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_G 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 0.000 176.629 176.600 0.048 0.000 0.988 31 K CA 0.000 56.309 56.287 0.036 0.000 0.838 31 K CB 0.000 32.517 32.500 0.029 0.000 1.064 32 R N 2.172 122.703 120.500 0.052 0.000 2.445 32 R HA 0.494 nan 4.340 nan 0.000 0.308 32 R C -1.744 174.577 176.300 0.035 0.000 0.961 32 R CA -1.018 55.140 56.100 0.096 0.000 0.862 32 R CB 2.017 32.399 30.300 0.136 0.000 1.144 32 R HN -0.050 8.338 8.270 0.035 -0.097 0.447 33 G N -0.223 108.559 108.800 -0.031 0.000 2.387 33 G HA2 0.234 nan 3.960 nan 0.000 0.294 33 G HA3 0.234 nan 3.960 nan 0.000 0.294 33 G C -3.338 171.187 174.900 -0.624 0.000 1.509 33 G CA -0.401 44.442 45.100 -0.428 0.000 0.806 33 G HN -0.204 8.133 8.290 0.078 0.000 0.546 34 P HA 0.052 nan 4.420 nan 0.000 0.272 34 P C -1.137 176.051 177.300 -0.187 0.000 1.230 34 P CA -0.036 62.669 63.100 -0.658 0.000 0.788 34 P CB 1.245 32.261 31.700 -1.141 0.000 0.949 35 S N -1.359 114.354 115.700 0.020 0.000 2.525 35 S HA 0.501 nan 4.470 nan 0.000 0.290 35 S C -0.443 174.142 174.600 -0.025 0.000 1.152 35 S CA -0.857 57.341 58.200 -0.004 0.000 1.072 35 S CB 1.868 65.056 63.200 -0.020 0.000 1.027 35 S HN -0.094 8.244 8.310 0.047 0.000 0.500 36 V N 4.203 123.860 119.914 -0.429 0.000 2.470 36 V HA -0.021 nan 4.120 nan 0.000 0.276 36 V C 0.426 176.240 176.094 -0.465 0.000 1.040 36 V CA 0.595 62.484 62.300 -0.685 0.000 1.008 36 V CB -0.519 30.566 31.823 -1.229 0.000 0.990 36 V HN 0.706 8.524 8.190 -0.619 0.000 0.477 37 T N 3.989 118.377 114.554 -0.276 0.000 3.014 37 T HA 0.186 nan 4.350 nan 0.000 0.250 37 T C -0.139 174.493 174.700 -0.114 0.000 1.060 37 T CA 0.126 62.139 62.100 -0.144 0.000 1.040 37 T CB 1.112 69.940 68.868 -0.067 0.000 0.971 37 T HN 0.663 8.735 8.240 -0.280 0.000 0.497 38 D N 1.117 121.425 120.400 -0.153 0.000 2.599 38 D HA 0.380 nan 4.640 nan 0.000 0.252 38 D C -2.537 173.691 176.300 -0.121 0.000 1.232 38 D CA 0.244 54.187 54.000 -0.095 0.000 0.819 38 D CB 4.103 44.867 40.800 -0.060 0.000 1.401 38 D HN -0.719 7.510 8.370 -0.236 0.000 0.429 39 K N -1.609 118.752 120.400 -0.066 0.000 2.469 39 K HA 0.868 nan 4.320 nan 0.000 0.254 39 K C -1.815 174.758 176.600 -0.044 0.000 0.939 39 K CA -1.048 55.200 56.287 -0.065 0.000 0.812 39 K CB 4.354 36.846 32.500 -0.015 0.000 1.301 39 K HN -0.177 8.051 8.250 -0.037 0.000 0.433 40 V N 1.138 121.000 119.914 -0.086 0.000 2.735 40 V HA 0.820 nan 4.120 nan 0.000 0.310 40 V C -1.724 174.240 176.094 -0.217 0.000 1.061 40 V CA -1.642 60.544 62.300 -0.190 0.000 0.913 40 V CB 3.614 35.308 31.823 -0.216 0.000 1.005 40 V HN 0.475 8.599 8.190 -0.110 0.000 0.428 41 F N 2.208 122.002 119.950 -0.260 0.000 2.538 41 F HA 1.040 nan 4.527 nan 0.000 0.325 41 F C -2.247 173.456 175.800 -0.162 0.000 1.066 41 F CA -3.668 54.206 58.000 -0.210 0.000 0.946 41 F CB 2.940 41.900 39.000 -0.066 0.000 1.199 41 F HN 0.461 8.402 8.300 -0.597 0.000 0.473 42 F N -0.691 119.404 119.950 0.241 0.000 2.539 42 F HA 0.382 nan 4.527 nan 0.000 0.328 42 F C -1.460 174.494 175.800 0.257 0.000 1.148 42 F CA -2.537 55.572 58.000 0.183 0.000 0.940 42 F CB 2.041 41.150 39.000 0.181 0.000 1.194 42 F HN 0.521 9.002 8.300 0.302 0.000 0.438 43 D N 4.953 125.621 120.400 0.447 0.000 2.249 43 D HA 0.510 nan 4.640 nan 0.000 0.246 43 D C -1.417 175.024 176.300 0.236 0.000 1.114 43 D CA 0.359 54.534 54.000 0.292 0.000 0.854 43 D CB 1.569 42.519 40.800 0.250 0.000 1.132 43 D HN 0.603 9.139 8.370 0.459 0.109 0.461 44 V N 3.301 123.333 119.914 0.196 0.000 2.555 44 V HA 0.605 nan 4.120 nan 0.000 0.302 44 V C -1.853 174.316 176.094 0.125 0.000 1.038 44 V CA -1.658 60.749 62.300 0.178 0.000 0.887 44 V CB 2.822 34.763 31.823 0.197 0.000 0.991 44 V HN 0.782 9.075 8.190 0.172 0.000 0.434 45 R N 5.651 126.220 120.500 0.115 0.000 2.534 45 R HA 0.863 nan 4.340 nan 0.000 0.301 45 R C -2.148 174.204 176.300 0.086 0.000 0.961 45 R CA -1.661 54.491 56.100 0.087 0.000 0.871 45 R CB 3.824 34.169 30.300 0.075 0.000 1.170 45 R HN 0.758 9.105 8.270 0.129 0.000 0.446 46 I N 6.710 127.322 120.570 0.070 0.000 2.354 46 I HA 0.448 nan 4.170 nan 0.000 0.286 46 I C -0.441 175.708 176.117 0.053 0.000 1.007 46 I CA -0.674 60.665 61.300 0.065 0.000 1.167 46 I CB 0.416 38.448 38.000 0.053 0.000 1.320 46 I HN 0.657 8.904 8.210 0.061 0.000 0.458 47 G N 9.164 117.996 108.800 0.052 0.000 2.543 47 G HA2 -0.465 nan 3.960 nan 0.000 0.286 47 G HA3 -0.465 nan 3.960 nan 0.000 0.286 47 G C -1.410 173.515 174.900 0.042 0.000 1.153 47 G CA 1.531 46.657 45.100 0.043 0.000 0.968 47 G HN 0.762 9.088 8.290 0.059 0.000 0.544 48 D N 1.467 121.888 120.400 0.036 0.000 2.462 48 D HA 0.052 nan 4.640 nan 0.000 0.221 48 D C -0.840 175.481 176.300 0.035 0.000 1.173 48 D CA -1.228 52.794 54.000 0.035 0.000 0.831 48 D CB -0.246 40.572 40.800 0.029 0.000 1.001 48 D HN 0.059 8.449 8.370 0.033 0.000 0.499 49 K N 1.880 122.303 120.400 0.037 0.000 2.263 49 K HA 0.069 nan 4.320 nan 0.000 0.282 49 K C -1.321 175.304 176.600 0.043 0.000 1.089 49 K CA -1.327 54.981 56.287 0.036 0.000 0.907 49 K CB 0.084 32.604 32.500 0.033 0.000 1.148 49 K HN -0.345 7.762 8.250 0.039 0.166 0.470 50 D N 7.856 128.281 120.400 0.042 0.000 2.401 50 D HA -0.014 nan 4.640 nan 0.000 0.254 50 D C 0.471 176.798 176.300 0.045 0.000 1.192 50 D CA 1.601 55.630 54.000 0.048 0.000 0.885 50 D CB 0.259 41.085 40.800 0.044 0.000 1.147 50 D HN -0.031 8.362 8.370 0.037 0.000 0.478 51 V N -0.949 118.997 119.914 0.053 0.000 3.523 51 V HA 0.541 nan 4.120 nan 0.000 0.255 51 V C 0.069 176.193 176.094 0.049 0.000 1.226 51 V CA -1.250 61.078 62.300 0.047 0.000 1.092 51 V CB 0.794 32.645 31.823 0.046 0.000 0.817 51 V HN 0.348 8.577 8.190 0.065 0.000 0.458 52 G N 0.829 109.667 108.800 0.063 0.000 2.357 52 G HA2 -0.051 nan 3.960 nan 0.000 0.289 52 G HA3 -0.051 nan 3.960 nan 0.000 0.289 52 G C -3.082 171.874 174.900 0.093 0.000 1.302 52 G CA -0.363 44.773 45.100 0.060 0.000 0.936 52 G HN -0.766 7.570 8.290 0.076 0.000 0.513 53 R N 0.191 120.741 120.500 0.084 0.000 2.445 53 R HA 0.705 nan 4.340 nan 0.000 0.308 53 R C -0.628 175.743 176.300 0.118 0.000 0.961 53 R CA -1.097 55.077 56.100 0.124 0.000 0.862 53 R CB 1.823 32.164 30.300 0.068 0.000 1.144 53 R HN 0.154 8.456 8.270 0.054 0.000 0.447 54 I N 7.245 127.922 120.570 0.178 0.000 2.353 54 I HA 