0.861 221 R HN 0.448 nan 8.270 nan 0.000 0.440 222 L N 0.302 121.485 121.223 -0.066 0.000 2.141 222 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 222 L C 2.571 179.414 176.870 -0.044 0.000 1.094 222 L CA 1.058 55.876 54.840 -0.037 0.000 0.763 222 L CB -0.328 41.722 42.059 -0.016 0.000 0.908 222 L HN 0.264 nan 8.230 nan 0.000 0.437 223 Q N 0.178 119.921 119.800 -0.097 0.000 2.119 223 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 223 Q C 2.045 178.005 176.000 -0.068 0.000 0.972 223 Q CA 1.341 57.084 55.803 -0.100 0.000 0.847 223 Q CB 0.066 28.676 28.738 -0.214 0.000 0.903 223 Q HN 0.355 nan 8.270 nan 0.000 0.433 224 E N 0.221 120.373 120.200 -0.081 0.000 2.058 224 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 224 E C 2.099 178.703 176.600 0.007 0.000 0.997 224 E CA 1.292 57.669 56.400 -0.039 0.000 0.801 224 E CB -0.457 29.218 29.700 -0.042 0.000 0.746 224 E HN 0.429 nan 8.360 nan 0.000 0.450 225 L N 0.562 121.792 121.223 0.012 0.000 2.017 225 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 225 L C 2.687 179.608 176.870 0.085 0.000 1.073 225 L CA 0.896 55.763 54.840 0.046 0.000 0.745 225 L CB -0.456 41.626 42.059 0.038 0.000 0.894 225 L HN 0.065 nan 8.230 nan 0.000 0.432 226 I N 0.149 120.768 120.570 0.081 0.000 2.208 226 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 226 I C 2.136 178.370 176.117 0.195 0.000 1.097 226 I CA 1.319 62.716 61.300 0.161 0.000 1.363 226 I CB -0.432 37.632 38.000 0.106 0.000 1.051 226 I HN 0.359 nan 8.210 nan 0.000 0.413 227 N N 0.778 119.538 118.700 0.099 0.000 2.188 227 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 227 N C 1.859 177.442 175.510 0.121 0.000 1.018 227 N CA 1.067 54.172 53.050 0.091 0.000 0.858 227 N CB -0.290 38.226 38.487 0.048 0.000 0.989 227 N HN 0.279 nan 8.380 nan 0.000 0.426 228 R N 0.338 120.903 120.500 0.108 0.000 2.081 228 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 228 R C 2.127 178.514 176.300 0.144 0.000 1.131 228 R CA 0.713 56.876 56.100 0.106 0.000 0.960 228 R CB -0.451 29.898 30.300 0.081 0.000 0.856 228 R HN 0.233 nan 8.270 nan 0.000 0.436 229 L N 0.175 121.509 121.223 0.186 0.000 1.989 229 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 229 L C 2.706 179.753 176.870 0.295 0.000 1.071 229 L CA 1.389 56.358 54.840 0.215 0.000 0.749 229 L CB -0.655 41.543 42.059 0.232 0.000 0.890 229 L HN 0.259 nan 8.230 nan 0.000 0.431 230 A N -0.211 122.866 122.820 0.428 0.000 1.903 230 A HA -0.321 3.998 4.320 -0.000 0.000 0.219 230 A C 1.977 179.710 177.584 0.248 0.000 1.191 230 A CA 2.390 54.672 52.037 0.408 0.000 0.638 230 A CB -0.737 18.384 19.000 0.202 0.000 0.823 230 A HN 0.424 nan 8.150 nan 0.000 0.451 231 D N -0.337 120.169 120.400 0.176 0.000 2.117 231 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 231 D C 1.906 178.288 176.300 0.137 0.000 0.987 231 D CA 1.302 55.380 54.000 0.130 0.000 0.829 231 D CB -0.259 40.599 40.800 0.097 0.000 0.961 231 D HN 0.570 nan 8.370 nan 0.000 0.460 232 I N 0.169 120.835 120.570 0.159 0.000 2.202 232 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 232 I C 2.072 178.346 176.117 0.262 0.000 1.091 232 I CA 0.457 61.868 61.300 0.186 0.000 