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_A 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 0.000 176.623 176.600 0.038 0.000 0.988 31 K CA 0.000 56.306 56.287 0.033 0.000 0.838 31 K CB 0.000 32.517 32.500 0.028 0.000 1.064 32 R N 2.748 123.269 120.500 0.034 0.000 2.437 32 R HA 0.472 nan 4.340 nan 0.000 0.310 32 R C -1.716 174.571 176.300 -0.021 0.000 0.955 32 R CA -1.057 55.082 56.100 0.065 0.000 0.851 32 R CB 1.653 32.020 30.300 0.113 0.000 1.161 32 R HN -0.243 8.295 8.270 0.019 -0.257 0.446 33 G N 0.182 108.907 108.800 -0.124 0.000 2.322 33 G HA2 0.205 nan 3.960 nan 0.000 0.295 33 G HA3 0.205 nan 3.960 nan 0.000 0.295 33 G C -3.471 170.977 174.900 -0.755 0.000 1.369 33 G CA -0.035 44.714 45.100 -0.585 0.000 0.821 33 G HN -0.267 8.021 8.290 -0.004 0.000 0.536 34 P HA 0.134 nan 4.420 nan 0.000 0.274 34 P C -1.127 176.060 177.300 -0.189 0.000 1.231 34 P CA -0.252 62.476 63.100 -0.620 0.000 0.790 34 P CB 1.326 32.394 31.700 -1.053 0.000 0.951 35 S N -1.140 114.576 115.700 0.026 0.000 2.541 35 S HA 0.451 nan 4.470 nan 0.000 0.283 35 S C -0.400 174.219 174.600 0.031 0.000 1.196 35 S CA -0.795 57.414 58.200 0.016 0.000 1.062 35 S CB 1.485 64.683 63.200 -0.003 0.000 1.009 35 S HN -0.044 8.301 8.310 0.059 0.000 0.502 36 V N 4.447 124.149 119.914 -0.352 0.000 2.470 36 V HA -0.034 nan 4.120 nan 0.000 0.276 36 V C 0.402 176.240 176.094 -0.428 0.000 1.040 36 V CA 0.663 62.587 62.300 -0.627 0.000 1.008 36 V CB -0.366 30.744 31.823 -1.188 0.000 0.990 36 V HN 0.735 8.602 8.190 -0.537 0.000 0.477 37 T N 3.984 118.384 114.554 -0.257 0.000 2.990 37 T HA 0.203 nan 4.350 nan 0.000 0.250 37 T C -0.249 174.390 174.700 -0.102 0.000 1.041 37 T CA 0.058 62.080 62.100 -0.130 0.000 1.010 37 T CB 1.171 70.003 68.868 -0.060 0.000 1.003 37 T HN 0.675 8.756 8.240 -0.266 0.000 0.499 38 D N 1.142 121.455 120.400 -0.144 0.000 2.602 38 D HA 0.399 nan 4.640 nan 0.000 0.236 38 D C -2.510 173.721 176.300 -0.114 0.000 1.209 38 D CA 0.298 54.243 54.000 -0.091 0.000 0.831 38 D CB 4.136 44.897 40.800 -0.065 0.000 1.478 38 D HN -0.735 7.500 8.370 -0.225 0.000 0.438 39 K N -1.356 119.007 120.400 -0.061 0.000 2.435 39 K HA 0.908 nan 4.320 nan 0.000 0.251 39 K C -1.762 174.809 176.600 -0.049 0.000 0.954 39 K CA -1.219 55.031 56.287 -0.061 0.000 0.820 39 K CB 4.326 36.821 32.500 -0.009 0.000 1.292 39 K HN -0.233 7.996 8.250 -0.034 0.000 0.436 40 V N 0.780 120.638 119.914 -0.093 0.000 2.789 40 V HA 0.784 nan 4.120 nan 0.000 0.311 40 V C -1.789 174.167 176.094 -0.229 0.000 1.073 40 V CA -1.486 60.691 62.300 -0.205 0.000 0.921 40 V CB 3.676 35.350 31.823 -0.247 0.000 1.009 40 V HN 0.393 8.516 8.190 -0.112 0.000 0.426 41 F N 2.877 122.665 119.950 -0.270 0.000 2.507 41 F HA 1.048 nan 4.527 nan 0.000 0.327 41 F C -2.252 173.462 175.800 -0.144 0.000 1.068 41 F CA -3.670 54.210 58.000 -0.200 0.000 0.965 41 F CB 2.782 41.745 39.000 -0.063 0.000 1.192 41 F HN 0.379 8.385 8.300 -0.490 0.000 0.476 42 F N -0.647 119.448 119.950 0.242 0.000 2.536 42 F HA 0.395 nan 4.527 nan 0.000 0.322 42 F C -1.455 174.491 175.800 0.245 0.000 1.144 42 F CA -2.435 55.667 58.000 0.170 0.000 0.924 42 F CB 2.533 41.621 39.000 0.147 0.000 1.181 42 F HN 0.674 9.170 8.300 0.327 0.000 0.438 43 D N 4.720 125.378 120.400 0.430 0.000 2.232 43 D HA 0.529 nan 4.640 nan 0.000 0.242 43 D C -1.502 174.929 176.300 0.219 0.000 1.093 43 D CA 0.216 54.384 54.000 0.280 0.000 0.845 43 D CB 1.673 42.619 40.800 0.243 0.000 1.124 43 D HN 0.600 9.227 8.370 0.430 0.000 0.467 44 V N 3.352 123.377 119.914 0.185 0.000 2.555 44 V HA 0.624 nan 4.120 nan 0.000 0.302 44 V C -1.756 174.409 176.094 0.119 0.000 1.038 44 V CA -1.702 60.699 62.300 0.168 0.000 0.887 44 V CB 3.009 34.950 31.823 0.196 0.000 0.991 44 V HN 0.633 8.922 8.190 0.165 0.000 0.434 45 R N 5.429 125.994 120.500 0.108 0.000 2.621 45 R HA 0.851 nan 4.340 nan 0.000 0.292 45 R C -2.142 174.209 176.300 0.084 0.000 0.969 45 R CA -1.579 54.570 56.100 0.082 0.000 0.887 45 R CB 4.014 34.355 30.300 0.070 0.000 1.180 45 R HN 0.824 9.165 8.270 0.119 0.000 0.450 46 I N 6.450 127.062 120.570 0.070 0.000 2.359 46 I HA 0.440 nan 4.170 nan 0.000 0.284 46 I C -0.330 175.819 176.117 0.053 0.000 1.018 46 I CA -0.780 60.559 61.300 0.066 0.000 1.173 46 I CB 0.124 38.159 38.000 0.057 0.000 1.326 46 I HN 0.712 8.959 8.210 0.061 0.000 0.462 47 G N 9.915 118.746 108.800 0.052 0.000 2.557 47 G HA2 -0.455 nan 3.960 nan 0.000 0.292 47 G HA3 -0.455 nan 3.960 nan 0.000 0.292 47 G C -1.235 173.689 174.900 0.041 0.000 1.162 47 G CA 1.552 46.678 45.100 0.043 0.000 0.964 47 G HN 0.874 9.199 8.290 0.058 0.000 0.541 48 D N 3.588 124.009 120.400 0.036 0.000 2.650 48 D HA 0.157 nan 4.640 nan 0.000 0.265 48 D C -0.954 175.366 176.300 0.033 0.000 1.339 48 D CA -1.232 52.788 54.000 0.034 0.000 0.816 48 D CB -0.549 40.268 40.800 0.028 0.000 1.091 48 D HN 0.209 8.599 8.370 0.033 0.000 0.483 49 K N 0.504 120.926 120.400 0.037 0.000 2.307 49 K HA 0.265 nan 4.320 nan 0.000 0.263 49 K C -1.336 175.289 176.600 0.042 0.000 0.973 49 K CA -1.357 54.951 56.287 0.035 0.000 0.846 49 K CB 1.335 33.855 32.500 0.032 0.000 1.100 49 K HN -0.734 7.473 8.250 0.040 0.067 0.438 50 D N 6.521 126.946 120.400 0.041 0.000 2.346 50 D HA -0.019 nan 4.640 nan 0.000 0.260 50 D C 0.551 176.878 176.300 0.046 0.000 1.252 50 D CA 1.749 55.778 54.000 0.048 0.000 0.895 50 D CB -0.154 40.672 40.800 0.043 0.000 1.097 50 D HN 0.428 8.819 8.370 0.036 0.000 0.489 51 V N -0.922 119.024 119.914 0.055 0.000 3.590 51 V HA 0.457 nan 4.120 nan 0.000 0.265 51 V C 0.064 176.188 176.094 0.050 0.000 1.239 51 V CA -1.338 60.991 62.300 0.049 0.000 1.117 51 V CB 0.167 32.019 31.823 0.049 0.000 0.818 51 V HN 0.289 8.519 8.190 0.066 0.000 0.451 52 G N 0.976 109.813 108.800 0.062 0.000 2.334 52 G HA2 -0.107 nan 3.960 nan 0.000 0.315 52 G HA3 -0.107 nan 3.960 nan 0.000 0.315 52 G C -2.902 172.051 174.900 0.088 0.000 1.284 52 G CA -0.609 44.525 45.100 0.058 0.000 0.985 52 G HN -0.774 7.561 8.290 0.074 0.000 0.504 53 R N 0.231 120.777 120.500 0.076 0.000 2.460 53 R HA 0.713 nan 4.340 nan 0.000 0.303 53 R C -0.623 175.743 176.300 0.110 0.000 0.968 53 R CA -1.037 55.131 56.100 0.113 0.000 0.889 53 R CB 1.711 32.046 30.300 0.058 0.000 1.123 53 R HN 0.143 8.441 8.270 0.047 0.000 0.455 54 I N 6.964 127.636 120.570 0.170 0.000 2.336 54 I HA 