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 1a3v_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.988 176.870 0.196 0.000 1.165 7 L CA 0.000 54.937 54.840 0.161 0.000 0.813 7 L CB 0.000 42.162 42.059 0.172 0.000 0.961 8 H N 2.850 121.990 119.070 0.117 0.000 2.589 8 H HA 0.307 nan 4.556 nan 0.000 0.351 8 H C -1.480 173.906 175.328 0.097 0.000 1.074 8 H CA -0.269 55.832 56.048 0.088 0.000 1.203 8 H CB 2.738 32.559 29.762 0.098 0.000 1.558 8 H HN 0.292 8.757 8.280 0.309 0.000 0.522 9 K N 3.108 123.229 120.400 -0.465 0.000 2.118 9 K HA 0.181 nan 4.320 nan 0.000 0.264 9 K C -0.731 175.564 176.600 -0.507 0.000 1.000 9 K CA -0.674 55.387 56.287 -0.376 0.000 0.929 9 K CB 0.930 33.228 32.500 -0.337 0.000 1.021 9 K HN 0.321 8.321 8.250 -0.417 0.000 0.463 10 E N -0.144 119.956 120.200 -0.166 0.000 2.340 10 E HA 0.461 nan 4.350 nan 0.000 0.273 10 E C -2.533 174.093 176.600 0.043 0.000 0.891 10 E CA -3.178 53.223 56.400 0.002 0.000 0.757 10 E CB 2.829 32.694 29.700 0.274 0.000 1.231 10 E HN -0.110 8.190 8.360 -0.100 0.000 0.439 11 P HA 0.301 nan 4.420 nan 0.000 0.272 11 P C -2.015 175.337 177.300 0.086 0.000 1.230 11 P CA -0.188 62.935 63.100 0.037 0.000 0.788 11 P CB 0.480 32.194 31.700 0.023 0.000 0.949 12 A N -0.706 122.140 122.820 0.044 0.000 2.599 12 A HA 0.541 nan 4.320 nan 0.000 0.290 12 A C -2.376 175.217 177.584 0.015 0.000 1.101 12 A CA -0.488 51.583 52.037 0.056 0.000 0.674 12 A CB 3.290 22.285 19.000 -0.009 0.000 1.277 12 A HN -0.036 8.123 8.150 0.014 0.000 0.419 13 T N 0.572 115.140 114.554 0.023 0.000 2.848 13 T HA 0.446 nan 4.350 nan 0.000 0.285 13 T C -1.223 173.483 174.700 0.010 0.000 0.995 13 T CA -0.459 61.649 62.100 0.013 0.000 0.970 13 T CB 2.258 71.139 68.868 0.023 0.000 0.976 13 T HN -0.061 8.208 8.240 0.048 0.000 0.441 14 L N 6.587 127.809 121.223 -0.001 0.000 2.410 14 L HA 0.199 nan 4.340 nan 0.000 0.273 14 L C -1.081 175.799 176.870 0.016 0.000 1.152 14 L CA 0.914 55.755 54.840 0.001 0.000 0.855 14 L CB 0.224 42.278 42.059 -0.009 0.000 1.129 14 L HN 0.519 8.746 8.230 -0.005 0.000 0.463 15 I N 5.505 126.091 120.570 0.028 0.000 3.136 15 I HA 0.121 nan 4.170 nan 0.000 0.262 15 I C -0.718 175.415 176.117 0.027 0.000 1.132 15 I CA 1.331 62.651 61.300 0.033 0.000 1.450 15 I CB 1.553 39.583 38.000 0.049 0.000 1.315 15 I HN 0.575 8.804 8.210 0.032 0.000 0.460 16 K N -0.895 119.523 120.400 0.030 0.000 2.575 16 K HA 0.152 nan 4.320 nan 0.000 0.255 16 K C -2.609 174.006 176.600 0.026 0.000 0.953 16 K CA -0.094 56.208 56.287 0.025 0.000 0.840 16 K CB 3.190 35.706 32.500 0.026 0.000 1.303 16 K HN -0.437 7.836 8.250 0.038 0.000 0.438 17 A N 6.213 129.045 122.820 0.019 0.000 2.362 17 A HA 0.376 nan 4.320 nan 0.000 0.276 17 A C -0.834 176.764 177.584 0.023 0.000 1.153 17 A CA 0.304 52.353 52.037 0.021 0.000 0.813 17 A CB 0.259 19.268 19.000 0.015 0.000 1.081 17 A HN 0.768 8.926 8.150 0.014 0.000 0.507 18 I N 1.900 122.487 120.570 0.027 0.000 2.681 18 I HA 0.095 nan 4.170 nan 0.000 0.247 18 I C -0.685 175.445 176.117 0.023 0.000 1.091 18 I CA 1.738 63.052 61.300 0.023 0.000 1.442 18 I CB 1.405 39.419 38.000 0.022 0.000 1.219 18 I HN 0.193 8.422 8.210 0.032 0.000 0.451 19 D N -4.295 116.122 120.400 0.028 0.000 2.921 19 D HA 0.163 nan 4.640 nan 0.000 0.329 19 D C 1.791 178.116 176.300 0.042 0.000 1.293 19 D CA -1.211 52.808 54.000 0.032 0.000 0.964 19 D CB 1.080 41.895 40.800 0.025 0.000 1.435 19 D HN -0.467 7.922 8.370 0.030 0.000 0.548 20 G N -3.165 105.665 108.800 0.049 0.000 2.475 20 G HA2 -0.394 nan 3.960 nan 0.000 0.220 20 G HA3 -0.394 nan 3.960 nan 0.000 0.220 20 G C 0.051 174.985 174.900 0.057 0.000 1.125 20 G CA 2.773 47.910 45.100 0.062 0.000 0.755 20 G HN 0.211 8.528 8.290 0.044 0.000 0.565 21 D N -4.267 116.160 120.400 0.046 0.000 2.527 21 D HA 0.184 nan 4.640 nan 0.000 0.224 21 D C -0.942 175.383 176.300 0.043 0.000 1.217 21 D CA -0.981 53.046 54.000 0.045 0.000 0.819 21 D CB 0.485 41.313 40.800 0.048 0.000 1.061 21 D HN -0.354 8.160 8.370 0.040 -0.120 0.515 25 L N 2.140 123.467 121.223 0.174 0.000 2.333 25 L HA 0.809 nan 4.340 nan 0.000 0.263 25 L C -1.846 175.134 176.870 0.184 0.000 1.014 25 L CA -1.446 53.464 54.840 0.116 0.000 0.820 25 L CB 4.197 46.242 42.059 -0.024 0.000 1.352 25 L HN 0.935 9.224 8.230 0.275 0.106 0.421 26 M N 1.216 120.899 119.600 0.138 0.000 2.080 26 M HA 0.376 nan 4.480 nan 0.000 0.350 26 M C -2.080 174.351 176.300 0.218 0.000 1.173 26 M CA -2.298 53.096 55.300 0.156 0.000 1.052 26 M CB 0.261 32.915 32.600 0.089 0.000 1.577 26 M HN 0.628 8.859 8.290 0.088 