0.140 nan 4.170 nan 0.000 0.293 54 I C -1.558 174.603 176.117 0.074 0.000 0.992 54 I CA -0.256 61.120 61.300 0.127 0.000 1.268 54 I CB 1.673 39.800 38.000 0.213 0.000 1.387 54 I HN 0.770 9.037 8.210 0.266 0.103 0.478 55 V N 7.526 127.446 119.914 0.010 0.000 2.417 55 V HA 0.649 nan 4.120 nan 0.000 0.291 55 V C -1.300 174.736 176.094 -0.098 0.000 1.024 55 V CA -1.337 60.948 62.300 -0.025 0.000 0.861 55 V CB 1.378 33.196 31.823 -0.008 0.000 0.985 55 V HN 0.636 8.826 8.190 0.000 0.000 0.436 56 I N 5.998 126.474 120.570 -0.158 0.000 2.378 56 I HA 0.582 nan 4.170 nan 0.000 0.291 56 I C -0.884 175.078 176.117 -0.257 0.000 0.992 56 I CA -1.411 59.750 61.300 -0.232 0.000 1.154 56 I CB 2.559 40.405 38.000 -0.257 0.000 1.315 56 I HN 0.926 9.041 8.210 -0.158 0.000 0.448 57 G N 5.891 114.478 108.800 -0.354 0.000 2.372 57 G HA2 0.614 nan 3.960 nan 0.000 0.283 57 G HA3 0.614 nan 3.960 nan 0.000 0.283 57 G C -2.376 172.094 174.900 -0.716 0.000 1.177 57 G CA -1.214 43.609 45.100 -0.461 0.000 0.842 57 G HN 0.800 8.864 8.290 -0.378 0.000 0.503 58 L N 2.161 123.000 121.223 -0.639 0.000 2.346 58 L HA 0.690 nan 4.340 nan 0.000 0.274 58 L C -1.208 175.302 176.870 -0.599 0.000 1.007 58 L CA -1.389 53.107 54.840 -0.574 0.000 0.818 58 L CB 3.642 45.584 42.059 -0.195 0.000 1.284 58 L HN 0.590 8.523 8.230 -0.495 0.000 0.424 59 F N 1.102 121.005 119.950 -0.079 0.000 2.441 59 F HA 0.345 nan 4.527 nan 0.000 0.337 59 F C 0.877 176.679 175.800 0.003 0.000 1.182 59 F CA -1.441 56.519 58.000 -0.066 0.000 1.279 59 F CB -1.876 37.089 39.000 -0.057 0.000 1.614 59 F HN 0.307 8.521 8.300 -0.143 0.000 0.574 60 G N 2.761 111.607 108.800 0.078 0.000 2.470 60 G HA2 -0.297 nan 3.960 nan 0.000 0.220 60 G HA3 -0.297 nan 3.960 nan 0.000 0.220 60 G C 0.003 174.957 174.900 0.089 0.000 1.121 60 G CA 1.385 46.527 45.100 0.071 0.000 0.766 60 G HN 0.066 8.316 8.290 -0.009 0.035 0.553 61 N N -1.315 117.449 118.700 0.107 0.000 2.376 61 N HA 0.038 nan 4.740 nan 0.000 0.177 61 N C 0.740 176.329 175.510 0.131 0.000 1.024 61 N CA 1.216 54.328 53.050 0.104 0.000 0.893 61 N CB 0.081 38.631 38.487 0.105 0.000 0.980 61 N HN 0.020 8.439 8.380 0.121 0.034 0.439 62 V N -2.292 117.729 119.914 0.178 0.000 2.379 62 V HA -0.017 nan 4.120 nan 0.000 0.243 62 V C 0.700 176.888 176.094 0.156 0.000 1.035 62 V CA 2.471 64.890 62.300 0.199 0.000 1.035 62 V CB 1.058 33.032 31.823 0.252 0.000 0.673 62 V HN -0.668 7.642 8.190 0.200 0.000 0.457 63 V N -7.144 112.870 119.914 0.167 0.000 2.361 63 V HA 0.565 nan 4.120 nan 0.000 0.252 63 V C -2.042 174.124 176.094 0.120 0.000 0.986 63 V CA -3.138 59.246 62.300 0.140 0.000 1.033 63 V CB -1.824 30.109 31.823 0.183 0.000 1.282 63 V HN -0.254 8.053 8.190 0.196 0.000 0.514 64 P HA -0.145 nan 4.420 nan 0.000 0.217 64 P C 1.355 178.688 177.300 0.055 0.000 1.150 64 P CA 2.661 65.799 63.100 0.063 0.000 0.832 64 P CB 0.143 31.868 31.700 0.043 0.000 0.787 65 K N -2.000 118.422 120.400 0.036 0.000 2.076 65 K HA -0.176 nan 4.320 nan 0.000 0.204 65 K C 2.492 179.134 176.600 0.070 0.000 1.051 65 K CA 3.552 59.842 56.287 0.004 0.000 0.949 65 K CB -0.186 32.204 32.500 -0.183 0.000 0.726 65 K HN -0.186 8.559 8.250 0.038 -0.473 0.443 66 T N 3.699 118.339 114.554 0.142 0.000 2.746 66 T HA -0.213 nan 4.350 nan 0.000 0.267 66 T C 2.173 176.876 174.700 0.004 0.000 1.039 66 T CA 4.938 67.145 62.100 0.179 0.000 1.142 66 T CB -0.399 68.556 68.868 0.145 0.000 0.866 66 T HN -0.068 8.606 8.240 0.142 -0.349 0.444 67 V N 1.947 121.893 119.914 0.053 0.000 2.358 67 V HA -0.407 nan 4.120 nan 0.000 0.246 67 V C 1.391 177.529 176.094 0.074 0.000 1.047 67 V CA 4.553 66.902 62.300 0.082 0.000 1.035 67 V CB -0.825 31.058 31.823 0.101 0.000 0.658 67 V HN 0.168 8.412 8.190 0.090 0.000 0.452 68 E N -0.414 119.815 120.200 0.047 0.000 2.085 68 E HA -0.509 nan 4.350 nan 0.000 0.194 68 E C 1.903 178.463 176.600 -0.066 0.000 0.994 68 E CA 3.563 59.967 56.400 0.006 0.000 0.801 68 E CB -0.186 29.538 29.700 0.039 0.000 0.743 68 E HN 0.014 8.410 8.360 0.060 0.000 0.453 69 N N -0.210 118.438 118.700 -0.086 0.000 2.043 69 N HA -0.321 nan 4.740 nan 0.000 0.193 69 N C 1.777 177.256 175.510 -0.052 0.000 1.037 69 N CA 3.269 56.203 53.050 -0.194 0.000 0.851 69 N CB -0.083 38.289 38.487 -0.192 0.000 1.027 69 N HN -0.300 8.073 8.380 -0.012 0.000 0.422 70 F N 0.006 119.898 119.950 -0.096 0.000 2.126 70 F HA -0.340 nan 4.527 nan 0.000 0.299 70 F C 1.926 177.715 175.800 -0.019 0.000 1.096 70 F CA 3.911 61.914 58.000 0.006 0.000 1.255 70 F CB 0.239 39.224 39.000 -0.026 0.000 0.997 70 F HN -0.434 7.960 8.300 0.157 0.000 0.479 71 V N -1.244 118.705 119.914 0.059 0.000 2.358 71 V HA -0.538 nan 4.120 nan 0.000 0.246 71 V C 1.723 177.704 176.094 -0.188 0.000 1.047 71 V CA 4.201 66.462 62.300 -0.066 0.000 1.035 71 V CB -1.239 30.567 31.823 -0.028 0.000 0.658 71 V HN 0.056 8.317 8.190 0.117 0.000 0.452 72 A N -0.505 122.187 122.820 -0.214 0.000 1.908 72 A HA -0.343 nan 4.320 nan 0.000 0.218 72 A C 2.009 179.342 177.584 -0.420 0.000 1.181 72 A CA 3.425 55.282 52.037 -0.299 0.000 0.627 72 A CB -0.752 18.055 19.000 -0.322 0.000 0.818 72 A HN 0.000 8.048 8.150 -0.171 0.000 0.445 73 L N -2.962 117.961 121.223 -0.499 0.000 2.141 73 L HA -0.389 nan 4.340 nan 0.000 0.209 73 L C 2.251 178.726 176.870 -0.659 0.000 1.094 73 L CA 2.718 57.100 54.840 -0.764 0.000 0.763 73 L CB -0.517 40.877 42.059 -1.109 0.000 0.908 73 L HN -0.123 7.861 8.230 -0.410 0.000 0.437 74 A N -1.431 121.146 122.820 -0.406 0.000 1.929 74 A HA -0.199 nan 4.320 nan 0.000 0.216 74 A C 2.129 179.555 177.584 -0.263 0.000 1.176 74 A CA 3.307 55.218 52.037 -0.210 0.000 0.628 74 A CB -0.629 18.207 19.000 -0.273 0.000 0.816 74 A HN -0.070 7.751 8.150 -0.399 0.089 0.444 75 T N -5.219 109.167 114.554 -0.279 0.000 3.023 75 T HA -0.088 nan 4.350 nan 0.000 0.266 75 T C 1.676 176.235 174.700 -0.235 0.000 1.093 75 T CA 1.266 63.224 62.100 -0.235 0.000 1.129 75 T CB 0.205 68.955 68.868 -0.198 0.000 0.899 75 T HN -0.125 7.941 8.240 -0.289 0.000 0.491 76 G N 3.790 112.401 108.800 -0.314 0.000 2.147 76 G HA2 -0.377 nan 3.960 nan 0.000 0.244 76 G HA3 -0.377 nan 3.960 nan 0.000 0.244 76 G C 0.488 175.195 174.900 -0.320 0.000 1.005 76 G CA 0.319 45.216 45.100 -0.338 0.000 0.713 76 G HN 0.059 8.097 8.290 -0.369 0.031 0.515 77 E N -0.396 119.616 120.200 -0.314 0.000 2.204 77 E HA -0.192 nan 4.350 nan 0.000 0.194 77 E C 0.755 177.187 176.600 -0.280 0.000 0.989 77 E CA 2.019 58.269 56.400 -0.251 0.000 0.824 77 E CB -0.328 29.245 29.700 -0.211 0.000 0.756 77 E HN -0.405 7.738 8.360 -0.328 0.021 0.477 78 K N -3.113 117.028 120.400 -0.432 0.000 2.458 78 K HA 0.058 nan 4.320 nan 0.000 0.194 78 K C 0.491 176.866 176.600 -0.375 0.000 1.024 78 K CA -1.082 54.941 56.287 -0.440 0.000 1.108 78 K CB -0.729 31.372 32.500 -0.666 0.000 0.846 78 K HN -0.140 7.759 8.250 -0.544 0.025 0.518 79 G N -1.075 107.539 108.800 -0.310 0.000 2.175 79 G HA2 -0.319 nan 3.960 nan 0.000 0.244 79 G HA3 -0.319 nan 3.960 nan 0.000 0.244 79 G C -1.495 173.373 174.900 -0.053 0.000 0.982 79 G CA 0.608 45.633 45.100 -0.125 0.000 0.641 79 G HN -0.005 7.903 8.290 -0.326 0.186 0.527 80 Y N -5.051 115.107 120.300 -0.236 0.000 2.609 80 Y HA 0.419 nan 4.550 nan 0.000 0.336 80 Y C -2.213 173.315 175.900 -0.621 0.000 1.129 80 Y CA -3.181 54.709 58.100 -0.350 0.000 1.040 80 Y CB 1.583 39.882 38.460 -0.267 0.000 1.310 80 Y HN -0.775 7.001 8.280 -0.756 0.051 0.460 81 G N -1.581 106.781 108.800 -0.729 0.000 2.356 81 G HA2 -0.078 nan 3.960 nan 0.000 0.281 81 G HA3 -0.078 nan 3.960 nan 0.000 0.281 81 G C -1.729 172.763 174.900 -0.682 0.000 1.246 81 G CA 0.337 44.860 45.100 -0.962 0.000 0.889 81 G HN -0.430 7.510 8.290 -0.584 0.000 0.486 82 Y N -2.017 118.093 120.300 -0.318 0.000 2.475 82 Y HA -0.064 nan 4.550 nan 0.000 0.289 82 Y C 0.286 176.095 175.900 -0.152 0.000 1.121 82 Y CA -0.095 57.902 58.100 -0.173 0.000 1.257 82 Y CB 0.866 39.221 38.460 -0.175 0.000 1.026 82 Y HN 0.000 8.018 8.280 -0.436 0.000 0.555 83 K N -0.001 120.394 120.400 -0.009 0.000 2.447 83 K HA -0.371 nan 4.320 nan 0.000 0.281 83 K C 0.648 177.249 176.600 0.003 0.000 1.031 83 K CA 1.889 58.173 56.287 -0.006 0.000 1.019 83 K CB -0.158 32.328 32.500 -0.024 0.000 0.918 83 K HN -0.364 7.841 8.250 -0.075 0.000 0.476 84 G N 5.873 114.679 108.800 0.010 0.000 2.176 84 G HA2 -0.393 nan 3.960 nan 0.000 0.253 84 G HA3 -0.393 nan 3.960 nan 0.000 0.253 84 G C -0.415 174.497 174.900 0.020 0.000 0.979 84 G CA 0.138 45.249 45.100 0.019 0.000 0.641 84 G HN 0.922 9.215 8.290 0.004 0.000 0.530 85 S N 0.592 116.299 115.700 0.010 0.000 2.655 85 S HA 0.329 nan 4.470 nan 0.000 0.265 85 S C -0.884 173.651 174.600 -0.107 0.000 1.240 85 S CA 0.032 58.232 58.200 0.001 0.000 0.986 85 S CB 1.827 65.078 63.200 0.084 0.000 0.985 85 S HN -0.097 8.158 8.310 0.003 0.056 0.562 86 I N -7.090 113.406 120.570 -0.124 0.000 2.957 86 I HA 0.805 nan 4.170 nan 0.000 0.310 86 I C -1.243 174.710 176.117 -0.274 0.000 1.063 86 I CA -2.148 59.078 61.300 -0.124 0.000 1.033 86 I CB 3.728 41.739 38.000 0.018 0.000 1.230 86 I HN -0.200 7.963 8.210 -0.079 0.000 0.447 87 F N 0.963 120.898 119.950 -0.025 0.000 2.413 87 F HA 0.086 nan 4.527 nan 0.000 0.359 87 F C 0.333 176.107 175.800 -0.043 0.000 1.122 87 F CA 0.249 58.199 58.000 -0.084 0.000 1.160 87 F CB -0.193 38.750 39.000 -0.094 0.000 1.146 87 F HN 0.045 8.481 8.300 0.227 0.000 0.514 88 H N 2.601 121.697 119.070 0.044 0.000 2.563 88 H HA 0.053 nan 4.556 nan 0.000 0.264 88 H C -0.488 174.871 175.328 0.052 0.000 0.957 88 H CA 0.142 56.210 56.048 0.033 0.000 1.173 88 H CB 1.256 31.011 29.762 -0.011 0.000 1.420 88 H HN 0.116 8.328 8.280 -0.114 0.000 0.551 89 R N -1.082 119.252 120.500 -0.278 0.000 2.515 89 R HA 0.243 nan 4.340 nan 0.000 0.291 89 R C -2.936 173.298 176.300 -0.110 0.000 1.046 89 R CA -0.365 55.640 56.100 -0.157 0.000 0.914 89 R CB 3.335 33.489 30.300 -0.244 0.000 1.191 89 R HN -0.907 7.161 8.270 -0.337 0.000 0.435 90 V N 7.538 127.434 119.914 -0.030 0.000 2.531 90 V HA 0.747 nan 4.120 nan 0.000 0.301 90 V C -1.884 174.222 176.094 0.020 0.000 1.034 90 V CA -0.838 61.448 62.300 -0.023 0.000 0.865 90 V CB 2.924 34.743 31.823 -0.008 0.000 0.995 90 V HN 0.546 8.738 8.190 0.004 0.000 0.424 91 I N 5.843 126.439 120.570 0.043 0.000 2.468 91 I HA 0.345 nan 4.170 nan 0.000 0.284 91 I C -1.584 174.617 176.117 0.140 0.000 1.038 91 I CA -1.038 60.338 61.300 0.128 0.000 1.083 91 I CB 3.710 41.877 38.000 0.278 0.000 1.223 91 I HN 0.333 8.542 8.210 -0.001 0.000 0.443 92 K N 5.720 126.186 120.400 0.110 0.000 2.469 92 K HA -0.245 nan 4.320 nan 0.000 0.274 92 K C -0.287 176.406 176.600 0.156 0.000 0.983 92 K CA 1.193 57.547 56.287 0.111 0.000 0.974 92 K CB -0.117 32.430 32.500 0.078 0.000 0.913 92 K HN 0.360 8.663 8.250 0.088 0.000 0.493 93 D N -1.423 119.077 120.400 0.166 0.000 3.059 93 D HA -0.458 nan 4.640 nan 0.000 0.220 93 D C -1.641 174.838 176.300 0.299 0.000 1.169 93 D CA 2.027 56.143 54.000 0.194 0.000 0.902 93 D CB -1.517 39.371 40.800 0.147 0.000 1.116 93 D HN 0.607 9.435 8.370 0.153 -0.366 0.417 94 F N -3.227 116.783 119.950 0.100 0.000 1.965 94 F HA 0.326 nan 4.527 nan 0.000 0.237 94 F C -2.484 173.372 175.800 0.093 0.000 1.132 94 F CA 0.712 58.780 58.000 0.113 0.000 1.272 94 F CB 3.184 42.242 39.000 0.096 0.000 1.657 94 F HN -0.459 7.938 8.300 0.263 0.061 0.525 95 M N -6.220 113.178 119.600 -0.337 0.000 2.853 95 M HA 0.493 nan 4.480 nan 0.000 0.273 95 M C -2.940 173.222 176.300 -0.230 0.000 1.128 95 M CA -0.633 54.460 55.300 -0.346 0.000 0.814 95 M CB 3.282 35.498 32.600 -0.639 0.000 1.667 95 M HN -0.432 7.755 8.290 -0.173 0.000 0.519 96 I N -5.935 114.557 120.570 -0.130 0.000 2.530 96 I HA 0.856 nan 4.170 nan 0.000 0.297 96 I C -2.303 173.794 176.117 -0.033 0.000 1.011 96 I CA -2.172 59.059 61.300 -0.115 0.000 1.107 96 I CB 2.929 40.801 38.000 -0.213 0.000 1.285 96 I HN 0.100 8.271 8.210 -0.066 0.000 0.436 97 Q N 4.338 124.097 119.800 -0.068 0.000 2.356 97 Q HA 0.798 nan 4.340 nan 0.000 0.270 97 Q C -1.727 174.107 176.000 -0.276 0.000 1.058 97 Q CA -1.776 53.926 55.803 -0.169 0.000 0.802 97 Q CB 4.583 33.151 28.738 -0.285 0.000 1.303 97 Q HN 0.608 8.820 8.270 -0.096 0.000 0.444 98 G N 1.074 109.543 108.800 -0.551 0.000 2.911 98 G HA2 0.725 nan 3.960 nan 0.000 0.299 98 G HA3 0.725 nan 3.960 nan 0.000 0.299 98 G C -1.923 172.645 174.900 -0.554 0.000 1.283 98 G CA -0.784 43.930 45.100 -0.643 0.000 0.805 98 G HN 0.624 8.437 8.290 -0.796 0.000 0.548 99 G N -2.124 106.504 108.800 -0.285 0.000 2.175 99 G HA2 -0.447 nan 3.960 nan 0.000 0.244 99 G HA3 -0.447 nan 3.960 nan 0.000 0.244 99 G C -1.185 173.912 174.900 0.330 0.000 0.982 99 G CA 0.168 45.432 45.100 0.274 0.000 0.641 