0.167 nan 4.170 nan 0.000 0.292 54 I C -1.625 174.537 176.117 0.075 0.000 0.991 54 I CA -0.409 60.967 61.300 0.127 0.000 1.227 54 I CB 1.741 39.873 38.000 0.221 0.000 1.366 54 I HN 0.716 9.079 8.210 0.255 0.000 0.466 55 V N 7.667 127.587 119.914 0.010 0.000 2.417 55 V HA 0.673 nan 4.120 nan 0.000 0.291 55 V C -1.352 174.686 176.094 -0.094 0.000 1.024 55 V CA -1.330 60.955 62.300 -0.026 0.000 0.861 55 V CB 1.506 33.325 31.823 -0.006 0.000 0.985 55 V HN 0.651 8.842 8.190 0.001 0.000 0.436 56 I N 5.776 126.254 120.570 -0.152 0.000 2.406 56 I HA 0.595 nan 4.170 nan 0.000 0.290 56 I C -0.934 175.039 176.117 -0.240 0.000 0.999 56 I CA -1.510 59.660 61.300 -0.217 0.000 1.124 56 I CB 2.959 40.819 38.000 -0.233 0.000 1.289 56 I HN 0.967 9.084 8.210 -0.155 0.000 0.441 57 G N 5.512 114.111 108.800 -0.335 0.000 2.372 57 G HA2 0.618 nan 3.960 nan 0.000 0.283 57 G HA3 0.618 nan 3.960 nan 0.000 0.283 57 G C -2.325 172.159 174.900 -0.693 0.000 1.177 57 G CA -1.226 43.607 45.100 -0.445 0.000 0.842 57 G HN 0.786 8.861 8.290 -0.358 0.000 0.503 58 L N 2.425 123.274 121.223 -0.622 0.000 2.346 58 L HA 0.694 nan 4.340 nan 0.000 0.274 58 L C -1.161 175.323 176.870 -0.642 0.000 1.007 58 L CA -1.414 53.084 54.840 -0.569 0.000 0.818 58 L CB 3.509 45.452 42.059 -0.193 0.000 1.284 58 L HN 0.602 8.545 8.230 -0.479 0.000 0.424 59 F N 1.370 121.289 119.950 -0.052 0.000 2.467 59 F HA 0.318 nan 4.527 nan 0.000 0.349 59 F C 0.841 176.651 175.800 0.016 0.000 1.182 59 F CA -1.443 56.533 58.000 -0.040 0.000 1.279 59 F CB -1.941 37.050 39.000 -0.015 0.000 1.626 59 F HN 0.457 8.613 8.300 -0.240 0.000 0.596 60 G N 2.458 111.301 108.800 0.073 0.000 2.443 60 G HA2 -0.279 nan 3.960 nan 0.000 0.219 60 G HA3 -0.279 nan 3.960 nan 0.000 0.219 60 G C -0.275 174.678 174.900 0.089 0.000 1.131 60 G CA 1.098 46.237 45.100 0.064 0.000 0.775 60 G HN -0.137 8.149 8.290 -0.008 0.000 0.547 61 N N -1.633 117.134 118.700 0.111 0.000 2.354 61 N HA 0.002 nan 4.740 nan 0.000 0.179 61 N C 0.760 176.351 175.510 0.135 0.000 1.021 61 N CA 1.151 54.267 53.050 0.109 0.000 0.887 61 N CB -0.343 38.211 38.487 0.113 0.000 0.974 61 N HN 0.022 8.447 8.380 0.126 0.030 0.437 62 V N -2.460 117.565 119.914 0.185 0.000 2.426 62 V HA 0.022 nan 4.120 nan 0.000 0.242 62 V C 0.490 176.679 176.094 0.158 0.000 1.036 62 V CA 2.140 64.561 62.300 0.203 0.000 1.044 62 V CB 1.147 33.134 31.823 0.273 0.000 0.688 62 V HN -0.735 7.552 8.190 0.212 0.031 0.462 63 V N -6.999 113.015 119.914 0.167 0.000 2.320 63 V HA 0.621 nan 4.120 nan 0.000 0.257 63 V C -1.695 174.464 176.094 0.108 0.000 0.996 63 V CA -3.674 58.707 62.300 0.135 0.000 0.928 63 V CB -1.554 30.376 31.823 0.177 0.000 1.169 63 V HN -0.323 7.985 8.190 0.196 0.000 0.475 64 P HA -0.140 nan 4.420 nan 0.000 0.216 64 P C 1.393 178.719 177.300 0.043 0.000 1.153 64 P CA 2.611 65.743 63.100 0.053 0.000 0.848 64 P CB 0.166 31.889 31.700 0.037 0.000 0.787 65 K N -2.505 117.911 120.400 0.026 0.000 2.097 65 K HA -0.144 nan 4.320 nan 0.000 0.205 65 K C 3.009 179.636 176.600 0.045 0.000 1.050 65 K CA 2.597 58.884 56.287 0.000 0.000 0.938 65 K CB -0.550 31.849 32.500 -0.167 0.000 0.718 65 K HN -0.128 8.593 8.250 0.025 -0.456 0.442 66 T N 3.644 118.261 114.554 0.105 0.000 2.857 66 T HA -0.137 nan 4.350 nan 0.000 0.266 66 T C 2.091 176.754 174.700 -0.061 0.000 1.048 66 T CA 4.638 66.814 62.100 0.126 0.000 1.139 66 T CB -0.228 68.718 68.868 0.130 0.000 0.874 66 T HN -0.091 8.519 8.240 0.109 -0.304 0.455 67 V N 2.256 122.167 119.914 -0.006 0.000 2.358 67 V HA -0.394 nan 4.120 nan 0.000 0.246 67 V C 1.363 177.471 176.094 0.023 0.000 1.047 67 V CA 4.569 66.875 62.300 0.011 0.000 1.035 67 V CB -0.695 31.160 31.823 0.054 0.000 0.658 67 V HN 0.032 8.251 8.190 0.048 0.000 0.452 68 E N -0.710 119.496 120.200 0.010 0.000 2.110 68 E HA -0.482 nan 4.350 nan 0.000 0.193 68 E C 1.996 178.538 176.600 -0.097 0.000 0.988 68 E CA 3.545 59.931 56.400 -0.024 0.000 0.804 68 E CB -0.179 29.527 29.700 0.009 0.000 0.745 68 E HN 0.184 8.560 8.360 0.027 0.000 0.458 69 N N -0.036 118.593 118.700 -0.119 0.000 2.058 69 N HA -0.303 nan 4.740 nan 0.000 0.191 69 N C 1.649 177.115 175.510 -0.074 0.000 1.037 69 N CA 3.266 56.188 53.050 -0.212 0.000 0.848 69 N CB -0.064 38.304 38.487 -0.198 0.000 1.021 69 N HN -0.555 7.784 8.380 -0.053 0.009 0.422 70 F N 0.137 120.002 119.950 -0.142 0.000 2.134 70 F HA -0.314 nan 4.527 nan 0.000 0.299 70 F C 1.885 177.653 175.800 -0.054 0.000 1.097 70 F CA 3.873 61.848 58.000 -0.042 0.000 1.264 70 F CB 0.271 39.200 39.000 -0.119 0.000 1.001 70 F HN -0.536 7.831 8.300 0.111 0.000 0.479 71 V N -0.878 119.069 119.914 0.054 0.000 2.295 71 V HA -0.572 nan 4.120 nan 0.000 0.246 71 V C 1.708 177.685 176.094 -0.195 0.000 1.049 71 V CA 4.439 66.695 62.300 -0.073 0.000 1.024 71 V CB -1.275 30.523 31.823 -0.042 0.000 0.648 71 V HN 0.157 8.411 8.190 0.107 0.000 0.447 72 A N -0.755 121.934 122.820 -0.218 0.000 1.908 72 A HA -0.342 nan 4.320 nan 0.000 0.218 72 A C 2.044 179.375 177.584 -0.422 0.000 1.181 72 A CA 3.400 55.257 52.037 -0.301 0.000 0.627 72 A CB -0.755 18.053 19.000 -0.320 0.000 0.818 72 A HN -0.111 7.934 8.150 -0.175 0.000 0.445 73 L N -2.841 118.084 121.223 -0.496 0.000 2.141 73 L HA -0.347 nan 4.340 nan 0.000 0.209 73 L C 2.350 178.814 176.870 -0.677 0.000 1.094 73 L CA 2.692 57.071 54.840 -0.768 0.000 0.763 73 L CB -0.389 41.024 42.059 -1.077 0.000 0.908 73 L HN 0.140 8.130 8.230 -0.401 0.000 0.437 74 A N -1.167 121.407 122.820 -0.410 0.000 1.968 74 A HA -0.194 nan 4.320 nan 0.000 0.217 74 A C 1.750 179.173 177.584 -0.268 0.000 1.169 74 A CA 3.373 55.288 52.037 -0.204 0.000 0.638 74 A CB -0.607 18.232 19.000 -0.268 0.000 0.812 74 A HN 0.113 7.940 8.150 -0.400 0.084 0.446 75 T N -5.201 109.180 114.554 -0.288 0.000 3.014 75 T HA -0.088 nan 4.350 nan 0.000 0.263 75 T C 1.719 176.272 174.700 -0.245 0.000 1.078 75 T CA 1.358 63.311 62.100 -0.246 0.000 1.135 75 T CB 0.306 69.050 68.868 -0.207 0.000 0.895 75 T HN -0.044 8.017 8.240 -0.297 0.000 0.480 76 G N 3.768 112.373 108.800 -0.326 0.000 2.147 76 G HA2 -0.373 nan 3.960 nan 0.000 0.244 76 G HA3 -0.373 nan 3.960 nan 0.000 0.244 76 G C 0.413 175.113 174.900 -0.333 0.000 1.005 76 G CA 0.272 45.158 45.100 -0.357 0.000 0.713 76 G HN 0.116 8.160 8.290 -0.376 0.020 0.515 77 E N -0.595 119.415 120.200 -0.317 0.000 2.478 77 E HA -0.139 nan 4.350 nan 0.000 0.198 77 E C 0.594 177.028 176.600 -0.277 0.000 1.046 77 E CA 1.653 57.903 56.400 -0.250 0.000 0.870 77 E CB -0.326 29.251 29.700 -0.205 0.000 0.818 77 E HN -0.370 7.771 8.360 -0.332 0.019 0.527 78 K N -3.022 117.120 120.400 -0.430 0.000 2.372 78 K HA 0.106 nan 4.320 nan 0.000 0.200 78 K C 0.272 176.654 176.600 -0.364 0.000 1.022 78 K CA -1.253 54.783 56.287 -0.418 0.000 1.125 78 K CB -0.394 31.737 32.500 -0.614 0.000 0.855 78 K HN -0.230 7.636 8.250 -0.563 0.047 0.524 79 G N -0.746 107.862 108.800 -0.319 0.000 2.175 79 G HA2 -0.332 nan 3.960 nan 0.000 0.244 79 G HA3 -0.332 nan 3.960 nan 0.000 0.244 79 G C -1.398 173.468 174.900 -0.056 0.000 0.982 79 G CA 0.761 45.785 45.100 -0.127 0.000 0.641 79 G HN 0.025 7.931 8.290 -0.342 0.179 0.527 80 Y N -4.800 115.368 120.300 -0.221 0.000 2.655 80 Y HA 0.447 nan 4.550 nan 0.000 0.336 80 Y C -2.055 173.496 175.900 -0.582 0.000 1.154 80 Y CA -3.286 54.624 58.100 -0.317 0.000 1.055 80 Y CB 1.626 39.948 38.460 -0.229 0.000 1.295 80 Y HN -0.779 6.944 8.280 -0.838 0.054 0.465 81 G N -2.270 106.081 108.800 -0.749 0.000 2.368 81 G HA2 -0.162 nan 3.960 nan 0.000 0.269 81 G HA3 -0.162 nan 3.960 nan 0.000 0.269 81 G C -1.455 173.057 174.900 -0.646 0.000 1.291 81 G CA 0.074 44.570 45.100 -1.007 0.000 0.903 81 G HN -0.457 7.490 8.290 -0.572 0.000 0.483 82 Y N -1.583 118.524 120.300 -0.322 0.000 2.439 82 Y HA -0.156 nan 4.550 nan 0.000 0.292 82 Y C 0.573 176.376 175.900 -0.161 0.000 1.130 82 Y CA 0.481 58.471 58.100 -0.183 0.000 1.254 82 Y CB 0.733 39.069 38.460 -0.206 0.000 1.000 82 Y HN -0.072 7.876 8.280 -0.553 0.000 0.554 83 K N -0.047 120.346 120.400 -0.011 0.000 2.484 83 K HA -0.394 nan 4.320 nan 0.000 0.280 83 K C 0.731 177.332 176.600 0.002 0.000 1.013 83 K CA 1.836 58.115 56.287 -0.013 0.000 1.029 83 K CB -0.195 32.288 32.500 -0.029 0.000 0.902 83 K HN -0.425 7.782 8.250 -0.072 0.000 0.481 84 G N 6.119 114.921 108.800 0.003 0.000 2.199 84 G HA2 -0.398 nan 3.960 nan 0.000 0.254 84 G HA3 -0.398 nan 3.960 nan 0.000 0.254 84 G C -0.303 174.605 174.900 0.014 0.000 0.982 84 G CA 0.343 45.452 45.100 0.014 0.000 0.632 84 G HN 0.972 9.260 8.290 -0.005 0.000 0.529 85 S N 0.918 116.621 115.700 0.005 0.000 2.632 85 S HA 0.337 nan 4.470 nan 0.000 0.267 85 S C -0.753 173.776 174.600 -0.119 0.000 1.276 85 S CA 0.182 58.380 58.200 -0.004 0.000 0.998 85 S CB 1.678 64.927 63.200 0.082 0.000 0.953 85 S HN -0.219 8.024 8.310 -0.002 0.065 0.547 86 I N -6.749 113.748 120.570 -0.122 0.000 3.023 86 I HA 0.825 nan 4.170 nan 0.000 0.312 86 I C -1.114 174.837 176.117 -0.276 0.000 1.056 86 I CA -2.099 59.122 61.300 -0.132 0.000 1.033 86 I CB 3.225 41.231 38.000 0.010 0.000 1.233 86 I HN -0.158 8.012 8.210 -0.067 0.000 0.462 87 F N 0.805 120.744 119.950 -0.018 0.000 2.404 87 F HA 0.064 nan 4.527 nan 0.000 0.359 87 F C 0.192 175.966 175.800 -0.044 0.000 1.134 87 F CA 0.244 58.198 58.000 -0.077 0.000 1.160 87 F CB -0.162 38.790 39.000 -0.080 0.000 1.186 87 F HN -0.094 8.314 8.300 0.180 0.000 0.526 88 H N 2.612 121.716 119.070 0.056 0.000 2.562 88 H HA 0.104 nan 4.556 nan 0.000 0.267 88 H C -0.702 174.662 175.328 0.060 0.000 0.959 88 H CA 0.238 56.311 56.048 0.042 0.000 1.204 88 H CB 1.400 31.160 29.762 -0.003 0.000 1.430 88 H HN 0.115 8.301 8.280 -0.157 0.000 0.545 89 R N -0.034 120.286 120.500 -0.301 0.000 2.502 89 R HA 0.206 nan 4.340 nan 0.000 0.298 89 R C -2.703 173.536 176.300 -0.102 0.000 1.018 89 R CA -0.435 55.574 56.100 -0.152 0.000 0.899 89 R CB 2.717 32.875 30.300 -0.236 0.000 1.181 89 R HN -0.869 7.173 8.270 -0.380 0.000 0.444 90 V N 7.944 127.844 119.914 -0.023 0.000 2.482 90 V HA 0.655 nan 4.120 nan 0.000 0.295 90 V C -2.019 174.090 176.094 0.024 0.000 1.026 90 V CA -0.546 61.743 62.300 -0.018 0.000 0.856 90 V CB 2.494 34.316 31.823 -0.002 0.000 1.001 90 V HN 0.728 8.925 8.190 0.011 0.000 0.424 91 I N 6.173 126.770 120.570 0.045 0.000 2.439 91 I HA 0.320 nan 4.170 nan 0.000 0.283 91 I C -1.301 174.906 176.117 0.150 0.000 1.023 91 I CA -1.318 60.061 61.300 0.132 0.000 1.100 91 I CB 3.533 41.704 38.000 0.284 0.000 1.238 91 I HN 0.504 8.713 8.210 -0.003 0.000 0.445 92 K N 7.598 128.067 120.400 0.115 0.000 2.530 92 K HA -0.405 nan 4.320 nan 0.000 0.280 92 K C -0.302 176.391 176.600 0.154 0.000 1.004 92 K CA 1.947 58.300 56.287 0.110 0.000 1.071 92 K CB -0.024 32.521 32.500 0.075 0.000 0.876 92 K HN 0.544 8.849 8.250 0.091 0.000 0.487 93 D N 2.474 122.970 120.400 0.159 0.000 3.059 93 D HA -0.421 nan 4.640 nan 0.000 0.220 93 D C -1.519 174.958 176.300 0.295 0.000 1.169 93 D CA 1.978 56.090 54.000 0.187 0.000 0.902 93 D CB -1.729 39.156 40.800 0.141 0.000 1.116 93 D HN 0.604 9.422 8.370 0.142 -0.363 0.417 94 F N -3.419 116.591 119.950 0.101 0.000 2.102 94 F HA 0.330 nan 4.527 nan 0.000 0.245 94 F C -2.411 173.449 175.800 0.100 0.000 1.049 94 F CA 0.684 58.756 58.000 0.120 0.000 1.227 94 F CB 3.178 42.242 39.000 0.106 0.000 1.527 94 F HN -0.291 8.123 8.300 0.275 0.051 0.624 95 M N -6.333 113.110 119.600 -0.262 0.000 2.956 95 M HA 0.512 nan 4.480 nan 0.000 0.272 95 M C -2.922 173.252 176.300 -0.210 0.000 1.132 95 M CA -0.604 54.510 55.300 -0.309 0.000 0.805 95 M CB 3.314 35.541 32.600 -0.620 0.000 1.639 95 M HN -0.286 7.943 8.290 -0.103 0.000 0.520 96 I N -6.059 114.434 120.570 -0.129 0.000 2.530 96 I HA 0.856 nan 4.170 nan 0.000 0.297 96 I C -2.320 173.777 176.117 -0.034 0.000 1.011 96 I CA -2.145 59.081 61.300 -0.124 0.000 1.107 96 I CB 2.989 40.833 38.000 -0.260 0.000 1.285 96 I HN 0.087 8.256 8.210 -0.068 0.000 0.436 97 Q N 4.250 124.018 119.800 -0.053 0.000 2.356 97 Q HA 0.795 nan 4.340 nan 0.000 0.270 97 Q C -1.678 174.181 176.000 -0.235 0.000 1.058 97 Q CA -1.770 53.940 55.803 -0.157 0.000 0.802 97 Q CB 4.544 33.110 28.738 -0.286 0.000 1.303 97 Q HN 0.595 8.820 8.270 -0.075 0.000 0.444 98 G N 0.894 109.390 108.800 -0.507 0.000 2.911 98 G HA2 0.706 nan 3.960 nan 0.000 0.299 98 G HA3 0.706 nan 3.960 nan 0.000 0.299 98 G C -1.984 172.597 174.900 -0.531 0.000 1.283 98 G CA -0.718 44.020 45.100 -0.604 0.000 0.805 98 G HN 0.492 8.336 8.290 -0.743 0.000 0.548 99 G N -2.504 106.139 108.800 -0.260 0.000 2.175 99 G HA2 -0.475 nan 3.960 nan 0.000 0.244 99 G HA3 -0.475 nan 3.960 nan 0.000 0.244 99 G C -1.443 173.672 174.900 0.357 0.000 0.982 99 G CA 0.244 45.508 45.100 0.274 0.000 