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 1tyf_1_F DATA FIRST_RESID 11 DATA SEQUENCE SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL EAENPEKDIY DATA SEQUENCE LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA FLLTAGAKGK DATA SEQUENCE RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN ELMALHTGQS DATA SEQUENCE LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.598 174.600 -0.003 0.000 1.055 11 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 11 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 12 R N 1.144 121.640 120.500 -0.007 0.000 2.922 12 R HA 0.832 5.172 4.340 0.001 0.000 0.256 12 R C 0.135 176.429 176.300 -0.009 0.000 1.138 12 R CA -0.516 55.582 56.100 -0.004 0.000 0.995 12 R CB 0.272 30.568 30.300 -0.007 0.000 1.226 12 R HN 0.192 nan 8.270 nan 0.000 0.481 13 G N 0.366 109.164 108.800 -0.004 0.000 2.415 13 G HA2 0.146 4.106 3.960 0.001 0.000 0.269 13 G HA3 0.146 4.106 3.960 0.001 0.000 0.269 13 G C -0.442 174.431 174.900 -0.044 0.000 1.209 13 G CA -0.574 44.512 45.100 -0.023 0.000 0.835 13 G HN 0.505 nan 8.290 nan 0.000 0.534 14 E N 1.396 121.545 120.200 -0.085 0.000 2.562 14 E HA -0.038 4.313 4.350 0.001 0.000 0.241 14 E C 0.316 176.902 176.600 -0.022 0.000 1.136 14 E CA 0.152 56.514 56.400 -0.063 0.000 0.952 14 E CB 0.330 29.973 29.700 -0.095 0.000 0.975 14 E HN 0.213 nan 8.360 nan 0.000 0.494 15 R N 2.017 122.514 120.500 -0.005 0.000 3.641 15 R HA 0.003 4.343 4.340 0.001 0.000 0.189 15 R C 0.865 177.191 176.300 0.044 0.000 1.706 15 R CA 0.084 56.196 56.100 0.021 0.000 1.311 15 R CB -0.839 29.470 30.300 0.015 0.000 1.330 15 R HN 0.349 nan 8.270 nan 0.000 0.727 16 S N -1.026 114.719 115.700 0.074 0.000 2.666 16 S HA 0.206 4.676 4.470 0.001 0.000 0.239 16 S C 0.654 175.373 174.600 0.197 0.000 1.031 16 S CA -0.387 57.865 58.200 0.086 0.000 1.015 16 S CB 0.299 63.526 63.200 0.046 0.000 0.981 16 S HN 0.457 nan 8.310 nan 0.000 0.547 17 F N 1.054 121.002 119.950 -0.004 0.000 1.649 17 F HA 0.163 4.691 4.527 0.001 0.000 0.334 17 F C -1.855 173.951 175.800 0.009 0.000 1.185 17 F CA 1.022 59.026 58.000 0.007 0.000 1.231 17 F CB -0.044 38.965 39.000 0.014 0.000 1.896 17 F HN 0.306 nan 8.300 nan 0.000 0.163 18 D N 0.214 120.712 120.400 0.163 0.000 2.991 18 D HA 0.029 4.669 4.640 0.001 0.000 0.135 18 D C 0.227 176.572 176.300 0.075 0.000 0.838 18 D CA 0.449 54.472 54.000 0.039 0.000 1.325 18 D CB -0.858 39.923 40.800 -0.033 0.000 5.251 18 D HN 0.200 nan 8.370 nan 0.000 0.705 19 I N 3.982 124.520 120.570 -0.054 0.000 2.113 19 I HA -0.226 3.945 4.170 0.001 0.000 0.242 19 I C 1.644 177.759 176.117 -0.002 0.000 1.064 19 I CA 1.863 63.094 61.300 -0.114 0.000 1.320 19 I CB -0.597 37.192 38.000 -0.353 0.000 1.028 19 I HN 0.629 nan 8.210 nan 0.000 0.406 20 Y N 0.419 120.766 120.300 0.079 0.000 2.256 20 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 20 Y C 2.784 178.776 175.900 