99 G HN 0.088 8.152 8.290 -0.378 0.000 0.527 100 D N 1.382 121.838 120.400 0.094 0.000 2.483 100 D HA 0.037 nan 4.640 nan 0.000 0.220 100 D C 0.124 176.375 176.300 -0.082 0.000 1.173 100 D CA -2.062 51.885 54.000 -0.088 0.000 0.964 100 D CB -1.265 39.396 40.800 -0.232 0.000 1.046 100 D HN -0.158 8.207 8.370 0.067 0.045 0.517 101 F N 0.577 120.562 119.950 0.058 0.000 2.797 101 F HA 0.301 nan 4.527 nan 0.000 0.302 101 F C -0.436 175.358 175.800 -0.010 0.000 1.130 101 F CA -0.182 57.835 58.000 0.030 0.000 1.387 101 F CB -0.544 38.491 39.000 0.058 0.000 1.107 101 F HN -0.505 7.528 8.300 -0.444 0.000 0.577 102 T N -4.329 109.963 114.554 -0.436 0.000 3.044 102 T HA 0.093 nan 4.350 nan 0.000 0.237 102 T C 0.550 175.158 174.700 -0.152 0.000 1.001 102 T CA 0.566 62.520 62.100 -0.244 0.000 1.160 102 T CB 0.803 69.476 68.868 -0.326 0.000 0.889 102 T HN -0.285 7.785 8.240 -0.554 -0.162 0.442 103 A N 0.502 123.216 122.820 -0.178 0.000 2.252 103 A HA 0.302 nan 4.320 nan 0.000 0.213 103 A C -0.505 176.999 177.584 -0.133 0.000 1.188 103 A CA -0.357 51.598 52.037 -0.136 0.000 0.863 103 A CB 0.920 19.835 19.000 -0.142 0.000 0.893 103 A HN -0.327 7.978 8.150 -0.233 -0.295 0.495 104 R N -3.471 116.939 120.500 -0.150 0.000 3.847 104 R HA -0.338 nan 4.340 nan 0.000 0.304 104 R C -0.702 175.488 176.300 -0.183 0.000 1.203 104 R CA 1.608 57.629 56.100 -0.131 0.000 0.835 104 R CB -1.853 28.414 30.300 -0.055 0.000 1.253 104 R HN -0.436 7.992 8.270 -0.173 -0.262 0.516 105 D N -5.863 114.362 120.400 -0.292 0.000 2.486 105 D HA 0.088 nan 4.640 nan 0.000 0.243 105 D C 0.468 176.491 176.300 -0.462 0.000 1.146 105 D CA -0.538 53.291 54.000 -0.286 0.000 0.821 105 D CB 1.489 42.192 40.800 -0.163 0.000 1.201 105 D HN -0.545 7.775 8.370 -0.287 -0.122 0.525 106 G N -0.348 108.071 108.800 -0.636 0.000 2.211 106 G HA2 -0.214 nan 3.960 nan 0.000 0.201 106 G HA3 -0.214 nan 3.960 nan 0.000 0.201 106 G C 0.513 175.311 174.900 -0.169 0.000 0.997 106 G CA 0.357 45.178 45.100 -0.466 0.000 0.652 106 G HN 0.087 8.415 8.290 -0.494 -0.334 0.500 107 T N -2.470 111.988 114.554 -0.161 0.000 3.060 107 T HA 0.263 nan 4.350 nan 0.000 0.249 107 T C 0.453 175.092 174.700 -0.101 0.000 1.079 107 T CA -0.195 61.849 62.100 -0.094 0.000 1.013 107 T CB 0.888 69.707 68.868 -0.082 0.000 0.975 107 T HN 0.015 8.539 8.240 -0.200 -0.405 0.518 108 G N 2.181 110.891 108.800 -0.149 0.000 3.099 108 G HA2 0.348 nan 3.960 nan 0.000 0.151 108 G HA3 0.348 nan 3.960 nan 0.000 0.151 108 G C -0.970 173.813 174.900 -0.196 0.000 1.265 108 G CA -1.127 43.869 45.100 -0.174 0.000 0.981 108 G HN -0.467 8.003 8.290 -0.189 -0.292 0.601 109 G N -0.209 108.374 108.800 -0.361 0.000 2.690 109 G HA2 -0.300 nan 3.960 nan 0.000 0.686 109 G HA3 -0.300 nan 3.960 nan 0.000 0.686 109 G C -1.885 172.844 174.900 -0.286 0.000 1.277 109 G CA -0.532 44.290 45.100 -0.463 0.000 0.799 109 G HN 0.007 8.082 8.290 -0.434 -0.046 0.613 110 M N 1.055 120.547 119.600 -0.180 0.000 2.413 110 M HA 0.306 nan 4.480 nan 0.000 0.287 110 M C -2.498 173.964 176.300 0.270 0.000 1.186 110 M CA -1.302 54.022 55.300 0.039 0.000 0.927 110 M CB 4.116 36.675 32.600 -0.068 0.000 1.715 110 M HN -0.209 7.990 8.290 -0.152 0.000 0.478 111 S N 1.645 117.493 115.700 0.246 0.000 2.745 111 S HA 0.625 nan 4.470 nan 0.000 0.292 111 S C 1.467 176.114 174.600 0.079 0.000 1.133 111 S CA -1.678 56.655 58.200 0.222 0.000 0.998 111 S CB 3.475 66.881 63.200 0.343 0.000 1.087 111 S HN 0.373 8.804 8.310 0.202 0.000 0.551 112 I N -5.098 115.340 120.570 -0.219 0.000 3.176 112 I HA -0.088 nan 4.170 nan 0.000 0.275 112 I C -0.124 175.759 176.117 -0.390 0.000 1.298 112 I CA 2.035 63.148 61.300 -0.312 0.000 1.445 112 I CB -0.292 37.383 38.000 -0.543 0.000 1.075 112 I HN 0.555 8.920 8.210 -0.342 -0.360 0.482 113 Y N -1.446 118.835 120.300 -0.032 0.000 2.458 113 Y HA 0.124 nan 4.550 nan 0.000 0.256 113 Y C 0.058 175.982 175.900 0.042 0.000 1.159 113 Y CA -1.225 56.856 58.100 -0.032 0.000 1.261 113 Y CB 0.479 38.873 38.460 -0.109 0.000 1.119 113 Y HN -0.366 7.676 8.280 -0.290 0.064 0.524 114 G N -1.295 107.601 108.800 0.159 0.000 2.347 114 G HA2 -0.139 nan 3.960 nan 0.000 0.341 114 G HA3 -0.139 nan 3.960 nan 0.000 0.341 114 G C -1.153 173.833 174.900 0.142 0.000 1.287 114 G CA -0.612 44.568 45.100 0.133 0.000 0.984 114 G HN -0.843 7.357 8.290 0.113 0.157 0.526 115 E N -0.712 119.549 120.200 0.100 0.000 2.153 115 E HA -0.169 nan 4.350 nan 0.000 0.194 115 E C -0.254 176.428 176.600 0.138 0.000 0.988 115 E CA 2.599 59.050 56.400 0.085 0.000 0.811 115 E CB 0.301 30.026 29.700 0.042 0.000 0.746 115 E HN 0.393 8.799 8.360 0.077 0.000 0.466 116 T N -7.271 107.390 114.554 0.178 0.000 2.883 116 T HA 0.554 nan 4.350 nan 0.000 0.296 116 T C -1.756 173.146 174.700 0.337 0.000 1.117 116 T CA -2.424 59.800 62.100 0.206 0.000 1.006 116 T CB 3.072 72.003 68.868 0.105 0.000 1.191 116 T HN -0.747 7.585 8.240 0.168 0.009 0.508 117 F N -3.903 116.119 119.950 0.121 0.000 2.613 117 F HA 0.579 nan 4.527 nan 0.000 0.310 117 F C -3.420 172.408 175.800 0.046 0.000 1.085 117 F CA -3.464 54.588 58.000 0.088 0.000 0.945 117 F CB 0.548 39.638 39.000 0.148 0.000 1.298 117 F HN 0.542 8.912 8.300 0.117 0.000 0.455 118 P HA -0.030 nan 4.420 nan 0.000 0.272 118 P C -1.653 175.590 177.300 -0.094 0.000 1.223 118 P CA -0.416 62.682 63.100 -0.004 0.000 0.784 118 P CB 0.482 32.199 31.700 0.029 0.000 0.923 119 D N 2.285 122.614 120.400 -0.119 0.000 2.472 119 D HA -0.170 nan 4.640 nan 0.000 0.248 119 D C 0.154 176.321 176.300 -0.222 0.000 1.174 119 D CA 1.422 55.298 54.000 -0.208 0.000 0.883 119 D CB 0.278 40.981 40.800 -0.161 0.000 1.149 119 D HN -0.054 8.621 8.370 -0.066 -0.345 0.488 120 E N 5.417 125.500 120.200 -0.196 0.000 2.047 120 E HA -0.290 nan 4.350 nan 0.000 0.191 120 E C -1.087 175.403 176.600 -0.183 0.000 0.987 120 E CA 2.145 58.479 56.400 -0.110 0.000 0.799 120 E CB 0.648 30.345 29.700 -0.006 0.000 0.752 120 E HN 0.648 8.892 8.360 -0.194 0.000 0.449 121 N N -6.371 112.122 118.700 -0.345 0.000 3.501 121 N HA -0.074 nan 4.740 nan 0.000 0.235 121 N C -1.789 173.396 175.510 -0.540 0.000 1.442 121 N CA -0.289 52.564 53.050 -0.328 0.000 0.872 121 N CB 0.767 39.202 38.487 -0.088 0.000 1.414 121 N HN -0.648 7.476 8.380 -0.427 0.000 0.485 122 F N -3.130 116.853 119.950 0.055 0.000 2.818 122 F HA 0.311 nan 