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_E 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 0.000 176.632 176.600 0.053 0.000 0.988 31 K CA 0.000 56.313 56.287 0.043 0.000 0.838 31 K CB 0.000 32.521 32.500 0.034 0.000 1.064 32 R N 2.990 123.521 120.500 0.052 0.000 2.265 32 R HA 0.407 nan 4.340 nan 0.000 0.319 32 R C -1.257 175.057 176.300 0.023 0.000 1.006 32 R CA -0.909 55.246 56.100 0.093 0.000 0.880 32 R CB 0.836 31.196 30.300 0.100 0.000 1.077 32 R HN 0.010 8.521 8.270 0.035 -0.220 0.454 33 G N 0.516 109.300 108.800 -0.026 0.000 2.347 33 G HA2 -0.027 nan 3.960 nan 0.000 0.303 33 G HA3 -0.027 nan 3.960 nan 0.000 0.303 33 G C -3.376 171.144 174.900 -0.633 0.000 1.481 33 G CA -0.413 44.414 45.100 -0.455 0.000 0.914 33 G HN -0.284 8.103 8.290 0.161 0.000 0.638 34 P HA 0.131 nan 4.420 nan 0.000 0.274 34 P C -1.202 176.007 177.300 -0.152 0.000 1.231 34 P CA -0.223 62.521 63.100 -0.594 0.000 0.790 34 P CB 1.183 32.251 31.700 -1.053 0.000 0.951 35 S N -1.066 114.655 115.700 0.035 0.000 2.565 35 S HA 0.465 nan 4.470 nan 0.000 0.290 35 S C -0.221 174.359 174.600 -0.033 0.000 1.150 35 S CA -0.840 57.358 58.200 -0.004 0.000 1.058 35 S CB 1.468 64.652 63.200 -0.027 0.000 1.032 35 S HN -0.065 8.280 8.310 0.058 0.000 0.510 36 V N 3.637 123.280 119.914 -0.452 0.000 2.439 36 V HA -0.010 nan 4.120 nan 0.000 0.271 36 V C 0.422 176.242 176.094 -0.457 0.000 1.040 36 V CA 0.512 62.390 62.300 -0.704 0.000 1.002 36 V CB -0.838 30.230 31.823 -1.257 0.000 1.000 36 V HN 0.687 8.485 8.190 -0.655 0.000 0.477 37 T N 4.031 118.418 114.554 -0.278 0.000 3.015 37 T HA 0.169 nan 4.350 nan 0.000 0.250 37 T C -0.210 174.421 174.700 -0.116 0.000 1.057 37 T CA 0.280 62.294 62.100 -0.144 0.000 1.066 37 T CB 1.123 69.949 68.868 -0.070 0.000 0.959 37 T HN 0.710 8.778 8.240 -0.288 0.000 0.488 38 D N 1.131 121.439 120.400 -0.153 0.000 2.583 38 D HA 0.393 nan 4.640 nan 0.000 0.248 38 D C -2.547 173.679 176.300 -0.122 0.000 1.209 38 D CA 0.176 54.119 54.000 -0.095 0.000 0.848 38 D CB 4.152 44.916 40.800 -0.060 0.000 1.431 38 D HN -0.719 7.511 8.370 -0.233 0.000 0.436 39 K N -1.497 118.864 120.400 -0.066 0.000 2.422 39 K HA 0.870 nan 4.320 nan 0.000 0.251 39 K C -1.727 174.845 176.600 -0.047 0.000 0.933 39 K CA -1.093 55.155 56.287 -0.065 0.000 0.798 39 K CB 4.093 36.584 32.500 -0.015 0.000 1.238 39 K HN -0.232 7.995 8.250 -0.038 0.000 0.428 40 V N 1.198 121.059 119.914 -0.089 0.000 2.769 40 V HA 0.833 nan 4.120 nan 0.000 0.312 40 V C -1.699 174.269 176.094 -0.209 0.000 1.061 40 V CA -1.759 60.424 62.300 -0.195 0.000 0.931 40 V CB 3.629 35.311 31.823 -0.236 0.000 1.010 40 V HN 0.436 8.560 8.190 -0.110 0.000 0.433 41 F N 1.738 121.525 119.950 -0.272 0.000 2.561 41 F HA 1.040 nan 4.527 nan 0.000 0.321 41 F C -2.281 173.436 175.800 -0.138 0.000 1.065 41 F CA -3.574 54.306 58.000 -0.199 0.000 0.934 41 F CB 3.004 41.966 39.000 -0.063 0.000 1.215 41 F HN 0.412 8.398 8.300 -0.523 0.000 0.471 42 F N -0.643 119.447 119.950 0.234 0.000 2.536 42 F HA 0.372 nan 4.527 nan 0.000 0.322 42 F C -1.438 174.511 175.800 0.248 0.000 1.144 42 F CA -2.488 55.611 58.000 0.165 0.000 0.924 42 F CB 2.427 41.513 39.000 0.142 0.000 1.181 42 F HN 0.577 9.072 8.300 0.324 0.000 0.438 43 D N 5.094 125.757 120.400 0.438 0.000 2.280 43 D HA 0.458 nan 4.640 nan 0.000 0.243 43 D C -1.392 175.043 176.300 0.225 0.000 1.129 43 D CA 0.453 54.625 54.000 0.286 0.000 0.848 43 D CB 1.128 42.077 40.800 0.249 0.000 1.107 43 D HN 0.643 9.170 8.370 0.448 0.112 0.471 44 V N 3.920 123.951 119.914 0.195 0.000 2.513 44 V HA 0.624 nan 4.120 nan 0.000 0.299 44 V C -1.666 174.503 176.094 0.125 0.000 1.035 44 V CA -1.683 60.725 62.300 0.180 0.000 0.889 44 V CB 2.627 34.572 31.823 0.203 0.000 0.988 44 V HN 0.925 9.220 8.190 0.176 0.000 0.440 45 R N 5.320 125.889 120.500 0.115 0.000 2.561 45 R HA 0.804 nan 4.340 nan 0.000 0.297 45 R C -2.085 174.267 176.300 0.087 0.000 0.969 45 R CA -1.610 54.541 56.100 0.086 0.000 0.879 45 R CB 3.945 34.289 30.300 0.073 0.000 1.178 45 R HN 0.717 9.066 8.270 0.130 0.000 0.445 46 I N 6.784 127.395 120.570 0.069 0.000 2.359 46 I HA 0.429 nan 4.170 nan 0.000 0.284 46 I C -0.304 175.845 176.117 0.053 0.000 1.018 46 I CA -0.720 60.618 61.300 0.064 0.000 1.173 46 I CB 0.145 38.176 38.000 0.051 0.000 1.326 46 I HN 0.639 8.885 8.210 0.060 0.000 0.462 47 G N 9.187 118.019 108.800 0.054 0.000 2.591 47 G HA2 -0.478 nan 3.960 nan 0.000 0.298 47 G HA3 -0.478 nan 3.960 nan 0.000 0.298 47 G C -1.268 173.657 174.900 0.041 0.000 1.195 47 G CA 0.939 46.066 45.100 0.044 0.000 0.989 47 G HN 0.540 8.867 8.290 0.062 0.000 0.551 48 D N 2.117 122.538 120.400 0.035 0.000 2.363 48 D HA -0.040 nan 4.640 nan 0.000 0.220 48 D C -0.193 176.127 176.300 0.034 0.000 0.994 48 D CA 1.053 55.072 54.000 0.032 0.000 0.890 48 D CB 0.017 40.833 40.800 0.027 0.000 0.906 48 D HN 0.055 8.444 8.370 0.032 0.000 0.530 49 K N 0.759 121.181 120.400 0.036 0.000 2.235 49 K HA 0.174 nan 4.320 nan 0.000 0.266 49 K C -1.805 174.820 176.600 0.042 0.000 0.980 49 K CA -1.777 54.532 56.287 0.035 0.000 0.849 49 K CB 1.133 33.652 32.500 0.031 0.000 1.098 49 K HN -0.464 7.641 8.250 0.039 0.168 0.445 50 D N 7.767 128.191 120.400 0.040 0.000 2.346 50 D HA 0.003 nan 4.640 nan 0.000 0.260 50 D C 0.466 176.792 176.300 0.043 0.000 1.252 50 D CA 1.727 55.755 54.000 0.046 0.000 0.895 50 D CB -0.227 40.598 40.800 0.041 0.000 1.097 50 D HN 0.265 8.656 8.370 0.036 0.000 0.489 51 V N -1.052 118.893 119.914 0.052 0.000 3.660 51 V HA 0.516 nan 4.120 nan 0.000 0.276 51 V C -0.095 176.028 176.094 0.047 0.000 1.317 51 V CA -1.635 60.692 62.300 0.045 0.000 1.097 51 V CB 0.203 32.051 31.823 0.043 0.000 0.863 51 V HN 0.202 8.430 8.190 0.063 0.000 0.438 52 G N 1.051 109.887 108.800 0.059 0.000 2.331 52 G HA2 -0.120 nan 3.960 nan 0.000 0.402 52 G HA3 -0.120 nan 3.960 nan 0.000 0.402 52 G C -2.964 171.989 174.900 0.088 0.000 1.275 52 G CA -0.560 44.574 45.100 0.056 0.000 1.003 52 G HN -0.753 7.579 8.290 0.070 0.000 0.500 53 R N 0.208 120.754 120.500 0.076 0.000 2.514 53 R HA 0.765 nan 4.340 nan 0.000 0.301 53 R C -0.725 175.639 176.300 0.106 0.000 0.962 53 R CA -1.166 55.002 56.100 0.113 0.000 0.882 53 R CB 1.953 32.286 30.300 0.055 0.000 1.143 53 R HN 0.157 8.455 8.270 0.048 0.000 0.452 54 I N 7.083 127.751 120.570 0.163 0.000 2.354 54 I HA 0.144 