0.641 99 G HN 0.193 8.267 8.290 -0.359 0.000 0.527 100 D N 1.360 121.842 120.400 0.136 0.000 2.483 100 D HA 0.127 nan 4.640 nan 0.000 0.220 100 D C -0.044 176.231 176.300 -0.041 0.000 1.173 100 D CA -1.694 52.284 54.000 -0.037 0.000 0.964 100 D CB -1.019 39.666 40.800 -0.193 0.000 1.046 100 D HN -0.087 8.305 8.370 0.113 0.046 0.517 101 F N -0.240 119.754 119.950 0.074 0.000 2.797 101 F HA 0.277 nan 4.527 nan 0.000 0.302 101 F C -0.323 175.481 175.800 0.007 0.000 1.130 101 F CA 0.005 58.032 58.000 0.045 0.000 1.387 101 F CB 0.067 39.113 39.000 0.076 0.000 1.107 101 F HN -0.662 7.458 8.300 -0.259 0.024 0.577 102 T N -4.122 110.118 114.554 -0.522 0.000 2.988 102 T HA 0.079 nan 4.350 nan 0.000 0.240 102 T C 0.637 175.231 174.700 -0.177 0.000 1.014 102 T CA 0.621 62.536 62.100 -0.309 0.000 1.155 102 T CB 0.746 69.374 68.868 -0.401 0.000 0.872 102 T HN -0.288 7.745 8.240 -0.614 -0.162 0.440 103 A N 0.460 123.164 122.820 -0.193 0.000 2.220 103 A HA 0.272 nan 4.320 nan 0.000 0.211 103 A C -0.456 177.046 177.584 -0.137 0.000 1.176 103 A CA -0.257 51.694 52.037 -0.143 0.000 0.834 103 A CB 0.872 19.784 19.000 -0.146 0.000 0.868 103 A HN -0.318 7.962 8.150 -0.246 -0.277 0.488 104 R N -3.761 116.646 120.500 -0.155 0.000 3.946 104 R HA -0.346 nan 4.340 nan 0.000 0.329 104 R C -0.653 175.533 176.300 -0.189 0.000 1.209 104 R CA 1.688 57.709 56.100 -0.133 0.000 0.909 104 R CB -1.648 28.617 30.300 -0.058 0.000 1.355 104 R HN -0.399 8.059 8.270 -0.179 -0.295 0.539 105 D N -5.523 114.699 120.400 -0.297 0.000 2.449 105 D HA 0.077 nan 4.640 nan 0.000 0.255 105 D C 0.490 176.486 176.300 -0.507 0.000 1.121 105 D CA -0.458 53.368 54.000 -0.290 0.000 0.830 105 D CB 1.569 42.272 40.800 -0.162 0.000 1.280 105 D HN -0.526 7.765 8.370 -0.287 -0.093 0.522 106 G N -0.747 107.669 108.800 -0.640 0.000 2.260 106 G HA2 -0.184 nan 3.960 nan 0.000 0.179 106 G HA3 -0.184 nan 3.960 nan 0.000 0.179 106 G C 0.574 175.375 174.900 -0.165 0.000 1.002 106 G CA 0.211 45.024 45.100 -0.479 0.000 0.677 106 G HN -0.004 8.290 8.290 -0.475 -0.288 0.486 107 T N -2.075 112.384 114.554 -0.158 0.000 3.057 107 T HA 0.205 nan 4.350 nan 0.000 0.254 107 T C 0.394 175.038 174.700 -0.093 0.000 1.094 107 T CA 0.120 62.166 62.100 -0.091 0.000 1.088 107 T CB 0.644 69.463 68.868 -0.082 0.000 0.934 107 T HN 0.002 8.516 8.240 -0.199 -0.392 0.497 108 G N 1.989 110.705 108.800 -0.140 0.000 3.310 108 G HA2 0.473 nan 3.960 nan 0.000 0.176 108 G HA3 0.473 nan 3.960 nan 0.000 0.176 108 G C -1.130 173.666 174.900 -0.173 0.000 1.307 108 G CA -1.285 43.719 45.100 -0.160 0.000 0.935 108 G HN -0.466 8.051 8.290 -0.180 -0.335 0.628 109 G N -0.329 108.265 108.800 -0.343 0.000 2.756 109 G HA2 -0.312 nan 3.960 nan 0.000 0.678 109 G HA3 -0.312 nan 3.960 nan 0.000 0.678 109 G C -1.956 172.783 174.900 -0.268 0.000 1.349 109 G CA -0.553 44.278 45.100 -0.449 0.000 0.847 109 G HN 0.031 8.133 8.290 -0.425 -0.067 0.548 110 M N -0.983 118.587 119.600 -0.051 0.000 2.523 110 M HA 0.125 nan 4.480 nan 0.000 0.287 110 M C -2.329 174.175 176.300 0.339 0.000 1.160 110 M CA -0.287 55.096 55.300 0.138 0.000 0.902 110 M CB 4.241 36.867 32.600 0.044 0.000 1.752 110 M HN -0.048 8.307 8.290 0.108 0.000 0.504 111 S N 0.728 116.603 115.700 0.292 0.000 2.713 111 S HA 0.561 nan 4.470 nan 0.000 0.283 111 S C 1.746 176.403 174.600 0.094 0.000 1.161 111 S CA -0.985 57.367 58.200 0.253 0.000 0.999 111 S CB 2.950 66.405 63.200 0.425 0.000 1.039 111 S HN 0.236 8.698 8.310 0.253 0.000 0.548 112 I N -5.115 115.337 120.570 -0.197 0.000 3.334 112 I HA -0.092 nan 4.170 nan 0.000 0.282 112 I C -0.261 175.638 176.117 -0.363 0.000 1.313 112 I CA 1.987 63.113 61.300 -0.291 0.000 1.396 112 I CB -0.319 37.369 38.000 -0.520 0.000 1.054 112 I HN 0.619 9.015 8.210 -0.308 -0.371 0.495 113 Y N -1.401 118.884 120.300 -0.024 0.000 2.485 113 Y HA 0.161 nan 4.550 nan 0.000 0.260 113 Y C -0.106 175.824 175.900 0.050 0.000 1.173 113 Y CA -1.528 56.557 58.100 -0.024 0.000 1.252 113 Y CB 0.192 38.590 38.460 -0.103 0.000 1.123 113 Y HN -0.503 7.589 8.280 -0.191 0.073 0.524 114 G N -1.123 107.782 108.800 0.175 0.000 2.371 114 G HA2 -0.180 nan 3.960 nan 0.000 0.663 114 G HA3 -0.180 nan 3.960 nan 0.000 0.663 114 G C -1.143 173.852 174.900 0.158 0.000 1.311 114 G CA -0.679 44.506 45.100 0.143 0.000 0.985 114 G HN -0.848 7.463 8.290 0.130 0.057 0.566 115 E N -1.250 119.015 120.200 0.109 0.000 2.130 115 E HA -0.248 nan 4.350 nan 0.000 0.196 115 E C -0.649 176.039 176.600 0.147 0.000 0.998 115 E CA 2.416 58.873 56.400 0.096 0.000 0.806 115 E CB 0.297 30.026 29.700 0.049 0.000 0.738 115 E HN 0.411 8.819 8.360 0.081 0.000 0.459 116 T N -9.414 105.247 114.554 0.179 0.000 2.883 116 T HA 0.510 nan 4.350 nan 0.000 0.296 116 T C -1.923 172.969 174.700 0.319 0.000 1.117 116 T CA -2.524 59.694 62.100 0.197 0.000 1.006 116 T CB 2.495 71.417 68.868 0.090 0.000 1.191 116 T HN -0.693 7.636 8.240 0.174 0.016 0.508 117 F N -4.126 115.895 119.950 0.117 0.000 2.626 117 F HA 0.590 nan 4.527 nan 0.000 0.311 117 F C -3.409 172.415 175.800 0.039 0.000 1.088 117 F CA -3.422 54.625 58.000 0.078 0.000 0.949 117 F CB 0.296 39.372 39.000 0.126 0.000 1.322 117 F HN 0.352 8.657 8.300 0.010 0.000 0.461 118 P HA -0.038 nan 4.420 nan 0.000 0.271 118 P C -1.600 175.637 177.300 -0.104 0.000 1.233 118 P CA -0.348 62.745 63.100 -0.011 0.000 0.789 118 P CB 0.574 32.291 31.700 0.028 0.000 0.951 119 D N 2.044 122.370 120.400 -0.123 0.000 2.358 119 D HA -0.105 nan 4.640 nan 0.000 0.258 119 D C -0.083 176.081 176.300 -0.227 0.000 1.223 119 D CA 1.042 54.907 54.000 -0.226 0.000 0.886 119 D CB 0.325 41.000 40.800 -0.208 0.000 1.120 119 D HN -0.023 8.700 8.370 -0.066 -0.393 0.482 120 E N 6.058 126.154 120.200 -0.172 0.000 2.031 120 E HA -0.348 nan 4.350 nan 0.000 0.193 120 E C -1.072 175.423 176.600 -0.176 0.000 0.994 120 E CA 2.304 58.648 56.400 -0.093 0.000 0.800 120 E CB 0.639 30.344 29.700 0.007 0.000 0.752 120 E HN 0.690 8.963 8.360 -0.145 0.000 0.447 121 N N -6.423 112.079 118.700 -0.329 0.000 3.355 121 N HA -0.066 nan 4.740 nan 0.000 0.238 121 N C -1.796 173.401 175.510 -0.522 0.000 1.466 121 N CA -0.365 52.500 53.050 -0.309 0.000 0.882 121 N CB 0.857 39.299 38.487 -0.076 0.000 1.406 121 N HN -0.627 7.511 8.380 -0.403 0.000 0.500 122 F N -3.061 116.918 119.950 0.049 0.000 2.831 122 F HA 0.300 