4.527 nan 0.000 0.369 122 F C 0.126 175.956 175.800 0.051 0.000 1.327 122 F CA -0.945 57.084 58.000 0.049 0.000 1.211 122 F CB 0.285 39.306 39.000 0.035 0.000 1.036 122 F HN 0.253 8.579 8.300 0.043 0.000 0.510 123 K N -0.203 120.297 120.400 0.168 0.000 2.057 123 K HA -0.175 nan 4.320 nan 0.000 0.206 123 K C -0.035 176.730 176.600 0.274 0.000 1.050 123 K CA 2.745 59.149 56.287 0.195 0.000 0.935 123 K CB 0.360 32.987 32.500 0.212 0.000 0.715 123 K HN -0.123 8.482 8.250 0.110 -0.289 0.439 124 L N -2.613 118.734 121.223 0.207 0.000 2.399 124 L HA 0.044 nan 4.340 nan 0.000 0.266 124 L C -0.801 175.959 176.870 -0.184 0.000 1.114 124 L CA -0.561 54.329 54.840 0.084 0.000 0.804 124 L CB 0.887 42.980 42.059 0.057 0.000 1.146 124 L HN -0.237 8.101 8.230 0.179 0.000 0.451 125 K N -1.615 118.370 120.400 -0.691 0.000 2.258 125 K HA 0.345 nan 4.320 nan 0.000 0.236 125 K C -0.762 175.228 176.600 -1.016 0.000 1.008 125 K CA -1.690 54.125 56.287 -0.786 0.000 0.869 125 K CB 1.927 33.874 32.500 -0.921 0.000 1.171 125 K HN -0.104 7.489 8.250 -1.095 0.000 0.447 126 H N 2.193 120.909 119.070 -0.591 0.000 2.982 126 H HA 0.122 nan 4.556 nan 0.000 0.261 126 H C 0.671 175.633 175.328 -0.609 0.000 1.603 126 H CA -0.271 55.516 56.048 -0.436 0.000 1.398 126 H CB -2.120 27.522 29.762 -0.202 0.000 1.693 126 H HN 0.560 9.066 8.280 -0.228 -0.363 0.535 127 Y N 2.684 122.476 120.300 -0.846 0.000 2.256 127 Y HA -0.394 nan 4.550 nan 0.000 0.288 127 Y C 0.348 176.013 175.900 -0.392 0.000 1.155 127 Y CA 3.873 61.521 58.100 -0.753 0.000 1.203 127 Y CB 0.299 38.056 38.460 -1.172 0.000 0.980 127 Y HN -0.357 7.010 8.280 -1.493 0.018 0.530 128 G N -5.409 103.301 108.800 -0.149 0.000 2.435 128 G HA2 0.005 nan 3.960 nan 0.000 0.296 128 G HA3 0.005 nan 3.960 nan 0.000 0.296 128 G C -2.543 172.554 174.900 0.327 0.000 1.240 128 G CA -0.668 44.513 45.100 0.135 0.000 0.872 128 G HN -0.762 7.297 8.290 -0.356 0.017 0.480 129 I N 0.798 121.544 120.570 0.294 0.000 2.648 129 I HA -0.359 nan 4.170 nan 0.000 0.284 129 I C 0.127 176.403 176.117 0.264 0.000 1.153 129 I CA 1.623 63.072 61.300 0.248 0.000 1.426 129 I CB -0.156 37.956 38.000 0.186 0.000 1.381 129 I HN 0.131 8.488 8.210 0.244 0.000 0.571 130 G N 4.091 112.979 108.800 0.148 0.000 2.175 130 G HA2 -0.302 nan 3.960 nan 0.000 0.244 130 G HA3 -0.302 nan 3.960 nan 0.000 0.244 130 G C -0.645 174.173 174.900 -0.137 0.000 0.982 130 G CA -0.112 44.980 45.100 -0.014 0.000 0.641 130 G HN 0.274 8.532 8.290 0.144 0.118 0.527 131 W N -0.459 120.819 121.300 -0.036 0.000 2.303 131 W HA 0.336 nan 4.660 nan 0.000 0.334 131 W C -0.918 175.474 176.519 -0.212 0.000 1.197 131 W CA 0.767 58.054 57.345 -0.097 0.000 1.262 131 W CB 0.998 30.423 29.460 -0.057 0.000 1.153 131 W HN -0.421 7.949 8.180 0.382 0.040 0.596 132 V N 1.564 121.315 119.914 -0.272 0.000 2.540 132 V HA 0.665 nan 4.120 nan 0.000 0.302 132 V C -1.822 173.822 176.094 -0.750 0.000 1.035 132 V CA -1.654 60.331 62.300 -0.524 0.000 0.873 132 V CB 1.737 33.123 31.823 -0.728 0.000 0.992 132 V HN 0.600 8.546 8.190 -0.270 0.082 0.428 133 S N 3.847 119.151 115.700 -0.660 0.000 2.618 133 S HA 0.764 nan 4.470 nan 0.000 0.277 133 S C -1.967 172.640 174.600 0.011 0.000 1.138 133 S CA -2.028 55.935 58.200 -0.395 0.000 0.844 133 S CB 2.955 65.778 63.200 -0.628 0.000 1.127 133 S HN 0.292 8.199 8.310 -0.672 0.000 0.474 134 M N 2.585 122.429 119.600 0.407 0.000 2.146 134 M HA 0.266 nan 4.480 nan 0.000 0.357 134 M C -0.603 176.093 176.300 0.660 0.000 1.261 134 M CA -2.593 53.003 55.300 0.493 0.000 1.106 134 M CB -0.364 32.431 32.600 0.326 0.000 1.612 134 M HN 0.163 8.711 8.290 0.430 0.000 0.470 135 A N 4.096 127.299 122.820 0.639 0.000 2.366 135 A HA -0.005 nan 4.320 nan 0.000 0.249 135 A C -2.473 175.376 177.584 0.441 0.000 1.084 135 A CA 0.458 52.839 52.037 0.573 0.000 0.794 135 A CB 0.693 19.924 19.000 0.385 0.000 1.034 135 A HN 0.128 8.507 8.150 0.567 0.111 0.491 136 N N -2.705 116.233 118.700 0.397 0.000 3.277 136 N HA 0.163 nan 4.740 nan 0.000 0.278 136 N C -1.759 173.859 175.510 0.180 0.000 1.544 136 N CA -0.363 52.822 53.050 0.225 0.000 0.869 136 N CB 2.171 40.744 38.487 0.142 0.000 1.584 136 N HN -0.562 8.082 8.380 0.441 0.000 0.564 137 A N -1.482 121.404 122.820 0.109 0.000 2.959 137 A HA 0.361 nan 4.320 nan 0.000 0.280 137 A C -1.140 176.480 177.584 0.060 0.000 0.953 137 A CA -0.524 51.565 52.037 0.086 0.000 1.047 137 A CB 0.186 19.225 19.000 0.065 0.000 1.147 137 A HN 0.273 8.473 8.150 0.083 0.000 0.489 138 G N -0.013 108.817 108.800 0.051 0.000 2.462 138 G HA2 -0.174 nan 3.960 nan 0.000 0.685 138 G HA3 -0.174 nan 3.960 nan 0.000 0.685 138 G C -3.271 171.639 174.900 0.018 0.000 1.295 138 G CA -0.580 44.535 45.100 0.026 0.000 0.941 138 G HN -0.489 8.061 8.290 0.060 -0.224 0.554 139 P HA -0.122 nan 4.420 nan 0.000 0.265 139 P C -1.257 176.061 177.300 0.031 0.000 1.193 139 P CA 0.526 63.651 63.100 0.042 0.000 0.765 139 P CB -0.410 31.320 31.700 0.050 0.000 0.823 140 D N 1.035 121.448 120.400 0.022 0.000 2.723 140 D HA -0.463 nan 4.640 nan 0.000 0.236 140 D C -0.827 175.461 176.300 -0.019 0.000 1.138 140 D CA 1.612 55.604 54.000 -0.012 0.000 0.676 140 D CB -1.990 38.817 40.800 0.012 0.000 1.069 140 D HN 0.326 9.086 8.370 0.044 -0.363 0.430 141 T N -8.729 105.808 114.554 -0.028 0.000 3.448 141 T HA 0.205 nan 4.350 nan 0.000 0.271 141 T C -0.188 174.495 174.700 -0.028 0.000 1.002 141 T CA -1.895 60.202 62.100 -0.005 0.000 0.995 141 T CB 0.141 69.025 68.868 0.027 0.000 1.153 141 T HN -0.526 7.698 8.240 -0.027 0.000 0.510 142 N N 2.355 120.949 118.700 -0.175 0.000 2.513 142 N HA 0.049 nan 4.740 nan 0.000 0.268 142 N C -0.615 174.860 175.510 -0.058 0.000 1.180 142 N CA 1.279 54.165 53.050 -0.273 0.000 0.948 142 N CB 1.433 39.358 38.487 -0.937 0.000 1.083 142 N HN -0.599 7.578 8.380 -0.245 0.056 0.455 143 G N 1.842 110.728 108.800 0.142 0.000 2.581 143 G HA2 0.261 nan 3.960 nan 0.000 0.194 143 G HA3 0.261 nan 3.960 nan 0.000 0.194 143 G C -1.517 173.611 174.900 0.380 0.000 1.814 143 G CA 0.435 45.694 45.100 0.266 0.000 0.745 143 G HN 0.530 8.910 8.290 0.149 0.000 0.802 144 S N -1.711 114.204 115.700 0.358 0.000 2.744 144 S HA 0.048 nan 4.470 nan 0.000 0.265 144 S C -0.079 174.920 174.600 0.665 0.000 1.065 144 S CA -0.171 58.356 58.200 0.545 0.000 1.191 144 S CB 1.635 65.197 63.200 0.604 0.000 