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 2rmc_1_C DATA FIRST_RESID 31 DATA SEQUENCE KRGPSVTDKV FFDVRIGDKD VGRIVIGLFG NVVPKTVENF VALATGEKGY DATA SEQUENCE GYKGSIFHRV IKDFMIQGGD FTARDGTGGM SIYGETFPDE NFKLKHYGIG DATA SEQUENCE WVSMANAGPD TNGSQFFITL TKPTWLDGKH VVFGKVLDGM TVVHSIELQA DATA SEQUENCE TDGHDRPLTD CTIVNSGKID VKTPFVVEVP DW 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.628 176.600 0.047 0.000 0.988 31 K CA 0.000 56.309 56.287 0.037 0.000 0.838 31 K CB 0.000 32.520 32.500 0.032 0.000 1.064 32 R N 1.791 122.323 120.500 0.053 0.000 2.540 32 R HA 0.354 nan 4.340 nan 0.000 0.287 32 R C -1.151 175.176 176.300 0.045 0.000 0.980 32 R CA -0.666 55.487 56.100 0.089 0.000 0.966 32 R CB 0.906 31.281 30.300 0.125 0.000 1.106 32 R HN 0.034 8.330 8.270 0.043 0.000 0.480 33 G N -1.905 106.907 108.800 0.020 0.000 2.340 33 G HA2 0.005 nan 3.960 nan 0.000 0.300 33 G HA3 0.005 nan 3.960 nan 0.000 0.300 33 G C -3.163 171.438 174.900 -0.498 0.000 1.488 33 G CA -0.496 44.410 45.100 -0.324 0.000 0.878 33 G HN -0.250 8.119 8.290 0.132 0.000 0.618 34 P HA 0.046 nan 4.420 nan 0.000 0.269 34 P C -1.119 176.105 177.300 -0.126 0.000 1.215 34 P CA -0.028 62.722 63.100 -0.583 0.000 0.780 34 P CB 1.065 32.118 31.700 -1.079 0.000 0.898 35 S N -1.035 114.689 115.700 0.040 0.000 2.525 35 S HA 0.422 nan 4.470 nan 0.000 0.290 35 S C -0.052 174.523 174.600 -0.041 0.000 1.152 35 S CA -0.532 57.666 58.200 -0.004 0.000 1.072 35 S CB 1.445 64.629 63.200 -0.026 0.000 1.027 35 S HN -0.030 8.309 8.310 0.049 0.000 0.500 36 V N 3.950 123.582 119.914 -0.470 0.000 2.439 36 V HA -0.044 nan 4.120 nan 0.000 0.271 36 V C 0.440 176.228 176.094 -0.511 0.000 1.040 36 V CA 0.697 62.539 62.300 -0.762 0.000 1.002 36 V CB -0.705 30.308 31.823 -1.349 0.000 1.000 36 V HN 0.855 8.657 8.190 -0.647 0.000 0.477 37 T N 4.125 118.491 114.554 -0.313 0.000 2.990 37 T HA 0.180 nan 4.350 nan 0.000 0.250 37 T C -0.183 174.437 174.700 -0.133 0.000 1.041 37 T CA 0.110 62.110 62.100 -0.166 0.000 1.010 37 T CB 1.204 70.023 68.868 -0.082 0.000 1.003 37 T HN 0.736 8.781 8.240 -0.324 0.000 0.499 38 D N 0.958 121.255 120.400 -0.172 0.000 2.609 38 D HA 0.372 nan 4.640 nan 0.000 0.239 38 D C -2.604 173.618 176.300 -0.130 0.000 1.229 38 D CA 0.388 54.324 54.000 -0.107 0.000 0.808 38 D CB 4.124 44.884 40.800 -0.067 0.000 1.448 38 D HN -0.704 7.511 8.370 -0.259 0.000 0.433 39 K N -1.440 118.917 120.400 -0.071 0.000 2.435 39 K HA 0.915 nan 4.320 nan 0.000 0.251 39 K C -1.791 174.780 176.600 -0.048 0.000 0.954 39 K CA -1.247 54.999 56.287 -0.068 0.000 0.820 39 K CB 4.363 36.850 32.500 -0.020 0.000 1.292 39 K HN -0.252 7.973 8.250 -0.042 0.000 0.436 40 V N 0.613 120.475 119.914 -0.086 0.000 2.735 40 V HA 0.818 nan 4.120 nan 0.000 0.310 40 V C -1.802 174.164 176.094 -0.214 0.000 1.061 40 V CA -1.538 60.644 62.300 -0.196 0.000 0.913 40 V CB 3.716 35.408 31.823 -0.218 0.000 1.005 40 V HN 0.350 8.477 8.190 -0.105 0.000 0.428 41 F N 2.590 122.389 119.950 -0.252 0.000 2.538 41 F HA 1.059 nan 4.527 nan 0.000 0.325 41 F C -2.346 173.379 175.800 -0.124 0.000 1.066 41 F CA -3.690 54.193 58.000 -0.195 0.000 0.946 41 F CB 2.941 41.905 39.000 -0.060 0.000 1.199 41 F HN 0.517 8.474 8.300 -0.572 0.000 0.473 42 F N -0.581 119.520 119.950 0.252 0.000 2.536 42 F HA 0.402 nan 4.527 nan 0.000 0.322 42 F C -1.442 174.518 175.800 0.267 0.000 1.144 42 F CA -2.623 55.489 58.000 0.188 0.000 0.924 42 F CB 2.452 41.556 39.000 0.174 0.000 1.181 42 F HN 0.631 9.129 8.300 0.329 0.000 0.438 43 D N 4.794 125.461 120.400 0.444 0.000 2.249 43 D HA 0.513 nan 4.640 nan 0.000 0.246 43 D C -1.446 174.993 176.300 0.231 0.000 1.114 43 D CA 0.396 54.569 54.000 0.288 0.000 0.854 43 D CB 1.510 42.454 40.800 0.239 0.000 1.132 43 D HN 0.646 9.172 8.370 0.450 0.114 0.461 44 V N 3.539 123.571 119.914 0.197 0.000 2.581 44 V HA 0.644 nan 4.120 nan 0.000 0.303 44 V C -1.703 174.466 176.094 0.126 0.000 1.041 44 V CA -1.732 60.677 62.300 0.182 0.000 0.907 44 V CB 2.664 34.611 31.823 0.205 0.000 0.994 44 V HN 0.948 9.244 8.190 0.177 0.000 0.442 45 R N 5.255 125.825 120.500 0.116 0.000 2.561 45 R HA 0.863 nan 4.340 nan 0.000 0.297 45 R C -2.130 174.222 176.300 0.087 0.000 0.969 45 R CA -1.614 54.538 56.100 0.087 0.000 0.879 45 R CB 3.927 34.272 30.300 0.074 0.000 1.178 45 R HN 0.741 9.089 8.270 0.131 0.000 0.445 46 I N 6.727 127.339 120.570 0.070 0.000 2.354 46 I HA 0.449 nan 4.170 nan 0.000 0.286 46 I C -0.719 175.429 176.117 0.053 0.000 1.007 46 I CA -0.679 60.660 61.300 0.065 0.000 1.167 46 I CB 0.561 38.593 38.000 0.054 0.000 1.320 46 I HN 0.680 8.927 8.210 0.061 0.000 0.458 47 G N 8.877 117.708 108.800 0.052 0.000 2.556 47 G HA2 -0.440 nan 3.960 nan 0.000 0.283 47 G HA3 -0.440 nan 3.960 nan 0.000 0.283 47 G C -1.712 173.213 174.900 0.042 0.000 1.177 47 G CA 0.751 45.877 45.100 0.043 0.000 0.978 47 G HN 0.557 8.883 8.290 0.059 0.000 0.554 48 D N 2.827 123.248 120.400 0.036 0.000 2.525 48 D HA 0.134 nan 4.640 nan 0.000 0.229 48 D C -0.953 175.367 176.300 0.034 0.000 1.202 48 D CA -0.329 53.691 54.000 0.034 0.000 0.828 48 D CB -0.932 39.885 40.800 0.029 0.000 1.008 48 D HN 0.197 8.586 8.370 0.032 0.000 0.493 49 K N 0.912 121.335 120.400 0.037 0.000 2.265 49 K HA 0.213 nan 4.320 nan 0.000 0.267 49 K C -1.539 175.086 176.600 0.043 0.000 0.994 49 K CA -1.111 55.197 56.287 0.035 0.000 0.860 49 K CB 1.274 33.793 32.500 0.032 0.000 1.099 49 K HN -0.640 7.448 8.250 0.041 0.186 0.448 50 D N 6.484 126.908 120.400 0.041 0.000 2.338 50 D HA 0.061 nan 4.640 nan 0.000 0.255 50 D C 0.519 176.846 176.300 0.045 0.000 1.237 50 D CA 1.362 55.392 54.000 0.048 0.000 0.883 50 D CB 0.044 40.870 40.800 0.043 0.000 1.087 50 D HN 0.372 8.763 8.370 0.035 0.000 0.485 51 V N -0.724 119.222 119.914 0.053 0.000 3.471 51 V HA 0.468 nan 4.120 nan 0.000 0.258 51 V C 0.161 176.283 176.094 0.047 0.000 1.192 51 V CA -1.107 61.220 62.300 0.046 0.000 1.116 51 V CB 0.339 32.189 31.823 0.045 0.000 0.792 51 V HN 0.352 8.581 8.190 0.065 0.000 0.459 52 G N 0.593 109.429 108.800 0.060 0.000 2.357 52 G HA2 -0.055 nan 3.960 nan 0.000 0.289 52 G HA3 -0.055 nan 3.960 nan 0.000 0.289 52 G C -3.053 171.899 174.900 0.087 0.000 1.302 52 G CA -0.469 44.664 45.100 0.056 0.000 0.936 52 G HN -0.771 7.563 8.290 0.072 0.000 0.513 53 R N 0.113 120.659 120.500 0.076 0.000 2.589 53 R HA 0.806 nan 4.340 nan 0.000 0.293 53 R C -0.720 175.646 176.300 0.109 0.000 0.963 53 R CA -1.098 55.071 56.100 0.115 0.000 0.905 53 R CB 2.006 32.341 30.300 0.058 0.000 1.144 53 R HN 0.149 8.447 8.270 0.047 0.000 0.459 54 I N 6.608 127.279 120.570 0.168 0.000 2.354 54 I HA 0.187 nan 4.170 nan 0.000 0.292 54 I C -1.638 174.524 176.117 0.074 0.000 0.989 54 I CA -0.493 60.879 61.300 0.121 0.000 1.188 54 I CB 1.928 40.051 38.000 0.204 0.000 1.342 54 I HN 0.689 9.052 8.210 0.254 0.000 0.457 55 V N 7.705 127.625 119.914 0.010 0.000 2.384 55 V HA 0.645 nan 4.120 nan 0.000 0.287 55 V C -1.274 174.763 176.094 -0.096 0.000 1.020 55 V CA -1.346 60.941 62.300 -0.023 0.000 0.850 55 V CB 1.247 33.066 31.823 -0.006 0.000 0.987 55 V HN 0.835 8.915 8.190 -0.002 0.108 0.436 56 I N 6.282 126.759 120.570 -0.156 0.000 2.378 56 I HA 0.553 nan 4.170 nan 0.000 0.291 56 I C -0.817 175.148 176.117 -0.253 0.000 0.992 56 I CA -1.420 59.743 61.300 -0.230 0.000 1.154 56 I CB 2.376 40.218 38.000 -0.264 0.000 1.315 56 I HN 0.980 9.095 8.210 -0.159 0.000 0.448 57 G N 5.868 114.460 108.800 -0.346 0.000 2.372 57 G HA2 0.584 nan 3.960 nan 0.000 0.283 57 G HA3 0.584 nan 3.960 nan 0.000 0.283 57 G C -2.196 172.276 174.900 -0.712 0.000 1.177 57 G CA -1.093 43.728 45.100 -0.464 0.000 0.842 57 G HN 0.856 8.931 8.290 -0.359 0.000 0.503 58 L N 2.539 123.380 121.223 -0.636 0.000 2.346 58 L HA 0.668 nan 4.340 nan 0.000 0.274 58 L C -1.127 175.364 176.870 -0.632 0.000 1.007 58 L CA -1.407 53.103 54.840 -0.549 0.000 0.818 58 L CB 3.356 45.305 42.059 -0.183 0.000 1.284 58 L HN 0.676 8.600 8.230 -0.509 0.000 0.424 59 F N 1.435 121.343 119.950 -0.071 0.000 2.509 59 F HA 0.329 nan 4.527 nan 0.000 0.344 59 F C 0.856 176.657 175.800 0.001 0.000 1.197 59 F CA -1.428 56.536 58.000 -0.060 0.000 1.294 59 F CB -2.007 36.965 39.000 -0.046 0.000 1.643 59 F HN 0.399 8.610 8.300 -0.149 0.000 0.596 60 G N 2.459 111.302 108.800 0.071 0.000 2.470 60 G HA2 -0.348 nan 3.960 nan 0.000 0.220 60 G HA3 -0.348 nan 3.960 nan 0.000 0.220 60 G C 0.315 175.265 174.900 0.083 0.000 1.121 60 G CA 1.484 46.624 45.100 0.065 0.000 0.766 60 G HN 0.300 8.536 8.290 -0.022 0.040 0.553 61 N N -1.245 117.515 118.700 0.101 0.000 2.376 61 N HA 0.037 nan 4.740 nan 0.000 0.177 61 N C 1.335 176.921 175.510 0.126 0.000 1.024 61 N CA 1.343 54.453 53.050 0.098 0.000 0.893 61 N CB 0.315 38.861 38.487 0.099 0.000 0.980 61 N HN -0.040 8.376 8.380 0.114 0.032 0.439 62 V N -2.261 117.754 119.914 0.169 0.000 2.426 62 V HA 0.001 nan 4.120 nan 0.000 0.242 62 V C 0.618 176.802 176.094 0.150 0.000 1.036 62 V CA 2.499 64.912 62.300 0.189 0.000 1.044 62 V CB 1.198 33.155 31.823 0.225 0.000 0.688 62 V HN -0.614 7.553 8.190 0.190 0.137 0.462 63 V N -7.220 112.788 119.914 0.157 0.000 2.405 63 V HA 0.565 nan 4.120 nan 0.000 0.253 63 V C -2.068 174.092 176.094 0.109 0.000 0.963 63 V CA -3.198 59.181 62.300 0.131 0.000 1.003 63 V CB -1.826 30.102 31.823 0.175 0.000 1.251 63 V HN -0.360 7.942 8.190 0.187 0.000 0.520 64 P HA -0.176 nan 4.420 nan 0.000 0.215 64 P C 1.370 178.695 177.300 0.041 0.000 1.153 64 P CA 2.824 65.955 63.100 0.052 0.000 0.853 64 P CB 0.148 31.868 31.700 0.033 0.000 0.788 65 K N -2.419 117.991 120.400 0.017 0.000 2.103 65 K HA -0.173 nan 4.320 nan 0.000 0.204 65 K C 2.568 179.189 176.600 0.035 0.000 1.052 65 K CA 3.460 59.734 56.287 -0.022 0.000 0.945 65 K CB -0.209 32.173 32.500 -0.196 0.000 0.722 65 K HN -0.151 8.621 8.250 0.021 -0.510 0.443 66 T N 3.725 118.343 114.554 0.107 0.000 2.746 66 T HA -0.211 nan 4.350 nan 0.000 0.267 66 T C 2.111 176.796 174.700 -0.025 0.000 1.039 66 T CA 4.975 67.159 62.100 0.140 0.000 1.142 66 T CB -0.408 68.540 68.868 0.134 0.000 0.866 66 T HN -0.039 8.619 8.240 0.112 -0.351 0.444 67 V N 1.881 121.817 119.914 0.036 0.000 2.427 67 V HA -0.383 nan 4.120 nan 0.000 0.248 67 V C 1.358 177.496 176.094 0.074 0.000 1.051 67 V CA 4.461 66.806 62.300 0.075 0.000 1.048 67 V CB -0.841 31.042 31.823 0.100 0.000 0.666 67 V HN 0.030 8.264 8.190 0.074 0.000 0.456 68 E N -0.193 120.034 120.200 0.044 0.000 2.077 68 E HA -0.481 nan 4.350 nan 0.000 0.193 68 E C 1.875 178.441 176.600 -0.055 0.000 0.989 68 E CA 3.541 59.948 56.400 0.012 0.000 0.800 68 E CB -0.174 29.556 29.700 0.049 0.000 0.746 68 E HN -0.159 8.152 8.360 0.051 0.080 0.452 69 N N -0.097 118.551 118.700 -0.086 0.000 2.043 69 N HA -0.326 nan 4.740 nan 0.000 0.193 69 N C 1.750 177.228 175.510 -0.053 0.000 1.037 69 N CA 3.273 56.200 53.050 -0.204 0.000 0.851 69 N CB -0.079 38.251 38.487 -0.262 0.000 1.027 69 N HN -0.279 8.088 8.380 -0.021 0.000 0.422 70 F N 0.083 119.976 119.950 -0.095 0.000 2.095 70 F HA -0.341 nan 4.527 nan 0.000 0.298 70 F C 1.912 177.717 175.800 0.008 0.000 1.104 70 F CA 3.890 61.901 58.000 0.019 0.000 1.232 70 F CB 0.193 39.176 39.000 -0.027 0.000 0.987 70 F HN -0.427 7.961 8.300 0.146 0.000 0.475 71 V N -1.038 118.902 119.914 0.045 0.000 2.295 71 V HA -0.562 nan 4.120 nan 0.000 0.246 71 V C 1.748 177.731 176.094 -0.185 0.000 1.049 71 V CA 4.357 66.609 62.300 -0.080 0.000 1.024 71 V CB -1.286 30.517 31.823 -0.033 0.000 0.648 71 V HN 0.055 8.320 8.190 0.125 0.000 0.447 72 A N -0.700 122.002 122.820 -0.197 0.000 1.908 72 A HA -0.347 nan 4.320 nan 0.000 0.218 72 A C 2.033 179.390 177.584 -0.378 0.000 1.181 72 A CA 3.420 55.294 52.037 -0.271 0.000 0.627 72 A CB -0.778 18.051 19.000 -0.285 0.000 0.818 72 A HN -0.112 7.946 8.150 -0.154 0.000 0.445 73 L N -2.782 118.178 121.223 -0.438 0.000 2.141 73 L HA -0.365 nan 4.340 nan 0.000 0.209 73 L C 2.440 178.961 176.870 -0.582 0.000 1.094 73 L CA 2.750 57.185 54.840 -0.676 0.000 0.763 73 L CB -0.420 41.071 42.059 -0.946 0.000 0.908 73 L HN 0.079 8.095 8.230 -0.356 0.000 0.437 74 A N -1.245 121.368 122.820 -0.344 0.000 1.968 74 A HA -0.221 nan 4.320 nan 0.000 0.217 74 A C 1.526 178.966 177.584 -0.240 0.000 1.169 74 A CA 3.324 55.265 52.037 -0.159 0.000 0.638 74 A CB -0.519 18.326 19.000 -0.258 0.000 0.812 74 A HN 0.098 7.951 8.150 -0.357 0.082 0.446 75 T N -5.869 108.526 114.554 -0.266 0.000 3.014 75 T HA -0.100 nan 4.350 nan 0.000 0.263 75 T C 1.832 176.393 174.700 -0.232 0.000 1.078 75 T CA 1.278 63.240 62.100 -0.231 0.000 1.135 75 T CB 0.242 68.993 68.868 -0.195 0.000 0.895 75 T HN -0.036 8.040 8.240 -0.274 0.000 0.480 76 G N 3.624 112.240 108.800 -0.308 0.000 2.143 76 G HA2 -0.373 nan 3.960 nan 0.000 0.248 76 G HA3 -0.373 nan 3.960 nan 0.000 