0.112 0.455 27 Y N 7.235 127.625 120.300 0.149 0.000 2.338 27 Y HA 0.251 nan 4.550 nan 0.000 0.333 27 Y C -1.030 174.964 175.900 0.157 0.000 0.968 27 Y CA -0.932 57.273 58.100 0.176 0.000 1.123 27 Y CB 2.508 41.176 38.460 0.348 0.000 1.165 27 Y HN 1.068 9.438 8.280 0.333 0.109 0.452 28 K N 7.780 127.924 120.400 -0.426 0.000 3.150 28 K HA -0.396 nan 4.320 nan 0.000 0.267 28 K C -0.293 176.248 176.600 -0.097 0.000 1.028 28 K CA 0.606 56.698 56.287 -0.324 0.000 0.753 28 K CB -2.049 30.196 32.500 -0.425 0.000 1.288 28 K HN 0.992 9.028 8.250 -0.357 0.000 0.473 29 G N -4.746 104.028 108.800 -0.044 0.000 2.200 29 G HA2 -0.345 nan 3.960 nan 0.000 0.267 29 G HA3 -0.345 nan 3.960 nan 0.000 0.267 29 G C -1.004 173.915 174.900 0.032 0.000 0.993 29 G CA 0.538 45.639 45.100 0.002 0.000 0.701 29 G HN 0.148 8.408 8.290 -0.037 0.007 0.524 30 Q N -0.193 119.643 119.800 0.059 0.000 2.337 30 Q HA 0.494 nan 4.340 nan 0.000 0.266 30 Q C -2.197 173.892 176.000 0.148 0.000 1.023 30 Q CA -3.312 52.547 55.803 0.092 0.000 0.829 30 Q CB 2.078 30.880 28.738 0.107 0.000 1.306 30 Q HN -0.420 7.697 8.270 0.059 0.189 0.449 31 P HA 0.431 nan 4.420 nan 0.000 0.276 31 P C -1.352 176.044 177.300 0.160 0.000 1.230 31 P CA 0.119 63.301 63.100 0.136 0.000 0.776 31 P CB 0.812 32.567 31.700 0.091 0.000 0.888 32 M N 3.396 123.122 119.600 0.211 0.000 2.465 32 M HA 0.262 nan 4.480 nan 0.000 0.284 32 M C -1.875 174.556 176.300 0.219 0.000 1.212 32 M CA -0.145 55.268 55.300 0.188 0.000 0.910 32 M CB 5.186 37.922 32.600 0.227 0.000 1.725 32 M HN 0.793 9.224 8.290 0.234 0.000 0.477 33 T N 2.308 116.923 114.554 0.103 0.000 2.799 33 T HA 0.463 nan 4.350 nan 0.000 0.286 33 T C -1.382 173.362 174.700 0.073 0.000 0.973 33 T CA -1.737 60.435 62.100 0.120 0.000 1.035 33 T CB 0.742 69.645 68.868 0.058 0.000 0.932 33 T HN 0.419 8.681 8.240 0.036 0.000 0.469 34 F N 4.304 124.260 119.950 0.010 0.000 2.538 34 F HA 0.831 nan 4.527 nan 0.000 0.325 34 F C -1.268 174.522 175.800 -0.017 0.000 1.066 34 F CA -1.240 56.755 58.000 -0.009 0.000 0.946 34 F CB 3.685 42.658 39.000 -0.046 0.000 1.199 34 F HN 0.161 8.663 8.300 0.337 0.000 0.473 35 R N 1.481 122.071 120.500 0.151 0.000 2.575 35 R HA 0.446 nan 4.340 nan 0.000 0.293 35 R C -1.565 174.773 176.300 0.064 0.000 0.983 35 R CA -2.172 53.972 56.100 0.073 0.000 0.887 35 R CB 2.891 33.202 30.300 0.018 0.000 1.184 35 R HN 1.026 9.279 8.270 0.141 0.101 0.445 36 L N 4.987 126.235 121.223 0.043 0.000 2.490 36 L HA 0.108 nan 4.340 nan 0.000 0.274 36 L C -0.027 176.836 176.870 -0.011 0.000 1.201 36 L CA 0.513 55.361 54.840 0.012 0.000 0.869 36 L CB -0.026 42.050 42.059 0.029 0.000 1.123 36 L HN 0.013 8.271 8.230 0.046 0.000 0.484 37 L N 2.878 124.039 121.223 -0.104 0.000 2.417 37 L HA -0.074 nan 4.340 nan 0.000 0.268 37 L C 0.254 177.138 176.870 0.022 0.000 1.158 37 L CA 0.394 55.156 54.840 -0.131 0.000 0.819 37 L CB 0.610 42.366 42.059 -0.505 0.000 1.112 37 L HN 0.023 8.148 8.230 -0.174 0.000 0.458 38 L N -3.964 117.304 121.223 0.075 0.000 4.367 38 L HA -0.316 nan 4.340 nan 0.000 0.424 38 L C -0.761 176.174 176.870 0.109 0.000 1.152 38 L CA 0.720 55.628 54.840 0.113 0.000 0.974 38 L CB -2.148 40.015 42.059 0.174 0.000 2.012 38 L HN 0.456 8.721 8.230 0.057 0.000 0.922 39 V N -9.317 110.670 119.914 0.122 0.000 3.159 39 V HA 0.722 nan 4.120 nan 0.000 0.308 39 V C -2.298 173.882 176.094 0.143 0.000 1.190 39 V CA -2.815 59.547 62.300 0.103 0.000 1.037 39 V CB 4.386 36.257 31.823 0.080 0.000 1.060 39 V HN -0.970 7.256 8.190 0.130 0.043 0.437 40 D N 0.667 121.125 120.400 0.097 0.000 2.616 40 D HA 0.474 nan 4.640 nan 0.000 0.238 40 D C -1.225 175.101 176.300 0.043 0.000 1.354 40 D CA -0.788 53.283 54.000 0.117 0.000 0.970 40 D CB 3.240 44.122 40.800 0.137 0.000 1.369 40 D HN -0.020 8.383 8.370 0.055 0.000 0.585 41 T N 1.656 116.236 114.554 0.042 0.000 2.913 41 T HA 0.478 nan 4.350 nan 0.000 0.287 41 T C -1.218 173.492 174.700 0.016 0.000 1.008 41 T CA -3.221 58.886 62.100 0.013 0.000 1.067 41 T CB -0.888 67.994 68.868 0.024 0.000 0.996 41 T HN -0.276 8.232 8.240 0.060 -0.232 0.513 42 P HA -0.028 nan 4.420 nan 0.000 0.269 42 P C -0.999 176.312 177.300 0.018 0.000 1.215 42 P CA -0.682 62.424 63.100 0.009 0.000 0.780 42 P CB 0.693 32.403 31.700 0.016 0.000 0.898 43 E N 1.248 121.458 120.200 0.016 0.000 2.398 43 E HA -0.084 nan 4.350 nan 0.000 0.263 43 E C 0.769 177.380 176.600 0.018 0.000 1.046 43 E CA 0.570 56.982 56.400 0.021 0.000 0.908 43 E CB 1.618 31.333 29.700 0.026 0.000 0.963 43 E HN -0.150 8.527 8.360 0.011 -0.311 0.431 44 T N -1.754 112.812 114.554 0.022 0.000 3.046 44 T HA 0.282 nan 4.350 nan 0.000 0.270 44 T C 0.158 174.868 174.700 0.017 0.000 0.920 44 T CA 0.585 62.694 62.100 0.015 0.000 0.874 44 T CB 0.560 69.436 68.868 0.012 0.000 1.214 44 T HN 0.040 8.296 8.240 0.026 0.000 0.536 45 K N 0.634 121.051 120.400 0.029 0.000 2.290 45 K HA 0.207 nan 4.320 nan 0.000 0.225 45 K C 0.324 176.950 176.600 0.045 0.000 1.060 45 K CA -0.473 55.828 56.287 0.024 0.000 0.903 45 K CB 1.267 33.774 32.500 0.013 0.000 1.158 45 K HN -0.210 8.368 8.250 0.036 -0.306 0.460 46 H N 3.956 123.010 119.070 -0.026 0.000 3.231 46 H HA -0.002 nan 4.556 nan 0.000 0.280 46 H C -0.500 174.820 175.328 -0.013 0.000 0.901 46 H CA -0.699 55.335 56.048 -0.023 0.000 1.414 46 H CB 0.169 29.915 29.762 -0.027 0.000 1.433 46 H HN -0.598 7.986 8.280 0.151 -0.213 0.549 47 P HA -0.215 nan 4.420 nan 0.000 0.215 47 P C 0.450 177.843 177.300 0.156 0.000 1.153 47 P CA 2.365 65.487 63.100 0.036 0.000 0.853 47 P CB 0.185 31.846 31.700 -0.064 0.000 0.788 48 K N -1.667 118.948 120.400 0.358 0.000 3.216 48 K HA -0.060 nan 4.320 nan 0.000 0.277 48 K C -0.594 176.105 176.600 0.166 0.000 1.246 48 K CA 0.674 57.124 56.287 0.271 0.000 1.227 48 K CB -1.439 31.260 32.500 0.331 0.000 1.487 48 K HN -0.426 8.065 8.250 0.403 0.000 0.341 49 K N -2.660 117.819 120.400 0.131 0.000 2.639 49 K HA 0.062 nan 4.320 nan 0.000 0.155 49 K C -0.553 176.074 176.600 0.044 0.000 2.086 49 K CA 0.079 56.393 56.287 0.044 0.000 1.353 49 K CB 2.086 34.593 32.500 0.013 0.000 2.331 49 K HN 0.058 8.289 8.250 0.138 0.102 0.554 50 G N 0.907 109.747 108.800 0.066 0.000 2.782 50 G HA2 -0.401 nan 3.960 nan 0.000 0.228 50 G HA3 -0.401 nan 3.960 nan 0.000 0.228 50 G C -1.578 173.335 174.900 0.021 0.000 1.372 50 G CA -0.351 44.769 45.100 0.034 0.000 0.862 50 G HN -0.331 7.942 8.290 0.111 0.084 0.547 51 V N 1.288 121.204 119.914 0.004 0.000 2.299 51 V HA 0.023 nan 4.120 nan 0.000 0.255 51 V C -0.120 175.961 176.094 -0.021 0.000 1.100 51 V CA -0.054 62.242 62.300 -0.007 0.000 0.938 51 V CB -0.858 30.957 31.823 -0.014 0.000 1.139 51 V HN 0.175 8.365 8.190 0.000 0.000 0.490 52 E N 7.994 128.184 120.200 -0.017 0.000 2.390 52 E HA 0.052 nan 4.350 nan 0.000 0.261 52 E C -0.761 175.807 176.600 -0.054 0.000 1.076 52 E CA -0.764 55.619 56.400 -0.029 0.000 0.905 52 E CB 1.251 30.942 29.700 -0.015 0.000 0.984 52 E HN 0.022 8.379 8.360 -0.005 0.000 0.427 53 K N 1.000 121.344 120.400 -0.094 0.000 2.436 53 K HA -0.205 nan 4.320 nan 0.000 0.275 53 K C 0.039 176.562 176.600 -0.129 0.000 0.999 53 K CA 1.567 57.718 56.287 -0.228 0.000 0.980 53 K CB 0.037 32.336 32.500 -0.335 0.000 0.919 53 K HN 0.226 8.429 8.250 -0.078 0.000 0.484 54 Y N -1.589 118.672 120.300 -0.065 0.000 4.936 54 Y HA -0.367 nan 4.550 nan 0.000 0.260 54 Y C 1.052 176.918 175.900 -0.057 0.000 0.928 54 Y CA 1.646 59.701 58.100 -0.074 0.000 1.869 54 Y CB -2.005 36.385 38.460 -0.118 0.000 1.344 54 Y HN 0.064 8.148 8.280 -0.458 -0.079 0.521 55 G N -0.897 107.932 108.800 0.048 0.000 2.414 55 G HA2 -0.193 nan 3.960 nan 0.000 0.215 55 G HA3 -0.193 nan 3.960 nan 0.000 0.215 55 G C -1.566 173.354 174.900 0.035 0.000 1.188 55 G CA 2.561 47.681 45.100 0.033 0.000 0.783 55 G HN -0.056 8.137 8.290 -0.001 0.096 0.537 56 P HA -0.164 nan 4.420 nan 0.000 0.218 56 P C 1.420 178.750 177.300 0.049 0.000 1.149 56 P CA 2.340 65.454 63.100 0.022 0.000 0.817 56 P CB -0.142 31.557 31.700 -0.001 0.000 0.785 57 E N -1.581 118.660 120.200 0.068 0.000 2.028 57 E HA -0.285 nan 4.350 nan 0.000 0.190 57 E C 1.795 178.465 176.600 0.118 0.000 0.984 57 E CA 3.519 59.982 56.400 0.105 0.000 0.800 57 E CB -1.062 28.733 29.700 0.158 0.000 0.758 57 E HN -0.070 8.214 8.360 0.058 0.110 0.448 58 A N -0.674 122.200 122.820 0.090 0.000 1.940 58 A HA -0.284 nan 4.320 nan 0.000 0.219 58 A C 2.455 180.113 177.584 0.122 0.000 1.176 58 A CA 3.096 55.180 52.037 0.078 0.000 0.631 58 A CB -0.803 18.218 19.000 0.035 0.000 0.814 58 A HN 0.324 8.418 8.150 0.089 0.109 0.446 59 S N -0.795 114.960 115.700 0.091 0.000 2.368 59 S HA -0.346 nan 4.470 nan 0.000 0.225 59 S C 1.941 176.594 174.600 0.090 0.000 1.030 59 S CA 4.250 62.497 58.200 0.078 0.000 0.999 59 S CB -0.381 62.850 63.200 0.051 0.000 0.844 59 S HN -0.189 8.156 8.310 0.075 0.009 0.459 60 A N 1.512 124.393 122.820 0.101 0.000 1.929 60 A HA -0.149 nan 4.320 nan 0.000 0.216 60 A C 1.676 179.329 177.584 0.116 0.000 1.176 60 A CA 2.731 54.822 52.037 0.089 0.000 0.628 60 A CB -0.847 18.201 19.000 0.081 0.000 0.816 60 A HN -0.562 7.561 8.150 0.103 0.088 0.444 61 F N -0.900 