1.150 144 S HN 0.032 8.499 8.310 0.262 0.000 0.646 145 Q N 1.010 121.080 119.800 0.449 0.000 2.293 145 Q HA 0.173 nan 4.340 nan 0.000 0.251 145 Q C -0.847 175.463 176.000 0.517 0.000 0.930 145 Q CA 0.237 56.277 55.803 0.395 0.000 0.893 145 Q CB 1.301 30.195 28.738 0.259 0.000 1.215 145 Q HN -0.503 7.976 8.270 0.347 0.000 0.425 146 F N -1.364 118.826 119.950 0.400 0.000 2.664 146 F HA 1.000 nan 4.527 nan 0.000 0.317 146 F C -2.616 173.436 175.800 0.419 0.000 1.108 146 F CA -2.517 55.740 58.000 0.428 0.000 0.957 146 F CB 3.554 42.870 39.000 0.527 0.000 1.365 146 F HN 0.299 8.519 8.300 -0.133 0.000 0.475 147 F N -5.619 114.492 119.950 0.269 0.000 2.613 147 F HA 0.885 nan 4.527 nan 0.000 0.310 147 F C -2.490 173.420 175.800 0.184 0.000 1.085 147 F CA -2.294 55.754 58.000 0.080 0.000 0.945 147 F CB 3.336 42.288 39.000 -0.079 0.000 1.298 147 F HN 0.576 9.001 8.300 0.208 0.000 0.455 148 I N 0.745 121.475 120.570 0.267 0.000 2.378 148 I HA 0.532 nan 4.170 nan 0.000 0.291 148 I C -0.558 175.639 176.117 0.134 0.000 0.992 148 I CA -1.634 59.745 61.300 0.131 0.000 1.154 148 I CB 2.286 40.351 38.000 0.108 0.000 1.315 148 I HN 0.331 8.690 8.210 0.248 0.000 0.448 149 T N 3.934 118.579 114.554 0.152 0.000 2.913 149 T HA 0.375 nan 4.350 nan 0.000 0.297 149 T C 0.649 175.409 174.700 0.101 0.000 1.029 149 T CA -0.759 61.439 62.100 0.165 0.000 1.104 149 T CB 0.854 69.864 68.868 0.237 0.000 0.964 149 T HN 0.618 8.932 8.240 0.124 0.000 0.532 150 L N 1.074 122.360 121.223 0.105 0.000 3.184 150 L HA 0.352 nan 4.340 nan 0.000 0.283 150 L C -0.669 176.314 176.870 0.188 0.000 1.218 150 L CA -0.183 54.734 54.840 0.127 0.000 1.028 150 L CB 0.840 42.967 42.059 0.113 0.000 1.400 150 L HN 0.903 9.117 8.230 0.107 0.080 0.591 151 T N -1.751 112.921 114.554 0.197 0.000 2.648 151 T HA 0.099 nan 4.350 nan 0.000 0.304 151 T C -2.548 172.242 174.700 0.150 0.000 1.312 151 T CA -1.399 60.821 62.100 0.200 0.000 1.023 151 T CB 2.001 71.036 68.868 0.278 0.000 1.612 151 T HN -0.830 7.454 8.240 0.183 0.065 0.487 152 K N 1.401 121.865 120.400 0.108 0.000 2.357 152 K HA 0.505 nan 4.320 nan 0.000 0.251 152 K C -1.424 175.098 176.600 -0.130 0.000 1.069 152 K CA -4.143 52.157 56.287 0.023 0.000 0.994 152 K CB 0.903 33.429 32.500 0.044 0.000 1.411 152 K HN 0.219 8.554 8.250 0.141 0.000 0.450 153 P HA 0.253 nan 4.420 nan 0.000 0.225 153 P C -0.074 176.640 177.300 -0.977 0.000 1.830 153 P CA -0.740 61.655 63.100 -1.174 0.000 1.051 153 P CB -0.732 30.346 31.700 -1.036 0.000 1.929 154 T N 3.315 117.595 114.554 -0.456 0.000 2.849 154 T HA -0.199 nan 4.350 nan 0.000 0.270 154 T C 1.704 176.329 174.700 -0.126 0.000 1.066 154 T CA 4.338 66.329 62.100 -0.182 0.000 1.130 154 T CB -0.486 68.383 68.868 0.001 0.000 0.864 154 T HN -0.019 8.012 8.240 -0.277 0.042 0.481 155 W N -0.411 120.870 121.300 -0.033 0.000 2.468 155 W HA -0.195 nan 4.660 nan 0.000 0.262 155 W C 0.621 177.124 176.519 -0.027 0.000 1.241 155 W CA 1.287 58.610 57.345 -0.036 0.000 1.232 155 W CB -1.360 28.069 29.460 -0.051 0.000 1.124 155 W HN -0.506 7.751 8.180 0.149 0.012 0.597 156 L N -3.061 117.897 121.223 -0.442 0.000 2.529 156 L HA -0.080 nan 4.340 nan 0.000 0.223 156 L C 0.033 176.872 176.870 -0.052 0.000 1.113 156 L CA 0.094 54.786 54.840 -0.245 0.000 0.861 156 L CB -0.349 41.360 42.059 -0.584 0.000 1.012 156 L HN -0.086 7.492 8.230 -0.817 0.162 0.461 157 D N -0.217 120.158 120.400 -0.040 0.000 2.488 157 D HA -0.125 nan 4.640 nan 0.000 0.238 157 D C 0.928 177.188 176.300 -0.067 0.000 1.138 157 D CA 1.965 56.012 54.000 0.078 0.000 0.873 157 D CB -0.145 40.655 40.800 0.001 0.000 1.183 157 D HN -0.668 7.504 8.370 -0.136 0.117 0.458 158 G N 2.725 111.421 108.800 -0.172 0.000 2.179 158 G HA2 -0.398 nan 3.960 nan 0.000 0.260 158 G HA3 -0.398 nan 3.960 nan 0.000 0.260 158 G C -0.042 174.248 174.900 -1.016 0.000 0.977 158 G CA 1.497 46.212 45.100 -0.642 0.000 0.641 158 G HN 0.625 8.914 8.290 -0.001 0.000 0.533 159 K N -1.593 118.537 120.400 -0.451 0.000 2.424 159 K HA 0.196 nan 4.320 nan 0.000 0.198 159 K C -0.286 176.201 176.600 -0.190 0.000 1.190 159 K CA 0.623 56.703 56.287 -0.346 0.000 0.935 159 K CB 1.934 34.323 32.500 -0.186 0.000 1.087 159 K HN -0.200 7.903 8.250 -0.131 0.068 0.524 160 H N -1.068 118.233 119.070 0.385 0.000 2.529 160 H HA 0.144 nan 4.556 nan 0.000 0.348 160 H C -1.021 174.639 175.328 0.554 0.000 1.079 160 H CA -0.786 55.577 56.048 0.526 0.000 1.198 160 H CB 2.441 32.572 29.762 0.614 0.000 1.521 160 H HN -0.710 7.799 8.280 0.383 0.000 0.514 161 V N 5.780 125.973 119.914 0.465 0.000 2.421 161 V HA -0.099 nan 4.120 nan 0.000 0.271 161 V C -0.728 175.535 176.094 0.282 0.000 1.031 161 V CA 0.655 63.108 62.300 0.256 0.000 1.032 161 V CB -0.711 31.145 31.823 0.055 0.000 1.009 161 V HN 0.696 9.121 8.190 0.390 0.000 0.477 162 V N 7.163 127.158 119.914 0.135 0.000 2.583 162 V HA 0.351 nan 4.120 nan 0.000 0.287 162 V C -0.213 176.001 176.094 0.199 0.000 1.051 162 V CA 0.432 62.736 62.300 0.007 0.000 1.010 162 V CB 0.058 31.761 31.823 -0.199 0.000 0.988 162 V HN 0.389 8.654 8.190 0.124 0.000 0.478 163 F N 0.211 120.197 119.950 0.061 0.000 3.031 163 F HA 0.478 nan 4.527 nan 0.000 0.365 163 F C -1.929 173.912 175.800 0.068 0.000 1.128 163 F CA -1.175 56.883 58.000 0.096 0.000 1.068 163 F CB 2.411 41.404 39.000 -0.013 0.000 1.280 163 F HN 0.546 8.545 8.300 -0.502 0.000 0.529 164 G N -1.836 106.655 108.800 -0.515 0.000 2.600 164 G HA2 0.370 nan 3.960 nan 0.000 0.293 164 G HA3 0.370 nan 3.960 nan 0.000 0.293 164 G C -3.285 171.265 174.900 -0.584 0.000 1.408 164 G CA 0.277 44.990 45.100 -0.644 0.000 0.782 164 G HN -0.751 7.245 8.290 -0.491 0.000 0.482 165 K N -1.436 118.535 120.400 -0.715 0.000 2.523 165 K HA 0.649 nan 4.320 nan 0.000 0.257 165 K C -1.593 174.691 176.600 -0.526 0.000 0.932 165 K CA -1.217 54.584 56.287 -0.809 0.000 0.812 165 K CB 4.546 36.372 32.500 -1.123 0.000 1.326 165 K HN 0.310 8.120 8.250 -0.734 0.000 0.433 166 V N 6.602 126.280 119.914 -0.395 0.000 2.479 166 V HA 0.080 nan 4.120 nan 0.000 0.281 166 V C 0.016 175.990 176.094 -0.200 0.000 1.031 166 V CA 1.794 63.952 62.300 -0.236 0.000 1.038 166 V CB -0.569 31.163 31.823 -0.153 0.000 0.981 166 V HN 0.670 8.503 8.190 -0.417 0.107 0.478 167 L N 6.768 127.903 121.223 -0.147 0.000 2.357 167 L HA 0.238 nan 4.340 nan 0.000 0.211 167 L C 