1.368 232 I CB -0.059 38.043 38.000 0.170 0.000 1.058 232 I HN -0.036 nan 8.210 nan 0.000 0.410 233 L N 0.455 121.815 121.223 0.229 0.000 2.083 233 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 233 L C 2.518 179.539 176.870 0.251 0.000 1.083 233 L CA 1.598 56.583 54.840 0.240 0.000 0.752 233 L CB -0.898 41.259 42.059 0.163 0.000 0.899 233 L HN 0.099 nan 8.230 nan 0.000 0.433 234 R N -0.052 120.567 120.500 0.198 0.000 2.119 234 R HA -0.249 4.091 4.340 -0.000 0.000 0.246 234 R C 2.209 178.567 176.300 0.096 0.000 1.146 234 R CA 1.810 57.996 56.100 0.143 0.000 0.962 234 R CB -0.407 29.958 30.300 0.109 0.000 0.863 234 R HN 0.403 nan 8.270 nan 0.000 0.442 235 K N -0.624 119.804 120.400 0.048 0.000 2.103 235 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 235 K C 1.710 178.209 176.600 -0.169 0.000 1.048 235 K CA 1.695 57.913 56.287 -0.115 0.000 0.930 235 K CB -0.153 32.182 32.500 -0.276 0.000 0.716 235 K HN 0.317 nan 8.250 nan 0.000 0.444 236 Y N -0.207 120.118 120.300 0.042 0.000 2.510 236 Y HA 0.186 4.735 4.550 -0.000 0.000 0.273 236 Y C 0.777 176.713 175.900 0.060 0.000 1.119 236 Y CA 0.249 58.373 58.100 0.040 0.000 1.286 236 Y CB 0.903 39.380 38.460 0.029 0.000 1.061 236 Y HN 0.144 nan 8.280 nan 0.000 0.542 237 G N -0.040 108.886 108.800 0.211 0.000 3.238 237 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.684 237 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.684 237 G C 0.420 175.437 174.900 0.195 0.000 1.156 237 G CA -0.047 45.161 45.100 0.180 0.000 1.048 237 G HN 0.138 nan 8.290 nan 0.000 0.462 238 S N 1.393 117.212 115.700 0.198 0.000 2.369 238 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 238 S C 2.597 177.320 174.600 0.205 0.000 1.043 238 S CA 1.730 60.059 58.200 0.217 0.000 1.074 238 S CB -0.232 63.131 63.200 0.271 0.000 0.962 238 S HN 0.652 nan 8.310 nan 0.000 0.433 239 I N 1.370 122.078 120.570 0.230 0.000 2.163 239 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 239 I C 2.400 178.721 176.117 0.341 0.000 1.085 239 I CA 1.147 62.608 61.300 0.268 0.000 1.347 239 I CB -0.502 37.668 38.000 0.284 0.000 1.044 239 I HN 0.227 nan 8.210 nan 0.000 0.408 240 S N 0.773 116.639 115.700 0.276 0.000 2.402 240 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 240 S C 2.227 176.947 174.600 0.200 0.000 1.021 240 S CA 1.133 59.482 58.200 0.249 0.000 0.974 240 S CB -0.293 63.006 63.200 0.165 0.000 0.800 240 S HN 0.541 nan 8.310 nan 0.000 0.484 241 A N 1.689 124.578 122.820 0.115 0.000 1.898 241 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 241 A C 2.031 179.528 177.584 -0.145 0.000 1.181 241 A CA 0.950 52.962 52.037 -0.042 0.000 0.620 241 A CB -0.674 18.281 19.000 -0.074 0.000 0.819 241 A HN 0.468 nan 8.150 nan 0.000 0.442 242 I N -1.654 118.855 120.570 -0.102 0.000 2.208 242 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 242 I C 2.354 178.367 176.117 -0.172 0.000 1.097 242 I CA 1.607 62.773 61.300 -0.223 0.000 1.363 242 I CB -0.525 37.446 38.000 -0.049 0.000 1.051 242 I HN 0.409 nan 8.210 nan 0.000 0.413 243 Y N 0.284 120.522 120.300 -0.103 0.000 2.165 243 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 243 Y C 2.558 178.362 175.900 -0.161 0.000 1.155 243 Y CA 1.497 59.529 58.100 -0.114 0.000 1.164 243 Y CB -0.881 37.546 38.460 -0.056 0.000 0.978 243 Y HN -0.066 nan 8.280 nan 0.000 0.513 244 V N -0.059 119.853 119.914 -0.003 0.000 2.307 244 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 244 V C 2.211 178.227 176.094 -0.130 0.000 1.045 244 V CA 1.650 63.902 62.300 -0.080 0.000 1.024 244 V CB -0.733 31.028 31.823 -0.104 0.000 0.651 244 V HN 0.386 nan 8.190 nan 0.000 0.449 245 L N -0.428 120.657 121.223 -0.229 0.000 2.201 245 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 245 L C 2.420 179.276 176.870 -0.024 0.000 1.105 245 L CA 0.721 55.433 54.840 -0.213 0.000 0.775 245 L CB -0.629 40.930 42.059 -0.832 0.000 0.913 245 L HN 0.205 nan 8.230 nan 0.000 0.440 246 V N 0.329 120.180 119.914 -0.105 0.000 2.407 246 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 246 V C 2.354 178.310 176.094 -0.231 0.000 1.055 246 V CA 1.952 64.186 62.300 -0.110 0.000 1.049 246 V CB -0.636 31.041 31.823 -0.244 0.000 0.662 246 V HN 0.521 nan 8.190 nan 0.000 0.455 247 N N 0.255 118.836 118.700 -0.199 0.000 2.080 247 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 247 N C 1.871 177.306 175.510 -0.124 0.000 1.036 247 N CA 1.581 54.515 53.050 -0.193 0.000 0.846 247 N CB -0.174 38.235 38.487 -0.130 0.000 1.015 247 N HN 0.396 nan 8.380 nan 0.000 0.423 248 E N -0.399 119.760 120.200 -0.068 0.000 2.038 248 E HA -0.149 4.200 4.350 -0.000 0.000 0.195 248 E C 1.901 178.432 176.600 -0.115 0.000 1.000 248 E CA 1.060 57.404 56.400 -0.093 0.000 0.803 248 E CB -0.435 29.208 29.700 -0.095 0.000 0.750 248 E HN 0.453 nan 8.360 nan 0.000 0.448 249 F N 0.545 120.455 119.950 -0.066 0.000 2.335 249 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 249 F C 2.341 178.116 175.800 -0.042 0.000 1.091 249 F CA 0.689 58.681 58.000 -0.014 0.000 1.399 249 F CB 0.233 39.284 39.000 0.085 0.000 1.067 249 F HN -0.068 nan 8.300 nan 0.000 0.520 250 Q N -0.615 119.206 119.800 0.036 0.000 2.281 250 Q HA 0.290 4.630 4.340 -0.000 0.000 0.215 250 Q C 1.722 177.660 176.000 -0.103 0.000 0.867 250 Q CA 0.767 56.532 55.803 -0.063 0.000 0.940 250 Q CB 0.681 29.306 28.738 -0.188 0.000 1.111 250 Q HN 0.437 nan 8.270 nan 0.000 0.513 251 G N 1.621 110.343 108.800 -0.131 0.000 2.148 251 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 251 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 251 G C -0.189 174.738 174.900 0.045 0.000 0.981 251 G CA 0.893 45.977 45.100 -0.027 0.000 0.670 251 G HN 0.417 nan 8.290 nan 0.000 0.528 252 Y N -1.355 118.962 120.300 0.028 0.000 2.581 252 Y HA 0.768 5.317 4.550 -0.000 0.000 0.345 252 Y C -0.475 175.419 175.900 -0.010 0.000 1.036 252 Y CA -2.210 55.898 58.100 0.013 0.000 1.042 252 Y CB 1.028 39.505 38.460 0.028 0.000 1.289 252 Y HN 0.015 nan 8.280 nan 0.000 0.471 253 D N 1.093 121.581 120.400 0.147 0.000 2.308 253 D HA 0.321 4.961 4.640 -0.000 0.000 0.251 253 D C 0.286 176.633 176.300 0.078 0.000 1.127 253 D CA -0.366 53.654 54.000 0.032 0.000 0.876 253 D CB 1.770 42.572 40.800 0.005 0.000 1.176 253 D HN 0.672 nan 8.370 nan 0.000 0.446 254 V N 1.722 121.625 119.914 -0.017 0.000 3.085 254 V HA 0.591 4.711 4.120 -0.000 0.000 