119.057 119.950 0.013 0.000 2.075 61 F HA -0.455 nan 4.527 nan 0.000 0.297 61 F C 1.602 177.405 175.800 0.004 0.000 1.113 61 F CA 4.401 62.407 58.000 0.009 0.000 1.218 61 F CB 0.340 39.347 39.000 0.010 0.000 0.984 61 F HN 0.202 8.682 8.300 0.301 0.000 0.472 62 T N 2.220 116.903 114.554 0.216 0.000 2.708 62 T HA -0.452 nan 4.350 nan 0.000 0.266 62 T C 1.693 176.393 174.700 0.001 0.000 1.037 62 T CA 5.093 67.252 62.100 0.099 0.000 1.146 62 T CB -0.633 68.306 68.868 0.118 0.000 0.865 62 T HN -0.247 8.176 8.240 0.306 0.000 0.435 63 K N 0.943 121.351 120.400 0.014 0.000 2.032 63 K HA -0.427 nan 4.320 nan 0.000 0.209 63 K C 2.093 178.668 176.600 -0.041 0.000 1.048 63 K CA 3.586 59.869 56.287 -0.007 0.000 0.927 63 K CB -0.010 32.495 32.500 0.008 0.000 0.712 63 K HN -0.074 8.204 8.250 0.047 0.000 0.441 64 K N -1.243 119.115 120.400 -0.069 0.000 2.026 64 K HA -0.312 nan 4.320 nan 0.000 0.208 64 K C 2.454 178.971 176.600 -0.137 0.000 1.048 64 K CA 2.728 58.953 56.287 -0.103 0.000 0.929 64 K CB -0.333 32.085 32.500 -0.137 0.000 0.713 64 K HN -0.300 7.917 8.250 -0.056 0.000 0.439 65 M N -0.953 118.525 119.600 -0.203 0.000 2.086 65 M HA -0.359 nan 4.480 nan 0.000 0.261 65 M C 1.833 178.070 176.300 -0.105 0.000 1.067 65 M CA 3.456 58.639 55.300 -0.196 0.000 1.116 65 M CB 0.353 32.799 32.600 -0.257 0.000 1.348 65 M HN -0.499 7.648 8.290 -0.239 0.000 0.407 66 V N -6.507 113.362 119.914 -0.074 0.000 2.591 66 V HA -0.138 nan 4.120 nan 0.000 0.249 66 V C 2.159 178.229 176.094 -0.039 0.000 1.053 66 V CA 2.680 64.951 62.300 -0.048 0.000 1.068 66 V CB -0.689 31.113 31.823 -0.035 0.000 0.689 66 V HN -0.035 8.110 8.190 -0.074 0.000 0.462 67 E N 1.072 121.248 120.200 -0.039 0.000 2.285 67 E HA -0.175 nan 4.350 nan 0.000 0.194 67 E C 1.526 178.108 176.600 -0.031 0.000 0.997 67 E CA 2.343 58.726 56.400 -0.029 0.000 0.845 67 E CB -0.067 29.619 29.700 -0.024 0.000 0.782 67 E HN 0.227 8.559 8.360 -0.046 0.000 0.491 68 N N -2.302 116.373 118.700 -0.043 0.000 2.270 68 N HA 0.028 nan 4.740 nan 0.000 0.198 68 N C -1.348 174.140 175.510 -0.036 0.000 1.117 68 N CA -0.107 52.920 53.050 -0.039 0.000 0.845 68 N CB 0.430 38.887 38.487 -0.049 0.000 0.980 68 N HN -0.619 7.702 8.380 -0.055 0.027 0.486 69 A N -0.819 121.981 122.820 -0.034 0.000 2.316 69 A HA 0.069 nan 4.320 nan 0.000 0.284 69 A C -0.361 177.212 177.584 -0.019 0.000 1.115 69 A CA -0.483 51.538 52.037 -0.027 0.000 0.812 69 A CB 0.915 19.899 19.000 -0.026 0.000 1.064 69 A HN -0.846 7.204 8.150 -0.035 0.079 0.489 70 K N 1.645 122.035 120.400 -0.016 0.000 2.186 70 K HA -0.040 nan 4.320 nan 0.000 0.202 70 K C 0.674 177.268 176.600 -0.011 0.000 1.052 70 K CA 1.563 57.843 56.287 -0.013 0.000 0.965 70 K CB 0.717 33.210 32.500 -0.012 0.000 0.746 70 K HN -0.207 8.470 8.250 -0.016 -0.436 0.457 71 K N -1.559 118.835 120.400 -0.011 0.000 2.468 71 K HA 0.303 nan 4.320 nan 0.000 0.252 71 K C -2.079 174.518 176.600 -0.006 0.000 0.932 71 K CA -0.620 55.661 56.287 -0.010 0.000 0.794 71 K CB 3.146 35.639 32.500 -0.012 0.000 1.241 71 K HN -0.370 8.145 8.250 -0.011 -0.271 0.428 72 I N 3.480 124.044 120.570 -0.010 0.000 2.465 72 I HA 0.494 nan 4.170 nan 0.000 0.291 72 I C -1.927 174.180 176.117 -0.017 0.000 1.014 72 I CA -0.868 60.424 61.300 -0.014 0.000 1.093 72 I CB 2.870 40.848 38.000 -0.036 0.000 1.267 72 I HN 0.661 8.864 8.210 -0.012 0.000 0.431 73 E N 4.900 125.102 120.200 0.004 0.000 2.293 73 E HA 0.750 nan 4.350 nan 0.000 0.270 73 E C -1.623 174.973 176.600 -0.006 0.000 0.879 73 E CA -1.758 54.636 56.400 -0.010 0.000 0.756 73 E CB 3.925 33.602 29.700 -0.039 0.000 1.208 73 E HN 0.218 8.606 8.360 0.047 0.000 0.428 74 V N -1.879 117.974 119.914 -0.102 0.000 2.513 74 V HA 0.809 nan 4.120 nan 0.000 0.299 74 V C -1.852 174.142 176.094 -0.167 0.000 1.035 74 V CA -3.021 59.130 62.300 -0.250 0.000 0.889 74 V CB 1.594 33.039 31.823 -0.630 0.000 0.988 74 V HN 0.885 8.927 8.190 -0.073 0.105 0.440 75 E N 5.797 125.957 120.200 -0.067 0.000 2.235 75 E HA 0.457 nan 4.350 nan 0.000 0.252 75 E C -1.526 175.119 176.600 0.076 0.000 0.886 75 E CA -2.006 54.459 56.400 0.110 0.000 0.767 75 E CB 3.528 33.475 29.700 0.412 0.000 1.205 75 E HN 0.410 8.747 8.360 -0.038 0.000 0.421 76 F N 4.874 124.948 119.950 0.206 0.000 2.410 76 F HA 0.156 nan 4.527 nan 0.000 0.334 76 F C -0.366 175.542 175.800 0.181 0.000 1.134 76 F CA 1.033 59.118 58.000 0.142 0.000 1.227 76 F CB 0.653 39.720 39.000 0.111 0.000 1.194 76 F HN 0.494 8.907 8.300 0.188 0.000 0.571 77 D N 0.377 120.965 120.400 0.312 0.000 2.453 77 D HA 0.153 nan 4.640 nan 