nan 4.170 nan 0.000 0.292 54 I C -1.683 174.476 176.117 0.070 0.000 0.989 54 I CA -0.459 60.912 61.300 0.117 0.000 1.188 54 I CB 1.802 39.925 38.000 0.205 0.000 1.342 54 I HN 0.654 9.012 8.210 0.247 0.000 0.457 55 V N 8.002 127.920 119.914 0.006 0.000 2.417 55 V HA 0.641 nan 4.120 nan 0.000 0.291 55 V C -1.307 174.729 176.094 -0.096 0.000 1.024 55 V CA -1.259 61.026 62.300 -0.025 0.000 0.861 55 V CB 1.354 33.170 31.823 -0.011 0.000 0.985 55 V HN 0.663 8.742 8.190 -0.005 0.108 0.436 56 I N 6.181 126.658 120.570 -0.154 0.000 2.406 56 I HA 0.582 nan 4.170 nan 0.000 0.290 56 I C -0.871 175.096 176.117 -0.250 0.000 0.999 56 I CA -1.483 59.681 61.300 -0.225 0.000 1.124 56 I CB 2.616 40.464 38.000 -0.254 0.000 1.289 56 I HN 1.001 9.119 8.210 -0.153 0.000 0.441 57 G N 5.720 114.315 108.800 -0.342 0.000 2.372 57 G HA2 0.598 nan 3.960 nan 0.000 0.283 57 G HA3 0.598 nan 3.960 nan 0.000 0.283 57 G C -2.276 172.207 174.900 -0.696 0.000 1.177 57 G CA -1.119 43.710 45.100 -0.452 0.000 0.842 57 G HN 0.844 8.919 8.290 -0.358 0.000 0.503 58 L N 2.129 122.973 121.223 -0.631 0.000 2.346 58 L HA 0.666 nan 4.340 nan 0.000 0.274 58 L C -1.136 175.340 176.870 -0.656 0.000 1.007 58 L CA -1.417 53.074 54.840 -0.582 0.000 0.818 58 L CB 3.585 45.524 42.059 -0.199 0.000 1.284 58 L HN 0.740 8.671 8.230 -0.497 0.000 0.424 59 F N 1.311 121.219 119.950 -0.070 0.000 2.509 59 F HA 0.306 nan 4.527 nan 0.000 0.344 59 F C 0.860 176.665 175.800 0.009 0.000 1.197 59 F CA -1.358 56.610 58.000 -0.053 0.000 1.294 59 F CB -2.019 36.963 39.000 -0.030 0.000 1.643 59 F HN 0.347 8.504 8.300 -0.239 0.000 0.596 60 G N 2.142 110.983 108.800 0.069 0.000 2.509 60 G HA2 -0.312 nan 3.960 nan 0.000 0.218 60 G HA3 -0.312 nan 3.960 nan 0.000 0.218 60 G C 0.070 175.022 174.900 0.088 0.000 1.124 60 G CA 1.311 46.452 45.100 0.068 0.000 0.776 60 G HN 0.198 8.438 8.290 -0.023 0.036 0.547 61 N N -1.969 116.797 118.700 0.109 0.000 2.446 61 N HA 0.032 nan 4.740 nan 0.000 0.179 61 N C 0.513 176.105 175.510 0.136 0.000 1.054 61 N CA 0.810 53.924 53.050 0.107 0.000 0.905 61 N CB -0.126 38.425 38.487 0.107 0.000 0.973 61 N HN -0.196 8.222 8.380 0.124 0.037 0.448 62 V N -2.462 117.561 119.914 0.182 0.000 2.426 62 V HA 0.010 nan 4.120 nan 0.000 0.242 62 V C 0.480 176.666 176.094 0.154 0.000 1.036 62 V CA 2.629 65.048 62.300 0.198 0.000 1.044 62 V CB 1.374 33.348 31.823 0.252 0.000 0.688 62 V HN -0.542 7.624 8.190 0.206 0.148 0.462 63 V N -7.088 112.925 119.914 0.165 0.000 2.320 63 V HA 0.581 nan 4.120 nan 0.000 0.257 63 V C -2.055 174.107 176.094 0.114 0.000 0.996 63 V CA -3.197 59.184 62.300 0.135 0.000 0.928 63 V CB -1.817 30.112 31.823 0.177 0.000 1.169 63 V HN -0.335 7.973 8.190 0.197 0.000 0.475 64 P HA -0.152 nan 4.420 nan 0.000 0.217 64 P C 1.342 178.671 177.300 0.049 0.000 1.150 64 P CA 2.678 65.813 63.100 0.058 0.000 0.832 64 P CB 0.160 31.884 31.700 0.040 0.000 0.787 65 K N -1.980 118.438 120.400 0.030 0.000 2.025 65 K HA -0.226 nan 4.320 nan 0.000 0.207 65 K C 2.941 179.577 176.600 0.061 0.000 1.049 65 K CA 3.518 59.803 56.287 -0.003 0.000 0.933 65 K CB -0.245 32.161 32.500 -0.156 0.000 0.714 65 K HN -0.253 8.463 8.250 0.030 -0.448 0.438 66 T N 3.807 118.440 114.554 0.132 0.000 2.746 66 T HA -0.207 nan 4.350 nan 0.000 0.267 66 T C 2.022 176.713 174.700 -0.016 0.000 1.039 66 T CA 4.771 66.963 62.100 0.153 0.000 1.142 66 T CB -0.389 68.552 68.868 0.122 0.000 0.866 66 T HN -0.069 8.609 8.240 0.133 -0.357 0.444 67 V N 2.081 122.016 119.914 0.036 0.000 2.343 67 V HA -0.400 nan 4.120 nan 0.000 0.247 67 V C 1.422 177.556 176.094 0.067 0.000 1.051 67 V CA 4.585 66.926 62.300 0.068 0.000 1.036 67 V CB -0.904 30.971 31.823 0.087 0.000 0.654 67 V HN 0.078 8.313 8.190 0.076 0.000 0.451 68 E N -0.605 119.621 120.200 0.043 0.000 2.106 68 E HA -0.453 nan 4.350 nan 0.000 0.192 68 E C 1.959 178.524 176.600 -0.058 0.000 0.984 68 E CA 3.452 59.856 56.400 0.006 0.000 0.806 68 E CB -0.176 29.538 29.700 0.022 0.000 0.750 68 E HN 0.076 8.394 8.360 0.054 0.075 0.458 69 N N 0.296 118.949 118.700 -0.078 0.000 2.025 69 N HA -0.320 nan 4.740 nan 0.000 0.194 69 N C 1.739 177.226 175.510 -0.038 0.000 1.044 69 N CA 3.385 56.326 53.050 -0.182 0.000 0.851 69 N CB -0.084 38.283 38.487 -0.200 0.000 1.036 69 N HN -0.452 7.921 8.380 -0.012 0.000 0.422 70 F N 0.116 120.015 119.950 -0.085 0.000 2.095 70 F HA -0.365 nan 4.527 nan 0.000 0.298 70 F C 1.872 177.670 175.800 -0.003 0.000 1.104 70 F CA 3.979 61.995 58.000 0.025 0.000 1.232 70 F CB 0.210 39.208 39.000 -0.004 0.000 0.987 70 F HN -0.419 7.985 8.300 0.173 0.000 0.475 71 V N -1.170 118.795 119.914 0.085 0.000 2.295 71 V HA -0.587 nan 4.120 nan 0.000 0.246 71 V C 1.753 177.739 176.094 -0.179 0.000 1.049 71 V CA 4.376 66.640 62.300 -0.059 0.000 1.024 71 V CB -1.346 30.463 31.823 -0.024 0.000 0.648 71 V HN -0.050 8.236 8.190 0.161 0.000 0.447 72 A N -0.892 121.809 122.820 -0.197 0.000 1.908 72 A HA -0.338 nan 4.320 nan 0.000 0.218 72 A C 2.146 179.489 177.584 -0.401 0.000 1.181 72 A CA 3.344 55.212 52.037 -0.283 0.000 0.627 72 A CB -0.731 18.087 19.000 -0.303 0.000 0.818 72 A HN 0.070 8.130 8.150 -0.150 0.000 0.445 73 L N -3.079 117.865 121.223 -0.465 0.000 2.156 73 L HA -0.311 nan 4.340 nan 0.000 0.208 73 L C 2.258 178.759 176.870 -0.615 0.000 1.095 73 L CA 2.568 56.975 54.840 -0.723 0.000 0.770 73 L CB -0.337 41.108 42.059 -1.023 0.000 0.914 73 L HN 0.038 8.037 8.230 -0.372 0.007 0.439 74 A N -1.044 121.562 122.820 -0.357 0.000 1.968 74 A HA -0.191 nan 4.320 nan 0.000 0.217 74 A C 1.850 179.284 177.584 -0.250 0.000 1.169 74 A CA 3.373 55.310 52.037 -0.166 0.000 0.638 74 A CB -0.644 18.205 19.000 -0.251 0.000 0.812 74 A HN 0.149 7.996 8.150 -0.363 0.085 0.446 75 T N -4.939 109.450 114.554 -0.275 0.000 2.985 75 T HA -0.126 nan 4.350 nan 0.000 0.266 75 T C 1.650 176.208 174.700 -0.236 0.000 1.076 75 T CA 1.567 63.524 62.100 -0.238 0.000 1.135 75 T CB 0.196 68.945 68.868 -0.200 0.000 0.890 75 T HN -0.058 8.011 8.240 -0.285 0.000 0.480 76 G N 3.907 112.519 108.800 -0.313 0.000 2.176 76 G HA2 -0.377 nan 3.960 nan 0.000 0.252 76 G HA3 -0.377 nan 3.960 nan 0.000 0.252 76 G C 0.666 175.374 174.900 -0.320 0.000 1.024 76 G CA 0.286 45.177 45.100 -0.348 0.000 0.755 76 G HN -0.187 7.859 8.290 -0.361 0.028 0.507 77 E N -0.243 119.771 120.200 -0.311 0.000 2.208 77 E HA -0.172 