0.345 254 V C 1.128 177.252 176.094 0.051 0.000 1.397 254 V CA 0.284 62.581 62.300 -0.005 0.000 1.165 254 V CB -0.383 31.335 31.823 -0.175 0.000 1.153 254 V HN 0.770 nan 8.190 nan 0.000 0.495 255 G N 1.037 109.777 108.800 -0.101 0.000 2.547 255 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.271 255 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.271 255 G C -0.494 174.096 174.900 -0.517 0.000 1.209 255 G CA 0.672 45.591 45.100 -0.303 0.000 0.959 255 G HN 0.774 nan 8.290 nan 0.000 0.563 256 Y N 0.773 121.082 120.300 0.015 0.000 2.605 256 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 256 Y C -1.806 173.719 175.900 -0.626 0.000 1.036 256 Y CA -1.529 56.388 58.100 -0.306 0.000 1.065 256 Y CB 1.992 40.367 38.460 -0.141 0.000 1.288 256 Y HN 0.573 nan 8.280 nan 0.000 0.481 257 P HA 0.216 nan 4.420 nan 0.000 0.289 257 P C -1.089 176.009 177.300 -0.337 0.000 1.299 257 P CA -0.515 62.266 63.100 -0.532 0.000 0.766 257 P CB 1.208 32.656 31.700 -0.420 0.000 1.226 258 R N 0.213 120.375 120.500 -0.564 0.000 2.437 258 R HA 0.473 4.813 4.340 -0.000 0.000 0.310 258 R C -2.422 173.564 176.300 -0.522 0.000 0.955 258 R CA -2.365 53.326 56.100 -0.680 0.000 0.851 258 R CB 0.861 30.451 30.300 -1.183 0.000 1.161 258 R HN 0.277 nan 8.270 nan 0.000 0.446 259 P HA -0.012 nan 4.420 nan 0.000 0.265 259 P C -1.947 175.022 177.300 -0.551 0.000 1.187 259 P CA -0.727 61.844 63.100 -0.880 0.000 0.766 259 P CB 0.395 31.484 31.700 -1.018 0.000 0.820 260 P HA 0.002 nan 4.420 nan 0.000 0.239 260 P C 0.189 177.279 177.300 -0.350 0.000 1.184 260 P CA 0.937 63.748 63.100 -0.483 0.000 0.760 260 P CB 0.177 31.804 31.700 -0.122 0.000 0.884 261 I N 1.139 121.532 120.570 -0.295 0.000 2.227 261 I HA 0.150 4.320 4.170 -0.000 0.000 0.297 261 I C 0.532 176.548 176.117 -0.169 0.000 1.173 261 I CA -1.272 59.962 61.300 -0.110 0.000 1.356 261 I CB -1.823 36.155 38.000 -0.038 0.000 1.485 261 I HN -0.216 nan 8.210 nan 0.000 0.604 262 F N 6.826 126.758 119.950 -0.030 0.000 2.529 262 F HA 0.212 4.739 4.527 -0.000 0.000 0.365 262 F C -1.518 174.266 175.800 -0.027 0.000 1.102 262 F CA -1.399 56.577 58.000 -0.040 0.000 1.271 262 F CB -0.045 38.941 39.000 -0.024 0.000 1.120 262 F HN 0.286 nan 8.300 nan 0.000 0.579 263 P HA 0.101 nan 4.420 nan 0.000 0.272 263 P C -0.788 176.597 177.300 0.140 0.000 1.223 263 P CA -0.404 62.760 63.100 0.106 0.000 0.784 263 P CB 0.542 32.305 31.700 0.105 0.000 0.923 264 L N 1.834 123.134 121.223 0.128 0.000 2.426 264 L HA 0.200 4.540 4.340 -0.000 0.000 0.271 264 L C 1.437 178.367 176.870 0.100 0.000 1.169 264 L CA 0.681 55.592 54.840 0.117 0.000 0.836 264 L CB -0.569 41.542 42.059 0.087 0.000 1.112 264 L HN 0.470 nan 8.230 nan 0.000 0.465 265 T N -2.093 112.509 114.554 0.079 0.000 2.788 265 T HA 0.138 4.488 4.350 -0.000 0.000 0.287 265 T C 0.778 175.512 174.700 0.056 0.000 1.007 265 T CA -0.688 61.445 62.100 0.055 0.000 1.005 265 T CB 0.598 69.485 68.868 0.031 0.000 1.012 265 T HN 0.530 nan 8.240 nan 0.000 0.530 266 D N 0.452 120.879 120.400 0.045 0.000 2.144 266 D HA -0.061 4.578 4.640 -0.000 0.000 0.199 266 D C 1.969 178.288 176.300 0.031 0.000 0.984 266 D CA 1.211 55.234 54.000 0.038 0.000 