0.000 0.282 77 D C 0.628 177.048 176.300 0.200 0.000 1.222 77 D CA -1.099 53.062 54.000 0.269 0.000 1.079 77 D CB 2.555 43.485 40.800 0.216 0.000 1.128 77 D HN 0.274 8.802 8.370 0.262 0.000 0.568 78 K N -1.606 118.879 120.400 0.142 0.000 2.444 78 K HA 0.034 nan 4.320 nan 0.000 0.193 78 K C 0.575 177.219 176.600 0.074 0.000 1.024 78 K CA 0.369 56.716 56.287 0.100 0.000 1.077 78 K CB 0.193 32.739 32.500 0.077 0.000 0.833 78 K HN 0.197 8.529 8.250 0.138 0.000 0.517 79 G N 1.556 110.402 108.800 0.077 0.000 3.019 79 G HA2 0.224 nan 3.960 nan 0.000 0.152 79 G HA3 0.224 nan 3.960 nan 0.000 0.152 79 G C -1.748 173.169 174.900 0.028 0.000 1.320 79 G CA -0.881 44.249 45.100 0.049 0.000 1.013 79 G HN -0.035 8.526 8.290 0.098 -0.212 0.593 80 Q N -1.983 117.824 119.800 0.011 0.000 2.364 80 Q HA 0.002 nan 4.340 nan 0.000 0.267 80 Q C -0.328 175.665 176.000 -0.012 0.000 0.999 80 Q CA 1.014 56.804 55.803 -0.021 0.000 0.886 80 Q CB 0.585 29.301 28.738 -0.037 0.000 1.243 80 Q HN 0.029 8.309 8.270 0.017 0.000 0.415 81 R N -0.954 119.500 120.500 -0.076 0.000 2.300 81 R HA 0.034 nan 4.340 nan 0.000 0.199 81 R C -0.807 175.460 176.300 -0.054 0.000 0.920 81 R CA 0.554 56.604 56.100 -0.084 0.000 1.046 81 R CB 0.584 30.595 30.300 -0.482 0.000 0.984 81 R HN 0.550 8.751 8.270 -0.114 0.000 0.493 82 T N -6.753 107.754 114.554 -0.078 0.000 2.903 82 T HA 0.506 nan 4.350 nan 0.000 0.299 82 T C -1.448 173.214 174.700 -0.064 0.000 1.093 82 T CA -2.859 59.190 62.100 -0.085 0.000 1.002 82 T CB 2.562 71.365 68.868 -0.107 0.000 1.127 82 T HN -0.702 7.490 8.240 -0.080 0.000 0.488 83 D N 1.980 122.350 120.400 -0.051 0.000 2.506 83 D HA 0.313 nan 4.640 nan 0.000 0.272 83 D C 1.266 177.502 176.300 -0.106 0.000 1.214 83 D CA -2.142 51.825 54.000 -0.055 0.000 1.067 83 D CB 1.191 41.992 40.800 0.003 0.000 1.117 83 D HN 0.022 8.365 8.370 -0.046 0.000 0.578 84 K N -2.752 117.524 120.400 -0.206 0.000 2.281 84 K HA -0.253 nan 4.320 nan 0.000 0.203 84 K C 0.245 176.618 176.600 -0.379 0.000 1.046 84 K CA 2.563 58.651 56.287 -0.332 0.000 0.938 84 K CB -0.442 31.775 32.500 -0.473 0.000 0.737 84 K HN 0.540 8.667 8.250 -0.206 0.000 0.458 85 Y N -2.105 118.163 120.300 -0.053 0.000 2.461 85 Y HA -0.035 nan 4.550 nan 0.000 0.277 85 Y C 0.068 175.938 175.900 -0.049 0.000 1.182 85 Y CA -0.734 57.340 58.100 -0.043 0.000 1.276 85 Y CB -0.293 38.145 38.460 -0.038 0.000 1.087 85 Y HN -0.741 7.589 8.280 -0.127 -0.127 0.519 86 G N -0.250 108.563 108.800 0.021 0.000 2.153 86 G HA2 -0.393 nan 3.960 nan 0.000 0.252 86 G HA3 -0.393 nan 3.960 nan 0.000 0.252 86 G C -0.369 174.508 174.900 -0.038 0.000 0.994 86 G CA 0.321 45.412 45.100 -0.014 0.000 0.698 86 G HN -0.070 8.014 8.290 -0.033 0.186 0.521 87 R N 0.385 120.871 120.500 -0.023 0.000 2.357 87 R HA 0.078 nan 4.340 nan 0.000 0.296 87 R C 0.124 176.299 176.300 -0.207 0.000 1.052 87 R CA -0.816 55.230 56.100 -0.091 0.000 0.988 87 R CB 0.700 30.990 30.300 -0.017 0.000 1.025 87 R HN -0.348 8.193 8.270 0.031 -0.252 0.469 88 G N 1.508 110.006 108.800 -0.504 0.000 2.441 88 G HA2 0.178 nan 3.960 nan 0.000 0.243 88 G HA3 0.178 nan 3.960 nan 0.000 0.243 88 G C -2.228 172.524 174.900 -0.246 0.000 1.281 88 G CA -0.155 44.513 45.100 -0.719 0.000 0.854 88 G HN 0.560 8.497 8.290 -0.589 0.000 0.560 89 L N 4.676 125.922 121.223 0.038 0.000 2.294 89 L HA 0.582 nan 4.340 nan 0.000 0.283 89 L C -2.271 174.660 176.870 0.103 0.000 1.015 89 L CA -0.759 54.129 54.840 0.080 0.000 0.831 89 L CB -0.030 42.061 42.059 0.055 0.000 1.217 89 L HN 0.654 8.880 8.230 0.148 0.093 0.420 90 A N 2.106 124.918 122.820 -0.013 0.000 2.568 90 A HA 0.639 nan 4.320 nan 0.000 0.291 90 A C -2.315 175.099 177.584 -0.283 0.000 1.159 90 A CA -0.756 51.157 52.037 -0.208 0.000 0.679 90 A CB 3.623 22.423 19.000 -0.333 0.000 1.285 90 A HN -0.120 8.052 8.150 0.037 0.000 0.428 91 Y N -2.535 117.754 120.300 -0.018 0.000 2.328 91 Y HA 0.457 nan 4.550 nan 0.000 0.337 91 Y C -1.107 174.688 175.900 -0.174 0.000 1.008 91 Y CA -0.839 57.218 58.100 -0.071 0.000 1.129 91 Y CB 1.220 39.716 38.460 0.060 0.000 1.185 91 Y HN 0.330 8.485 8.280 -0.024 0.111 0.476 92 I N 2.711 123.190 120.570 -0.152 0.000 2.404 92 I HA 0.440 nan 4.170 nan 0.000 0.293 92 I C -1.695 174.255 176.117 -0.278 0.000 0.992 92 I CA -1.108 60.098 61.300 -0.158 0.000 1.149 92 I CB 2.733 40.641 38.000 -0.153 0.000 1.315 92 I HN 0.123 8.514 8.210 -0.141 -0.266 0.446 93 Y N 5.887 126.154 120.300 -0.054 0.000 2.352 93 Y HA 0.472 nan 4.550 nan 0.000 0.339 93 Y C -1.634 174.234 175.900 -0.053 0.000 0.992 93 Y CA -2.084 55.989 