0.372 177.206 176.870 -0.059 0.000 1.075 167 L CA 0.795 55.582 54.840 -0.089 0.000 0.830 167 L CB 0.931 42.961 42.059 -0.049 0.000 0.996 167 L HN 0.784 8.926 8.230 -0.145 0.000 0.467 168 D N -2.858 117.511 120.400 -0.052 0.000 2.655 168 D HA 0.197 nan 4.640 nan 0.000 0.229 168 D C -1.137 175.152 176.300 -0.019 0.000 1.229 168 D CA -0.050 53.931 54.000 -0.031 0.000 0.807 168 D CB 3.844 44.628 40.800 -0.028 0.000 1.514 168 D HN -0.700 7.633 8.370 -0.061 0.000 0.444 169 G N 2.651 111.447 108.800 -0.006 0.000 2.140 169 G HA2 -0.284 nan 3.960 nan 0.000 0.211 169 G HA3 -0.284 nan 3.960 nan 0.000 0.211 169 G C 0.664 175.560 174.900 -0.007 0.000 1.013 169 G CA 0.757 45.861 45.100 0.007 0.000 0.705 169 G HN 0.379 8.666 8.290 -0.006 0.000 0.508 170 M N -0.570 119.021 119.600 -0.015 0.000 2.374 170 M HA -0.186 nan 4.480 nan 0.000 0.264 170 M C 1.172 177.473 176.300 0.003 0.000 1.067 170 M CA 2.165 57.436 55.300 -0.048 0.000 1.103 170 M CB -0.974 31.616 32.600 -0.017 0.000 1.402 170 M HN 0.128 8.415 8.290 -0.004 0.000 0.444 171 T N -2.866 111.722 114.554 0.058 0.000 2.867 171 T HA -0.217 nan 4.350 nan 0.000 0.268 171 T C 1.943 176.680 174.700 0.061 0.000 1.057 171 T CA 3.033 65.189 62.100 0.093 0.000 1.136 171 T CB -0.720 68.185 68.868 0.063 0.000 0.874 171 T HN 0.069 8.312 8.240 0.042 0.023 0.466 172 V N 2.645 122.573 119.914 0.023 0.000 2.307 172 V HA -0.272 nan 4.120 nan 0.000 0.245 172 V C 1.649 177.716 176.094 -0.045 0.000 1.045 172 V CA 3.777 66.082 62.300 0.008 0.000 1.024 172 V CB -0.871 30.968 31.823 0.027 0.000 0.651 172 V HN -0.710 7.383 8.190 0.020 0.109 0.449 173 V N -0.562 119.291 119.914 -0.102 0.000 2.392 173 V HA -0.495 nan 4.120 nan 0.000 0.249 173 V C 2.110 178.092 176.094 -0.186 0.000 1.059 173 V CA 4.482 66.657 62.300 -0.209 0.000 1.051 173 V CB -1.188 30.470 31.823 -0.274 0.000 0.658 173 V HN -0.297 7.783 8.190 -0.080 0.062 0.455 174 H N -1.106 117.943 119.070 -0.036 0.000 2.428 174 H HA -0.071 nan 4.556 nan 0.000 0.296 174 H C 2.599 177.912 175.328 -0.024 0.000 1.062 174 H CA 2.191 58.225 56.048 -0.022 0.000 1.350 174 H CB -0.495 29.265 29.762 -0.004 0.000 1.403 174 H HN 0.114 8.275 8.280 -0.043 0.093 0.533 175 S N 0.443 116.194 115.700 0.084 0.000 2.382 175 S HA -0.258 nan 4.470 nan 0.000 0.228 175 S C 1.686 176.294 174.600 0.013 0.000 1.027 175 S CA 3.503 61.729 58.200 0.043 0.000 0.991 175 S CB -0.350 62.869 63.200 0.031 0.000 0.823 175 S HN -0.166 8.100 8.310 0.074 0.087 0.469 176 I N 1.091 121.640 120.570 -0.035 0.000 2.252 176 I HA -0.381 nan 4.170 nan 0.000 0.245 176 I C 1.565 177.657 176.117 -0.042 0.000 1.102 176 I CA 3.674 64.929 61.300 -0.075 0.000 1.385 176 I CB 0.196 38.055 38.000 -0.235 0.000 1.064 176 I HN -0.486 7.691 8.210 -0.055 0.000 0.414 177 E N 1.016 121.205 120.200 -0.018 0.000 2.118 177 E HA -0.341 nan 4.350 nan 0.000 0.195 177 E C 1.372 177.999 176.600 0.044 0.000 0.992 177 E CA 2.972 59.389 56.400 0.029 0.000 0.804 177 E CB -0.025 29.744 29.700 0.116 0.000 0.741 177 E HN -0.461 7.818 8.360 -0.028 0.064 0.458 178 L N -3.616 117.635 121.223 0.046 0.000 2.599 178 L HA -0.070 nan 4.340 nan 0.000 0.230 178 L C 0.334 177.220 176.870 0.027 0.000 1.141 178 L CA 0.042 54.903 54.840 0.035 0.000 0.877 178 L CB -0.240 41.838 42.059 0.031 0.000 1.009 178 L HN -0.703 7.544 8.230 0.052 0.014 0.447 179 Q N -0.854 118.961 119.800 0.024 0.000 2.332 179 Q HA -0.077 nan 4.340 nan 0.000 0.263 179 Q C -0.506 175.510 176.000 0.026 0.000 0.979 179 Q CA -0.478 55.340 55.803 0.025 0.000 0.885 179 Q CB 0.391 29.145 28.738 0.027 0.000 1.218 179 Q HN -0.711 7.394 8.270 0.020 0.176 0.405 180 A N 5.460 128.295 122.820 0.024 0.000 2.498 180 A HA 0.038 nan 4.320 nan 0.000 0.239 180 A C -0.794 176.805 177.584 0.026 0.000 1.068 180 A CA 0.559 52.609 52.037 0.022 0.000 0.766 180 A CB 0.911 19.922 19.000 0.018 0.000 1.003 180 A HN 0.172 8.336 8.150 0.024 0.000 0.497 181 T N -2.469 112.098 114.554 0.022 0.000 2.940 181 T HA 0.590 nan 4.350 nan 0.000 0.288 181 T C -1.211 173.495 174.700 0.010 0.000 1.045 181 T CA -2.964 59.152 62.100 0.027 0.000 1.018 181 T CB 3.307 72.193 68.868 0.031 0.000 1.151 181 T HN -0.318 7.932 8.240 0.017 0.000 0.529 182 D N 0.698 121.104 120.400 0.010 0.000 2.478 182 D HA 0.106 nan 4.640 nan 0.000 0.274 182 D C 1.731 177.958 176.300 -0.122 0.000 1.234 182 D CA -1.910 52.062 54.000 -0.046 0.000 1.069 182 D CB 0.595 41.389 40.800 -0.011 0.000 1.113 182 D HN 0.449 8.844 8.370 0.042 0.000 0.571 183 G N -5.222 103.408 108.800 -0.285 0.000 2.848 183 G HA2 -0.133 nan 3.960 nan 0.000 0.208 183 G HA3 -0.133 nan 3.960 nan 0.000 0.208 183 G C -0.076 174.644 174.900 -0.300 0.000 1.152 183 G CA 1.157 46.091 45.100 -0.277 0.000 0.789 183 G HN 0.457 8.536 8.290 -0.353 0.000 0.531 184 H N -1.617 117.471 119.070 0.030 0.000 2.581 184 H HA 0.325 nan 4.556 nan 0.000 0.275 184 H C -0.809 174.546 175.328 0.045 0.000 1.126 184 H CA -2.359 53.711 56.048 0.037 0.000 1.097 184 H CB 0.064 29.851 29.762 0.042 0.000 1.626 184 H HN -0.395 7.956 8.280 -0.312 -0.258 0.565 185 D N -4.307 116.145 120.400 0.088 0.000 3.012 185 D HA -0.445 nan 4.640 nan 0.000 0.222 185 D C -1.278 175.077 176.300 0.091 0.000 1.167 185 D CA 1.971 56.016 54.000 0.075 0.000 0.854 185 D CB -1.264 39.579 40.800 0.073 0.000 1.107 185 D HN 0.101 8.309 8.370 0.015 0.171 0.421 186 R N 0.178 120.758 120.500 0.134 0.000 2.265 186 R HA 0.402 nan 4.340 nan 0.000 0.314 186 R C -2.252 174.107 176.300 0.097 0.000 1.053 186 R CA -2.264 53.915 56.100 0.133 0.000 0.931 186 R CB 1.511 31.918 30.300 0.177 0.000 1.024 186 R HN -0.327 8.327 8.270 0.167 -0.284 0.457 187 P HA -0.100 nan 4.420 nan 0.000 0.264 187 P C -0.655 176.686 177.300 0.067 0.000 1.183 187 P CA 0.524 63.664 63.100 0.067 0.000 0.763 187 P CB 0.231 31.973 31.700 0.069 0.000 0.807 188 L N 2.034 123.288 121.223 0.053 0.000 2.240 188 L HA -0.052 nan 4.340 nan 0.000 0.211 188 L C 1.118 178.016 176.870 0.047 0.000 1.106 188 L CA 1.350 56.219 54.840 0.049 0.000 0.793 188 L CB 0.284 42.364 42.059 0.036 0.000 0.927 188 L HN 0.007 8.265 8.230 0.046 0.000 0.446 189 T N -0.480 114.103 114.554 0.047 0.000 2.771 189 T HA 0.154 nan 4.350 nan 0.000 0.281 189 T C -0.961 173.775 174.700 0.059 0.000 0.982 189 T CA -0.387 61.741 62.100 0.048 0.000 0.978 189 T CB 0.890 69.783 68.868 0.042 0.000 0.930 189 T HN -0.400 