nan 4.527 nan 0.000 0.355 122 F C 0.104 175.927 175.800 0.038 0.000 1.341 122 F CA -0.875 57.149 58.000 0.040 0.000 1.201 122 F CB 0.247 39.265 39.000 0.030 0.000 1.058 122 F HN 0.234 8.582 8.300 0.079 0.000 0.514 123 K N -0.128 120.364 120.400 0.154 0.000 2.103 123 K HA -0.101 nan 4.320 nan 0.000 0.204 123 K C -0.035 176.706 176.600 0.235 0.000 1.052 123 K CA 2.411 58.801 56.287 0.172 0.000 0.945 123 K CB 0.466 33.077 32.500 0.185 0.000 0.722 123 K HN -0.023 8.612 8.250 0.104 -0.322 0.443 124 L N -2.044 119.280 121.223 0.168 0.000 2.357 124 L HA 0.118 nan 4.340 nan 0.000 0.273 124 L C -0.741 175.972 176.870 -0.261 0.000 1.080 124 L CA -0.820 54.039 54.840 0.032 0.000 0.803 124 L CB 1.110 43.188 42.059 0.031 0.000 1.174 124 L HN -0.222 8.097 8.230 0.149 0.000 0.443 125 K N -1.094 118.825 120.400 -0.802 0.000 2.168 125 K HA 0.240 nan 4.320 nan 0.000 0.239 125 K C -0.539 175.376 176.600 -1.141 0.000 0.999 125 K CA -1.699 54.058 56.287 -0.882 0.000 0.900 125 K CB 2.113 34.058 32.500 -0.924 0.000 1.111 125 K HN 0.049 7.576 8.250 -1.206 0.000 0.452 126 H N 2.047 120.733 119.070 -0.639 0.000 2.982 126 H HA 0.114 nan 4.556 nan 0.000 0.261 126 H C 0.496 175.484 175.328 -0.568 0.000 1.603 126 H CA -0.301 55.468 56.048 -0.465 0.000 1.398 126 H CB -2.095 27.538 29.762 -0.216 0.000 1.693 126 H HN 0.469 8.981 8.280 -0.226 -0.367 0.535 127 Y N 2.254 122.095 120.300 -0.765 0.000 2.333 127 Y HA -0.310 nan 4.550 nan 0.000 0.290 127 Y C 0.276 175.991 175.900 -0.310 0.000 1.144 127 Y CA 2.450 60.169 58.100 -0.635 0.000 1.228 127 Y CB 0.221 38.103 38.460 -0.963 0.000 0.985 127 Y HN -0.378 7.033 8.280 -1.424 0.015 0.542 128 G N -4.543 104.235 108.800 -0.037 0.000 2.348 128 G HA2 -0.038 nan 3.960 nan 0.000 0.296 128 G HA3 -0.038 nan 3.960 nan 0.000 0.296 128 G C -2.419 172.689 174.900 0.347 0.000 1.258 128 G CA -0.680 44.531 45.100 0.185 0.000 0.868 128 G HN -0.896 7.268 8.290 -0.162 0.030 0.488 129 I N 0.442 121.181 120.570 0.282 0.000 2.710 129 I HA -0.428 nan 4.170 nan 0.000 0.286 129 I C -0.006 176.250 176.117 0.232 0.000 1.181 129 I CA 2.013 63.452 61.300 0.232 0.000 1.430 129 I CB -0.287 37.820 38.000 0.179 0.000 1.367 129 I HN 0.238 8.589 8.210 0.236 0.000 0.577 130 G N 3.784 112.663 108.800 0.131 0.000 2.141 130 G HA2 -0.352 nan 3.960 nan 0.000 0.242 130 G HA3 -0.352 nan 3.960 nan 0.000 0.242 130 G C -0.657 174.162 174.900 -0.135 0.000 0.982 130 G CA 0.030 45.118 45.100 -0.021 0.000 0.662 130 G HN 0.390 8.635 8.290 0.134 0.125 0.527 131 W N -0.702 120.572 121.300 -0.043 0.000 2.237 131 W HA 0.289 nan 4.660 nan 0.000 0.335 131 W C -0.899 175.480 176.519 -0.233 0.000 1.230 131 W CA 0.778 58.058 57.345 -0.108 0.000 1.253 131 W CB 0.938 30.356 29.460 -0.070 0.000 1.129 131 W HN -0.452 7.920 8.180 0.374 0.032 0.590 132 V N 2.220 121.965 119.914 -0.282 0.000 2.495 132 V HA 0.637 nan 4.120 nan 0.000 0.298 132 V C -1.731 173.857 176.094 -0.842 0.000 1.031 132 V CA -1.601 60.370 62.300 -0.547 0.000 0.871 132 V CB 1.332 32.739 31.823 -0.694 0.000 0.988 132 V HN 0.739 8.677 8.190 -0.271 0.089 0.432 133 S N 4.127 119.367 115.700 -0.767 0.000 2.618 133 S HA 0.781 nan 4.470 nan 0.000 0.277 133 S C -1.911 172.695 174.600 0.011 0.000 1.138 133 S CA -2.201 55.695 58.200 -0.506 0.000 0.844 133 S CB 2.963 65.749 63.200 -0.690 0.000 1.127 133 S HN 0.459 8.321 8.310 -0.747 0.000 0.474 134 M N 2.524 122.390 119.600 0.444 0.000 2.146 134 M HA 0.251 nan 4.480 nan 0.000 0.357 134 M C -0.643 176.086 176.300 0.714 0.000 1.261 134 M CA -2.745 52.889 55.300 0.556 0.000 1.106 134 M CB -0.403 32.427 32.600 0.382 0.000 1.612 134 M HN 0.277 8.834 8.290 0.444 0.000 0.470 135 A N 4.828 128.054 122.820 0.678 0.000 2.351 135 A HA 0.004 nan 4.320 nan 0.000 0.257 135 A C -1.986 175.857 177.584 0.432 0.000 1.087 135 A CA -0.055 52.336 52.037 0.590 0.000 0.798 135 A CB 0.523 19.757 19.000 0.391 0.000 1.033 135 A HN 0.323 8.727 8.150 0.601 0.106 0.488 136 N N -2.150 116.773 118.700 0.372 0.000 3.364 136 N HA 0.235 nan 4.740 nan 0.000 0.294 136 N C -1.949 173.658 175.510 0.162 0.000 1.562 136 N CA -0.534 52.638 53.050 0.203 0.000 0.862 136 N CB 1.616 40.171 38.487 0.113 0.000 1.691 136 N HN -0.283 8.350 8.380 0.423 0.000 0.572 137 A N -1.333 121.545 122.820 0.098 0.000 3.105 137 A HA 0.362 nan 4.320 nan 0.000 0.297 137 A C -0.999 176.618 177.584 0.054 0.000 0.977 137 A CA -0.531 51.554 52.037 0.080 0.000 1.020 137 A CB 0.120 19.157 19.000 0.062 0.000 1.098 137 A HN 0.277 8.472 8.150 0.074 0.000 0.497 138 G N 0.248 109.074 108.800 0.044 0.000 2.498 138 G HA2 -0.193 nan 3.960 nan 0.000 0.651 138 G HA3 -0.193 nan 3.960 nan 0.000 0.651 138 G C -3.188 171.721 174.900 0.014 0.000 1.284 138 G CA -0.571 44.543 45.100 0.023 0.000 0.950 138 G HN -0.298 8.281 8.290 0.049 -0.259 0.511 139 P HA -0.136 nan 4.420 nan 0.000 0.266 139 P C -1.179 176.137 177.300 0.028 0.000 1.195 139 P CA 0.448 63.573 63.100 0.042 0.000 0.768 139 P CB -0.374 31.357 31.700 0.052 0.000 0.838 140 D N 0.798 121.208 120.400 0.017 0.000 2.697 140 D HA -0.447 nan 4.640 nan 0.000 0.235 140 D C -0.346 175.938 176.300 -0.026 0.000 1.167 140 D CA 1.281 55.269 54.000 -0.021 0.000 0.656 140 D CB -1.976 38.828 40.800 0.007 0.000 1.025 140 D HN 0.158 8.893 8.370 0.041 -0.340 0.419 141 T N -8.453 106.075 114.554 -0.042 0.000 3.442 141 T HA 0.129 nan 4.350 nan 0.000 0.295 141 T C -0.336 174.339 174.700 -0.042 0.000 1.007 141 T CA -1.690 60.401 62.100 -0.015 0.000 0.962 141 T CB 0.718 69.599 68.868 0.021 0.000 1.187 141 T HN -0.038 8.172 8.240 -0.050 0.000 0.490 142 N N 2.368 120.947 118.700 -0.201 0.000 2.513 142 N HA 0.016 nan 4.740 nan 0.000 0.268 142 N C -0.593 174.875 175.510 -0.069 0.000 1.180 142 N CA 1.490 54.371 53.050 -0.282 0.000 0.948 142 N CB 1.251 39.179 38.487 -0.932 0.000 1.083 142 N HN -0.622 7.586 8.380 -0.287 0.000 0.455 143 G N 1.494 110.386 108.800 0.153 0.000 2.665 143 G HA2 0.309 nan 3.960 nan 0.000 0.204 143 G HA3 0.309 nan 3.960 nan 0.000 0.204 143 G C -1.549 173.596 174.900 0.408 0.000 1.883 143 G CA 0.170 45.441 45.100 0.284 0.000 0.734 143 G HN 0.470 8.862 8.290 0.171 0.000 0.811 144 S N -1.618 114.325 115.700 0.404 0.000 2.604 144 S HA 0.062 nan 4.470 nan 0.000 0.235 144 S C 0.248 175.273 174.600 0.708 0.000 1.043 144 S CA 0.057 58.611 58.200 0.591 0.000 0.997 144 S CB 1.981 65.601 63.200 0.699 