nan 4.350 nan 0.000 0.193 77 E C 0.880 177.319 176.600 -0.269 0.000 0.988 77 E CA 1.903 58.158 56.400 -0.243 0.000 0.828 77 E CB -0.247 29.332 29.700 -0.202 0.000 0.763 77 E HN -0.291 7.857 8.360 -0.327 0.016 0.478 78 K N -2.355 117.793 120.400 -0.420 0.000 2.487 78 K HA 0.038 nan 4.320 nan 0.000 0.192 78 K C 0.388 176.760 176.600 -0.380 0.000 1.027 78 K CA -1.013 55.012 56.287 -0.437 0.000 1.054 78 K CB -0.710 31.385 32.500 -0.674 0.000 0.824 78 K HN -0.277 7.642 8.250 -0.520 0.019 0.510 79 G N -0.637 107.970 108.800 -0.323 0.000 2.132 79 G HA2 -0.389 nan 3.960 nan 0.000 0.234 79 G HA3 -0.389 nan 3.960 nan 0.000 0.234 79 G C -1.471 173.408 174.900 -0.034 0.000 0.989 79 G CA 0.456 45.481 45.100 -0.125 0.000 0.676 79 G HN -0.142 7.748 8.290 -0.349 0.190 0.522 80 Y N -6.102 114.060 120.300 -0.229 0.000 2.641 80 Y HA 0.321 nan 4.550 nan 0.000 0.333 80 Y C -2.322 173.190 175.900 -0.646 0.000 1.174 80 Y CA -2.838 55.060 58.100 -0.337 0.000 1.057 80 Y CB 1.240 39.572 38.460 -0.212 0.000 1.322 80 Y HN -0.733 7.139 8.280 -0.681 0.000 0.457 81 G N -1.290 106.969 108.800 -0.903 0.000 2.398 81 G HA2 -0.142 nan 3.960 nan 0.000 0.251 81 G HA3 -0.142 nan 3.960 nan 0.000 0.251 81 G C -1.739 172.712 174.900 -0.749 0.000 1.277 81 G CA 0.172 44.594 45.100 -1.129 0.000 0.927 81 G HN -0.446 7.381 8.290 -0.772 0.000 0.477 82 Y N -1.414 118.668 120.300 -0.362 0.000 2.475 82 Y HA -0.105 nan 4.550 nan 0.000 0.289 82 Y C 0.661 176.451 175.900 -0.183 0.000 1.121 82 Y CA 0.028 58.003 58.100 -0.208 0.000 1.257 82 Y CB 0.891 39.225 38.460 -0.209 0.000 1.026 82 Y HN -0.038 7.970 8.280 -0.453 0.000 0.555 83 K N 0.241 120.621 120.400 -0.033 0.000 2.447 83 K HA -0.343 nan 4.320 nan 0.000 0.281 83 K C 0.761 177.354 176.600 -0.011 0.000 1.031 83 K CA 1.895 58.166 56.287 -0.027 0.000 1.019 83 K CB -0.214 32.262 32.500 -0.041 0.000 0.918 83 K HN -0.427 7.766 8.250 -0.095 0.000 0.476 84 G N 6.141 114.937 108.800 -0.006 0.000 2.195 84 G HA2 -0.371 nan 3.960 nan 0.000 0.246 84 G HA3 -0.371 nan 3.960 nan 0.000 0.246 84 G C -0.622 174.282 174.900 0.007 0.000 0.984 84 G CA 0.162 45.267 45.100 0.008 0.000 0.633 84 G HN 0.975 9.157 8.290 -0.015 0.099 0.525 85 S N 0.702 116.399 115.700 -0.005 0.000 2.645 85 S HA 0.221 nan 4.470 nan 0.000 0.266 85 S C -0.778 173.751 174.600 -0.118 0.000 1.258 85 S CA 0.169 58.362 58.200 -0.011 0.000 0.990 85 S CB 1.682 64.922 63.200 0.067 0.000 0.967 85 S HN -0.286 7.952 8.310 -0.015 0.063 0.556 86 I N -7.255 113.244 120.570 -0.118 0.000 2.957 86 I HA 0.817 nan 4.170 nan 0.000 0.310 86 I C -1.148 174.837 176.117 -0.220 0.000 1.063 86 I CA -2.253 58.980 61.300 -0.112 0.000 1.033 86 I CB 3.605 41.624 38.000 0.031 0.000 1.230 86 I HN -0.179 7.991 8.210 -0.067 0.000 0.447 87 F N 1.241 121.189 119.950 -0.004 0.000 2.404 87 F HA 0.075 nan 4.527 nan 0.000 0.359 87 F C 0.228 176.012 175.800 -0.026 0.000 1.134 87 F CA 0.157 58.125 58.000 -0.054 0.000 1.160 87 F CB -0.561 38.403 39.000 -0.061 0.000 1.186 87 F HN -0.054 8.394 8.300 0.247 0.000 0.526 88 H N 2.207 121.316 119.070 0.066 0.000 2.551 88 H HA 0.080 nan 4.556 nan 0.000 0.266 88 H C -0.706 174.660 175.328 0.063 0.000 0.964 88 H CA 0.147 56.223 56.048 0.048 0.000 1.180 88 H CB 1.112 30.876 29.762 0.003 0.000 1.408 88 H HN -0.107 8.175 8.280 0.003 0.000 0.563 89 R N -0.220 120.067 120.500 -0.355 0.000 2.510 89 R HA 0.201 nan 4.340 nan 0.000 0.294 89 R C -2.770 173.460 176.300 -0.116 0.000 1.056 89 R CA -0.297 55.684 56.100 -0.199 0.000 0.918 89 R CB 2.882 33.004 30.300 -0.297 0.000 1.187 89 R HN -0.877 7.158 8.270 -0.392 0.000 0.437 90 V N 7.707 127.604 119.914 -0.029 0.000 2.525 90 V HA 0.701 nan 4.120 nan 0.000 0.299 90 V C -2.007 174.105 176.094 0.030 0.000 1.034 90 V CA -0.653 61.638 62.300 -0.014 0.000 0.863 90 V CB 2.709 34.530 31.823 -0.003 0.000 0.999 90 V HN 0.741 8.933 8.190 0.003 0.000 0.423 91 I N 6.100 126.705 120.570 0.058 0.000 2.439 91 I HA 0.349 nan 4.170 nan 0.000 0.285 91 I C -1.602 174.604 176.117 0.147 0.000 1.021 91 I CA -1.164 60.217 61.300 0.134 0.000 1.091 91 I CB 3.637 41.801 38.000 0.273 0.000 1.242 91 I HN 0.348 8.570 8.210 0.020 0.000 0.439 92 K N 6.074 126.543 120.400 0.114 0.000 2.485 92 K HA -0.250 nan 4.320 nan 0.000 0.277 92 K C -0.306 176.388 176.600 0.156 0.000 0.990 92 K CA 1.239 57.594 56.287 0.114 0.000 0.994 92 K CB -0.210 32.338 32.500 0.080 0.000 0.906 92 K HN 0.415 8.720 8.250 0.091 0.000 0.488 93 D N -1.013 119.486 120.400 0.165 0.000 3.059 93 D HA -0.431 nan 4.640 nan 0.000 0.220 93 D C -1.146 175.336 176.300 0.304 0.000 1.169 93 D CA 1.849 55.966 54.000 0.195 0.000 0.902 93 D CB -1.145 39.745 40.800 0.150 0.000 1.116 93 D HN 0.508 9.324 8.370 0.150 -0.357 0.417 94 F N -2.146 117.871 119.950 0.112 0.000 2.102 94 F HA 0.350 nan 4.527 nan 0.000 0.245 94 F C -2.375 173.498 175.800 0.123 0.000 1.049 94 F CA 0.732 58.813 58.000 0.134 0.000 1.227 94 F CB 2.507 41.577 39.000 0.117 0.000 1.527 94 F HN -0.241 8.171 8.300 0.273 0.052 0.624 95 M N -6.527 112.908 119.600 -0.274 0.000 2.853 95 M HA 0.484 nan 4.480 nan 0.000 0.273 95 M C -2.948 173.245 176.300 -0.179 0.000 1.128 95 M CA -0.600 54.527 55.300 -0.289 0.000 0.814 95 M CB 3.184 35.460 32.600 -0.539 0.000 1.667 95 M HN -0.401 7.826 8.290 -0.106 0.000 0.519 96 I N -5.899 114.623 120.570 -0.081 0.000 2.530 96 I HA 0.843 nan 4.170 nan 0.000 0.297 96 I C -2.268 173.865 176.117 0.025 0.000 1.011 96 I CA -2.155 59.105 61.300 -0.067 0.000 1.107 96 I CB 2.908 40.810 38.000 -0.164 0.000 1.285 96 I HN 0.117 8.314 8.210 -0.021 0.000 0.436 97 Q N 4.325 124.108 119.800 -0.030 0.000 2.353 97 Q HA 0.829 nan 4.340 nan 0.000 0.268 97 Q C -1.522 174.350 176.000 -0.215 0.000 1.045 97 Q CA -1.806 53.919 55.803 -0.131 0.000 0.811 97 Q CB 4.497 33.077 28.738 -0.262 0.000 1.305 97 Q HN 0.539 8.768 8.270 -0.068 0.000 0.447 98 G N 0.895 109.422 108.800 -0.455 0.000 2.731 98 G HA2 0.666 nan 3.960 nan 0.000 0.309 98 G HA3 0.666 nan 3.960 nan 0.000 0.309 98 G C -2.015 172.547 174.900 -0.563 0.000 1.273 98 G CA -0.352 44.425 45.100 -0.538 0.000 0.798 98 G HN 0.596 8.495 8.290 -0.652 0.000 0.509 99 G N -2.534 106.077 108.800 -0.314 0.000 2.175 99 G HA2 -0.465 nan 3.960 nan 0.000 0.244 99 G HA3 -0.465 nan 3.960 nan 0.000 0.244 99 G C -1.415 173.696 174.900 0.352 0.000 0.982 99 G CA 0.314 45.557 45.100 0.238 0.000 0.641 99 