7.868 8.240 0.047 0.000 0.447 190 D N 5.154 125.591 120.400 0.062 0.000 2.458 190 D HA -0.021 nan 4.640 nan 0.000 0.243 190 D C -1.214 175.140 176.300 0.089 0.000 1.146 190 D CA 0.890 54.935 54.000 0.075 0.000 0.877 190 D CB 0.962 41.799 40.800 0.062 0.000 1.176 190 D HN 0.294 8.696 8.370 0.054 0.000 0.461 191 C N 4.979 124.355 119.300 0.127 0.000 2.206 191 C HA 0.575 nan 4.460 nan 0.000 0.324 191 C C -0.768 174.357 174.990 0.224 0.000 1.120 191 C CA -1.059 58.068 59.018 0.181 0.000 1.546 191 C CB -0.350 27.517 27.740 0.212 0.000 2.023 191 C HN 0.689 8.999 8.230 0.133 0.000 0.448 192 T N 6.578 121.222 114.554 0.150 0.000 2.859 192 T HA 0.582 nan 4.350 nan 0.000 0.281 192 T C -0.973 173.783 174.700 0.093 0.000 1.005 192 T CA -1.020 61.133 62.100 0.089 0.000 1.025 192 T CB 1.685 70.589 68.868 0.060 0.000 0.977 192 T HN 1.056 9.372 8.240 0.127 0.000 0.458 193 I N 6.061 126.630 120.570 -0.002 0.000 2.311 193 I HA 0.123 nan 4.170 nan 0.000 0.297 193 I C 0.330 176.471 176.117 0.040 0.000 1.131 193 I CA 0.828 62.124 61.300 -0.006 0.000 1.289 193 I CB -0.818 37.040 38.000 -0.237 0.000 1.446 193 I HN 0.679 8.839 8.210 -0.083 0.000 0.524 194 V N 3.537 123.503 119.914 0.087 0.000 3.406 194 V HA 0.019 nan 4.120 nan 0.000 0.263 194 V C -0.601 175.551 176.094 0.097 0.000 1.172 194 V CA 0.240 62.587 62.300 0.079 0.000 1.140 194 V CB -0.351 31.520 31.823 0.080 0.000 0.784 194 V HN 0.525 8.785 8.190 0.117 0.000 0.467 195 N N -0.116 118.670 118.700 0.143 0.000 2.504 195 N HA 0.389 nan 4.740 nan 0.000 0.268 195 N C -2.905 172.720 175.510 0.192 0.000 1.184 195 N CA 0.000 53.152 53.050 0.169 0.000 0.875 195 N CB 3.748 42.381 38.487 0.243 0.000 1.630 195 N HN -0.686 7.769 8.380 0.169 0.026 0.486 196 S N 1.027 116.735 115.700 0.014 0.000 2.596 196 S HA 0.899 nan 4.470 nan 0.000 0.270 196 S C -1.572 172.572 174.600 -0.760 0.000 1.155 196 S CA -1.705 56.334 58.200 -0.269 0.000 0.827 196 S CB 3.861 67.116 63.200 0.093 0.000 1.130 196 S HN 0.217 8.522 8.310 -0.009 0.000 0.467 197 G N -2.333 105.733 108.800 -1.223 0.000 2.336 197 G HA2 0.083 nan 3.960 nan 0.000 0.286 197 G HA3 0.083 nan 3.960 nan 0.000 0.286 197 G C -3.647 170.849 174.900 -0.674 0.000 1.269 197 G CA 0.688 45.279 45.100 -0.847 0.000 0.873 197 G HN -0.219 7.312 8.290 -1.265 0.000 0.494 198 K N -2.446 117.827 120.400 -0.211 0.000 2.340 198 K HA 0.878 nan 4.320 nan 0.000 0.244 198 K C -1.176 175.516 176.600 0.153 0.000 0.973 198 K CA -1.387 54.879 56.287 -0.036 0.000 0.828 198 K CB 3.003 35.468 32.500 -0.059 0.000 1.226 198 K HN 0.107 8.294 8.250 -0.104 0.000 0.437 199 I N 1.469 122.111 120.570 0.119 0.000 2.466 199 I HA 0.173 nan 4.170 nan 0.000 0.289 199 I C -1.473 174.671 176.117 0.044 0.000 1.026 199 I CA -1.044 60.316 61.300 0.099 0.000 1.078 199 I CB 3.429 41.488 38.000 0.098 0.000 1.249 199 I HN 0.460 8.709 8.210 0.066 0.000 0.429 200 D N 6.842 127.261 120.400 0.031 0.000 2.372 200 D HA 0.028 nan 4.640 nan 0.000 0.243 200 D C -0.546 175.771 176.300 0.028 0.000 1.121 200 D CA 0.396 54.408 54.000 0.019 0.000 0.898 200 D CB 0.947 41.755 40.800 0.013 0.000 1.202 200 D HN -0.036 8.353 8.370 0.033 0.000 0.428 201 V N 1.523 121.453 119.914 0.028 0.000 2.311 201 V HA 0.059 nan 4.120 nan 0.000 0.275 201 V C 0.011 176.134 176.094 0.048 0.000 1.022 201 V CA -0.342 61.993 62.300 0.059 0.000 0.830 201 V CB 0.392 32.248 31.823 0.054 0.000 1.012 201 V HN 0.220 8.418 8.190 0.013 0.000 0.452 202 K N 4.370 124.799 120.400 0.049 0.000 2.097 202 K HA -0.119 nan 4.320 nan 0.000 0.206 202 K C -0.042 176.585 176.600 0.045 0.000 1.049 202 K CA 1.413 57.722 56.287 0.036 0.000 0.933 202 K CB 0.245 32.761 32.500 0.026 0.000 0.717 202 K HN 0.405 8.686 8.250 0.052 0.000 0.442 203 T N 0.692 115.291 114.554 0.074 0.000 2.937 203 T HA 0.265 nan 4.350 nan 0.000 0.297 203 T C -2.621 172.158 174.700 0.131 0.000 0.991 203 T CA -2.006 60.142 62.100 0.080 0.000 0.990 203 T CB 1.908 70.819 68.868 0.070 0.000 0.991 203 T HN -0.358 7.940 8.240 0.097 0.000 0.440 204 P HA 0.040 nan 4.420 nan 0.000 0.266 204 P C -1.823 175.555 177.300 0.131 0.000 1.193 204 P CA -0.155 62.957 63.100 0.021 0.000 0.770 204 P CB 0.354 32.039 31.700 -0.024 0.000 0.836 205 F N -1.221 118.730 119.950 0.001 0.000 2.599 205 F HA 0.285 nan 4.527 nan 0.000 0.311 205 F C -2.084 173.725 175.800 0.015 0.000 1.076 205 F CA -2.001 56.001 58.000 0.002 0.000 0.937 205 F CB 1.810 40.801 39.000 -0.014 0.000 1.282 205 F HN -0.505 7.480 8.300 -0.526 0.000 0.460 206 V N 1.229 121.256 119.914 0.188 0.000 2.649 206 V HA 0.417 nan 4.120 nan 0.000 0.292 206 V C -0.430 175.737 176.094 0.122 0.000 1.055 206 V CA -0.151 62.197 62.300 0.081 0.000 1.023 206 V CB 0.130 31.988 31.823 0.058 0.000 0.992 206 V HN -0.026 8.308 8.190 0.240 0.000 0.480 207 V N 7.299 127.237 119.914 0.039 0.000 2.334 207 V HA 0.116 nan 4.120 nan 0.000 0.281 207 V C -0.906 175.143 176.094 -0.075 0.000 1.016 207 V CA -1.406 60.928 62.300 0.055 0.000 0.832 207 V CB 0.811 32.728 31.823 0.157 0.000 0.999 207 V HN 0.501 8.672 8.190 -0.031 0.000 0.439 208 E N 6.019 126.195 120.200 -0.041 0.000 2.493 208 E HA -0.113 nan 4.350 nan 0.000 0.255 208 E C -0.859 175.634 176.600 -0.179 0.000 0.999 208 E CA 0.491 56.840 56.400 -0.084 0.000 0.934 208 E CB -0.334 29.349 29.700 -0.028 0.000 0.940 208 E HN 0.118 8.486 8.360 0.012 0.000 0.473 209 V N 0.828 120.578 119.914 -0.273 0.000 2.925 209 V HA 0.521 nan 4.120 nan 0.000 0.311 209 V C -2.681 173.294 176.094 -0.198 0.000 1.104 209 V CA -4.026 58.003 62.300 -0.452 0.000 0.954 209 V CB 1.981 33.188 31.823 -1.026 0.000 1.022 209 V HN -0.059 8.009 8.190 -0.203 0.000 0.427 210 P HA 0.112 nan 4.420 nan 0.000 0.268 210 P C -1.045 176.325 177.300 0.116 0.000 1.204 210 P CA 0.609 63.714 63.100 0.008 0.000 0.768 210 P CB 0.606 32.323 31.700 0.028 0.000 0.842 211 D N -1.146 119.325 120.400 0.118 0.000 2.990 211 D HA -0.304 nan 4.640 nan 0.000 0.245 211 D C -1.274 175.129 176.300 0.171 0.000 1.120 211 D CA 1.427 55.495 54.000 0.114 0.000 0.838 211 D CB -0.760 40.105 40.800 0.110 0.000 1.000 211 D HN 0.302 8.722 8.370 0.083 0.000 0.420 212 W N 0.000 121.282 121.300 -0.029 0.000 2.388 212 W HA 0.000 nan 4.660 nan 0.000 0.303 212 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 212 W CB 0.000 29.418 29.460 -0.069 0.000 1.126 212 W HN 0.000 8.274 8.180 0.156 0.000 0.535