0.000 0.956 144 S HN 0.117 8.609 8.310 0.303 0.000 0.535 145 Q N 1.539 121.629 119.800 0.483 0.000 2.327 145 Q HA 0.431 nan 4.340 nan 0.000 0.254 145 Q C -0.714 175.589 176.000 0.506 0.000 0.952 145 Q CA 0.469 56.511 55.803 0.398 0.000 0.884 145 Q CB 1.557 30.455 28.738 0.267 0.000 1.224 145 Q HN -0.347 8.145 8.270 0.371 0.000 0.422 146 F N -1.588 118.615 119.950 0.422 0.000 2.685 146 F HA 0.965 nan 4.527 nan 0.000 0.315 146 F C -2.685 173.377 175.800 0.437 0.000 1.126 146 F CA -2.293 55.979 58.000 0.453 0.000 0.950 146 F CB 3.463 42.789 39.000 0.544 0.000 1.360 146 F HN 0.312 8.456 8.300 -0.261 0.000 0.469 147 F N -5.658 114.452 119.950 0.267 0.000 2.613 147 F HA 0.900 nan 4.527 nan 0.000 0.314 147 F C -2.417 173.495 175.800 0.187 0.000 1.075 147 F CA -2.471 55.583 58.000 0.089 0.000 0.945 147 F CB 3.307 42.257 39.000 -0.083 0.000 1.310 147 F HN 0.646 9.059 8.300 0.188 0.000 0.467 148 I N 0.674 121.384 120.570 0.233 0.000 2.389 148 I HA 0.509 nan 4.170 nan 0.000 0.288 148 I C -0.612 175.570 176.117 0.108 0.000 0.999 148 I CA -1.586 59.775 61.300 0.102 0.000 1.129 148 I CB 2.158 40.213 38.000 0.091 0.000 1.288 148 I HN 0.322 8.672 8.210 0.233 0.000 0.444 149 T N 4.211 118.842 114.554 0.128 0.000 2.918 149 T HA 0.344 nan 4.350 nan 0.000 0.302 149 T C 0.631 175.393 174.700 0.103 0.000 1.045 149 T CA -0.648 61.543 62.100 0.152 0.000 1.114 149 T CB 0.771 69.767 68.868 0.213 0.000 0.965 149 T HN 0.648 8.946 8.240 0.096 0.000 0.540 150 L N 1.603 122.894 121.223 0.114 0.000 3.229 150 L HA 0.336 nan 4.340 nan 0.000 0.286 150 L C -0.694 176.290 176.870 0.190 0.000 1.239 150 L CA -0.133 54.792 54.840 0.140 0.000 1.035 150 L CB 0.779 42.916 42.059 0.131 0.000 1.408 150 L HN 0.907 9.119 8.230 0.115 0.088 0.593 151 T N -1.594 113.076 114.554 0.193 0.000 2.626 151 T HA 0.092 nan 4.350 nan 0.000 0.299 151 T C -2.436 172.349 174.700 0.142 0.000 1.181 151 T CA -1.417 60.800 62.100 0.193 0.000 1.053 151 T CB 1.968 70.998 68.868 0.270 0.000 1.566 151 T HN -0.798 7.480 8.240 0.178 0.069 0.486 152 K N 1.374 121.834 120.400 0.101 0.000 2.423 152 K HA 0.533 nan 4.320 nan 0.000 0.234 152 K C -1.589 174.925 176.600 -0.143 0.000 1.051 152 K CA -4.165 52.135 56.287 0.022 0.000 1.021 152 K CB 0.999 33.532 32.500 0.054 0.000 1.474 152 K HN 0.252 8.584 8.250 0.136 0.000 0.474 153 P HA 0.283 nan 4.420 nan 0.000 0.225 153 P C -0.063 176.669 177.300 -0.947 0.000 1.830 153 P CA -0.758 61.622 63.100 -1.199 0.000 1.051 153 P CB -0.815 30.251 31.700 -1.056 0.000 1.929 154 T N 2.978 117.274 114.554 -0.429 0.000 2.849 154 T HA -0.183 nan 4.350 nan 0.000 0.270 154 T C 1.745 176.399 174.700 -0.077 0.000 1.066 154 T CA 4.079 66.090 62.100 -0.149 0.000 1.130 154 T CB -0.531 68.349 68.868 0.020 0.000 0.864 154 T HN 0.084 8.108 8.240 -0.278 0.049 0.481 155 W N 0.054 121.334 121.300 -0.033 0.000 2.468 155 W HA -0.175 nan 4.660 nan 0.000 0.262 155 W C 0.823 177.326 176.519 -0.026 0.000 1.241 155 W CA 1.532 58.856 57.345 -0.036 0.000 1.232 155 W CB -1.364 28.064 29.460 -0.053 0.000 1.124 155 W HN -0.470 7.879 8.180 0.297 0.010 0.597 156 L N -1.988 118.999 121.223 -0.394 0.000 2.477 156 L HA -0.035 nan 4.340 nan 0.000 0.220 156 L C -0.148 176.710 176.870 -0.020 0.000 1.106 156 L CA 0.128 54.826 54.840 -0.236 0.000 0.851 156 L CB -0.214 41.466 42.059 -0.633 0.000 0.994 156 L HN 0.052 7.674 8.230 -0.723 0.174 0.462 157 D N -0.065 120.325 120.400 -0.017 0.000 2.493 157 D HA -0.159 nan 4.640 nan 0.000 0.240 157 D C 0.864 177.142 176.300 -0.036 0.000 1.142 157 D CA 2.111 56.171 54.000 0.100 0.000 0.872 157 D CB -0.223 40.587 40.800 0.015 0.000 1.173 157 D HN -0.795 7.395 8.370 -0.117 0.110 0.467 158 G N 1.970 110.689 108.800 -0.134 0.000 2.179 158 G HA2 -0.437 nan 3.960 nan 0.000 0.260 158 G HA3 -0.437 nan 3.960 nan 0.000 0.260 158 G C -0.094 174.229 174.900 -0.961 0.000 0.977 158 G CA 1.409 46.137 45.100 -0.619 0.000 0.641 158 G HN 0.657 8.971 8.290 0.039 0.000 0.533 159 K N -1.713 118.459 120.400 -0.381 0.000 2.435 159 K HA 0.162 nan 4.320 nan 0.000 0.199 159 K C -0.647 175.877 176.600 -0.126 0.000 1.153 159 K CA 0.331 56.452 56.287 -0.278 0.000 0.974 159 K CB 1.978 34.430 32.500 -0.080 0.000 0.997 159 K HN -0.217 7.914 8.250 -0.070 0.077 0.547 160 H N -1.748 117.575 119.070 0.422 0.000 2.589 160 H HA 0.145 nan 4.556 nan 0.000 0.351 160 H C -1.139 174.518 175.328 0.547 0.000 1.074 160 H CA -0.896 55.479 56.048 0.545 0.000 1.203 160 H CB 2.591 32.735 29.762 0.637 0.000 1.558 160 H HN -0.689 7.868 8.280 0.461 0.000 0.522 161 V N 5.361 125.536 119.914 0.435 0.000 2.439 161 V HA -0.070 nan 4.120 nan 0.000 0.271 161 V C -0.730 175.513 176.094 0.249 0.000 1.040 161 V CA 0.612 63.048 62.300 0.226 0.000 1.002 161 V CB -0.458 31.390 31.823 0.041 0.000 1.000 161 V HN 0.712 9.122 8.190 0.366 0.000 0.477 162 V N 6.787 126.754 119.914 0.088 0.000 2.546 162 V HA 0.392 nan 4.120 nan 0.000 0.284 162 V C -0.214 175.966 176.094 0.143 0.000 1.050 162 V CA 0.345 62.609 62.300 -0.060 0.000 0.981 162 V CB 0.051 31.723 31.823 -0.252 0.000 0.990 162 V HN 0.377 8.612 8.190 0.076 0.000 0.474 163 F N 0.075 120.062 119.950 0.061 0.000 3.031 163 F HA 0.475 nan 4.527 nan 0.000 0.365 163 F C -1.917 173.900 175.800 0.028 0.000 1.128 163 F CA -1.009 57.042 58.000 0.085 0.000 1.068 163 F CB 2.522 41.504 39.000 -0.031 0.000 1.280 163 F HN 0.581 8.517 8.300 -0.608 0.000 0.529 164 G N -2.075 106.458 108.800 -0.445 0.000 2.608 164 G HA2 0.338 nan 3.960 nan 0.000 0.291 164 G HA3 0.338 nan 3.960 nan 0.000 0.291 164 G C -3.202 171.374 174.900 -0.540 0.000 1.425 164 G CA 0.350 45.099 45.100 -0.585 0.000 0.787 164 G HN -0.746 7.265 8.290 -0.465 0.000 0.484 165 K N -1.201 118.791 120.400 -0.679 0.000 2.525 165 K HA 0.659 nan 4.320 nan 0.000 0.254 165 K C -1.345 174.950 176.600 -0.508 0.000 0.934 165 K CA -1.363 54.450 56.287 -0.790 0.000 0.802 165 K CB 4.619 36.423 32.500 -1.160 0.000 1.295 165 K HN 0.300 8.129 8.250 -0.701 0.000 0.433 166 V N 6.713 126.397 119.914 -0.383 0.000 2.529 166 V HA 0.032 nan 4.120 nan 0.000 0.292 166 V C 0.024 175.999 176.094 -0.199 0.000 1.028 166 V CA 2.021 64.182 62.300 -0.230 0.000 1.074 166 V CB -0.699 31.031 31.823 -0.155 0.000 0.958 166 V HN 0.541 8.488 8.190 -0.404 0.000 0.481 167 L N 7.165 128.304 121.223 -0.141 0.000 2.470 167 L HA 0.224 nan 4.340 nan 0.000 0.219 167 L C -0.041 176.797 176.870 -0.054 0.000 1.071 167 L CA 0.935 55.725 54.840 -0.082 0.000 0.850 167 L CB 1.188 43.226 42.059 -0.036 0.000 1.040 167 L HN 0.850 8.998 8.230 -0.136 0.000 0.475 168 D N -3.046 117.323 120.400 -0.050 0.000 2.717 168 D HA 0.184 nan 4.640 nan 0.000 0.223 168 D C -1.153 175.134 176.300 -0.021 0.000 1.240 168 D CA -0.122 53.859 54.000 -0.031 0.000 0.801 168 D CB 2.832 43.616 40.800 -0.027 0.000 1.556 168 D HN -0.604 7.730 8.370 -0.061 0.000 0.462 169 G N 3.253 112.047 108.800 -0.011 0.000 2.131 169 G HA2 -0.292 nan 3.960 nan 0.000 0.201 169 G HA3 -0.292 nan 3.960 nan 0.000 0.201 169 G C 0.709 175.597 174.900 -0.020 0.000 1.000 169 G CA 0.747 45.847 45.100 0.001 0.000 0.680 169 G HN 0.377 8.661 8.290 -0.010 0.000 0.514 170 M N -0.280 119.298 119.600 -0.037 0.000 2.358 170 M HA -0.248 nan 4.480 nan 0.000 0.264 170 M C 1.289 177.553 176.300 -0.060 0.000 1.064 170 M CA 2.270 57.514 55.300 -0.093 0.000 1.093 170 M CB -1.080 31.479 32.600 -0.068 0.000 1.401 170 M HN 0.141 8.418 8.290 -0.022 0.000 0.440 171 T N -2.718 111.857 114.554 0.035 0.000 2.746 171 T HA -0.273 nan 4.350 nan 0.000 0.267 171 T C 2.086 176.815 174.700 0.047 0.000 1.039 171 T CA 3.161 65.310 62.100 0.082 0.000 1.142 171 T CB -0.791 68.114 68.868 0.061 0.000 0.866 171 T HN 0.065 8.304 8.240 0.029 0.018 0.444 172 V N 2.740 122.661 119.914 0.013 0.000 2.295 172 V HA -0.291 nan 4.120 nan 0.000 0.246 172 V C 1.696 177.761 176.094 -0.048 0.000 1.049 172 V CA 3.692 65.995 62.300 0.006 0.000 1.024 172 V CB -0.881 30.960 31.823 0.029 0.000 0.648 172 V HN -0.633 7.474 8.190 0.011 0.089 0.447 173 V N -0.560 119.285 119.914 -0.115 0.000 2.392 173 V HA -0.498 nan 4.120 nan 0.000 0.249 173 V C 2.045 178.028 176.094 -0.185 0.000 1.059 173 V CA 4.497 66.670 62.300 -0.213 0.000 1.051 173 V CB -1.156 30.503 31.823 -0.272 0.000 0.658 173 V HN -0.406 7.663 8.190 -0.100 0.061 0.455 174 H N -1.255 117.794 119.070 -0.035 0.000 2.462 174 H HA -0.117 nan 4.556 nan 0.000 0.292 174 H C 2.585 177.899 175.328 -0.023 0.000 1.049 174 H CA 2.260 58.295 56.048 -0.021 0.000 1.334 174 H CB -0.570 29.190 29.762 -0.003 0.000 1.404 174 H HN 0.117 8.320 8.280 -0.127 0.000 0.544 175 S N 0.133 115.883 115.700 0.082 0.000 2.399 175 S HA -0.263 nan 4.470 nan 0.000 0.231 175 S C 1.237 175.846 174.600 0.015 0.000 1.022 175 S CA 3.575 61.802 58.200 0.045 0.000 0.983 175 S CB -0.124 63.097 63.200 0.036 0.000 0.803 175 S HN -0.244 8.026 8.310 0.070 0.083 0.480 176 I N -0.589 119.962 120.570 -0.033 0.000 2.286 176 I HA -0.232 nan 4.170 nan 0.000 0.245 176 I C 1.406 177.499 176.117 -0.040 0.000 1.104 176 I CA 2.742 64.001 61.300 -0.068 0.000 1.397 176 I CB 0.330 38.195 38.000 -0.225 0.000 1.072 176 I HN -0.705 7.371 8.210 -0.055 0.100 0.417 177 E N 1.216 121.403 120.200 -0.022 0.000 2.085 177 E HA -0.336 nan 4.350 nan 0.000 0.194 177 E C 1.542 178.165 176.600 0.038 0.000 0.994 177 E CA 2.993 59.406 56.400 0.021 0.000 0.801 177 E CB 0.069 29.822 29.700 0.088 0.000 0.743 177 E HN -0.534 7.740 8.360 -0.031 0.068 0.453 178 L N -3.411 117.838 121.223 0.043 0.000 2.610 178 L HA -0.114 nan 4.340 nan 0.000 0.232 178 L C 0.327 177.214 176.870 0.028 0.000 1.149 178 L CA 0.184 55.045 54.840 0.035 0.000 0.872 178 L CB -0.436 41.643 42.059 0.034 0.000 0.992 178 L HN -0.578 7.682 8.230 0.051 0.000 0.447 179 Q N -0.297 119.518 119.800 0.026 0.000 2.314 179 Q HA -0.058 nan 4.340 nan 0.000 0.258 179 Q C -0.369 175.647 176.000 0.028 0.000 0.954 179 Q CA -0.657 55.163 55.803 0.028 0.000 0.890 179 Q CB 0.590 29.347 28.738 0.031 0.000 1.210 179 Q HN -0.752 7.352 8.270 0.023 0.179 0.410 180 A N 5.627 128.463 122.820 0.026 0.000 2.498 180 A HA 0.006 nan 4.320 nan 0.000 0.239 180 A C -0.616 176.985 177.584 0.028 0.000 1.068 180 A CA 0.418 52.470 52.037 0.024 0.000 0.766 180 A CB 0.929 19.941 19.000 0.020 0.000 1.003 180 A HN 0.183 8.348 8.150 0.026 0.000 0.497 181 T N -2.235 112.334 114.554 0.026 0.000 2.942 181 T HA 0.595 nan 4.350 nan 0.000 0.289 181 T C -1.371 173.340 174.700 0.019 0.000 1.044 181 T CA -2.386 59.733 62.100 0.031 0.000 1.023 181 T CB 2.524 71.413 68.868 0.035 0.000 1.123 181 T HN -0.287 7.965 8.240 0.020 0.000 0.512 182 D N 1.242 121.657 120.400 0.025 0.000 2.469 182 D HA 0.071 nan 4.640 nan 0.000 0.278 182 D C 1.796 178.050 176.300 -0.077 0.000 1.231 182 D CA -1.485 52.512 54.000 -0.004 0.000 1.075 182 D CB 0.582 41.410 40.800 0.046 0.000 1.121 182 D HN 0.513 8.912 8.370 0.049 0.000 0.571 183 G N -5.340 103.333 108.800 -0.212 0.000 2.776 183 G HA2 -0.164 nan 3.960 nan 0.000 0.209 183 G HA3 -0.164 nan 3.960 nan 0.000 0.209 183 G C -0.053 174.540 174.900 -0.511 0.000 1.145 183 G CA 1.290 46.175 45.100 -0.360 0.000 0.791 183 G HN 0.478 8.653 8.290 -0.192 0.000 0.530 184 H N -1.122 117.968 119.070 0.033 0.000 2.662 184 H HA 0.293 nan 4.556 nan 0.000 0.268 184 H C -1.132 174.226 175.328 0.049 0.000 1.152 184 H CA -1.602 54.470 56.048 0.040 0.000 1.072 184 H CB 0.683 30.471 29.762 0.044 0.000 1.660 184 H HN -0.547 7.893 8.280 -0.140 -0.245 0.584 185 D N -4.103 116.345 120.400 0.079 0.000 2.981 185 D HA -0.423 nan 4.640 nan 0.000 0.223 185 D C -1.536 174.816 176.300 0.086 0.000 1.151 185 D CA 1.876 55.919 54.000 0.072 0.000 0.827 185 D CB -1.093 39.752 40.800 0.075 0.000 1.101 185 D HN -0.096 8.218 8.370 0.016 0.065 0.426 186 R N -0.214 120.353 120.500 0.112 0.000 2.312 186 R HA 0.520 nan 4.340 nan 0.000 0.311 186 R C -2.473 173.879 176.300 0.087 0.000 1.004 186 R CA -2.633 53.536 56.100 0.115 0.000 0.902 186 R CB 2.192 32.581 30.300 0.147 0.000 1.073 186 R HN -0.019 8.640 8.270 0.119 -0.318 0.457 187 P HA -0.059 nan 4.420 nan 0.000 0.265 187 P C -0.636 176.702 177.300 0.064 0.000 1.193 187 P CA 0.344 63.484 63.100 0.066 0.000 0.765 187 P CB 0.276 32.018 31.700 0.070 0.000 0.823 188 L N 1.602 122.856 121.223 0.051 0.000 2.610 188 L HA 0.016 nan 4.340 nan 0.000 0.232 188 L C 0.401 177.297 176.870 0.045 0.000 1.149 188 L CA 0.714 55.582 54.840 0.046 0.000 0.872 188 L CB 0.137 42.218 42.059 0.036 0.000 0.992 188 L HN 0.113 8.371 8.230 0.045 0.000 0.447 189 T N -0.972 113.611 114.554 0.049 0.000 2.937 189 T HA 0.189 nan 4.350 nan 0.000 0.297 189 T C -1.353 173.383 174.700 0.060 0.000 0.991 189 T CA -0.785 61.344 62.100 0.048 0.000 0.990 189 T CB 1.965 70.858 68.868 0.043 0.000 0.991 189 T HN -0.516 