0.248 76 G C 0.654 175.358 174.900 -0.328 0.000 0.991 76 G CA 0.322 45.217 45.100 -0.342 0.000 0.689 76 G HN 0.155 8.215 8.290 -0.351 0.020 0.522 77 E N -0.030 119.986 120.200 -0.307 0.000 2.204 77 E HA -0.207 nan 4.350 nan 0.000 0.194 77 E C 0.870 177.297 176.600 -0.288 0.000 0.989 77 E CA 2.019 58.270 56.400 -0.248 0.000 0.824 77 E CB -0.371 29.207 29.700 -0.203 0.000 0.756 77 E HN -0.383 7.756 8.360 -0.304 0.038 0.477 78 K N -3.223 116.909 120.400 -0.447 0.000 2.525 78 K HA -0.001 nan 4.320 nan 0.000 0.192 78 K C 0.669 176.967 176.600 -0.503 0.000 1.029 78 K CA -0.832 55.149 56.287 -0.509 0.000 1.029 78 K CB -0.332 31.706 32.500 -0.770 0.000 0.814 78 K HN -0.104 7.799 8.250 -0.530 0.029 0.503 79 G N -0.987 107.555 108.800 -0.430 0.000 2.144 79 G HA2 -0.316 nan 3.960 nan 0.000 0.218 79 G HA3 -0.316 nan 3.960 nan 0.000 0.218 79 G C -1.487 173.333 174.900 -0.134 0.000 0.988 79 G CA 0.420 45.396 45.100 -0.208 0.000 0.659 79 G HN 0.012 7.844 8.290 -0.434 0.197 0.522 80 Y N -5.648 114.513 120.300 -0.233 0.000 2.656 80 Y HA 0.360 nan 4.550 nan 0.000 0.334 80 Y C -2.243 173.275 175.900 -0.636 0.000 1.179 80 Y CA -2.953 54.944 58.100 -0.338 0.000 1.050 80 Y CB 1.423 39.751 38.460 -0.222 0.000 1.308 80 Y HN -0.767 6.987 8.280 -0.877 0.000 0.456 81 G N -1.767 106.530 108.800 -0.839 0.000 2.351 81 G HA2 -0.155 nan 3.960 nan 0.000 0.279 81 G HA3 -0.155 nan 3.960 nan 0.000 0.279 81 G C -1.571 172.902 174.900 -0.712 0.000 1.297 81 G CA 0.047 44.507 45.100 -1.067 0.000 0.886 81 G HN -0.467 7.392 8.290 -0.718 0.000 0.493 82 Y N -1.743 118.355 120.300 -0.337 0.000 2.439 82 Y HA -0.190 nan 4.550 nan 0.000 0.292 82 Y C 0.547 176.344 175.900 -0.172 0.000 1.130 82 Y CA 0.590 58.575 58.100 -0.191 0.000 1.254 82 Y CB 0.716 39.053 38.460 -0.204 0.000 1.000 82 Y HN -0.159 7.802 8.280 -0.531 0.000 0.554 83 K N 0.068 120.453 120.400 -0.026 0.000 2.419 83 K HA -0.340 nan 4.320 nan 0.000 0.282 83 K C 0.621 177.217 176.600 -0.007 0.000 1.056 83 K CA 1.823 58.098 56.287 -0.019 0.000 1.035 83 K CB -0.450 32.031 32.500 -0.032 0.000 0.921 83 K HN -0.365 7.794 8.250 -0.095 0.035 0.472 84 G N 5.720 114.520 108.800 0.000 0.000 2.195 84 G HA2 -0.357 nan 3.960 nan 0.000 0.224 84 G HA3 -0.357 nan 3.960 nan 0.000 0.224 84 G C -0.800 174.109 174.900 0.015 0.000 0.990 84 G CA -0.068 45.040 45.100 0.014 0.000 0.639 84 G HN 0.908 9.190 8.290 -0.013 0.000 0.514 85 S N 0.539 116.242 115.700 0.005 0.000 2.645 85 S HA 0.339 nan 4.470 nan 0.000 0.266 85 S C -0.850 173.689 174.600 -0.102 0.000 1.258 85 S CA -0.501 57.698 58.200 -0.001 0.000 0.990 85 S CB 1.403 64.652 63.200 0.081 0.000 0.967 85 S HN -0.173 8.080 8.310 -0.002 0.056 0.556 86 I N -6.152 114.356 120.570 -0.103 0.000 3.170 86 I HA 0.873 nan 4.170 nan 0.000 0.312 86 I C -0.896 175.089 176.117 -0.220 0.000 1.085 86 I CA -1.958 59.283 61.300 -0.099 0.000 0.999 86 I CB 3.537 41.559 38.000 0.036 0.000 1.233 86 I HN -0.215 7.960 8.210 -0.059 0.000 0.467 87 F N 0.677 120.627 119.950 -0.000 0.000 2.375 87 F HA 0.118 nan 4.527 nan 0.000 0.362 87 F C 0.257 176.046 175.800 -0.018 0.000 1.129 87 F CA 0.087 58.058 58.000 -0.049 0.000 1.154 87 F CB -0.344 38.619 39.000 -0.062 0.000 1.205 87 F HN -0.146 8.314 8.300 0.267 0.000 0.513 88 H N 2.388 121.496 119.070 0.062 0.000 2.535 88 H HA 0.029 nan 4.556 nan 0.000 0.273 88 H C -0.664 174.702 175.328 0.062 0.000 0.983 88 H CA 0.384 56.461 56.048 0.047 0.000 1.238 88 H CB 0.979 30.744 29.762 0.005 0.000 1.412 88 H HN -0.183 8.134 8.280 0.063 0.000 0.562 89 R N -0.343 119.949 120.500 -0.347 0.000 2.502 89 R HA 0.207 nan 4.340 nan 0.000 0.298 89 R C -2.720 173.507 176.300 -0.121 0.000 1.018 89 R CA -0.375 55.600 56.100 -0.209 0.000 0.899 89 R CB 2.721 32.826 30.300 -0.326 0.000 1.181 89 R HN -0.915 7.087 8.270 -0.381 0.040 0.444 90 V N 7.840 127.734 119.914 -0.033 0.000 2.483 90 V HA 0.685 nan 4.120 nan 0.000 0.297 90 V C -1.987 174.120 176.094 0.022 0.000 1.027 90 V CA -0.650 61.639 62.300 -0.018 0.000 0.855 90 V CB 2.617 34.437 31.823 -0.005 0.000 0.995 90 V HN 0.660 8.849 8.190 -0.001 0.000 0.424 91 I N 6.332 126.930 120.570 0.046 0.000 2.439 91 I HA 0.346 nan 4.170 nan 0.000 0.283 91 I C -1.575 174.622 176.117 0.134 0.000 1.023 91 I CA -1.152 60.220 61.300 0.121 0.000 1.100 91 I CB 3.336 41.487 38.000 0.251 0.000 1.238 91 I HN 0.402 8.617 8.210 0.008 0.000 0.445 92 K N 6.030 126.493 120.400 0.106 0.000 2.485 92 K HA -0.217 nan 4.320 nan 0.000 0.277 92 K C -0.307 176.383 176.600 0.151 0.000 0.990 92 K CA 1.146 57.498 56.287 0.108 0.000 0.994 92 K CB -0.060 32.486 32.500 0.077 0.000 0.906 92 K HN 0.377 8.678 8.250 0.085 0.000 0.488 93 D N -1.286 119.212 120.400 0.163 0.000 3.077 93 D HA -0.450 nan 4.640 nan 0.000 0.217 93 D C -1.616 174.867 176.300 0.306 0.000 1.162 93 D CA 2.081 56.198 54.000 0.195 0.000 0.943 93 D CB -1.601 39.290 40.800 0.151 0.000 1.122 93 D HN 0.718 9.563 8.370 0.152 -0.384 0.413 94 F N -3.087 116.925 119.950 0.104 0.000 2.182 94 F HA 0.313 nan 4.527 nan 0.000 0.254 94 F C -2.395 173.464 175.800 0.098 0.000 0.972 94 F CA 0.714 58.786 58.000 0.121 0.000 1.182 94 F CB 3.284 42.347 39.000 0.105 0.000 1.382 94 F HN -0.302 8.089 8.300 0.265 0.068 0.718 95 M N -6.449 113.000 119.600 -0.252 0.000 3.015 95 M HA 0.436 nan 4.480 nan 0.000 0.272 95 M C -2.985 173.203 176.300 -0.187 0.000 1.085 95 M CA -0.341 54.778 55.300 -0.301 0.000 0.795 95 M CB 3.016 35.237 32.600 -0.631 0.000 1.632 95 M HN -0.279 7.965 8.290 -0.076 0.000 0.535 96 I N -5.945 114.565 120.570 -0.100 0.000 2.530 96 I HA 0.858 nan 4.170 nan 0.000 0.297 96 I C -2.322 173.797 176.117 0.003 0.000 1.011 96 I CA -2.149 59.102 61.300 -0.081 0.000 1.107 96 I CB 2.971 40.866 38.000 -0.175 0.000 1.285 96 I HN 0.085 8.272 8.210 -0.039 0.000 0.436 97 Q N 4.147 123.923 119.800 -0.040 0.000 2.375 97 Q HA 0.849 nan 4.340 nan 0.000 0.271 97 Q C -1.577 174.298 176.000 -0.208 0.000 1.074 97 Q CA -1.867 53.857 55.803 -0.131 0.000 0.808 97 Q CB 4.590 33.177 28.738 -0.251 0.000 1.327 97 Q HN 0.550 8.774 8.270 -0.077 0.000 0.441 98 G N 0.552 109.080 108.800 -0.452 0.000 2.731 98 G HA2 0.652 nan 3.960 nan 0.000 0.309 98 G HA3 0.652 nan 3.960 nan 0.000 0.309 98 G C -2.080 172.527 174.900 -0.488 0.000 1.273 98 G CA -0.187 44.604 45.100 -0.514 0.000 0.798 98 G HN 0.513 8.412 8.290 -0.651 0.000 0.509 99 G N -2.292 106.374 108.800 -0.224 0.000 2.175 99 