0.834 266 D CB -0.196 40.623 40.800 0.032 0.000 0.955 266 D HN 0.687 nan 8.370 nan 0.000 0.465 267 E N 0.652 120.872 120.200 0.035 0.000 2.106 267 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 267 E C 1.963 178.604 176.600 0.068 0.000 0.984 267 E CA 0.732 57.156 56.400 0.040 0.000 0.806 267 E CB -0.092 29.628 29.700 0.034 0.000 0.750 267 E HN 0.422 nan 8.360 nan 0.000 0.458 268 E N 0.218 120.472 120.200 0.091 0.000 2.072 268 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 268 E C 2.043 178.673 176.600 0.050 0.000 0.982 268 E CA 0.820 57.325 56.400 0.175 0.000 0.803 268 E CB -0.118 29.710 29.700 0.214 0.000 0.755 268 E HN 0.255 nan 8.360 nan 0.000 0.453 269 A N 1.038 123.856 122.820 -0.004 0.000 1.877 269 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 269 A C 2.091 179.621 177.584 -0.089 0.000 1.186 269 A CA 1.184 53.173 52.037 -0.079 0.000 0.620 269 A CB -0.479 18.504 19.000 -0.028 0.000 0.822 269 A HN 0.096 nan 8.150 nan 0.000 0.443 270 L N -0.405 120.798 121.223 -0.032 0.000 2.093 270 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 270 L C 2.784 179.643 176.870 -0.018 0.000 1.085 270 L CA 2.038 56.862 54.840 -0.026 0.000 0.755 270 L CB -0.801 41.255 42.059 -0.004 0.000 0.904 270 L HN 0.421 nan 8.230 nan 0.000 0.435 271 S N -0.792 114.921 115.700 0.021 0.000 2.402 271 S HA -0.144 4.325 4.470 -0.000 0.000 0.229 271 S C 1.964 176.592 174.600 0.046 0.000 1.021 271 S CA 1.060 59.313 58.200 0.088 0.000 0.974 271 S CB -0.233 63.094 63.200 0.212 0.000 0.800 271 S HN 0.308 nan 8.310 nan 0.000 0.484 272 L N 1.572 122.672 121.223 -0.203 0.000 2.044 272 L HA 0.113 4.452 4.340 -0.000 0.000 0.205 272 L C 2.135 178.893 176.870 -0.186 0.000 1.075 272 L CA 1.875 56.450 54.840 -0.442 0.000 0.747 272 L CB -0.699 40.861 42.059 -0.832 0.000 0.903 272 L HN 0.150 nan 8.230 nan 0.000 0.435 273 K N -0.661 119.654 120.400 -0.143 0.000 2.057 273 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 273 K C 2.294 178.863 176.600 -0.052 0.000 1.049 273 K CA 1.626 57.857 56.287 -0.092 0.000 0.931 273 K CB -0.297 32.149 32.500 -0.089 0.000 0.714 273 K HN 0.303 nan 8.250 nan 0.000 0.440 274 R N 1.578 122.060 120.500 -0.031 0.000 2.081 274 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 274 R C 2.053 178.360 176.300 0.011 0.000 1.131 274 R CA 1.791 57.888 56.100 -0.006 0.000 0.960 274 R CB -0.043 30.263 30.300 0.010 0.000 0.856 274 R HN 0.226 nan 8.270 nan 0.000 0.436 275 E N 0.571 120.789 120.200 0.029 0.000 2.152 275 E HA -0.134 4.215 4.350 -0.000 0.000 0.192 275 E C 1.896 178.526 176.600 0.050 0.000 0.983 275 E CA 1.263 57.697 56.400 0.057 0.000 0.818 275 E CB -0.045 29.725 29.700 0.117 0.000 0.758 275 E HN 0.656 nan 8.360 nan 0.000 0.467 276 I N -2.078 118.511 120.570 0.032 0.000 3.728 276 I HA 0.116 4.286 4.170 -0.000 0.000 0.307 276 I C 1.900 178.049 176.117 0.052 0.000 1.276 276 I CA 0.191 61.527 61.300 0.059 0.000 1.285 276 I CB 0.104 38.152 38.000 0.081 0.000 1.038 276 I HN -0.086 nan 8.210 nan 0.000 0.445 277 E N 3.075 123.281 120.200 0.011 0.000 2.065 277 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 277 E C -0.511 176.090 176.600 0.003 0.000 1.016 277 E CA 2.523 58.914 