0.154 0.000 1.155 20 Y CA 1.468 59.653 58.100 0.142 0.000 1.203 20 Y CB -1.276 37.241 38.460 0.094 0.000 0.980 20 Y HN 0.176 nan 8.280 nan 0.000 0.530 21 S N -0.591 115.258 115.700 0.249 0.000 2.387 21 S HA -0.122 4.349 4.470 0.001 0.000 0.226 21 S C 2.119 176.966 174.600 0.412 0.000 1.026 21 S CA 0.617 58.920 58.200 0.172 0.000 0.972 21 S CB -0.109 62.956 63.200 -0.225 0.000 0.814 21 S HN 0.300 nan 8.310 nan 0.000 0.477 22 R N 1.233 121.994 120.500 0.435 0.000 2.092 22 R HA 0.109 4.450 4.340 0.001 0.000 0.231 22 R C 2.076 178.515 176.300 0.232 0.000 1.119 22 R CA 0.926 57.218 56.100 0.319 0.000 0.970 22 R CB -0.753 29.658 30.300 0.186 0.000 0.864 22 R HN 0.410 nan 8.270 nan 0.000 0.440 23 L N 0.316 121.687 121.223 0.246 0.000 2.109 23 L HA -0.163 4.177 4.340 0.001 0.000 0.207 23 L C 2.387 179.396 176.870 0.232 0.000 1.086 23 L CA 0.492 55.475 54.840 0.239 0.000 0.760 23 L CB -0.438 41.823 42.059 0.337 0.000 0.910 23 L HN 0.148 nan 8.230 nan 0.000 0.437 24 L N 0.781 122.159 121.223 0.258 0.000 2.127 24 L HA -0.232 4.108 4.340 0.001 0.000 0.211 24 L C 2.485 179.503 176.870 0.246 0.000 1.089 24 L CA 1.743 56.723 54.840 0.233 0.000 0.757 24 L CB -0.585 41.601 42.059 0.211 0.000 0.899 24 L HN 0.131 nan 8.230 nan 0.000 0.434 25 K N -0.705 119.845 120.400 0.249 0.000 2.281 25 K HA -0.153 4.168 4.320 0.001 0.000 0.203 25 K C 0.983 177.682 176.600 0.165 0.000 1.046 25 K CA 1.328 57.747 56.287 0.220 0.000 0.938 25 K CB 0.095 32.710 32.500 0.192 0.000 0.737 25 K HN 0.267 nan 8.250 nan 0.000 0.458 26 E N 0.688 120.985 120.200 0.161 0.000 2.451 26 E HA 0.085 4.436 4.350 0.001 0.000 0.194 26 E C -0.589 176.123 176.600 0.188 0.000 1.027 26 E CA -0.052 56.433 56.400 0.142 0.000 0.914 26 E CB 0.369 30.136 29.700 0.113 0.000 1.054 26 E HN 0.219 nan 8.360 nan 0.000 0.461 27 R N -0.479 120.133 120.500 0.188 0.000 3.423 27 R HA -0.125 4.215 4.340 0.001 0.000 0.271 27 R C -0.596 175.842 176.300 0.230 0.000 1.093 27 R CA 0.317 56.527 56.100 0.184 0.000 0.730 27 R CB -2.325 28.065 30.300 0.149 0.000 1.190 27 R HN -0.071 nan 8.270 nan 0.000 0.437 28 V N 1.823 121.850 119.914 0.189 0.000 2.495 28 V HA 0.588 4.708 4.120 0.001 0.000 0.298 28 V C 0.462 176.547 176.094 -0.015 0.000 1.031 28 V CA -0.528 61.843 62.300 0.119 0.000 0.871 28 V CB 2.281 34.145 31.823 0.068 0.000 0.988 28 V HN 0.158 nan 8.190 nan 0.000 0.432 29 I N 4.367 124.873 120.570 -0.107 0.000 2.608 29 I HA 0.539 4.709 4.170 0.001 0.000 0.295 29 I C -1.200 174.779 176.117 -0.230 0.000 1.049 29 I CA -0.413 60.833 61.300 -0.089 0.000 1.063 29 I CB 2.309 40.319 38.000 0.017 0.000 1.248 29 I HN 0.411 nan 8.210 nan 0.000 0.424 30 F N 5.892 125.901 119.950 0.099 0.000 2.480 30 F HA 0.513 5.041 4.527 0.001 0.000 0.329 30 F C -0.365 175.455 175.800 0.033 0.000 1.091 30 F CA -0.858 57.193 58.000 0.086 0.000 0.972 30 F CB 1.653 40.653 39.000 0.001 0.000 1.150 30 F HN 0.118 nan 8.300 nan 