G HN 0.150 8.213 8.290 -0.378 0.000 0.527 100 D N 1.248 121.707 120.400 0.100 0.000 2.483 100 D HA 0.099 nan 4.640 nan 0.000 0.220 100 D C 0.242 176.517 176.300 -0.042 0.000 1.173 100 D CA -2.319 51.643 54.000 -0.063 0.000 0.964 100 D CB -1.209 39.452 40.800 -0.232 0.000 1.046 100 D HN -0.115 8.234 8.370 0.049 0.050 0.517 101 F N 0.799 120.783 119.950 0.057 0.000 2.811 101 F HA 0.260 nan 4.527 nan 0.000 0.301 101 F C -0.425 175.375 175.800 0.001 0.000 1.151 101 F CA 0.154 58.174 58.000 0.034 0.000 1.412 101 F CB -0.535 38.502 39.000 0.061 0.000 1.113 101 F HN -0.461 7.739 8.300 -0.120 0.028 0.579 102 T N -4.673 109.633 114.554 -0.414 0.000 3.046 102 T HA 0.068 nan 4.350 nan 0.000 0.242 102 T C 0.446 175.057 174.700 -0.148 0.000 1.018 102 T CA 0.548 62.494 62.100 -0.257 0.000 1.131 102 T CB 0.892 69.535 68.868 -0.375 0.000 0.904 102 T HN -0.368 7.689 8.240 -0.532 -0.136 0.459 103 A N 0.429 123.145 122.820 -0.173 0.000 2.288 103 A HA 0.324 nan 4.320 nan 0.000 0.216 103 A C -0.501 177.006 177.584 -0.128 0.000 1.199 103 A CA -0.369 51.587 52.037 -0.134 0.000 0.891 103 A CB 1.096 20.010 19.000 -0.144 0.000 0.923 103 A HN -0.207 8.159 8.150 -0.229 -0.354 0.500 104 R N -3.357 117.058 120.500 -0.142 0.000 3.863 104 R HA -0.331 nan 4.340 nan 0.000 0.313 104 R C -0.716 175.476 176.300 -0.180 0.000 1.202 104 R CA 1.595 57.621 56.100 -0.124 0.000 0.852 104 R CB -1.605 28.665 30.300 -0.050 0.000 1.292 104 R HN -0.439 7.929 8.270 -0.160 -0.194 0.519 105 D N -6.449 113.773 120.400 -0.297 0.000 2.490 105 D HA 0.094 nan 4.640 nan 0.000 0.246 105 D C 0.407 176.448 176.300 -0.432 0.000 1.196 105 D CA -0.631 53.204 54.000 -0.275 0.000 0.812 105 D CB 1.609 42.322 40.800 -0.145 0.000 1.191 105 D HN -0.537 7.790 8.370 -0.289 -0.130 0.531 106 G N -0.250 108.161 108.800 -0.649 0.000 2.211 106 G HA2 -0.229 nan 3.960 nan 0.000 0.201 106 G HA3 -0.229 nan 3.960 nan 0.000 0.201 106 G C 0.527 175.338 174.900 -0.149 0.000 0.997 106 G CA 0.475 45.323 45.100 -0.419 0.000 0.652 106 G HN 0.083 8.401 8.290 -0.530 -0.346 0.500 107 T N -2.429 112.036 114.554 -0.149 0.000 3.065 107 T HA 0.206 nan 4.350 nan 0.000 0.252 107 T C 0.390 175.032 174.700 -0.097 0.000 1.099 107 T CA -0.068 61.979 62.100 -0.088 0.000 1.063 107 T CB 0.675 69.497 68.868 -0.077 0.000 0.948 107 T HN 0.045 8.570 8.240 -0.192 -0.400 0.506 108 G N 1.741 110.454 108.800 -0.144 0.000 2.990 108 G HA2 0.513 nan 3.960 nan 0.000 0.208 108 G HA3 0.513 nan 3.960 nan 0.000 0.208 108 G C -1.419 173.367 174.900 -0.190 0.000 1.334 108 G CA -1.534 43.465 45.100 -0.168 0.000 1.024 108 G HN -0.518 7.956 8.290 -0.183 -0.293 0.574 109 G N -2.072 106.524 108.800 -0.340 0.000 2.619 109 G HA2 -0.181 nan 3.960 nan 0.000 0.686 109 G HA3 -0.181 nan 3.960 nan 0.000 0.686 109 G C -2.204 172.552 174.900 -0.241 0.000 1.256 109 G CA -0.436 44.394 45.100 -0.449 0.000 0.826 109 G HN -0.186 7.872 8.290 -0.385 0.000 0.619 110 M N -3.298 116.240 119.600 -0.103 0.000 2.643 110 M HA 0.488 nan 4.480 nan 0.000 0.276 110 M C -2.083 174.371 176.300 0.257 0.000 1.200 110 M CA -0.543 54.804 55.300 0.079 0.000 0.863 110 M CB 3.744 36.344 32.600 -0.000 0.000 1.711 110 M HN -0.358 7.895 8.290 -0.062 0.000 0.492 111 S N -1.011 114.835 115.700 0.243 0.000 2.713 111 S HA 0.545 nan 4.470 nan 0.000 0.277 111 S C 1.653 176.270 174.600 0.029 0.000 1.168 111 S CA -0.975 57.335 58.200 0.184 0.000 0.994 111 S CB 3.456 66.828 63.200 0.287 0.000 1.054 111 S HN 0.168 8.609 8.310 0.217 0.000 0.555 112 I N -6.158 114.238 120.570 -0.290 0.000 3.444 112 I HA 0.008 nan 4.170 nan 0.000 0.287 112 I C -0.174 175.692 176.117 -0.419 0.000 1.302 112 I CA 1.764 62.872 61.300 -0.320 0.000 1.368 112 I CB -0.279 37.427 38.000 -0.490 0.000 1.048 112 I HN 0.614 8.924 8.210 -0.456 -0.374 0.487 113 Y N -1.268 119.013 120.300 -0.030 0.000 2.458 113 Y HA 0.151 nan 4.550 nan 0.000 0.254 113 Y C 0.214 176.132 175.900 0.030 0.000 1.120 113 Y CA -0.829 57.251 58.100 -0.033 0.000 1.282 113 Y CB 1.100 39.502 38.460 -0.096 0.000 1.109 113 Y HN -0.457 7.530 8.280 -0.358 0.078 0.526 114 G N -1.593 107.297 108.800 0.150 0.000 2.362 114 G HA2 -0.077 nan 3.960 nan 0.000 0.288 114 G HA3 -0.077 nan 3.960 nan 0.000 0.288 114 G C -1.680 173.296 174.900 0.126 0.000 1.305 114 G CA -0.389 44.784 45.100 0.123 0.000 0.910 114 G HN -1.007 7.350 8.290 0.112 0.000 0.518 115 E N -0.579 119.676 120.200 0.092 0.000 2.058 115 E HA -0.232 nan 4.350 nan 0.000 0.194 115 E C 0.095 176.778 176.600 0.137 0.000 0.997 115 E CA 2.996 59.442 56.400 0.076 0.000 0.801 115 E CB 0.287 30.014 29.700 0.045 0.000 0.746 115 E HN 0.361 8.766 8.360 0.075 0.000 0.450 116 T N -7.538 107.119 114.554 0.173 0.000 2.864 116 T HA 0.564 nan 4.350 nan 0.000 0.289 116 T C -1.791 173.123 174.700 0.357 0.000 1.082 116 T CA -2.555 59.677 62.100 0.221 0.000 1.009 116 T CB 2.923 71.856 68.868 0.109 0.000 1.234 116 T HN -0.698 7.637 8.240 0.158 0.000 0.526 117 F N -4.776 115.250 119.950 0.128 0.000 2.626 117 F HA 0.594 nan 4.527 nan 0.000 0.311 117 F C -3.405 172.424 175.800 0.048 0.000 1.088 117 F CA -3.561 54.498 58.000 0.098 0.000 0.949 117 F CB 0.096 39.200 39.000 0.173 0.000 1.322 117 F HN 0.461 8.760 8.300 0.165 0.101 0.461 118 P HA -0.043 nan 4.420 nan 0.000 0.270 118 P C -1.562 175.692 177.300 -0.077 0.000 1.223 118 P CA -0.309 62.798 63.100 0.010 0.000 0.785 118 P CB 0.559 32.279 31.700 0.033 0.000 0.923 119 D N 2.268 122.602 120.400 -0.109 0.000 2.346 119 D HA -0.115 nan 4.640 nan 0.000 0.260 119 D C -0.242 175.928 176.300 -0.216 0.000 1.252 119 D CA 0.898 54.768 54.000 -0.216 0.000 0.895 119 D CB -0.031 40.664 40.800 -0.174 0.000 1.097 119 D HN 0.028 8.730 8.370 -0.058 -0.367 0.489 120 E N 5.212 125.304 120.200 -0.180 0.000 2.031 120 E HA -0.297 nan 4.350 nan 0.000 0.193 120 E C -1.326 175.170 176.600 -0.173 0.000 0.994 120 E CA 2.489 58.827 56.400 -0.104 0.000 0.800 120 E CB 0.876 30.570 29.700 -0.010 0.000 0.752 120 E HN 0.488 8.751 8.360 -0.162 0.000 0.447 121 N N -6.504 111.995 118.700 -0.334 0.000 3.951 121 N HA -0.091 nan 4.740 nan 0.000 0.222 121 N C -1.841 173.394 175.510 -0.457 0.000 1.352 121 N CA -0.195 52.681 53.050 -0.290 0.000 0.852 121 N CB 0.842 39.289 38.487 -0.067 0.000 1.444 121 N HN -0.521 7.592 8.380 -0.444 0.000 0.473 122 F N -2.492 117.490 119.950 0.054 0.000 2.831 122 F HA 0.263 nan 4.527 nan 