G HA2 -0.450 nan 3.960 nan 0.000 0.244 99 G HA3 -0.450 nan 3.960 nan 0.000 0.244 99 G C -1.107 174.019 174.900 0.377 0.000 0.982 99 G CA 0.224 45.534 45.100 0.349 0.000 0.641 99 G HN 0.175 8.278 8.290 -0.311 0.000 0.527 100 D N 1.697 122.167 120.400 0.118 0.000 2.517 100 D HA 0.034 nan 4.640 nan 0.000 0.220 100 D C 0.303 176.579 176.300 -0.041 0.000 1.158 100 D CA -2.062 51.902 54.000 -0.060 0.000 0.992 100 D CB -1.412 39.251 40.800 -0.228 0.000 1.058 100 D HN -0.156 8.205 8.370 0.073 0.053 0.516 101 F N 0.676 120.654 119.950 0.046 0.000 2.780 101 F HA 0.221 nan 4.527 nan 0.000 0.299 101 F C -0.423 175.370 175.800 -0.012 0.000 1.146 101 F CA 0.337 58.350 58.000 0.021 0.000 1.428 101 F CB -0.599 38.424 39.000 0.038 0.000 1.115 101 F HN -0.428 7.787 8.300 -0.085 0.035 0.583 102 T N -4.457 109.843 114.554 -0.422 0.000 2.988 102 T HA 0.062 nan 4.350 nan 0.000 0.240 102 T C 0.590 175.196 174.700 -0.156 0.000 1.014 102 T CA 0.626 62.566 62.100 -0.266 0.000 1.155 102 T CB 0.765 69.404 68.868 -0.381 0.000 0.872 102 T HN -0.403 7.616 8.240 -0.562 -0.116 0.440 103 A N 0.219 122.931 122.820 -0.180 0.000 2.252 103 A HA 0.299 nan 4.320 nan 0.000 0.213 103 A C -0.537 176.970 177.584 -0.129 0.000 1.188 103 A CA -0.306 51.648 52.037 -0.137 0.000 0.863 103 A CB 0.956 19.867 19.000 -0.148 0.000 0.893 103 A HN -0.309 8.019 8.150 -0.234 -0.318 0.495 104 R N -3.762 116.652 120.500 -0.143 0.000 3.946 104 R HA -0.348 nan 4.340 nan 0.000 0.329 104 R C -0.724 175.473 176.300 -0.172 0.000 1.209 104 R CA 1.664 57.692 56.100 -0.120 0.000 0.909 104 R CB -1.609 28.664 30.300 -0.046 0.000 1.355 104 R HN -0.432 7.973 8.270 -0.164 -0.233 0.539 105 D N -5.949 114.283 120.400 -0.280 0.000 2.486 105 D HA 0.071 nan 4.640 nan 0.000 0.243 105 D C 0.561 176.603 176.300 -0.430 0.000 1.146 105 D CA -0.593 53.254 54.000 -0.255 0.000 0.821 105 D CB 1.344 42.059 40.800 -0.141 0.000 1.201 105 D HN -0.549 7.760 8.370 -0.278 -0.105 0.525 106 G N -0.351 108.057 108.800 -0.654 0.000 2.211 106 G HA2 -0.216 nan 3.960 nan 0.000 0.201 106 G HA3 -0.216 nan 3.960 nan 0.000 0.201 106 G C 0.487 175.284 174.900 -0.171 0.000 0.997 106 G CA 0.357 45.170 45.100 -0.479 0.000 0.652 106 G HN 0.063 8.364 8.290 -0.513 -0.319 0.500 107 T N -2.524 111.931 114.554 -0.164 0.000 3.044 107 T HA 0.229 nan 4.350 nan 0.000 0.250 107 T C 0.329 174.965 174.700 -0.106 0.000 1.081 107 T CA -0.145 61.896 62.100 -0.098 0.000 1.040 107 T CB 0.704 69.520 68.868 -0.086 0.000 0.962 107 T HN 0.053 8.579 8.240 -0.205 -0.408 0.506 108 G N 1.801 110.509 108.800 -0.154 0.000 3.135 108 G HA2 0.572 nan 3.960 nan 0.000 0.159 108 G HA3 0.572 nan 3.960 nan 0.000 0.159 108 G C -1.552 173.226 174.900 -0.203 0.000 1.244 108 G CA -1.422 43.572 45.100 -0.178 0.000 0.965 108 G HN -0.469 8.129 8.290 -0.192 -0.424 0.599 109 G N -1.837 106.745 108.800 -0.365 0.000 2.663 109 G HA2 -0.179 nan 3.960 nan 0.000 0.686 109 G HA3 -0.179 nan 3.960 nan 0.000 0.686 109 G C -2.135 172.588 174.900 -0.296 0.000 1.288 109 G CA -0.418 44.364 45.100 -0.530 0.000 0.836 109 G HN -0.261 7.797 8.290 -0.387 0.000 0.584 110 M N -3.319 116.190 119.600 -0.151 0.000 2.732 110 M HA 0.515 nan 4.480 nan 0.000 0.272 110 M C -2.135 174.311 176.300 0.243 0.000 1.203 110 M CA -0.590 54.745 55.300 0.058 0.000 0.841 110 M CB 3.721 36.303 32.600 -0.029 0.000 1.685 110 M HN -0.296 7.914 8.290 -0.134 0.000 0.492 111 S N -1.383 114.454 115.700 0.229 0.000 2.738 111 S HA 0.560 nan 4.470 nan 0.000 0.284 111 S C 1.628 176.240 174.600 0.020 0.000 1.146 111 S CA -1.275 57.031 58.200 0.175 0.000 0.997 111 S CB 3.762 67.141 63.200 0.299 0.000 1.081 111 S HN 0.212 8.642 8.310 0.201 0.000 0.553 112 I N -5.663 114.736 120.570 -0.286 0.000 3.444 112 I HA 0.014 nan 4.170 nan 0.000 0.287 112 I C -0.276 175.595 176.117 -0.409 0.000 1.302 112 I CA 1.675 62.778 61.300 -0.327 0.000 1.368 112 I CB -0.254 37.442 38.000 -0.507 0.000 1.048 112 I HN 0.458 8.752 8.210 -0.449 -0.353 0.487 113 Y N -1.371 118.916 120.300 -0.022 0.000 2.467 113 Y HA 0.169 nan 4.550 nan 0.000 0.250 113 Y C -0.092 175.833 175.900 0.042 0.000 1.155 113 Y CA -1.577 56.510 58.100 -0.021 0.000 1.249 113 Y CB 0.391 38.803 38.460 -0.081 0.000 1.146 113 Y HN -0.450 7.569 8.280 -0.321 0.068 0.524 114 G N -1.121 107.765 108.800 0.145 0.000 2.334 114 G HA2 -0.149 nan 3.960 nan 0.000 0.315 114 G HA3 -0.149 nan 3.960 nan 0.000 0.315 114 G C -0.990 173.984 174.900 0.123 0.000 1.284 114 G CA -0.634 44.538 45.100 0.119 0.000 0.985 114 G HN -0.948 7.342 8.290 0.089 0.053 0.504 115 E N -0.070 120.183 120.200 0.089 0.000 2.058 115 E HA -0.224 nan 4.350 nan 0.000 0.194 115 E C 0.025 176.703 176.600 0.130 0.000 0.997 115 E CA 2.856 59.300 56.400 0.072 0.000 0.801 115 E CB 0.262 29.986 29.700 0.040 0.000 0.746 115 E HN 0.413 8.818 8.360 0.074 0.000 0.450 116 T N -7.586 107.067 114.554 0.165 0.000 2.887 116 T HA 0.568 nan 4.350 nan 0.000 0.292 116 T C -1.798 173.104 174.700 0.337 0.000 1.087 116 T CA -2.492 59.728 62.100 0.201 0.000 1.009 116 T CB 2.846 71.766 68.868 0.087 0.000 1.203 116 T HN -0.661 7.667 8.240 0.147 0.000 0.518 117 F N -4.679 115.347 119.950 0.125 0.000 2.599 117 F HA 0.592 nan 4.527 nan 0.000 0.311 117 F C -3.339 172.492 175.800 0.052 0.000 1.076 117 F CA -3.638 54.422 58.000 0.100 0.000 0.937 117 F CB 0.037 39.139 39.000 0.171 0.000 1.282 117 F HN 0.399 8.742 8.300 0.072 0.000 0.460 118 P HA -0.037 nan 4.420 nan 0.000 0.270 118 P C -1.583 175.679 177.300 -0.064 0.000 1.223 118 P CA -0.310 62.796 63.100 0.010 0.000 0.785 118 P CB 0.582 32.302 31.700 0.032 0.000 0.923 119 D N 2.240 122.579 120.400 -0.103 0.000 2.382 119 D HA -0.144 nan 4.640 nan 0.000 0.259 119 D C -0.090 176.078 176.300 -0.220 0.000 1.224 119 D CA 1.245 55.121 54.000 -0.207 0.000 0.894 119 D CB 0.295 40.976 40.800 -0.198 0.000 1.127 119 D HN -0.031 8.672 8.370 -0.058 -0.368 0.487 120 E N 5.921 126.012 120.200 -0.181 0.000 2.047 120 E HA -0.317 nan 4.350 nan 0.000 0.191 120 E C -1.081 175.405 176.600 -0.190 0.000 0.987 120 E CA 2.143 58.478 56.400 -0.108 0.000 0.799 120 E CB 0.694 30.390 29.700 -0.007 0.000 0.752 120 E HN 0.696 8.968 8.360 -0.147 0.000 0.449 121 N N -6.340 112.149 118.700 -0.352 0.000 3.501 121 N HA -0.071 nan 4.740 nan 0.000 0.235 121 N C -1.800 173.400 175.510 -0.517 0.000 1.442 121 N CA -0.296 52.555 53.050 -0.332 0.000 0.872 121 N CB 0.780 39.217 