0.000 0.467 31 L N 3.269 124.641 121.223 0.249 0.000 2.377 31 L HA 0.608 4.948 4.340 0.001 0.000 0.270 31 L C -1.077 175.884 176.870 0.153 0.000 0.991 31 L CA -0.055 54.876 54.840 0.150 0.000 0.851 31 L CB 0.520 42.654 42.059 0.123 0.000 1.218 31 L HN 0.630 nan 8.230 nan 0.000 0.420 32 T N 3.255 117.871 114.554 0.103 0.000 2.886 32 T HA 0.823 5.174 4.350 0.001 0.000 0.292 32 T C 0.034 174.767 174.700 0.054 0.000 1.012 32 T CA 0.109 62.258 62.100 0.082 0.000 0.982 32 T CB 1.787 70.687 68.868 0.053 0.000 1.018 32 T HN 1.192 nan 8.240 nan 0.000 0.451 33 G N 2.301 111.134 108.800 0.055 0.000 2.681 33 G HA2 -0.116 3.844 3.960 0.001 0.000 0.220 33 G HA3 -0.116 3.844 3.960 0.001 0.000 0.220 33 G C -0.540 174.386 174.900 0.044 0.000 1.353 33 G CA -0.694 44.432 45.100 0.043 0.000 0.872 33 G HN 0.803 nan 8.290 nan 0.000 0.557 34 Q N -0.464 119.359 119.800 0.038 0.000 2.300 34 Q HA 0.432 4.773 4.340 0.001 0.000 0.280 34 Q C 0.806 176.830 176.000 0.039 0.000 1.033 34 Q CA 0.509 56.334 55.803 0.038 0.000 0.903 34 Q CB 1.159 29.918 28.738 0.034 0.000 1.195 34 Q HN 1.832 nan 8.270 nan 0.000 0.386 35 V N 2.528 122.466 119.914 0.039 0.000 2.498 35 V HA 0.718 4.839 4.120 0.001 0.000 0.279 35 V C -0.496 175.616 176.094 0.030 0.000 1.048 35 V CA -0.306 62.016 62.300 0.037 0.000 0.967 35 V CB 1.409 33.256 31.823 0.039 0.000 0.988 35 V HN 0.870 nan 8.190 nan 0.000 0.473 36 E N 3.316 123.534 120.200 0.030 0.000 2.388 36 E HA 0.208 4.559 4.350 0.001 0.000 0.280 36 E C -0.235 176.370 176.600 0.008 0.000 1.019 36 E CA -0.337 56.080 56.400 0.028 0.000 0.806 36 E CB 1.943 31.674 29.700 0.052 0.000 1.246 36 E HN 0.668 nan 8.360 nan 0.000 0.443 37 D N 1.326 121.704 120.400 -0.036 0.000 2.268 37 D HA -0.242 4.399 4.640 0.001 0.000 0.189 37 D C 1.436 177.598 176.300 -0.230 0.000 1.010 37 D CA 2.513 56.417 54.000 -0.159 0.000 0.862 37 D CB -0.344 40.288 40.800 -0.280 0.000 0.943 37 D HN 0.538 nan 8.370 nan 0.000 0.451 38 H N -0.477 118.595 119.070 0.004 0.000 2.299 38 H HA -0.074 4.483 4.556 0.001 0.000 0.302 38 H C 2.151 177.479 175.328 0.000 0.000 1.078 38 H CA 1.804 57.853 56.048 0.001 0.000 1.323 38 H CB -0.336 29.424 29.762 -0.002 0.000 1.381 38 H HN 0.248 nan 8.280 nan 0.000 0.498 39 M N -0.019 119.638 119.600 0.096 0.000 2.279 39 M HA 0.072 4.553 4.480 0.001 0.000 0.264 39 M C 2.300 178.618 176.300 0.030 0.000 1.062 39 M CA 1.842 57.173 55.300 0.051 0.000 1.099 39 M CB -0.369 32.256 32.600 0.042 0.000 1.394 39 M HN 0.173 nan 8.290 nan 0.000 0.426 40 A N 0.735 123.565 122.820 0.016 0.000 1.929 40 A HA -0.099 4.222 4.320 0.001 0.000 0.216 40 A C 2.239 179.823 177.584 -0.000 0.000 1.176 40 A CA 1.713 53.756 52.037 0.010 0.000 0.628 40 A CB -1.016 17.983 19.000 -0.002 0.000 0.816 40 A HN 0.621 nan 8.150 nan 0.000 0.444 41 N N 0.234 118.920 118.700 -0.023 0.000 2.104 41 N HA -0.153 4.588 4.740 0.001 0.000 0.190 41 N C 1.574 177.087 175.510 0.005 