7.683 8.240 0.053 0.072 0.440 190 D N 5.247 125.683 120.400 0.061 0.000 2.458 190 D HA -0.032 nan 4.640 nan 0.000 0.243 190 D C -1.161 175.190 176.300 0.086 0.000 1.146 190 D CA 1.006 55.050 54.000 0.072 0.000 0.877 190 D CB 0.906 41.740 40.800 0.058 0.000 1.176 190 D HN 0.138 8.540 8.370 0.053 0.000 0.461 191 C N 4.721 124.095 119.300 0.122 0.000 2.250 191 C HA 0.588 nan 4.460 nan 0.000 0.319 191 C C -0.680 174.427 174.990 0.195 0.000 1.124 191 C CA -1.079 58.044 59.018 0.176 0.000 1.527 191 C CB -0.201 27.675 27.740 0.227 0.000 2.001 191 C HN 0.578 8.884 8.230 0.128 0.000 0.435 192 T N 6.478 121.108 114.554 0.126 0.000 2.824 192 T HA 0.558 nan 4.350 nan 0.000 0.280 192 T C -0.916 173.821 174.700 0.062 0.000 0.995 192 T CA -1.062 61.075 62.100 0.063 0.000 1.009 192 T CB 1.513 70.408 68.868 0.046 0.000 0.955 192 T HN 1.072 9.380 8.240 0.112 0.000 0.452 193 I N 6.188 126.737 120.570 -0.035 0.000 2.311 193 I HA 0.137 nan 4.170 nan 0.000 0.297 193 I C 0.346 176.471 176.117 0.014 0.000 1.131 193 I CA 0.756 62.032 61.300 -0.041 0.000 1.289 193 I CB -0.876 36.954 38.000 -0.283 0.000 1.446 193 I HN 0.599 8.743 8.210 -0.110 0.000 0.524 194 V N 3.725 123.680 119.914 0.068 0.000 3.129 194 V HA -0.029 nan 4.120 nan 0.000 0.259 194 V C -0.573 175.571 176.094 0.084 0.000 1.116 194 V CA 0.687 63.027 62.300 0.066 0.000 1.127 194 V CB -0.282 31.584 31.823 0.071 0.000 0.742 194 V HN 0.513 8.760 8.190 0.096 0.000 0.474 195 N N -0.233 118.543 118.700 0.128 0.000 2.367 195 N HA 0.401 nan 4.740 nan 0.000 0.278 195 N C -2.827 172.787 175.510 0.175 0.000 1.117 195 N CA -0.006 53.139 53.050 0.159 0.000 0.867 195 N CB 3.773 42.405 38.487 0.241 0.000 1.649 195 N HN -0.695 7.750 8.380 0.152 0.026 0.479 196 S N 0.478 116.175 115.700 -0.005 0.000 2.607 196 S HA 0.761 nan 4.470 nan 0.000 0.273 196 S C -1.457 172.667 174.600 -0.794 0.000 1.148 196 S CA -1.601 56.438 58.200 -0.268 0.000 0.833 196 S CB 3.820 67.077 63.200 0.095 0.000 1.130 196 S HN 0.175 8.468 8.310 -0.028 0.000 0.470 197 G N -2.385 105.654 108.800 -1.268 0.000 2.325 197 G HA2 0.027 nan 3.960 nan 0.000 0.295 197 G HA3 0.027 nan 3.960 nan 0.000 0.295 197 G C -3.340 171.153 174.900 -0.679 0.000 1.274 197 G CA 0.544 45.092 45.100 -0.920 0.000 0.857 197 G HN -0.311 7.227 8.290 -1.255 0.000 0.499 198 K N -2.400 117.860 120.400 -0.233 0.000 2.295 198 K HA 0.892 nan 4.320 nan 0.000 0.239 198 K C -1.301 175.373 176.600 0.124 0.000 0.991 198 K CA -1.321 54.930 56.287 -0.059 0.000 0.845 198 K CB 3.015 35.472 32.500 -0.071 0.000 1.197 198 K HN 0.125 8.292 8.250 -0.139 0.000 0.441 199 I N 1.066 121.696 120.570 0.100 0.000 2.499 199 I HA 0.194 nan 4.170 nan 0.000 0.288 199 I C -1.682 174.461 176.117 0.043 0.000 1.048 199 I CA -1.063 60.294 61.300 0.095 0.000 1.062 199 I CB 3.977 42.037 38.000 0.101 0.000 1.238 199 I HN 0.487 8.726 8.210 0.048 0.000 0.426 200 D N 5.887 126.306 120.400 0.032 0.000 2.341 200 D HA 0.213 nan 4.640 nan 0.000 0.245 200 D C -0.815 175.504 176.300 0.032 0.000 1.106 200 D CA 0.252 54.264 54.000 0.021 0.000 0.905 200 D CB 1.067 41.875 40.800 0.014 0.000 1.202 200 D HN -0.085 8.305 8.370 0.033 0.000 0.426 201 V N 0.963 120.899 119.914 0.036 0.000 2.328 201 V HA 0.112 nan 4.120 nan 0.000 0.278 201 V C 0.039 176.168 176.094 0.059 0.000 1.021 201 V CA -0.475 61.868 62.300 0.072 0.000 0.838 201 V CB 0.402 32.273 31.823 0.080 0.000 0.999 201 V HN 0.483 8.685 8.190 0.020 0.000 0.447 202 K N 5.695 126.128 120.400 0.056 0.000 2.097 202 K HA -0.178 nan 4.320 nan 0.000 0.205 202 K C -0.503 176.128 176.600 0.052 0.000 1.050 202 K CA 1.511 57.822 56.287 0.041 0.000 0.938 202 K CB 0.491 33.007 32.500 0.027 0.000 0.718 202 K HN 0.606 8.891 8.250 0.059 0.000 0.442 203 T N 0.543 115.147 114.554 0.084 0.000 2.890 203 T HA 0.431 nan 4.350 nan 0.000 0.295 203 T C -2.500 172.295 174.700 0.159 0.000 0.993 203 T CA -1.928 60.228 62.100 0.093 0.000 0.979 203 T CB 1.185 70.100 68.868 0.078 0.000 0.967 203 T HN -0.497 7.807 8.240 0.105 0.000 0.441 204 P HA 0.118 nan 4.420 nan 0.000 0.266 204 P C -2.157 175.234 177.300 0.151 0.000 1.193 204 P CA -0.163 62.968 63.100 0.051 0.000 0.770 204 P CB 0.332 32.030 31.700 -0.004 0.000 0.836 205 F N -1.015 118.942 119.950 0.011 0.000 2.588 205 F HA 0.329 nan 4.527 nan 0.000 0.314 205 F C -1.951 173.865 175.800 0.026 0.000 1.069 205 F CA -2.001 56.005 58.000 0.011 0.000 0.931 205 F CB 1.832 40.828 39.000 -0.006 0.000 1.260 205 F HN -0.354 7.633 8.300 -0.522 0.000 0.465 206 V N 1.077 121.086 119.914 0.158 0.000 2.649 206 V HA 0.420 nan 4.120 nan 0.000 0.292 206 V C -0.400 175.746 176.094 0.088 0.000 1.055 206 V CA -0.176 62.156 62.300 0.053 0.000 1.023 206 V CB 0.163 32.007 31.823 0.036 0.000 0.992 206 V HN -0.027 8.293 8.190 0.216 0.000 0.480 207 V N 7.387 127.304 119.914 0.006 0.000 2.334 207 V HA 0.113 nan 4.120 nan 0.000 0.281 207 V C -0.949 175.086 176.094 -0.100 0.000 1.016 207 V CA -1.324 60.991 62.300 0.025 0.000 0.832 207 V CB 0.767 32.659 31.823 0.114 0.000 0.999 207 V HN 0.457 8.605 8.190 -0.070 0.000 0.439 208 E N 6.689 126.853 120.200 -0.059 0.000 2.415 208 E HA -0.028 nan 4.350 nan 0.000 0.263 208 E C -0.137 176.350 176.600 -0.188 0.000 0.995 208 E CA 0.220 56.557 56.400 -0.105 0.000 0.915 208 E CB 0.204 29.877 29.700 -0.044 0.000 0.951 208 E HN 0.146 8.505 8.360 -0.003 0.000 0.449 209 V N -0.631 119.106 119.914 -0.295 0.000 2.789 209 V HA 0.647 nan 4.120 nan 0.000 0.311 209 V C -1.291 174.649 176.094 -0.257 0.000 1.073 209 V CA -3.537 58.479 62.300 -0.474 0.000 0.921 209 V CB 0.603 31.818 31.823 -1.013 0.000 1.009 209 V HN -0.180 7.864 8.190 -0.242 0.000 0.426 210 P HA -0.252 nan 4.420 nan 0.000 0.214 210 P C -1.110 176.201 177.300 0.018 0.000 0.989 210 P CA 1.282 64.345 63.100 -0.061 0.000 1.008 210 P CB -0.089 31.591 31.700 -0.033 0.000 0.747 211 D N -1.042 119.402 120.400 0.073 0.000 2.217 211 D HA 0.095 nan 4.640 nan 0.000 0.243 211 D C -1.220 175.223 176.300 0.239 0.000 1.054 211 D CA -0.736 53.331 54.000 0.113 0.000 0.838 211 D CB 0.179 41.032 40.800 0.088 0.000 1.162 211 D HN -0.091 8.328 8.370 0.081 0.000 0.472 212 W N 0.000 121.276 121.300 -0.041 0.000 2.388 212 W HA 0.000 nan 4.660 nan 0.000 0.303 212 W CA 0.000 57.320 57.345 -0.041 0.000 1.226 212 W CB 0.000 29.416 29.460 -0.072 0.000 1.126 212 W HN 0.000 8.268 8.180 0.146 0.000 0.535