0.000 0.355 122 F C 0.259 176.088 175.800 0.048 0.000 1.341 122 F CA -1.237 56.793 58.000 0.049 0.000 1.201 122 F CB -0.407 38.616 39.000 0.039 0.000 1.058 122 F HN 0.338 8.712 8.300 0.124 0.000 0.514 123 K N 0.630 121.134 120.400 0.174 0.000 2.025 123 K HA -0.206 nan 4.320 nan 0.000 0.207 123 K C 0.184 176.946 176.600 0.270 0.000 1.049 123 K CA 3.087 59.487 56.287 0.188 0.000 0.933 123 K CB 0.427 33.045 32.500 0.195 0.000 0.714 123 K HN -0.101 8.488 8.250 0.121 -0.267 0.438 124 L N -2.065 119.284 121.223 0.210 0.000 2.395 124 L HA -0.022 nan 4.340 nan 0.000 0.269 124 L C -0.649 176.101 176.870 -0.200 0.000 1.133 124 L CA -0.221 54.666 54.840 0.078 0.000 0.812 124 L CB 0.651 42.724 42.059 0.023 0.000 1.125 124 L HN -0.196 8.141 8.230 0.178 0.000 0.452 125 K N -0.912 119.054 120.400 -0.724 0.000 2.258 125 K HA 0.349 nan 4.320 nan 0.000 0.236 125 K C -0.626 175.266 176.600 -1.179 0.000 1.008 125 K CA -1.473 54.290 56.287 -0.873 0.000 0.869 125 K CB 2.085 34.026 32.500 -0.931 0.000 1.171 125 K HN -0.088 7.521 8.250 -1.068 0.000 0.447 126 H N 2.418 121.081 119.070 -0.678 0.000 2.982 126 H HA 0.113 nan 4.556 nan 0.000 0.261 126 H C 0.587 175.535 175.328 -0.633 0.000 1.603 126 H CA -0.187 55.553 56.048 -0.513 0.000 1.398 126 H CB -2.034 27.576 29.762 -0.254 0.000 1.693 126 H HN 0.518 9.012 8.280 -0.265 -0.374 0.535 127 Y N 2.269 122.106 120.300 -0.772 0.000 2.333 127 Y HA -0.331 nan 4.550 nan 0.000 0.290 127 Y C 0.200 175.927 175.900 -0.289 0.000 1.144 127 Y CA 3.034 60.760 58.100 -0.623 0.000 1.228 127 Y CB 0.350 38.238 38.460 -0.953 0.000 0.985 127 Y HN -0.562 6.774 8.280 -1.539 0.020 0.542 128 G N -4.973 103.802 108.800 -0.042 0.000 2.356 128 G HA2 -0.074 nan 3.960 nan 0.000 0.281 128 G HA3 -0.074 nan 3.960 nan 0.000 0.281 128 G C -2.453 172.626 174.900 0.298 0.000 1.246 128 G CA -0.688 44.507 45.100 0.158 0.000 0.889 128 G HN -0.830 7.341 8.290 -0.154 0.026 0.486 129 I N 0.533 121.262 120.570 0.264 0.000 2.692 129 I HA -0.401 nan 4.170 nan 0.000 0.284 129 I C 0.096 176.355 176.117 0.236 0.000 1.159 129 I CA 1.903 63.338 61.300 0.225 0.000 1.423 129 I CB -0.078 38.026 38.000 0.174 0.000 1.380 129 I HN 0.185 8.527 8.210 0.220 0.000 0.580 130 G N 3.386 112.261 108.800 0.125 0.000 2.136 130 G HA2 -0.348 nan 3.960 nan 0.000 0.242 130 G HA3 -0.348 nan 3.960 nan 0.000 0.242 130 G C -0.758 174.071 174.900 -0.119 0.000 0.989 130 G CA 0.148 45.238 45.100 -0.017 0.000 0.682 130 G HN 0.339 8.580 8.290 0.119 0.121 0.522 131 W N -1.129 120.130 121.300 -0.069 0.000 2.375 131 W HA 0.375 nan 4.660 nan 0.000 0.336 131 W C -1.019 175.340 176.519 -0.267 0.000 1.160 131 W CA 0.409 57.673 57.345 -0.136 0.000 1.266 131 W CB 1.244 30.640 29.460 -0.106 0.000 1.195 131 W HN -0.356 7.985 8.180 0.314 0.027 0.599 132 V N 1.956 121.698 119.914 -0.287 0.000 2.448 132 V HA 0.640 nan 4.120 nan 0.000 0.295 132 V C -1.738 173.864 176.094 -0.821 0.000 1.025 132 V CA -1.533 60.422 62.300 -0.576 0.000 0.859 132 V CB 1.216 32.568 31.823 -0.785 0.000 0.988 132 V HN 0.620 8.567 8.190 -0.254 0.090 0.431 133 S N 4.474 119.751 115.700 -0.705 0.000 2.588 133 S HA 0.777 nan 4.470 nan 0.000 0.275 133 S C -1.956 172.734 174.600 0.150 0.000 1.130 133 S CA -2.104 55.863 58.200 -0.389 0.000 0.855 133 S CB 3.044 65.866 63.200 -0.629 0.000 1.116 133 S HN 0.564 8.461 8.310 -0.689 0.000 0.472 134 M N 2.947 122.878 119.600 0.552 0.000 2.162 134 M HA 0.240 nan 4.480 nan 0.000 0.356 134 M C -0.658 176.093 176.300 0.752 0.000 1.303 134 M CA -2.714 52.945 55.300 0.599 0.000 1.116 134 M CB -0.632 32.187 32.600 0.365 0.000 1.632 134 M HN 0.326 8.938 8.290 0.537 0.000 0.469 135 A N 4.356 127.585 122.820 0.683 0.000 2.366 135 A HA 0.011 nan 4.320 nan 0.000 0.249 135 A C -2.474 175.355 177.584 0.408 0.000 1.084 135 A CA 0.458 52.829 52.037 0.556 0.000 0.794 135 A CB 0.692 19.909 19.000 0.361 0.000 1.034 135 A HN 0.175 8.583 8.150 0.611 0.109 0.491 136 N N -2.781 116.124 118.700 0.342 0.000 3.277 136 N HA 0.139 nan 4.740 nan 0.000 0.278 136 N C -1.786 173.810 175.510 0.144 0.000 1.544 136 N CA -0.230 52.929 53.050 0.181 0.000 0.869 136 N CB 2.131 40.675 38.487 0.094 0.000 1.584 136 N HN -0.548 8.060 8.380 0.379 0.000 0.564 137 A N -1.468 121.402 122.820 0.084 0.000 2.956 137 A HA 0.375 nan 4.320 nan 0.000 0.294 137 A C -1.038 176.574 177.584 0.046 0.000 0.993 137 A CA -0.540 51.539 52.037 0.070 0.000 1.032 137 A CB 0.200 19.232 19.000 0.055 0.000 1.129 137 A HN 0.342 8.529 8.150 0.062 0.000 0.505 138 G N 0.048 108.869 108.800 0.034 0.000 2.462 138 G HA2 -0.181 nan 3.960 nan 0.000 0.685 138 G HA3 -0.181 nan 3.960 nan 0.000 0.685 138 G C -3.213 171.692 174.900 0.009 0.000 1.295 138 G CA -0.562 44.548 45.100 0.016 0.000 0.941 138 G HN -0.233 8.363 8.290 0.033 -0.286 0.554 139 P HA -0.187 nan 4.420 nan 0.000 0.265 139 P C -1.181 176.136 177.300 0.028 0.000 1.193 139 P CA 0.635 63.761 63.100 0.042 0.000 0.765 139 P CB -0.472 31.258 31.700 0.051 0.000 0.823 140 D N 0.442 120.854 120.400 0.020 0.000 2.708 140 D HA -0.440 nan 4.640 nan 0.000 0.236 140 D C -0.315 175.973 176.300 -0.020 0.000 1.146 140 D CA 1.285 55.277 54.000 -0.013 0.000 0.662 140 D CB -1.819 38.989 40.800 0.013 0.000 1.059 140 D HN 0.110 8.838 8.370 0.044 -0.332 0.428 141 T N -8.011 106.522 114.554 -0.034 0.000 3.448 141 T HA 0.147 nan 4.350 nan 0.000 0.271 141 T C -0.405 174.272 174.700 -0.039 0.000 1.002 141 T CA -1.766 60.328 62.100 -0.011 0.000 0.995 141 T CB 0.512 69.391 68.868 0.019 0.000 1.153 141 T HN -0.310 7.907 8.240 -0.039 0.000 0.510 142 N N 3.116 121.703 118.700 -0.189 0.000 2.497 142 N HA 0.039 nan 4.740 nan 0.000 0.268 142 N C -0.407 175.060 175.510 -0.073 0.000 1.171 142 N CA 1.189 54.048 53.050 -0.318 0.000 0.948 142 N CB 1.327 39.174 38.487 -1.068 0.000 1.069 142 N HN -0.367 7.807 8.380 -0.245 0.059 0.460 143 G N 1.192 110.073 108.800 0.135 0.000 2.665 143 G HA2 0.258 nan 3.960 nan 0.000 0.204 143 G HA3 0.258 nan 3.960 nan 0.000 0.204 143 G C -1.533 173.608 174.900 0.401 0.000 1.883 143 G CA 0.091 45.356 45.100 0.276 0.000 0.734 143 G HN 0.346 8.717 8.290 0.134 0.000 0.811 144 S N -2.024 113.902 115.700 0.377 0.000 2.687 144 S HA 0.071 nan 4.470 nan 0.000 0.247 144 S C 0.091 175.096 174.600 0.675 0.000 1.050 144 S CA -0.029 58.507 58.200 0.559 0.000 1.063 144 S CB 1.927 65.490 63.200 0.604 0.000 1.039 144 