0.000 1.024 41 N CA 1.417 54.453 53.050 -0.022 0.000 0.853 41 N CB -0.474 37.985 38.487 -0.047 0.000 1.008 41 N HN 0.230 nan 8.380 nan 0.000 0.424 42 L N 1.338 122.570 121.223 0.014 0.000 1.971 42 L HA -0.099 4.242 4.340 0.001 0.000 0.215 42 L C 2.292 179.175 176.870 0.021 0.000 1.072 42 L CA 1.424 56.273 54.840 0.015 0.000 0.758 42 L CB -1.237 40.830 42.059 0.014 0.000 0.889 42 L HN 0.246 nan 8.230 nan 0.000 0.433 43 I N -1.637 118.949 120.570 0.027 0.000 2.208 43 I HA -0.318 3.853 4.170 0.001 0.000 0.245 43 I C 2.348 178.490 176.117 0.043 0.000 1.097 43 I CA 1.019 62.342 61.300 0.039 0.000 1.363 43 I CB -0.346 37.679 38.000 0.043 0.000 1.051 43 I HN 0.067 nan 8.210 nan 0.000 0.413 44 V N 0.840 120.775 119.914 0.034 0.000 2.343 44 V HA -0.290 3.830 4.120 0.001 0.000 0.247 44 V C 2.679 178.804 176.094 0.051 0.000 1.051 44 V CA 1.964 64.286 62.300 0.036 0.000 1.036 44 V CB -1.046 30.787 31.823 0.018 0.000 0.654 44 V HN 0.511 nan 8.190 nan 0.000 0.451 45 A N -0.747 122.100 122.820 0.045 0.000 1.933 45 A HA -0.267 4.054 4.320 0.001 0.000 0.218 45 A C 2.188 179.834 177.584 0.104 0.000 1.175 45 A CA 1.818 53.891 52.037 0.060 0.000 0.628 45 A CB -0.423 18.593 19.000 0.027 0.000 0.814 45 A HN 0.638 nan 8.150 nan 0.000 0.444 46 Q N -0.987 118.865 119.800 0.086 0.000 2.079 46 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 46 Q C 2.223 178.332 176.000 0.181 0.000 0.974 46 Q CA 1.566 57.448 55.803 0.133 0.000 0.840 46 Q CB -0.273 28.518 28.738 0.089 0.000 0.898 46 Q HN 0.702 nan 8.270 nan 0.000 0.430 47 M N 0.319 119.989 119.600 0.116 0.000 2.067 47 M HA -0.179 4.302 4.480 0.001 0.000 0.260 47 M C 2.215 178.577 176.300 0.103 0.000 1.069 47 M CA 1.467 56.821 55.300 0.090 0.000 1.117 47 M CB -0.344 32.292 32.600 0.061 0.000 1.334 47 M HN 0.223 nan 8.290 nan 0.000 0.407 48 L N -0.861 120.431 121.223 0.115 0.000 2.042 48 L HA -0.241 4.099 4.340 0.001 0.000 0.210 48 L C 2.521 179.471 176.870 0.133 0.000 1.076 48 L CA 1.313 56.222 54.840 0.115 0.000 0.749 48 L CB -0.745 41.378 42.059 0.107 0.000 0.893 48 L HN 0.232 nan 8.230 nan 0.000 0.432 49 F N 0.668 120.637 119.950 0.033 0.000 2.102 49 F HA -0.219 4.308 4.527 0.001 0.000 0.298 49 F C 2.236 178.056 175.800 0.033 0.000 1.105 49 F CA 1.508 59.528 58.000 0.034 0.000 1.239 49 F CB -0.250 38.771 39.000 0.036 0.000 0.991 49 F HN -0.144 nan 8.300 nan 0.000 0.474 50 L N 0.187 121.425 121.223 0.026 0.000 2.012 50 L HA -0.246 4.095 4.340 0.001 0.000 0.210 50 L C 2.587 179.375 176.870 -0.136 0.000 1.073 50 L CA 2.067 56.855 54.840 -0.087 0.000 0.748 50 L CB -0.985 41.105 42.059 0.050 0.000 0.891 50 L HN 0.287 nan 8.230 nan 0.000 0.431 51 E N 0.454 120.615 120.200 -0.065 0.000 2.049 51 E HA -0.294 4.057 4.350 0.001 0.000 0.198 51 E C 2.172 178.715 176.600 -0.096 0.000 1.007 51 E CA 1.532 57.895 56.400 -0.062 0.000 0.809 51 E CB -0.052 29.641 29.700 -0.011 0.000 0.749 51 E HN 0.458 