58.100 -0.045 0.000 1.100 93 Y CB 2.153 40.582 38.460 -0.052 0.000 1.192 93 Y HN 0.765 9.183 8.280 0.230 0.000 0.458 94 A N 3.092 125.958 122.820 0.076 0.000 2.267 94 A HA 0.367 nan 4.320 nan 0.000 0.315 94 A C -0.711 176.893 177.584 0.033 0.000 1.297 94 A CA -1.433 50.619 52.037 0.025 0.000 0.865 94 A CB 0.658 19.648 19.000 -0.017 0.000 1.165 94 A HN 0.926 9.008 8.150 0.059 0.103 0.513 95 D N 5.604 126.018 120.400 0.024 0.000 2.708 95 D HA -0.418 nan 4.640 nan 0.000 0.236 95 D C 0.230 176.547 176.300 0.029 0.000 1.146 95 D CA 1.419 55.427 54.000 0.013 0.000 0.662 95 D CB -1.580 39.219 40.800 -0.002 0.000 1.059 95 D HN 1.000 9.381 8.370 0.019 0.000 0.428 96 G N -6.847 101.990 108.800 0.060 0.000 2.179 96 G HA2 -0.562 nan 3.960 nan 0.000 0.260 96 G HA3 -0.562 nan 3.960 nan 0.000 0.260 96 G C -0.780 174.224 174.900 0.173 0.000 0.977 96 G CA 0.344 45.488 45.100 0.074 0.000 0.641 96 G HN 0.536 8.858 8.290 0.073 0.012 0.533 97 K N 1.660 122.147 120.400 0.145 0.000 2.234 97 K HA 0.239 nan 4.320 nan 0.000 0.277 97 K C -0.907 175.720 176.600 0.046 0.000 1.038 97 K CA -1.738 54.613 56.287 0.107 0.000 0.888 97 K CB 0.769 33.298 32.500 0.047 0.000 1.091 97 K HN -0.150 7.961 8.250 0.104 0.201 0.467 98 M N 5.808 125.365 119.600 -0.071 0.000 2.307 98 M HA -0.035 nan 4.480 nan 0.000 0.346 98 M C 0.554 176.748 176.300 -0.176 0.000 1.552 98 M CA 1.009 56.047 55.300 -0.438 0.000 1.116 98 M CB 0.484 32.767 32.600 -0.527 0.000 1.889 98 M HN 0.670 8.974 8.290 0.022 0.000 0.460 99 V N 7.032 126.852 119.914 -0.157 0.000 2.407 99 V HA -0.579 nan 4.120 nan 0.000 0.248 99 V C 1.641 177.745 176.094 0.017 0.000 1.055 99 V CA 4.509 66.795 62.300 -0.024 0.000 1.049 99 V CB -0.827 30.982 31.823 -0.023 0.000 0.662 99 V HN 1.157 9.096 8.190 -0.243 0.106 0.455 100 N N -0.664 118.026 118.700 -0.016 0.000 2.069 100 N HA -0.383 nan 4.740 nan 0.000 0.191 100 N C 1.749 177.285 175.510 0.044 0.000 1.031 100 N CA 3.735 56.810 53.050 0.041 0.000 0.852 100 N CB -0.979 37.569 38.487 0.102 0.000 1.018 100 N HN -0.130 8.201 8.380 -0.081 0.000 0.423 101 E N 0.521 120.739 120.200 0.029 0.000 2.047 101 E HA -0.273 nan 4.350 nan 0.000 0.191 101 E C 1.488 178.107 176.600 0.031 0.000 0.987 101 E CA 2.575 58.995 56.400 0.033 0.000 0.799 101 E CB -0.287 29.465 29.700 0.087 0.000 0.752 101 E HN -0.383 7.972 8.360 -0.008 0.000 0.449 102 A N -0.040 122.823 122.820 0.070 0.000 1.917 102 A HA -0.289 nan 4.320 nan 0.000 0.219 102 A C 2.505 180.123 177.584 0.055 0.000 1.182 102 A CA 3.177 55.297 52.037 0.137 0.000 0.633 102 A CB -0.850 18.307 19.000 0.263 0.000 0.819 102 A HN -0.332 7.853 8.150 0.059 0.000 0.448 103 L N -2.892 118.351 121.223 0.033 0.000 2.046 103 L HA -0.423 nan 4.340 nan 0.000 0.208 103 L C 2.096 178.890 176.870 -0.126 0.000 1.077 103 L CA 3.103 57.871 54.840 -0.120 0.000 0.747 103 L CB -0.238 41.809 42.059 -0.019 0.000 0.896 103 L HN -0.358 7.926 8.230 0.090 0.000 0.432 104 V N -0.651 119.238 119.914 -0.041 0.000 2.307 104 V HA -0.434 nan 4.120 nan 0.000 0.245 104 V C 2.884 178.967 176.094 -0.017 0.000 1.045 104 V CA 4.104 66.400 62.300 -0.006 0.000 1.024 104 V CB -0.785 31.042 31.823 0.008 0.000 0.651 104 V HN -0.589 7.520 8.190 -0.012 0.074 0.449 105 R N 0.456 120.930 120.500 -0.044 0.000 2.105 105 R HA -0.265 nan 4.340 nan 0.000 0.239 105 R C 1.922 178.186 176.300 -0.060 0.000 1.135 105 R CA 2.312 58.384 56.100 -0.047 0.000 0.967 105 R CB -0.418 29.865 30.300 -0.029 0.000 0.861 105 R HN 0.451 8.592 8.270 -0.038 0.107 0.442 106 Q N -4.843 114.874 119.800 -0.139 0.000 2.444 106 Q HA 0.044 nan 4.340 nan 0.000 0.206 106 Q C 0.743 176.629 176.000 -0.190 0.000 0.948 106 Q CA -0.391 55.283 55.803 -0.215 0.000 0.946 106 Q CB 0.298 28.729 28.738 -0.512 0.000 1.027 106 Q HN -0.565 7.588 8.270 -0.169 0.015 0.513 107 G N -2.436 106.308 108.800 -0.093 0.000 2.176 107 G HA2 -0.357 nan 3.960 nan 0.000 0.252 107 G HA3 -0.357 nan 3.960 nan 0.000 0.252 107 G C -0.616 174.088 174.900 -0.327 0.000 1.024 107 G CA 0.798 45.850 45.100 -0.080 0.000 0.755 107 G HN -0.046 8.019 8.290 -0.048 0.196 0.507 108 L N -2.445 118.606 121.223 -0.287 0.000 2.728 108 L HA 0.233 nan 4.340 nan 0.000 0.238 108 L C -1.857 174.904 176.870 -0.182 0.000 1.143 108 L CA -0.716 53.954 54.840 -0.283 0.000 0.937 108 L CB 0.101 41.966 42.059 -0.323 0.000 1.225 108 L HN -0.040 8.019 8.230 -0.245 0.023 0.507 109 A N -3.386 119.343 122.820 -0.152 0.000 2.605 109 A HA 0.327 nan 4.320 nan 0.000 0.294 109 A C -2.538 175.024 177.584 -0.036 0.000 1.062 109 A CA -0.391 51.597 52.037 -0.081 0.000 