S HN 0.126 8.599 8.310 0.273 0.000 0.580 145 Q N 1.513 121.584 119.800 0.452 0.000 2.259 145 Q HA 0.502 nan 4.340 nan 0.000 0.249 145 Q C -0.827 175.458 176.000 0.474 0.000 0.914 145 Q CA 0.032 56.051 55.803 0.361 0.000 0.904 145 Q CB 1.799 30.678 28.738 0.235 0.000 1.213 145 Q HN -0.348 8.134 8.270 0.352 0.000 0.428 146 F N -1.133 119.078 119.950 0.434 0.000 2.650 146 F HA 1.018 nan 4.527 nan 0.000 0.320 146 F C -2.601 173.475 175.800 0.460 0.000 1.091 146 F CA -2.548 55.737 58.000 0.477 0.000 0.962 146 F CB 3.568 42.901 39.000 0.553 0.000 1.363 146 F HN 0.374 8.455 8.300 -0.365 0.000 0.482 147 F N -5.766 114.364 119.950 0.301 0.000 2.613 147 F HA 0.884 nan 4.527 nan 0.000 0.310 147 F C -2.515 173.414 175.800 0.215 0.000 1.085 147 F CA -2.396 55.680 58.000 0.128 0.000 0.945 147 F CB 3.224 42.190 39.000 -0.057 0.000 1.298 147 F HN 0.662 9.149 8.300 0.312 0.000 0.455 148 I N 0.830 121.539 120.570 0.231 0.000 2.362 148 I HA 0.519 nan 4.170 nan 0.000 0.289 148 I C -0.607 175.563 176.117 0.089 0.000 0.994 148 I CA -1.556 59.798 61.300 0.090 0.000 1.158 148 I CB 1.979 40.044 38.000 0.108 0.000 1.315 148 I HN 0.430 8.802 8.210 0.269 0.000 0.451 149 T N 4.212 118.817 114.554 0.085 0.000 2.913 149 T HA 0.384 nan 4.350 nan 0.000 0.297 149 T C 0.665 175.420 174.700 0.091 0.000 1.029 149 T CA -0.847 61.328 62.100 0.126 0.000 1.104 149 T CB 0.808 69.785 68.868 0.182 0.000 0.964 149 T HN 0.724 8.992 8.240 0.046 0.000 0.532 150 L N 1.800 123.085 121.223 0.104 0.000 3.122 150 L HA 0.344 nan 4.340 nan 0.000 0.274 150 L C -0.587 176.394 176.870 0.185 0.000 1.222 150 L CA -0.128 54.791 54.840 0.131 0.000 1.028 150 L CB 0.671 42.805 42.059 0.124 0.000 1.386 150 L HN 0.906 9.106 8.230 0.100 0.090 0.578 151 T N -1.002 113.667 114.554 0.192 0.000 2.648 151 T HA 0.115 nan 4.350 nan 0.000 0.304 151 T C -2.936 171.850 174.700 0.144 0.000 1.312 151 T CA -1.021 61.197 62.100 0.197 0.000 1.023 151 T CB 2.561 71.597 68.868 0.280 0.000 1.612 151 T HN -0.560 7.721 8.240 0.175 0.064 0.487 152 K N 1.252 121.716 120.400 0.107 0.000 2.354 152 K HA 0.543 nan 4.320 nan 0.000 0.257 152 K C -1.613 174.905 176.600 -0.137 0.000 1.062 152 K CA -3.338 52.961 56.287 0.021 0.000 0.971 152 K CB 0.836 33.365 32.500 0.050 0.000 1.305 152 K HN 0.058 8.394 8.250 0.144 0.000 0.449 153 P HA 0.282 nan 4.420 nan 0.000 0.219 153 P C -0.150 176.569 177.300 -0.969 0.000 1.847 153 P CA -0.910 61.479 63.100 -1.185 0.000 1.059 153 P CB -0.719 30.412 31.700 -0.948 0.000 1.900 154 T N 3.552 117.817 114.554 -0.482 0.000 2.803 154 T HA -0.186 nan 4.350 nan 0.000 0.269 154 T C 1.635 176.259 174.700 -0.127 0.000 1.052 154 T CA 4.347 66.340 62.100 -0.179 0.000 1.136 154 T CB -0.389 68.490 68.868 0.019 0.000 0.864 154 T HN -0.055 7.951 8.240 -0.302 0.053 0.467 155 W N -1.889 119.388 121.300 -0.039 0.000 2.721 155 W HA -0.036 nan 4.660 nan 0.000 0.245 155 W C 0.156 176.651 176.519 -0.040 0.000 1.276 155 W CA 0.647 57.966 57.345 -0.043 0.000 1.342 155 W CB -1.102 28.324 29.460 -0.056 0.000 1.135 155 W HN -0.456 7.741 8.180 0.061 0.018 0.654 156 L N -2.920 118.020 121.223 -0.472 0.000 2.590 156 L HA 0.173 nan 4.340 nan 0.000 0.227 156 L C -0.404 176.398 176.870 -0.113 0.000 1.099 156 L CA -0.474 54.184 54.840 -0.304 0.000 0.872 156 L CB -0.027 41.635 42.059 -0.662 0.000 1.088 156 L HN -0.427 7.172 8.230 -0.742 0.186 0.479 157 D N 0.678 121.029 120.400 -0.081 0.000 2.458 157 D HA -0.153 nan 4.640 nan 0.000 0.243 157 D C 1.195 177.460 176.300 -0.060 0.000 1.146 157 D CA 2.338 56.384 54.000 0.076 0.000 0.877 157 D CB -0.282 40.519 40.800 0.002 0.000 1.176 157 D HN -0.591 7.579 8.370 -0.149 0.111 0.461 158 G N 3.890 112.595 108.800 -0.158 0.000 2.179 158 G HA2 -0.441 nan 3.960 nan 0.000 0.260 158 G HA3 -0.441 nan 3.960 nan 0.000 0.260 158 G C 0.100 174.323 174.900 -1.130 0.000 0.977 158 G CA 0.789 45.473 45.100 -0.692 0.000 0.641 158 G HN 0.563 8.879 8.290 0.044 0.000 0.533 159 K N -1.730 118.383 120.400 -0.478 0.000 2.412 159 K HA 0.221 nan 4.320 nan 0.000 0.202 159 K C -0.740 175.784 176.600 -0.126 0.000 1.102 159 K CA -0.107 55.979 56.287 -0.334 0.000 1.027 159 K CB 1.915 34.337 32.500 -0.129 0.000 0.931 159 K HN -0.367 7.723 8.250 -0.132 0.081 0.557 160 H N -1.541 117.786 119.070 0.429 0.000 2.667 160 H HA 0.116 nan 4.556 nan 0.000 0.353 160 H C -1.262 174.434 175.328 0.613 0.000 1.072 160 H CA -0.718 55.670 56.048 0.567 0.000 1.214 160 H CB 3.158 33.302 29.762 0.637 0.000 1.600 160 H HN -0.651 7.901 8.280 0.454 0.000 0.527 161 V N 5.204 125.403 119.914 0.474 0.000 2.427 161 V HA -0.031 nan 4.120 nan 0.000 0.268 161 V C -0.913 175.360 176.094 0.299 0.000 1.046 161 V CA 0.388 62.840 62.300 0.253 0.000 0.970 161 V CB -0.244 31.595 31.823 0.028 0.000 1.001 161 V HN 0.699 9.126 8.190 0.395 0.000 0.476 162 V N 6.998 126.995 119.914 0.138 0.000 2.546 162 V HA 0.434 nan 4.120 nan 0.000 0.284 162 V C -0.292 175.923 176.094 0.202 0.000 1.050 162 V CA 0.202 62.500 62.300 -0.004 0.000 0.981 162 V CB 0.197 31.869 31.823 -0.252 0.000 0.990 162 V HN 0.433 8.694 8.190 0.117 0.000 0.474 163 F N 0.146 120.143 119.950 0.078 0.000 3.031 163 F HA 0.482 nan 4.527 nan 0.000 0.365 163 F C -1.877 173.979 175.800 0.092 0.000 1.128 163 F CA -1.046 57.023 58.000 0.115 0.000 1.068 163 F CB 2.536 41.532 39.000 -0.006 0.000 1.280 163 F HN 0.644 8.656 8.300 -0.479 0.000 0.529 164 G N -1.713 106.813 108.800 -0.457 0.000 2.645 164 G HA2 0.428 nan 3.960 nan 0.000 0.292 164 G HA3 0.428 nan 3.960 nan 0.000 0.292 164 G C -3.223 171.367 174.900 -0.517 0.000 1.415 164 G CA 0.031 44.794 45.100 -0.561 0.000 0.785 164 G HN -0.684 7.297 8.290 -0.515 0.000 0.483 165 K N -1.273 118.724 120.400 -0.672 0.000 2.550 165 K HA 0.592 nan 4.320 nan 0.000 0.252 165 K C -1.424 174.872 176.600 -0.507 0.000 0.943 165 K CA -0.914 54.906 56.287 -0.779 0.000 0.806 165 K CB 4.362 36.177 32.500 -1.141 0.000 1.289 165 K HN 0.251 8.086 8.250 -0.692 0.000 0.435 166 V N 7.211 126.895 119.914 -0.383 0.000 2.529 166 V HA 0.035 nan 4.120 nan 0.000 0.292 166 V C -0.042 175.932 176.094 -0.201 0.000 1.028 166 V CA 1.948 64.107 62.300 -0.234 0.000 1.074 166 V CB -0.485 31.244 31.823 -0.157 0.000 0.958 166 V HN 0.629 8.578 8.190 -0.401 0.000 0.481 167 L N 6.840 127.975 121.223 -0.146 0.000 2.470 167 L HA 0.228 nan 4.340 nan 0.000 0.219 167 L C 0.240 177.073 