56.400 -0.015 0.000 0.818 277 E CB -1.420 28.264 29.700 -0.027 0.000 0.749 277 E HN 0.366 nan 8.360 nan 0.000 0.453 278 P HA -0.141 nan 4.420 nan 0.000 0.216 278 P C 1.288 178.610 177.300 0.035 0.000 1.150 278 P CA 1.283 64.395 63.100 0.020 0.000 0.837 278 P CB -0.081 31.633 31.700 0.024 0.000 0.786 279 L N -0.694 120.566 121.223 0.061 0.000 2.109 279 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 279 L C 2.592 179.534 176.870 0.119 0.000 1.086 279 L CA 1.401 56.294 54.840 0.089 0.000 0.760 279 L CB -0.702 41.426 42.059 0.115 0.000 0.910 279 L HN -0.041 nan 8.230 nan 0.000 0.437 280 K N 0.510 120.986 120.400 0.127 0.000 2.057 280 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 280 K C 2.288 178.906 176.600 0.029 0.000 1.049 280 K CA 1.220 57.575 56.287 0.113 0.000 0.931 280 K CB 0.049 32.486 32.500 -0.105 0.000 0.714 280 K HN 0.154 nan 8.250 nan 0.000 0.440 281 R N 0.681 121.179 120.500 -0.003 0.000 2.094 281 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 281 R C 2.381 178.674 176.300 -0.011 0.000 1.137 281 R CA 2.181 58.270 56.100 -0.019 0.000 0.943 281 R CB -0.255 30.035 30.300 -0.017 0.000 0.850 281 R HN 0.181 nan 8.270 nan 0.000 0.433 282 K N 0.373 120.777 120.400 0.006 0.000 2.063 282 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 282 K C 2.138 178.735 176.600 -0.004 0.000 1.048 282 K CA 1.392 57.679 56.287 0.000 0.000 0.928 282 K CB -0.202 32.306 32.500 0.014 0.000 0.713 282 K HN 0.172 nan 8.250 nan 0.000 0.442 283 I N 1.326 121.915 120.570 0.032 0.000 2.142 283 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 283 I C 2.193 178.306 176.117 -0.006 0.000 1.078 283 I CA 1.485 62.810 61.300 0.041 0.000 1.343 283 I CB -0.254 37.826 38.000 0.133 0.000 1.046 283 I HN 0.218 nan 8.210 nan 0.000 0.405 284 Q N -0.005 119.792 119.800 -0.005 0.000 2.500 284 Q HA -0.216 4.124 4.340 -0.000 0.000 0.213 284 Q C 1.848 177.725 176.000 -0.205 0.000 0.974 284 Q CA 0.839 56.605 55.803 -0.062 0.000 0.918 284 Q CB -0.027 28.692 28.738 -0.032 0.000 0.980 284 Q HN 0.525 nan 8.270 nan 0.000 0.505 285 E N 0.522 120.612 120.200 -0.183 0.000 2.140 285 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 285 E C 1.531 177.938 176.600 -0.321 0.000 0.973 285 E CA 0.281 56.538 56.400 -0.239 0.000 0.829 285 E CB 0.258 29.894 29.700 -0.106 0.000 0.781 285 E HN 0.307 nan 8.360 nan 0.000 0.466 286 L N 0.156 121.264 121.223 -0.191 0.000 2.446 286 L HA 0.048 4.388 4.340 -0.000 0.000 0.219 286 L C 1.650 178.465 176.870 -0.091 0.000 1.116 286 L CA 0.021 54.793 54.840 -0.114 0.000 0.844 286 L CB 0.624 42.655 42.059 -0.046 0.000 0.970 286 L HN 0.075 nan 8.230 nan 0.000 0.457 287 V N -2.554 117.279 119.914 -0.136 0.000 2.948 287 V HA 0.236 4.356 4.120 -0.000 0.000 0.234 287 V C 0.014 176.171 176.094 0.105 0.000 1.205 287 V CA -0.094 62.209 62.300 0.005 0.000 1.234 287 V CB 0.043 31.879 31.823 0.021 0.000 1.020 287 V HN 0.420 nan 8.190 nan 0.000 0.491 288 H N 0.000 119.088 119.070 0.030 0.000 2.539 288 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 288 H CA 0.000 56.064 56.048 0.026 0.000 1.023 288 H CB 0.000 29.773 29.762 0.018 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496