0.682 109 A CB 2.666 21.649 19.000 -0.027 0.000 1.278 109 A HN -0.796 7.201 8.150 -0.150 0.063 0.410 110 K N -1.270 119.118 120.400 -0.019 0.000 2.208 110 K HA 0.584 nan 4.320 nan 0.000 0.247 110 K C -0.504 176.127 176.600 0.053 0.000 0.953 110 K CA -2.552 53.777 56.287 0.069 0.000 0.837 110 K CB 1.846 34.362 32.500 0.026 0.000 1.131 110 K HN -0.038 8.191 8.250 -0.036 0.000 0.431 111 V N 2.547 122.505 119.914 0.073 0.000 2.446 111 V HA 0.021 nan 4.120 nan 0.000 0.276 111 V C -0.963 175.111 176.094 -0.033 0.000 1.030 111 V CA 1.100 63.419 62.300 0.032 0.000 1.033 111 V CB -1.297 30.544 31.823 0.031 0.000 0.993 111 V HN 0.134 8.775 8.190 0.125 -0.377 0.477 112 A N 6.887 129.667 122.820 -0.067 0.000 2.564 112 A HA 0.412 nan 4.320 nan 0.000 0.288 112 A C -1.915 175.544 177.584 -0.207 0.000 1.164 112 A CA -0.705 51.180 52.037 -0.254 0.000 0.712 112 A CB 2.669 21.399 19.000 -0.450 0.000 1.303 112 A HN -0.376 7.663 8.150 0.001 0.111 0.418 113 Y N -3.922 116.245 120.300 -0.222 0.000 3.027 113 Y HA -0.262 nan 4.550 nan 0.000 0.195 113 Y C -0.785 174.745 175.900 -0.615 0.000 1.381 113 Y CA -0.335 57.461 58.100 -0.507 0.000 1.015 113 Y CB -2.322 35.956 38.460 -0.302 0.000 1.329 113 Y HN 0.033 7.842 8.280 -0.786 0.000 0.462 114 V N 0.842 120.528 119.914 -0.380 0.000 2.267 114 V HA -0.013 nan 4.120 nan 0.000 0.254 114 V C -0.431 175.573 176.094 -0.150 0.000 1.144 114 V CA -0.964 61.220 62.300 -0.193 0.000 0.992 114 V CB -2.027 29.754 31.823 -0.069 0.000 1.199 114 V HN -0.279 7.698 8.190 -0.354 0.000 0.493 115 Y N 7.567 127.923 120.300 0.094 0.000 2.385 115 Y HA 0.161 nan 4.550 nan 0.000 0.341 115 Y C -0.474 175.461 175.900 0.059 0.000 0.965 115 Y CA -2.313 55.829 58.100 0.070 0.000 1.180 115 Y CB 0.210 38.709 38.460 0.066 0.000 1.139 115 Y HN -0.461 7.781 8.280 -0.064 0.000 0.502 116 K N 6.423 126.937 120.400 0.191 0.000 2.319 116 K HA 0.069 nan 4.320 nan 0.000 0.265 116 K C -1.408 175.262 176.600 0.116 0.000 1.000 116 K CA -2.064 54.299 56.287 0.126 0.000 0.943 116 K CB -0.974 31.580 32.500 0.090 0.000 0.950 116 K HN 0.478 8.842 8.250 0.189 0.000 0.485 117 P HA 0.084 nan 4.420 nan 0.000 0.256 117 P C -0.992 176.367 177.300 0.097 0.000 1.384 117 P CA -0.030 63.119 63.100 0.081 0.000 0.879 117 P CB 0.275 32.012 31.700 0.061 0.000 1.403 118 N N 3.719 122.491 118.700 0.120 0.000 3.303 118 N HA -0.032 nan 4.740 nan 0.000 0.304 118 N C -1.416 174.182 175.510 0.148 0.000 1.302 118 N CA -0.109 53.018 53.050 0.129 0.000 1.213 118 N CB -1.717 36.843 38.487 0.122 0.000 1.481 118 N HN -0.157 8.214 8.380 0.135 0.090 0.546 119 N N -2.413 116.374 118.700 0.145 0.000 2.471 119 N HA 0.106 nan 4.740 nan 0.000 0.270 119 N C 1.033 176.614 175.510 0.118 0.000 1.490 119 N CA -0.365 52.776 53.050 0.153 0.000 0.850 119 N CB 0.471 39.022 38.487 0.108 0.000 1.411 119 N HN -0.443 7.943 8.380 0.120 0.066 0.488 120 T N 3.926 118.524 114.554 0.074 0.000 2.737 120 T HA -0.255 nan 4.350 nan 0.000 0.269 120 T C 0.934 175.545 174.700 -0.149 0.000 1.040 120 T CA 4.728 66.772 62.100 -0.094 0.000 1.142 120 T CB -0.225 68.493 68.868 -0.249 0.000 0.861 120 T HN 0.199 8.825 8.240 0.130 -0.308 0.456 121 H N -1.678 117.413 119.070 0.035 0.000 2.517 121 H HA 0.412 nan 4.556 nan 0.000 0.282 121 H C 0.346 175.725 175.328 0.085 0.000 1.023 121 H CA -2.139 53.886 56.048 -0.038 0.000 1.169 121 H CB -0.708 28.856 29.762 -0.330 0.000 1.454 121 H HN -0.576 7.705 8.280 0.023 0.014 0.556 122 E N 1.298 121.610 120.200 0.187 0.000 2.049 122 E HA -0.521 nan 4.350 nan 0.000 0.198 122 E C 1.549 178.211 176.600 0.104 0.000 1.007 122 E CA 4.056 60.539 56.400 0.139 0.000 0.809 122 E CB -0.178 29.581 29.700 0.098 0.000 0.749 122 E HN -0.378 7.882 8.360 0.153 0.191 0.450 123 Q N -2.974 116.884 119.800 0.098 0.000 2.084 123 Q HA -0.307 nan 4.340 nan 0.000 0.202 123 Q C 2.289 178.335 176.000 0.076 0.000 0.978 123 Q CA 3.139 58.984 55.803 0.071 0.000 0.844 123 Q CB -0.841 27.937 28.738 0.066 0.000 0.898 123 Q HN 0.353 8.686 8.270 0.105 0.000 0.426 124 H N 0.594 119.684 119.070 0.034 0.000 2.319 124 H HA -0.276 nan 4.556 nan 0.000 0.297 124 H C 2.154 177.482 175.328 0.001 0.000 1.097 124 H CA 3.254 59.307 56.048 0.009 0.000 1.285 124 H CB -0.297 29.461 29.762 -0.007 0.000 1.368 124 H HN -0.154 8.268 8.280 0.237 0.000 0.495 125 L N -2.104 119.090 121.223 -0.048 0.000 2.046 125 L HA -0.373 nan 4.340 nan 0.000 0.208 125 L C 2.540 179.357 176.870 -0.089 0.000 1.077 125 L CA 3.439 58.232 54.840 -0.079 0.000 0.747 125 L CB -0.890 41.210 42.059 0.067 0.000 0.896 125 L HN -0.257 8.050 8.230 