38.487 -0.083 0.000 1.414 121 N HN -0.633 7.484 8.380 -0.439 0.000 0.485 122 F N -3.326 116.656 119.950 0.053 0.000 2.761 122 F HA 0.314 nan 4.527 nan 0.000 0.367 122 F C 0.128 175.955 175.800 0.045 0.000 1.386 122 F CA -0.880 57.147 58.000 0.045 0.000 1.177 122 F CB 0.287 39.308 39.000 0.034 0.000 1.092 122 F HN 0.249 8.595 8.300 0.078 0.000 0.517 123 K N -0.316 120.190 120.400 0.176 0.000 2.097 123 K HA -0.177 nan 4.320 nan 0.000 0.205 123 K C 0.381 177.158 176.600 0.294 0.000 1.050 123 K CA 2.316 58.723 56.287 0.200 0.000 0.938 123 K CB 0.364 32.998 32.500 0.224 0.000 0.718 123 K HN -0.031 8.587 8.250 0.124 -0.294 0.442 124 L N -1.782 119.567 121.223 0.211 0.000 2.375 124 L HA 0.048 nan 4.340 nan 0.000 0.271 124 L C -0.791 175.936 176.870 -0.238 0.000 1.107 124 L CA -0.555 54.323 54.840 0.064 0.000 0.806 124 L CB 0.892 42.947 42.059 -0.006 0.000 1.146 124 L HN -0.219 8.115 8.230 0.173 0.000 0.447 125 K N -1.181 118.732 120.400 -0.812 0.000 2.245 125 K HA 0.268 nan 4.320 nan 0.000 0.234 125 K C -0.555 175.344 176.600 -1.168 0.000 1.021 125 K CA -1.573 54.155 56.287 -0.932 0.000 0.898 125 K CB 2.395 34.273 32.500 -1.037 0.000 1.163 125 K HN -0.025 7.507 8.250 -1.195 0.000 0.459 126 H N 2.052 120.727 119.070 -0.658 0.000 2.982 126 H HA 0.050 nan 4.556 nan 0.000 0.261 126 H C -0.272 174.689 175.328 -0.611 0.000 1.603 126 H CA 0.012 55.779 56.048 -0.469 0.000 1.398 126 H CB -1.800 27.828 29.762 -0.224 0.000 1.693 126 H HN 0.396 8.867 8.280 -0.300 -0.371 0.535 127 Y N 1.430 121.224 120.300 -0.842 0.000 2.421 127 Y HA -0.283 nan 4.550 nan 0.000 0.292 127 Y C -0.653 175.075 175.900 -0.286 0.000 1.136 127 Y CA 2.412 60.117 58.100 -0.659 0.000 1.255 127 Y CB 0.422 38.300 38.460 -0.970 0.000 0.991 127 Y HN -0.697 6.650 8.280 -1.532 0.014 0.552 128 G N -5.038 103.758 108.800 -0.006 0.000 2.356 128 G HA2 -0.070 nan 3.960 nan 0.000 0.281 128 G HA3 -0.070 nan 3.960 nan 0.000 0.281 128 G C -2.430 172.675 174.900 0.342 0.000 1.246 128 G CA -0.822 44.393 45.100 0.191 0.000 0.889 128 G HN -0.833 7.363 8.290 -0.112 0.027 0.486 129 I N 0.757 121.496 120.570 0.282 0.000 2.710 129 I HA -0.472 nan 4.170 nan 0.000 0.286 129 I C 0.171 176.425 176.117 0.229 0.000 1.181 129 I CA 1.939 63.376 61.300 0.228 0.000 1.430 129 I CB -0.239 37.865 38.000 0.175 0.000 1.367 129 I HN 0.124 8.476 8.210 0.236 0.000 0.577 130 G N 4.164 113.037 108.800 0.123 0.000 2.141 130 G HA2 -0.309 nan 3.960 nan 0.000 0.242 130 G HA3 -0.309 nan 3.960 nan 0.000 0.242 130 G C -0.701 174.111 174.900 -0.147 0.000 0.982 130 G CA -0.067 45.014 45.100 -0.032 0.000 0.662 130 G HN 0.258 8.507 8.290 0.127 0.116 0.527 131 W N -0.950 120.324 121.300 -0.044 0.000 2.313 131 W HA 0.277 nan 4.660 nan 0.000 0.328 131 W C -0.985 175.399 176.519 -0.225 0.000 1.197 131 W CA 0.383 57.663 57.345 -0.107 0.000 1.235 131 W CB 0.980 30.395 29.460 -0.075 0.000 1.158 131 W HN -0.524 7.845 8.180 0.400 0.051 0.578 132 V N 3.254 123.012 119.914 -0.259 0.000 2.417 132 V HA 0.626 nan 4.120 nan 0.000 0.291 132 V C -1.672 173.966 176.094 -0.760 0.000 1.024 132 V CA -1.451 60.539 62.300 -0.517 0.000 0.861 132 V CB 1.031 32.418 31.823 -0.728 0.000 0.985 132 V HN 0.581 8.517 8.190 -0.259 0.099 0.436 133 S N 4.715 120.012 115.700 -0.672 0.000 2.588 133 S HA 0.764 nan 4.470 nan 0.000 0.275 133 S C -1.908 172.708 174.600 0.026 0.000 1.130 133 S CA -2.155 55.783 58.200 -0.436 0.000 0.855 133 S CB 3.011 65.805 63.200 -0.676 0.000 1.116 133 S HN 0.539 8.462 8.310 -0.646 0.000 0.472 134 M N 3.089 122.954 119.600 0.442 0.000 2.146 134 M HA 0.222 nan 4.480 nan 0.000 0.352 134 M C -0.567 176.140 176.300 0.678 0.000 1.343 134 M CA -2.708 52.908 55.300 0.526 0.000 1.115 134 M CB -0.833 31.970 32.600 0.338 0.000 1.657 134 M HN 0.285 8.847 8.290 0.452 0.000 0.471 135 A N 4.614 127.833 122.820 0.666 0.000 2.332 135 A HA 0.010 nan 4.320 nan 0.000 0.258 135 A C -2.482 175.361 177.584 0.431 0.000 1.087 135 A CA 0.449 52.853 52.037 0.613 0.000 0.802 135 A CB 0.736 19.985 19.000 0.416 0.000 1.042 135 A HN 0.176 8.571 8.150 0.593 0.111 0.489 136 N N -2.878 116.042 118.700 0.365 0.000 3.277 136 N HA 0.114 nan 4.740 nan 0.000 0.278 136 N C -1.794 173.811 175.510 0.158 0.000 1.544 136 N CA -0.288 52.876 53.050 0.191 0.000 0.869 136 N CB 2.119 40.661 38.487 0.092 0.000 1.584 136 N HN -0.543 8.087 8.380 0.418 0.000 0.564 137 A N -1.602 121.272 122.820 0.091 0.000 2.812 137 A HA 0.383 nan 4.320 nan 0.000 0.294 137 A C -1.100 176.515 177.584 0.052 0.000 1.014 137 A CA -0.541 51.541 52.037 0.076 0.000 1.024 137 A CB 0.223 19.257 19.000 0.056 0.000 1.162 137 A HN 0.331 8.520 8.150 0.065 0.000 0.511 138 G N -0.130 108.694 108.800 0.041 0.000 2.384 138 G HA2 -0.173 nan 3.960 nan 0.000 0.668 138 G HA3 -0.173 nan 3.960 nan 0.000 0.668 138 G C -3.274 171.633 174.900 0.011 0.000 1.280 138 G CA -0.512 44.601 45.100 0.021 0.000 0.992 138 G HN -0.283 8.306 8.290 0.043 -0.273 0.512 139 P HA -0.170 nan 4.420 nan 0.000 0.266 139 P C -0.828 176.489 177.300 0.029 0.000 1.195 139 P CA 0.072 63.199 63.100 0.044 0.000 0.768 139 P CB -0.053 31.679 31.700 0.055 0.000 0.838 140 D N 0.077 120.489 120.400 0.021 0.000 2.751 140 D HA -0.372 nan 4.640 nan 0.000 0.233 140 D C -0.256 176.028 176.300 -0.026 0.000 1.149 140 D CA 1.750 55.743 54.000 -0.013 0.000 0.682 140 D CB -1.161 39.647 40.800 0.013 0.000 1.068 140 D HN 0.243 8.996 8.370 0.047 -0.354 0.429 141 T N -8.675 105.855 114.554 -0.039 0.000 3.374 141 T HA 0.206 nan 4.350 nan 0.000 0.267 141 T C 0.285 174.948 174.700 -0.061 0.000 0.996 141 T CA -1.860 60.226 62.100 -0.023 0.000 0.977 141 T CB 0.157 69.033 68.868 0.013 0.000 1.149 141 T HN -0.617 7.600 8.240 -0.038 0.000 0.517 142 N N 2.472 121.037 118.700 -0.225 0.000 2.520 142 N HA 0.150 nan 4.740 nan 0.000 0.273 142 N C -0.628 174.788 175.510 -0.158 0.000 1.155 142 N CA 1.297 54.131 53.050 -0.360 0.000 0.967 142 N CB 1.732 39.579 38.487 -1.066 0.000 1.092 142 N HN -0.491 7.669 8.380 -0.282 0.051 0.457 143 G N 2.118 110.971 108.800 0.088 0.000 2.710 143 G HA2 0.293 nan 3.960 nan 0.000 0.198 143 G HA3 0.293 nan 3.960 nan 0.000 0.198 143 G C -1.457 173.676 174.900 0.387 0.000 1.797 143 G CA 0.231 45.481 45.100 0.249 0.000 0.759 143 G HN 0.523 8.879 8.290 0.109 0.000 0.808 144 S N -1.312 114.610 115.700 0.371 0.000 2.687 144 S HA 0.035 nan 4.470 nan 0.000 0.247 144 S C -0.084 174.931 