176.870 -0.061 0.000 1.071 167 L CA 1.157 55.942 54.840 -0.091 0.000 0.850 167 L CB 1.150 43.179 42.059 -0.050 0.000 1.040 167 L HN 0.927 9.072 8.230 -0.141 0.000 0.475 168 D N -3.301 117.066 120.400 -0.055 0.000 2.736 168 D HA 0.194 nan 4.640 nan 0.000 0.223 168 D C -0.856 175.430 176.300 -0.024 0.000 1.231 168 D CA 0.055 54.034 54.000 -0.035 0.000 0.818 168 D CB 3.989 44.771 40.800 -0.030 0.000 1.587 168 D HN -0.663 7.669 8.370 -0.064 0.000 0.463 169 G N -0.400 108.392 108.800 -0.012 0.000 2.134 169 G HA2 -0.341 nan 3.960 nan 0.000 0.209 169 G HA3 -0.341 nan 3.960 nan 0.000 0.209 169 G C 0.824 175.713 174.900 -0.019 0.000 0.993 169 G CA 0.700 45.800 45.100 -0.000 0.000 0.669 169 G HN 0.319 8.603 8.290 -0.011 0.000 0.519 170 M N -0.028 119.554 119.600 -0.031 0.000 2.358 170 M HA -0.223 nan 4.480 nan 0.000 0.264 170 M C 1.251 177.528 176.300 -0.037 0.000 1.064 170 M CA 2.123 57.377 55.300 -0.076 0.000 1.093 170 M CB -1.186 31.390 32.600 -0.040 0.000 1.401 170 M HN -0.070 8.207 8.290 -0.021 0.000 0.440 171 T N -2.767 111.816 114.554 0.047 0.000 2.746 171 T HA -0.279 nan 4.350 nan 0.000 0.267 171 T C 1.971 176.702 174.700 0.052 0.000 1.039 171 T CA 2.940 65.095 62.100 0.091 0.000 1.142 171 T CB -0.927 67.978 68.868 0.062 0.000 0.866 171 T HN -0.008 8.236 8.240 0.037 0.017 0.444 172 V N 2.643 122.565 119.914 0.013 0.000 2.295 172 V HA -0.325 nan 4.120 nan 0.000 0.246 172 V C 1.737 177.797 176.094 -0.058 0.000 1.049 172 V CA 3.745 66.044 62.300 -0.001 0.000 1.024 172 V CB -0.936 30.898 31.823 0.020 0.000 0.648 172 V HN -0.624 7.491 8.190 0.012 0.083 0.447 173 V N -0.586 119.258 119.914 -0.116 0.000 2.332 173 V HA -0.520 nan 4.120 nan 0.000 0.248 173 V C 2.070 178.049 176.094 -0.191 0.000 1.055 173 V CA 4.554 66.725 62.300 -0.215 0.000 1.038 173 V CB -1.196 30.462 31.823 -0.274 0.000 0.651 173 V HN -0.293 7.839 8.190 -0.096 0.000 0.450 174 H N -1.312 117.736 119.070 -0.036 0.000 2.462 174 H HA -0.123 nan 4.556 nan 0.000 0.292 174 H C 2.629 177.942 175.328 -0.026 0.000 1.049 174 H CA 2.340 58.374 56.048 -0.022 0.000 1.334 174 H CB -0.586 29.174 29.762 -0.004 0.000 1.404 174 H HN 0.144 8.274 8.280 -0.108 0.086 0.544 175 S N 0.728 116.472 115.700 0.073 0.000 2.382 175 S HA -0.299 nan 4.470 nan 0.000 0.228 175 S C 1.347 175.948 174.600 0.002 0.000 1.027 175 S CA 3.945 62.166 58.200 0.035 0.000 0.991 175 S CB -0.420 62.794 63.200 0.023 0.000 0.823 175 S HN -0.102 8.155 8.310 0.060 0.089 0.469 176 I N -0.138 120.401 120.570 -0.052 0.000 2.252 176 I HA -0.378 nan 4.170 nan 0.000 0.245 176 I C 1.635 177.720 176.117 -0.053 0.000 1.102 176 I CA 3.518 64.762 61.300 -0.093 0.000 1.385 176 I CB 0.158 37.992 38.000 -0.276 0.000 1.064 176 I HN -0.574 7.591 8.210 -0.074 0.000 0.414 177 E N 1.101 121.283 120.200 -0.031 0.000 2.118 177 E HA -0.335 nan 4.350 nan 0.000 0.195 177 E C 1.447 178.070 176.600 0.039 0.000 0.992 177 E CA 3.022 59.433 56.400 0.018 0.000 0.804 177 E CB -0.002 29.747 29.700 0.082 0.000 0.741 177 E HN -0.455 7.812 8.360 -0.041 0.068 0.458 178 L N -3.480 117.768 121.223 0.042 0.000 2.610 178 L HA -0.097 nan 4.340 nan 0.000 0.232 178 L C 0.490 177.376 176.870 0.027 0.000 1.149 178 L CA 0.149 55.011 54.840 0.036 0.000 0.872 178 L CB -0.218 41.862 42.059 0.034 0.000 0.992 178 L HN -0.624 7.634 8.230 0.048 0.000 0.447 179 Q N -0.282 119.532 119.800 0.023 0.000 2.337 179 Q HA -0.091 nan 4.340 nan 0.000 0.270 179 Q C -0.174 175.842 176.000 0.027 0.000 1.002 179 Q CA -0.441 55.377 55.803 0.025 0.000 0.888 179 Q CB 0.268 29.021 28.738 0.026 0.000 1.222 179 Q HN -0.624 7.480 8.270 0.018 0.177 0.400 180 A N 5.656 128.492 122.820 0.027 0.000 2.511 180 A HA 0.002 nan 4.320 nan 0.000 0.242 180 A C -0.521 177.082 177.584 0.031 0.000 1.069 180 A CA 0.441 52.493 52.037 0.026 0.000 0.763 180 A CB 0.867 19.881 19.000 0.023 0.000 1.001 180 A HN 0.098 8.264 8.150 0.026 0.000 0.498 181 T N -1.831 112.741 114.554 0.030 0.000 2.940 181 T HA 0.602 nan 4.350 nan 0.000 0.288 181 T C -1.494 173.224 174.700 0.029 0.000 1.045 181 T CA -2.385 59.737 62.100 0.037 0.000 1.018 181 T CB 2.582 71.474 68.868 0.039 0.000 1.151 181 T HN -0.261 7.994 8.240 0.024 0.000 0.529 182 D N 0.646 121.069 120.400 0.040 0.000 2.507 182 D HA 0.105 nan 4.640 nan 0.000 0.280 182 D C 1.576 177.857 176.300 -0.032 0.000 1.219 182 D CA -1.541 52.473 54.000 0.023 0.000 1.085 182 D CB 1.049 41.893 40.800 0.072 0.000 1.134 182 D HN 0.298 8.704 8.370 0.060 0.000 0.583 183 G N -5.354 103.370 108.800 -0.125 0.000 2.776 183 G HA2 -0.167 nan 3.960 nan 0.000 0.209 183 G HA3 -0.167 nan 3.960 nan 0.000 0.209 183 G C -0.184 174.431 174.900 -0.475 0.000 1.145 183 G CA 1.183 46.119 45.100 -0.274 0.000 0.791 183 G HN 0.486 8.717 8.290 -0.098 0.000 0.530 184 H N -0.592 118.497 119.070 0.032 0.000 2.581 184 H HA 0.256 nan 4.556 nan 0.000 0.275 184 H C -1.035 174.320 175.328 0.046 0.000 1.126 184 H CA -1.347 54.725 56.048 0.040 0.000 1.097 184 H CB 0.814 30.604 29.762 0.046 0.000 1.626 184 H HN -0.659 7.941 8.280 -0.037 -0.342 0.565 185 D N -4.319 116.130 120.400 0.082 0.000 2.945 185 D HA -0.432 nan 4.640 nan 0.000 0.225 185 D C -1.501 174.848 176.300 0.081 0.000 1.158 185 D CA 1.938 55.980 54.000 0.070 0.000 0.805 185 D CB -1.264 39.577 40.800 0.068 0.000 1.098 185 D HN 0.044 8.276 8.370 0.027 0.155 0.426 186 R N -0.260 120.307 120.500 0.111 0.000 2.312 186 R HA 0.495 nan 4.340 nan 0.000 0.311 186 R C -2.613 173.738 176.300 0.086 0.000 1.004 186 R CA -2.429 53.737 56.100 0.109 0.000 0.902 186 R CB 1.745 32.128 30.300 0.138 0.000 1.073 186 R HN -0.204 8.443 8.270 0.131 -0.298 0.457 187 P HA -0.132 nan 4.420 nan 0.000 0.264 187 P C -0.845 176.494 177.300 0.064 0.000 1.183 187 P CA 0.925 64.064 63.100 0.065 0.000 0.763 187 P CB 0.374 32.115 31.700 0.069 0.000 0.807 188 L N 1.404 122.658 121.223 0.053 0.000 2.217 188 L HA -0.125 nan 4.340 nan 0.000 0.211 188 L C 0.852 177.750 176.870 0.047 0.000 1.107 188 L CA 1.469 56.338 54.840 0.048 0.000 0.783 188 L CB 0.053 42.135 42.059 0.039 0.000 0.919 188 L HN 0.335 8.593 8.230 0.047 0.000 0.442 189 T N -0.760 113.823 114.554 0.048 0.000 2.770 189 T HA 0.160 nan 4.350 nan 0.000 0.283 189 T C -0.946 173.790 174.700 0.060 0.000 0.988 189 T CA -0.533 61.596 62.100 0.048 0.000 0.957 189 T CB 0.952 69.845 68.868 0.042 0.000 0.930 189 T HN -0.420 7.832 8.240 