0.127 0.000 0.432 126 R N -1.631 118.839 120.500 -0.050 0.000 2.096 126 R HA -0.387 nan 4.340 nan 0.000 0.235 126 R C 2.194 178.431 176.300 -0.104 0.000 1.127 126 R CA 4.074 60.138 56.100 -0.061 0.000 0.968 126 R CB -0.186 30.093 30.300 -0.035 0.000 0.861 126 R HN 0.117 8.302 8.270 -0.012 0.078 0.440 127 K N -0.134 120.195 120.400 -0.119 0.000 2.057 127 K HA -0.309 nan 4.320 nan 0.000 0.207 127 K C 2.360 178.862 176.600 -0.164 0.000 1.049 127 K CA 3.292 59.501 56.287 -0.131 0.000 0.931 127 K CB -0.502 31.927 32.500 -0.119 0.000 0.714 127 K HN -0.080 8.014 8.250 -0.109 0.091 0.440 128 S N 0.497 116.065 115.700 -0.219 0.000 2.383 128 S HA -0.272 nan 4.470 nan 0.000 0.227 128 S C 1.937 176.457 174.600 -0.134 0.000 1.026 128 S CA 3.875 61.959 58.200 -0.192 0.000 0.981 128 S CB -0.441 62.614 63.200 -0.242 0.000 0.818 128 S HN -0.281 7.787 8.310 -0.273 0.079 0.472 129 E N 2.016 122.142 120.200 -0.123 0.000 2.106 129 E HA -0.244 nan 4.350 nan 0.000 0.192 129 E C 1.927 178.360 176.600 -0.279 0.000 0.984 129 E CA 2.816 59.145 56.400 -0.118 0.000 0.806 129 E CB -0.034 29.630 29.700 -0.061 0.000 0.750 129 E HN -0.161 8.027 8.360 -0.124 0.098 0.458 130 A N -1.049 121.623 122.820 -0.248 0.000 1.933 130 A HA -0.277 nan 4.320 nan 0.000 0.218 130 A C 2.217 179.655 177.584 -0.245 0.000 1.175 130 A CA 3.160 55.032 52.037 -0.275 0.000 0.628 130 A CB -0.857 18.029 19.000 -0.190 0.000 0.814 130 A HN 0.003 8.039 8.150 -0.189 0.000 0.444 131 Q N -0.614 119.078 119.800 -0.181 0.000 2.079 131 Q HA -0.273 nan 4.340 nan 0.000 0.200 131 Q C 2.198 178.117 176.000 -0.135 0.000 0.974 131 Q CA 2.219 57.941 55.803 -0.135 0.000 0.840 131 Q CB -0.544 28.134 28.738 -0.100 0.000 0.898 131 Q HN -0.358 7.801 8.270 -0.167 0.011 0.430 132 A N -0.559 122.175 122.820 -0.144 0.000 1.930 132 A HA -0.275 nan 4.320 nan 0.000 0.217 132 A C 2.049 179.538 177.584 -0.159 0.000 1.175 132 A CA 3.077 55.069 52.037 -0.074 0.000 0.627 132 A CB -0.732 18.301 19.000 0.055 0.000 0.815 132 A HN -0.403 7.657 8.150 -0.151 0.000 0.443 133 K N -1.434 118.662 120.400 -0.506 0.000 2.001 133 K HA -0.335 nan 4.320 nan 0.000 0.208 133 K C 2.868 179.316 176.600 -0.253 0.000 1.048 133 K CA 3.591 59.494 56.287 -0.639 0.000 0.932 133 K CB 0.052 31.998 32.500 -0.924 0.000 0.715 133 K HN -0.128 7.798 8.250 -0.540 0.000 0.437 134 K N -1.958 118.314 120.400 -0.214 0.000 2.209 134 K HA -0.245 nan 4.320 nan 0.000 0.204 134 K C 2.768 179.324 176.600 -0.072 0.000 1.048 134 K CA 2.737 58.950 56.287 -0.123 0.000 0.940 134 K CB -0.475 31.957 32.500 -0.113 0.000 0.729 134 K HN -0.237 7.860 8.250 -0.255 0.000 0.451 135 E N -1.831 118.330 120.200 -0.065 0.000 2.489 135 E HA -0.058 nan 4.350 nan 0.000 0.193 135 E C -0.804 175.798 176.600 0.003 0.000 1.057 135 E CA -0.131 56.252 56.400 -0.027 0.000 0.866 135 E CB -0.069 29.617 29.700 -0.024 0.000 0.916 135 E HN -0.566 7.634 8.360 -0.092 0.105 0.500 136 K N -3.614 116.798 120.400 0.019 0.000 3.077 136 K HA -0.396 nan 4.320 nan 0.000 0.264 136 K C -0.493 176.157 176.600 0.084 0.000 1.008 136 K CA 0.335 56.669 56.287 0.078 0.000 0.740 136 K CB -2.912 29.617 32.500 0.049 0.000 1.273 136 K HN -0.133 7.886 8.250 -0.017 0.221 0.477 137 L N -1.649 119.636 121.223 0.104 0.000 2.331 137 L HA 0.062 nan 4.340 nan 0.000 0.278 137 L C 0.964 177.777 176.870 -0.095 0.000 1.106 137 L CA 0.336 55.190 54.840 0.024 0.000 0.824 137 L CB 0.459 42.527 42.059 0.014 0.000 1.142 137 L HN 0.113 8.427 8.230 0.139 0.000 0.443 138 N N 2.927 121.485 118.700 -0.237 0.000 1.537 138 N HA -0.579 nan 4.740 nan 0.000 0.143 138 N C 2.311 177.276 175.510 -0.909 0.000 0.407 138 N CA 3.258 55.900 53.050 -0.680 0.000 1.184 138 N CB -1.325 36.629 38.487 -0.888 0.000 1.383 138 N HN 0.535 8.838 8.380 -0.128 0.000 0.425 139 I N 0.519 120.403 120.570 -1.143 0.000 2.399 139 I HA -0.385 nan 4.170 nan 0.000 0.254 139 I C 1.211 176.875 176.117 -0.756 0.000 1.146 139 I CA 3.307 64.040 61.300 -0.944 0.000 1.412 139 I CB -0.079 37.279 38.000 -1.069 0.000 1.076 139 I HN -0.306 7.243 8.210 -1.102 0.000 0.432 140 W N -1.323 119.861 121.300 -0.195 0.000 3.388 140 W HA -0.015 nan 4.660 nan 0.000 0.324 140 W C -0.097 176.378 176.519 -0.072 0.000 1.250 140 W CA -0.862 56.417 57.345 -0.109 0.000 1.809 140 W CB 0.116 29.511 29.460 -0.109 0.000 1.083 140 W HN 0.280 8.054 8.180 -0.424 0.151 0.685 141 S N 0.000 115.740 115.700 0.067 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.246 58.200 0.077 0.000 1.107 141 S CB 0.000 63.235 63.200 0.058 0.000 0.593 141 S HN 0.000 8.106 8.310 -0.051 0.174 0.517