174.600 0.692 0.000 1.050 144 S CA 0.046 58.583 58.200 0.560 0.000 1.063 144 S CB 1.806 65.374 63.200 0.614 0.000 1.039 144 S HN 0.124 8.596 8.310 0.270 0.000 0.580 145 Q N 0.905 120.983 119.800 0.463 0.000 2.293 145 Q HA 0.198 nan 4.340 nan 0.000 0.251 145 Q C -1.017 175.292 176.000 0.515 0.000 0.930 145 Q CA 0.168 56.208 55.803 0.396 0.000 0.893 145 Q CB 1.376 30.271 28.738 0.261 0.000 1.215 145 Q HN -0.571 7.908 8.270 0.348 0.000 0.425 146 F N -1.259 118.949 119.950 0.430 0.000 2.664 146 F HA 0.989 nan 4.527 nan 0.000 0.317 146 F C -2.642 173.422 175.800 0.440 0.000 1.108 146 F CA -2.424 55.847 58.000 0.451 0.000 0.957 146 F CB 3.538 42.853 39.000 0.525 0.000 1.365 146 F HN 0.349 8.526 8.300 -0.204 0.000 0.475 147 F N -5.491 114.622 119.950 0.272 0.000 2.613 147 F HA 0.902 nan 4.527 nan 0.000 0.314 147 F C -2.431 173.482 175.800 0.189 0.000 1.075 147 F CA -2.517 55.541 58.000 0.096 0.000 0.945 147 F CB 3.366 42.326 39.000 -0.068 0.000 1.310 147 F HN 0.671 9.094 8.300 0.206 0.000 0.467 148 I N 0.837 121.572 120.570 0.274 0.000 2.389 148 I HA 0.495 nan 4.170 nan 0.000 0.288 148 I C -0.576 175.615 176.117 0.125 0.000 0.999 148 I CA -1.552 59.827 61.300 0.133 0.000 1.129 148 I CB 2.026 40.097 38.000 0.117 0.000 1.288 148 I HN 0.426 8.796 8.210 0.267 0.000 0.444 149 T N 4.522 119.158 114.554 0.136 0.000 2.918 149 T HA 0.316 nan 4.350 nan 0.000 0.302 149 T C 0.606 175.362 174.700 0.093 0.000 1.045 149 T CA -0.657 61.530 62.100 0.146 0.000 1.114 149 T CB 0.723 69.718 68.868 0.211 0.000 0.965 149 T HN 0.703 9.005 8.240 0.105 0.000 0.540 150 L N 1.599 122.882 121.223 0.099 0.000 3.122 150 L HA 0.331 nan 4.340 nan 0.000 0.274 150 L C -0.658 176.323 176.870 0.185 0.000 1.222 150 L CA -0.162 54.754 54.840 0.127 0.000 1.028 150 L CB 0.668 42.799 42.059 0.121 0.000 1.386 150 L HN 0.803 8.998 8.230 0.093 0.090 0.578 151 T N -0.825 113.844 114.554 0.192 0.000 2.648 151 T HA 0.126 nan 4.350 nan 0.000 0.304 151 T C -2.900 171.888 174.700 0.147 0.000 1.312 151 T CA -1.236 60.985 62.100 0.201 0.000 1.023 151 T CB 1.876 70.918 68.868 0.289 0.000 1.612 151 T HN -0.535 7.748 8.240 0.174 0.062 0.487 152 K N 1.100 121.566 120.400 0.110 0.000 2.296 152 K HA 0.525 nan 4.320 nan 0.000 0.257 152 K C -1.470 175.040 176.600 -0.150 0.000 1.088 152 K CA -3.174 53.128 56.287 0.024 0.000 0.980 152 K CB 0.745 33.278 32.500 0.054 0.000 1.430 152 K HN 0.137 8.476 8.250 0.149 0.000 0.441 153 P HA 0.249 nan 4.420 nan 0.000 0.225 153 P C -0.093 176.611 177.300 -0.993 0.000 1.830 153 P CA -0.741 61.626 63.100 -1.222 0.000 1.051 153 P CB -0.785 30.348 31.700 -0.945 0.000 1.929 154 T N 3.272 117.545 114.554 -0.469 0.000 2.849 154 T HA -0.176 nan 4.350 nan 0.000 0.270 154 T C 1.739 176.378 174.700 -0.102 0.000 1.066 154 T CA 4.297 66.293 62.100 -0.173 0.000 1.130 154 T CB -0.518 68.359 68.868 0.015 0.000 0.864 154 T HN 0.236 8.256 8.240 -0.286 0.048 0.481 155 W N -0.221 121.060 121.300 -0.032 0.000 2.468 155 W HA -0.179 nan 4.660 nan 0.000 0.262 155 W C 0.842 177.341 176.519 -0.033 0.000 1.241 155 W CA 1.516 58.837 57.345 -0.039 0.000 1.232 155 W CB -1.379 28.046 29.460 -0.057 0.000 1.124 155 W HN -0.447 7.759 8.180 0.082 0.023 0.597 156 L N -2.317 118.649 121.223 -0.429 0.000 2.446 156 L HA -0.079 nan 4.340 nan 0.000 0.219 156 L C -0.117 176.705 176.870 -0.080 0.000 1.116 156 L CA 0.231 54.904 54.840 -0.278 0.000 0.844 156 L CB -0.352 41.313 42.059 -0.657 0.000 0.970 156 L HN 0.057 7.643 8.230 -0.808 0.159 0.457 157 D N -0.366 120.004 120.400 -0.050 0.000 2.455 157 D HA -0.133 nan 4.640 nan 0.000 0.241 157 D C 1.083 177.347 176.300 -0.060 0.000 1.138 157 D CA 2.180 56.225 54.000 0.075 0.000 0.877 157 D CB 0.022 40.823 40.800 0.001 0.000 1.187 157 D HN -0.675 7.504 8.370 -0.128 0.114 0.451 158 G N 3.158 111.862 108.800 -0.159 0.000 2.205 158 G HA2 -0.430 nan 3.960 nan 0.000 0.261 158 G HA3 -0.430 nan 3.960 nan 0.000 0.261 158 G C 0.019 174.300 174.900 -1.031 0.000 0.980 158 G CA 1.511 46.242 45.100 -0.614 0.000 0.632 158 G HN 0.642 8.932 8.290 0.001 0.000 0.533 159 K N -1.794 118.344 120.400 -0.437 0.000 2.435 159 K HA 0.191 nan 4.320 nan 0.000 0.199 159 K C -0.457 176.039 176.600 -0.173 0.000 1.153 159 K CA 0.312 56.408 56.287 -0.317 0.000 0.974 159 K CB 1.815 34.256 32.500 -0.098 0.000 0.997 159 K HN -0.243 7.873 8.250 -0.110 0.067 0.547 160 H N -1.138 118.148 119.070 0.360 0.000 2.600 160 H HA 0.143 nan 4.556 nan 0.000 0.357 160 H C -1.169 174.498 175.328 0.566 0.000 1.106 160 H CA -0.713 55.644 56.048 0.515 0.000 1.193 160 H CB 2.970 33.089 29.762 0.596 0.000 1.594 160 H HN -0.700 7.804 8.280 0.374 0.000 0.526 161 V N 5.102 125.292 119.914 0.460 0.000 2.439 161 V HA -0.052 nan 4.120 nan 0.000 0.271 161 V C -0.757 175.503 176.094 0.277 0.000 1.040 161 V CA 0.405 62.869 62.300 0.274 0.000 1.002 161 V CB -0.557 31.311 31.823 0.075 0.000 1.000 161 V HN 0.706 9.121 8.190 0.375 0.000 0.477 162 V N 7.108 127.091 119.914 0.115 0.000 2.649 162 V HA 0.351 nan 4.120 nan 0.000 0.292 162 V C -0.228 175.975 176.094 0.181 0.000 1.055 162 V CA 0.490 62.776 62.300 -0.023 0.000 1.023 162 V CB -0.006 31.670 31.823 -0.246 0.000 0.992 162 V HN 0.427 8.680 8.190 0.105 0.000 0.480 163 F N 0.362 120.352 119.950 0.067 0.000 3.031 163 F HA 0.481 nan 4.527 nan 0.000 0.365 163 F C -1.936 173.928 175.800 0.106 0.000 1.128 163 F CA -1.016 57.049 58.000 0.108 0.000 1.068 163 F CB 2.500 41.498 39.000 -0.003 0.000 1.280 163 F HN 0.583 8.595 8.300 -0.481 0.000 0.529 164 G N -1.912 106.627 108.800 -0.435 0.000 2.645 164 G HA2 0.411 nan 3.960 nan 0.000 0.292 164 G HA3 0.411 nan 3.960 nan 0.000 0.292 164 G C -3.093 171.522 174.900 -0.475 0.000 1.415 164 G CA 0.075 44.865 45.100 -0.515 0.000 0.785 164 G HN -0.673 7.335 8.290 -0.470 0.000 0.483 165 K N -1.294 118.726 120.400 -0.634 0.000 2.550 165 K HA 0.561 nan 4.320 nan 0.000 0.252 165 K C -1.486 174.812 176.600 -0.502 0.000 0.943 165 K CA -0.877 54.951 56.287 -0.764 0.000 0.806 165 K CB 4.469 36.314 32.500 -1.092 0.000 1.289 165 K HN 0.223 8.080 8.250 -0.655 0.000 0.435 166 V N 7.307 126.990 119.914 -0.385 0.000 2.485 166 V HA 0.017 nan 4.120 nan 0.000 0.287 166 V C -0.008 175.965 176.094 -0.203 0.000 1.022 166 V CA 2.019 64.177 62.300 -0.236 0.000 1.067 166 V CB -0.813 30.914 31.823 -0.160 0.000 0.967 166 V HN 0.621 8.568 8.190 -0.405 0.000 0.479 167 L N 7.796 128.928 121.223 -0.152 0.000 2.316 167 L HA 0.161 nan 4.340 nan 0.000 0.207 167 L C 0.081 176.911 176.870 -0.066 0.000 1.070 167 L CA 1.296 56.078 54.840 -0.096 0.000 0.820 167 L CB 1.054 43.081 42.059 -0.053 0.000 0.992 167 L HN 0.905 9.045 8.230 -0.150 0.000 0.466 168 D N -3.665 116.700 120.400 -0.058 0.000 2.753 168 D HA 0.213 nan 4.640 nan 0.000 0.224 168 D C -1.158 175.128 176.300 -0.024 0.000 1.213 168 D CA -0.341 53.637 54.000 -0.037 0.000 0.833 168 D CB 2.822 43.602 40.800 -0.032 0.000 1.607 168 D HN -0.407 7.923 8.370 -0.065 0.000 0.463 169 G N 3.086 111.879 108.800 -0.012 0.000 2.131 169 G HA2 -0.285 nan 3.960 nan 0.000 0.201 169 G HA3 -0.285 nan 3.960 nan 0.000 0.201 169 G C 0.790 175.682 174.900 -0.014 0.000 1.000 169 G CA 0.736 45.837 45.100 0.001 0.000 0.680 169 G HN 0.368 8.651 8.290 -0.012 0.000 0.514 170 M N -0.175 119.410 119.600 -0.026 0.000 2.267 170 M HA -0.281 nan 4.480 nan 0.000 0.263 170 M C 1.327 177.616 176.300 -0.018 0.000 1.063 170 M CA 2.439 57.701 55.300 -0.064 0.000 1.090 170 M CB -1.121 31.462 32.600 -0.029 0.000 1.392 170 M HN 0.113 8.391 8.290 -0.020 0.000 0.422 171 T N -3.721 110.867 114.554 0.056 0.000 2.833 171 T HA -0.250 nan 4.350 nan 0.000 0.269 171 T C 1.840 176.574 174.700 0.057 0.000 1.054 171 T CA 3.046 65.204 62.100 0.097 0.000 1.135 171 T CB -0.646 68.261 68.868 0.066 0.000 0.869 171 T HN 0.003 8.251 8.240 0.042 0.017 0.466 172 V N 2.518 122.443 119.914 0.018 0.000 2.343 172 V HA -0.320 nan 4.120 nan 0.000 0.247 172 V C 1.619 177.683 176.094 -0.049 0.000 1.051 172 V CA 3.939 66.241 62.300 0.004 0.000 1.036 172 V CB -0.958 30.879 31.823 0.024 0.000 0.654 172 V HN -0.463 7.629 8.190 0.016 0.108 0.451 173 V N -0.229 119.623 119.914 -0.103 0.000 2.343 173 V HA -0.493 nan 4.120 nan 0.000 0.247 173 V C 2.096 178.088 176.094 -0.169 0.000 1.051 173 V CA 4.612 66.791 62.300 -0.202 0.000 1.036 173 V CB -1.109 30.558 31.823 -0.260 0.000 0.654 173 V HN -0.391 7.671 8.190 -0.085 0.077 0.451 174 H N -1.275 117.772 119.070 -0.037 0.000 2.462 174 H HA -0.073 nan 4.556 nan 0.000 0.292 174 H C 2.798 178.110 175.328 -0.026 0.000 1.049 174 H CA 2.227 58.261 56.048 -0.024 0.000 1.334 174 H CB -0.460 29.299 29.762 -0.005 0.000 1.404 174 H HN 0.102 8.264 8.280 -0.054 0.086 0.544 175 S N 0.671 116.420 115.700 0.080 0.000 2.370 175 S HA -0.281 nan 4.470 nan 0.000 0.226 175 S C 2.005 176.609 174.600 0.008 0.000 1.033 175 S CA 3.833 62.056 58.200 0.039 0.000 1.011 175 S CB -0.369 62.847 63.200 0.027 0.000 0.852 175 S HN 0.117 8.391 8.310 0.072 0.079 0.457 176 I N 0.386 120.930 120.570 -0.043 0.000 2.315 176 I HA -0.309 nan 4.170 nan 0.000 0.248 176 I C 1.520 177.610 176.117 -0.045 0.000 1.117 176 I CA 3.309 64.559 61.300 -0.083 0.000 1.404 176 I CB 0.173 38.020 38.000 -0.254 0.000 1.071 176 I HN -0.319 7.852 8.210 -0.066 0.000 0.419 177 E N 1.101 121.288 120.200 -0.021 0.000 2.118 177 E HA -0.329 nan 4.350 nan 0.000 0.195 177 E C 1.341 177.965 176.600 0.040 0.000 0.992 177 E CA 2.981 59.396 56.400 0.024 0.000 0.804 177 E CB 0.028 29.789 29.700 0.101 0.000 0.741 177 E HN -0.447 7.819 8.360 -0.025 0.080 0.458 178 L N -3.231 118.017 121.223 0.042 0.000 2.627 178 L HA -0.043 nan 4.340 nan 0.000 0.233 178 L C 0.103 176.989 176.870 0.026 0.000 1.144 178 L CA -0.236 54.624 54.840 0.034 0.000 0.892 178 L CB -0.490 41.587 42.059 0.030 0.000 1.039 178 L HN -0.715 7.544 8.230 0.048 0.000 0.442 179 Q N -0.543 119.271 119.800 0.023 0.000 2.313 179 Q HA -0.112 nan 4.340 nan 0.000 0.266 179 Q C -0.422 175.593 176.000 0.026 0.000 0.989 179 Q CA -0.538 55.279 55.803 0.025 0.000 0.890 179 Q CB 0.173 28.927 28.738 0.027 0.000 1.200 179 Q HN -0.657 7.445 8.270 0.019 0.179 0.396 180 A N 6.036 128.871 122.820 0.025 0.000 2.540 180 A HA -0.016 nan 4.320 nan 0.000 0.239 180 A C -1.016 176.585 177.584 0.027 0.000 1.061 180 A CA 0.804 52.855 52.037 0.023 0.000 0.758 180 A CB 0.865 19.877 19.000 0.020 0.000 0.991 180 A HN 0.273 8.437 8.150 0.024 0.000 0.502 181 T N -2.337 112.232 114.554 0.025 0.000 2.926 181 T HA 0.598 nan 4.350 nan 0.000 0.289 181 T C -1.205 173.507 174.700 0.019 0.000 1.054 181 T CA -2.893 59.225 62.100 0.030 0.000 1.015 181 T CB 3.239 72.127 68.868 0.033 0.000 1.167 181 T HN -0.289 7.963 8.240 0.020 0.000 0.526 182 D N 0.536 120.950 120.400 0.024 0.000 2.507 182 D HA 0.119 nan 4.640 nan 0.000 0.280 182 D C 1.780 178.046 176.300 -0.056 0.000 1.219 182 D CA -1.735 52.263 54.000 -0.003 0.000 1.085 182 D CB 0.524 41.342 40.800 0.029 0.000 1.134 182 D HN 0.284 8.681 8.370 0.045 0.000 0.583 183 G N -5.219 103.483 108.800 -0.164 0.000 2.956 183 G HA2 -0.130 nan 3.960 nan 0.000 0.207 183 G HA3 -0.130 nan 3.960 nan 0.000 0.207 183 G C -0.027 174.632 174.900 -0.401 0.000 1.162 183 G CA 1.110 46.053 45.100 -0.263 0.000 0.796 183 G HN 0.395 8.587 8.290 -0.162 0.000 0.527 184 H N -0.579 118.510 119.070 0.031 0.000 2.567 184 H HA 0.224 nan 4.556 nan 0.000 0.267 184 H C -1.275 174.080 175.328 0.045 0.000 1.148 184 H CA -1.167 54.904 56.048 0.039 0.000 1.031 184 H CB 0.182 29.972 29.762 0.045 0.000 1.691 184 H HN -0.134 8.326 8.280 -0.100 -0.240 0.588 185 D N -4.516 115.932 120.400 0.080 0.000 2.911 185 D HA -0.488 nan 4.640 nan 0.000 0.227 185 D C -1.255 175.092 176.300 0.078 0.000 1.164 185 D CA 1.942 55.982 54.000 0.067 0.000 0.782 185 D CB -1.809 39.031 40.800 0.066 0.000 1.094 185 D HN 0.212 8.515 8.370 0.019 0.078 0.425 186 R N -0.192 120.372 120.500 0.107 0.000 2.297 186 R HA 0.446 nan 4.340 nan 0.000 0.308 186 R C -2.559 173.791 176.300 0.083 0.000 1.029 186 R CA -2.321 53.845 56.100 0.110 0.000 0.929 186 R CB 1.326 31.712 30.300 0.143 0.000 1.046 186 R HN -0.730 7.835 8.270 0.119 -0.223 0.461 187 P HA -0.139 nan 4.420 nan 0.000 0.264 187 P C -0.899 176.439 177.300 0.063 0.000 1.183 187 P CA 1.055 64.194 63.100 0.065 0.000 0.763 187 P CB 0.342 32.086 31.700 0.072 0.000 0.807 188 L N 1.691 122.944 121.223 0.051 0.000 2.240 188 L HA -0.117 nan 4.340 nan 0.000 0.211 188 L C 0.796 177.693 176.870 0.046 0.000 1.106 188 L CA 1.506 56.373 54.840 0.046 0.000 0.793 188 L CB 0.124 42.205 42.059 0.036 0.000 0.927 188 L HN 0.066 8.322 8.230 0.045 0.000 0.446 189 T N -0.261 114.321 114.554 0.047 0.000 2.771 189 T HA 0.118 nan 4.350 nan 0.000 0.281 189 T C -1.061 173.675 174.700 0.061 0.000 0.982 189 T CA -0.583 61.546 62.100 0.048 0.000 0.978 189 T CB 0.928 69.821 