0.048 0.016 0.443 190 D N 5.187 125.625 120.400 0.063 0.000 2.488 190 D HA -0.077 nan 4.640 nan 0.000 0.238 190 D C -1.305 175.051 176.300 0.093 0.000 1.138 190 D CA 1.054 55.100 54.000 0.077 0.000 0.873 190 D CB 0.943 41.781 40.800 0.064 0.000 1.183 190 D HN 0.282 8.685 8.370 0.054 0.000 0.458 191 C N 4.391 123.772 119.300 0.135 0.000 2.250 191 C HA 0.563 nan 4.460 nan 0.000 0.319 191 C C -0.719 174.416 174.990 0.241 0.000 1.124 191 C CA -1.165 57.966 59.018 0.188 0.000 1.527 191 C CB 0.004 27.871 27.740 0.212 0.000 2.001 191 C HN 0.606 8.923 8.230 0.145 0.000 0.435 192 T N 6.610 121.257 114.554 0.156 0.000 2.867 192 T HA 0.603 nan 4.350 nan 0.000 0.282 192 T C -0.993 173.758 174.700 0.085 0.000 1.000 192 T CA -0.900 61.252 62.100 0.087 0.000 1.042 192 T CB 1.668 70.571 68.868 0.058 0.000 0.973 192 T HN 1.044 9.362 8.240 0.131 0.000 0.465 193 I N 5.907 126.462 120.570 -0.025 0.000 2.311 193 I HA 0.151 nan 4.170 nan 0.000 0.297 193 I C 0.415 176.541 176.117 0.014 0.000 1.131 193 I CA 0.721 61.998 61.300 -0.038 0.000 1.289 193 I CB -0.884 36.942 38.000 -0.289 0.000 1.446 193 I HN 0.719 8.866 8.210 -0.105 0.000 0.524 194 V N 3.806 123.762 119.914 0.069 0.000 2.951 194 V HA -0.059 nan 4.120 nan 0.000 0.255 194 V C -0.488 175.655 176.094 0.082 0.000 1.088 194 V CA 0.967 63.307 62.300 0.067 0.000 1.109 194 V CB -0.165 31.702 31.823 0.074 0.000 0.724 194 V HN 0.516 8.765 8.190 0.100 0.000 0.471 195 N N -0.318 118.459 118.700 0.127 0.000 2.405 195 N HA 0.401 nan 4.740 nan 0.000 0.274 195 N C -2.872 172.741 175.510 0.171 0.000 1.170 195 N CA -0.102 53.042 53.050 0.157 0.000 0.848 195 N CB 3.794 42.424 38.487 0.238 0.000 1.629 195 N HN -0.666 7.780 8.380 0.150 0.025 0.481 196 S N 1.027 116.717 115.700 -0.016 0.000 2.596 196 S HA 0.891 nan 4.470 nan 0.000 0.270 196 S C -1.529 172.576 174.600 -0.825 0.000 1.155 196 S CA -1.759 56.252 58.200 -0.314 0.000 0.827 196 S CB 3.992 67.232 63.200 0.067 0.000 1.130 196 S HN 0.222 8.513 8.310 -0.032 0.000 0.467 197 G N -2.640 105.353 108.800 -1.345 0.000 2.341 197 G HA2 0.134 nan 3.960 nan 0.000 0.299 197 G HA3 0.134 nan 3.960 nan 0.000 0.299 197 G C -3.533 170.971 174.900 -0.659 0.000 1.274 197 G CA 0.645 45.191 45.100 -0.923 0.000 0.853 197 G HN -0.307 7.170 8.290 -1.354 0.000 0.493 198 K N -2.212 118.065 120.400 -0.205 0.000 2.340 198 K HA 0.936 nan 4.320 nan 0.000 0.244 198 K C -1.370 175.308 176.600 0.130 0.000 0.973 198 K CA -1.447 54.811 56.287 -0.049 0.000 0.828 198 K CB 3.264 35.726 32.500 -0.064 0.000 1.226 198 K HN 0.120 8.308 8.250 -0.102 0.000 0.437 199 I N 2.203 122.837 120.570 0.106 0.000 2.466 199 I HA 0.116 nan 4.170 nan 0.000 0.289 199 I C -1.395 174.746 176.117 0.041 0.000 1.026 199 I CA -0.808 60.548 61.300 0.094 0.000 1.078 199 I CB 3.108 41.165 38.000 0.095 0.000 1.249 199 I HN 0.426 8.670 8.210 0.056 0.000 0.429 200 D N 6.229 126.647 120.400 0.029 0.000 2.372 200 D HA 0.059 nan 4.640 nan 0.000 0.243 200 D C -0.574 175.742 176.300 0.026 0.000 1.121 200 D CA 0.481 54.491 54.000 0.018 0.000 0.898 200 D CB 0.712 41.519 40.800 0.012 0.000 1.202 200 D HN 0.146 8.535 8.370 0.032 0.000 0.428 201 V N 1.754 121.684 119.914 0.027 0.000 2.328 201 V HA 0.098 nan 4.120 nan 0.000 0.278 201 V C 0.157 176.279 176.094 0.048 0.000 1.021 201 V CA -0.461 61.873 62.300 0.058 0.000 0.838 201 V CB 0.243 32.098 31.823 0.054 0.000 0.999 201 V HN 0.463 8.661 8.190 0.013 0.000 0.447 202 K N 4.462 124.891 120.400 0.047 0.000 2.057 202 K HA -0.101 nan 4.320 nan 0.000 0.207 202 K C -0.115 176.512 176.600 0.044 0.000 1.049 202 K CA 1.339 57.647 56.287 0.035 0.000 0.931 202 K CB 0.303 32.817 32.500 0.024 0.000 0.714 202 K HN 0.436 8.716 8.250 0.050 0.000 0.440 203 T N 0.767 115.365 114.554 0.072 0.000 2.881 203 T HA 0.277 nan 4.350 nan 0.000 0.291 203 T C -2.589 172.190 174.700 0.131 0.000 0.990 203 T CA -2.184 59.964 62.100 0.079 0.000 0.976 203 T CB 1.818 70.729 68.868 0.072 0.000 0.970 203 T HN -0.324 7.973 8.240 0.094 0.000 0.438 204 P HA 0.018 nan 4.420 nan 0.000 0.266 204 P C -1.949 175.430 177.300 0.131 0.000 1.193 204 P CA -0.054 63.062 63.100 0.027 0.000 0.770 204 P CB 0.265 31.954 31.700 -0.019 0.000 0.836 205 F N -1.643 118.306 119.950 -0.002 0.000 2.588 205 F HA 0.375 nan 4.527 nan 0.000 0.310 205 F C -1.773 174.035 175.800 0.013 0.000 1.082 205 F CA -1.667 56.333 58.000 -0.000 0.000 0.929 205 F CB 1.945 40.935 39.000 -0.016 0.000 1.254 205 F HN -0.509 7.473 8.300 -0.531 0.000 0.455 206 V N 1.459 121.475 119.914 0.169 0.000 2.614 206 V HA 0.254 nan 4.120 nan 0.000 0.291 206 V C -0.099 176.060 176.094 0.108 0.000 1.049 206 V CA 0.442 62.785 62.300 0.071 0.000 1.038 206 V CB -0.386 31.471 31.823 0.056 0.000 0.980 206 V HN 0.197 8.520 8.190 0.222 0.000 0.481 207 V N 8.268 128.203 119.914 0.034 0.000 2.328 207 V HA 0.107 nan 4.120 nan 0.000 0.278 207 V C -0.924 175.134 176.094 -0.059 0.000 1.021 207 V CA -1.297 61.037 62.300 0.056 0.000 0.838 207 V CB 0.750 32.655 31.823 0.137 0.000 0.999 207 V HN 0.595 8.768 8.190 -0.027 0.000 0.447 208 E N 7.079 127.262 120.200 -0.029 0.000 2.417 208 E HA -0.061 nan 4.350 nan 0.000 0.261 208 E C -0.174 176.338 176.600 -0.147 0.000 1.000 208 E CA 0.041 56.397 56.400 -0.075 0.000 0.919 208 E CB 0.021 29.707 29.700 -0.024 0.000 0.955 208 E HN 0.158 8.530 8.360 0.019 0.000 0.455 209 V N -0.760 118.997 119.914 -0.261 0.000 2.876 209 V HA 0.653 nan 4.120 nan 0.000 0.312 209 V C -1.283 174.664 176.094 -0.245 0.000 1.085 209 V CA -3.663 58.371 62.300 -0.444 0.000 0.945 209 V CB 0.687 31.922 31.823 -0.980 0.000 1.017 209 V HN -0.343 7.716 8.190 -0.219 0.000 0.428 210 P HA -0.215 nan 4.420 nan 0.000 0.205 210 P C -0.766 176.547 177.300 0.023 0.000 1.046 210 P CA 1.151 64.219 63.100 -0.054 0.000 0.968 210 P CB 0.103 31.789 31.700 -0.024 0.000 0.753 211 D N -0.414 120.028 120.400 0.071 0.000 2.249 211 D HA 0.150 nan 4.640 nan 0.000 0.246 211 D C -0.949 175.478 176.300 0.212 0.000 1.114 211 D CA -0.186 53.874 54.000 0.100 0.000 0.854 211 D CB 0.243 41.088 40.800 0.075 0.000 1.132 211 D HN -0.059 8.358 8.370 0.078 0.000 0.461 212 W N 0.000 121.273 121.300 -0.045 0.000 2.388 212 W HA 0.000 nan 4.660 nan 0.000 0.303 212 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 212 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 212 W HN 0.000 8.263 8.180 0.139 0.000 0.535