68.868 0.042 0.000 0.930 189 T HN -0.360 7.893 8.240 0.047 0.015 0.447 190 D N 5.253 125.690 120.400 0.063 0.000 2.487 190 D HA -0.061 nan 4.640 nan 0.000 0.243 190 D C -0.470 175.886 176.300 0.093 0.000 1.154 190 D CA 0.583 54.629 54.000 0.077 0.000 0.876 190 D CB 0.790 41.628 40.800 0.064 0.000 1.161 190 D HN 0.291 8.694 8.370 0.055 0.000 0.478 191 C N 5.110 124.489 119.300 0.131 0.000 2.176 191 C HA 0.467 nan 4.460 nan 0.000 0.329 191 C C -0.620 174.507 174.990 0.229 0.000 1.113 191 C CA -1.199 57.929 59.018 0.185 0.000 1.562 191 C CB -0.218 27.654 27.740 0.220 0.000 2.040 191 C HN 0.309 8.622 8.230 0.139 0.000 0.460 192 T N 6.771 121.418 114.554 0.155 0.000 2.824 192 T HA 0.548 nan 4.350 nan 0.000 0.280 192 T C -0.988 173.769 174.700 0.095 0.000 0.995 192 T CA -0.897 61.259 62.100 0.093 0.000 1.009 192 T CB 1.626 70.531 68.868 0.063 0.000 0.955 192 T HN 1.088 9.407 8.240 0.132 0.000 0.452 193 I N 6.416 126.985 120.570 -0.003 0.000 2.311 193 I HA 0.136 nan 4.170 nan 0.000 0.297 193 I C 0.406 176.539 176.117 0.026 0.000 1.131 193 I CA 0.797 62.087 61.300 -0.018 0.000 1.289 193 I CB -0.979 36.859 38.000 -0.270 0.000 1.446 193 I HN 0.552 8.714 8.210 -0.081 0.000 0.524 194 V N 3.790 123.752 119.914 0.079 0.000 2.951 194 V HA -0.062 nan 4.120 nan 0.000 0.255 194 V C -0.455 175.692 176.094 0.090 0.000 1.088 194 V CA 1.089 63.433 62.300 0.074 0.000 1.109 194 V CB -0.113 31.757 31.823 0.079 0.000 0.724 194 V HN 0.511 8.767 8.190 0.110 0.000 0.471 195 N N -0.136 118.647 118.700 0.138 0.000 2.331 195 N HA 0.410 nan 4.740 nan 0.000 0.280 195 N C -2.806 172.822 175.510 0.196 0.000 1.155 195 N CA -0.163 52.990 53.050 0.172 0.000 0.822 195 N CB 3.612 42.248 38.487 0.247 0.000 1.619 195 N HN -0.680 7.774 8.380 0.163 0.024 0.476 196 S N 1.016 116.733 115.700 0.029 0.000 2.596 196 S HA 0.848 nan 4.470 nan 0.000 0.270 196 S C -1.492 172.679 174.600 -0.714 0.000 1.155 196 S CA -1.811 56.239 58.200 -0.251 0.000 0.827 196 S CB 3.857 67.102 63.200 0.076 0.000 1.130 196 S HN 0.195 8.512 8.310 0.011 0.000 0.467 197 G N -2.481 105.575 108.800 -1.241 0.000 2.321 197 G HA2 0.120 nan 3.960 nan 0.000 0.296 197 G HA3 0.120 nan 3.960 nan 0.000 0.296 197 G C -3.562 170.927 174.900 -0.685 0.000 1.287 197 G CA 0.642 45.223 45.100 -0.865 0.000 0.846 197 G HN -0.333 7.169 8.290 -1.313 0.000 0.508 198 K N -1.700 118.561 120.400 -0.231 0.000 2.221 198 K HA 0.914 nan 4.320 nan 0.000 0.243 198 K C -1.303 175.367 176.600 0.116 0.000 0.968 198 K CA -1.680 54.566 56.287 -0.068 0.000 0.846 198 K CB 2.978 35.439 32.500 -0.065 0.000 1.141 198 K HN 0.082 8.252 8.250 -0.134 0.000 0.434 199 I N 1.366 121.999 120.570 0.105 0.000 2.466 199 I HA 0.219 nan 4.170 nan 0.000 0.289 199 I C -1.172 174.970 176.117 0.042 0.000 1.026 199 I CA -1.195 60.165 61.300 0.100 0.000 1.078 199 I CB 3.775 41.840 38.000 0.109 0.000 1.249 199 I HN 0.460 8.702 8.210 0.053 0.000 0.429 200 D N 6.829 127.247 120.400 0.030 0.000 2.372 200 D HA 0.016 nan 4.640 nan 0.000 0.243 200 D C -0.587 175.727 176.300 0.024 0.000 1.121 200 D CA 0.704 54.714 54.000 0.016 0.000 0.898 200 D CB 0.926 41.733 40.800 0.012 0.000 1.202 200 D HN -0.008 8.383 8.370 0.034 0.000 0.428 201 V N 1.577 121.503 119.914 0.020 0.000 2.313 201 V HA 0.062 nan 4.120 nan 0.000 0.278 201 V C -0.037 176.081 176.094 0.040 0.000 1.017 201 V CA -0.483 61.845 62.300 0.047 0.000 0.823 201 V CB 0.609 32.451 31.823 0.031 0.000 1.010 201 V HN 0.170 8.363 8.190 0.005 0.000 0.443 202 K N 7.352 127.779 120.400 0.045 0.000 2.057 202 K HA -0.197 nan 4.320 nan 0.000 0.207 202 K C -0.570 176.055 176.600 0.042 0.000 1.049 202 K CA 1.505 57.812 56.287 0.034 0.000 0.931 202 K CB 0.416 32.932 32.500 0.026 0.000 0.714 202 K HN 0.589 8.869 8.250 0.050 0.000 0.440 203 T N 0.632 115.228 114.554 0.071 0.000 2.937 203 T HA 0.409 nan 4.350 nan 0.000 0.297 203 T C -2.440 172.334 174.700 0.124 0.000 0.991 203 T CA -2.071 60.075 62.100 0.077 0.000 0.990 203 T CB 0.762 69.673 68.868 0.072 0.000 0.991 203 T HN -0.447 7.848 8.240 0.093 0.000 0.440 204 P HA 0.113 nan 4.420 nan 0.000 0.266 204 P C -2.180 175.188 177.300 0.114 0.000 1.193 204 P CA -0.180 62.922 63.100 0.004 0.000 0.770 204 P CB 0.315 31.995 31.700 -0.033 0.000 0.836 205 F N -0.929 119.018 119.950 -0.004 0.000 2.588 205 F HA 0.307 nan 4.527 nan 0.000 0.310 205 F C -1.909 173.900 175.800 0.015 0.000 1.082 205 F CA -1.950 56.050 58.000 -0.000 0.000 0.929 205 F CB 1.808 40.798 39.000 -0.017 0.000 1.254 205 F HN -0.352 7.614 8.300 -0.557 0.000 0.455 206 V N 1.655 121.691 119.914 0.204 0.000 2.686 206 V HA 0.331 nan 4.120 nan 0.000 0.295 206 V C -0.401 175.786 176.094 0.156 0.000 1.055 206 V CA 0.219 62.581 62.300 0.104 0.000 1.050 206 V CB -0.061 31.808 31.823 0.075 0.000 0.984 206 V HN 0.001 8.341 8.190 0.249 0.000 0.482 207 V N 7.794 127.756 119.914 0.079 0.000 2.357 207 V HA 0.129 nan 4.120 nan 0.000 0.284 207 V C -1.232 174.841 176.094 -0.035 0.000 1.018 207 V CA -1.340 61.013 62.300 0.088 0.000 0.841 207 V CB 1.220 33.153 31.823 0.183 0.000 0.991 207 V HN 0.482 8.681 8.190 0.014 0.000 0.437 208 E N 7.907 128.101 120.200 -0.010 0.000 2.351 208 E HA -0.085 nan 4.350 nan 0.000 0.266 208 E C -0.655 175.866 176.600 -0.130 0.000 1.031 208 E CA 0.656 57.024 56.400 -0.053 0.000 0.911 208 E CB 0.312 30.007 29.700 -0.008 0.000 0.986 208 E HN 0.125 8.505 8.360 0.034 0.000 0.446 209 V N 2.068 121.840 119.914 -0.237 0.000 2.962 209 V HA 0.622 nan 4.120 nan 0.000 0.313 209 V C -1.589 174.370 176.094 -0.226 0.000 1.099 209 V CA -4.106 57.928 62.300 -0.444 0.000 0.971 209 V CB 1.016 32.233 31.823 -1.009 0.000 1.028 209 V HN -0.368 7.713 8.190 -0.181 0.000 0.430 210 P HA -0.220 nan 4.420 nan 0.000 0.209 210 P C -0.244 177.087 177.300 0.052 0.000 1.167 210 P CA 1.958 65.045 63.100 -0.021 0.000 0.941 210 P CB 0.233 31.947 31.700 0.023 0.000 0.787 211 D N -1.501 118.965 120.400 0.110 0.000 2.514 211 D HA 0.184 nan 4.640 nan 0.000 0.267 211 D C -1.165 175.230 176.300 0.159 0.000 1.165 211 D CA -0.586 53.478 54.000 0.107 0.000 0.958 211 D CB -0.954 39.888 40.800 0.069 0.000 0.992 211 D HN 0.123 8.575 8.370 0.137 0.000 0.506 212 W N 0.000 121.276 121.300 -0.040 0.000 2.388 212 W HA 0.000 nan 4.660 nan 0.000 0.303 212 W CA 0.000 57.322 57.345 -0.038 0.000 1.226 212 W CB 0.000 29.420 29.460 -0.067 0.000 1.126 212 W HN 0.000 8.317 8.180 0.228 0.000 0.535