nan 8.360 nan 0.000 0.450 52 A N 1.125 123.879 122.820 -0.110 0.000 1.978 52 A HA -0.207 4.114 4.320 0.001 0.000 0.220 52 A C 1.985 179.454 177.584 -0.191 0.000 1.170 52 A CA 1.557 53.520 52.037 -0.122 0.000 0.636 52 A CB -0.443 18.499 19.000 -0.097 0.000 0.810 52 A HN 0.282 nan 8.150 nan 0.000 0.448 53 E N -0.642 119.367 120.200 -0.317 0.000 2.106 53 E HA -0.083 4.268 4.350 0.001 0.000 0.192 53 E C 0.083 176.587 176.600 -0.159 0.000 0.984 53 E CA 0.748 56.968 56.400 -0.301 0.000 0.806 53 E CB -0.003 29.441 29.700 -0.426 0.000 0.750 53 E HN 0.582 nan 8.360 nan 0.000 0.458 54 N N -1.044 117.579 118.700 -0.129 0.000 3.261 54 N HA 0.051 4.792 4.740 0.001 0.000 0.227 54 N C -2.679 172.786 175.510 -0.075 0.000 1.338 54 N CA -0.816 52.184 53.050 -0.083 0.000 0.833 54 N CB 1.153 39.602 38.487 -0.065 0.000 1.606 54 N HN -0.281 nan 8.380 nan 0.000 0.649 55 P HA 0.043 nan 4.420 nan 0.000 0.230 55 P C 0.588 177.849 177.300 -0.065 0.000 1.158 55 P CA 0.935 63.995 63.100 -0.067 0.000 0.769 55 P CB 0.689 32.351 31.700 -0.064 0.000 0.807 56 E N -0.670 119.496 120.200 -0.056 0.000 2.166 56 E HA 0.075 4.426 4.350 0.001 0.000 0.192 56 E C 0.654 177.224 176.600 -0.051 0.000 0.967 56 E CA 0.477 56.847 56.400 -0.051 0.000 0.840 56 E CB -0.225 29.452 29.700 -0.039 0.000 0.795 56 E HN 0.104 nan 8.360 nan 0.000 0.470 57 K N 1.577 121.949 120.400 -0.047 0.000 2.382 57 K HA 0.026 4.346 4.320 0.001 0.000 0.275 57 K C -0.589 175.959 176.600 -0.087 0.000 1.009 57 K CA -0.303 55.958 56.287 -0.044 0.000 0.970 57 K CB 0.478 32.967 32.500 -0.018 0.000 0.934 57 K HN 0.005 nan 8.250 nan 0.000 0.479 58 D N 2.042 122.372 120.400 -0.117 0.000 2.400 58 D HA 0.112 4.753 4.640 0.001 0.000 0.238 58 D C 0.006 176.049 176.300 -0.429 0.000 1.157 58 D CA 0.341 54.178 54.000 -0.271 0.000 0.889 58 D CB 0.556 41.165 40.800 -0.319 0.000 1.199 58 D HN 0.276 nan 8.370 nan 0.000 0.436 59 I N 1.521 121.791 120.570 -0.500 0.000 2.530 59 I HA 0.236 4.406 4.170 0.001 0.000 0.297 59 I C -0.845 174.874 176.117 -0.662 0.000 1.011 59 I CA -0.902 60.142 61.300 -0.426 0.000 1.107 59 I CB 1.220 39.111 38.000 -0.181 0.000 1.285 59 I HN 0.184 nan 8.210 nan 0.000 0.436 60 Y N 5.864 126.151 120.300 -0.022 0.000 2.328 60 Y HA 0.492 5.042 4.550 0.001 0.000 0.337 60 Y C -0.457 175.389 175.900 -0.090 0.000 0.966 60 Y CA -0.819 57.237 58.100 -0.072 0.000 1.136 60 Y CB 1.482 39.911 38.460 -0.051 0.000 1.170 60 Y HN 0.294 nan 8.280 nan 0.000 0.470 61 L N 5.011 126.214 121.223 -0.033 0.000 2.295 61 L HA 0.481 4.821 4.340 0.001 0.000 0.281 61 L C -1.645 175.187 176.870 -0.064 0.000 1.018 61 L CA -0.897 53.926 54.840 -0.028 0.000 0.841 61 L CB -0.020 42.030 42.059 -0.014 0.000 1.218 61 L HN 0.463 nan 8.230 nan 0.000 0.424 62 Y N 5.664 125.922 120.300 -0.069 0.000 2.404 62 Y HA 0.433 4.983 4.550 0.001 0.000 0.344 62 Y C 0.218 176.195 175.900 0.129 0.000 0.995 62 Y CA 0.105 58.231 58.100 0.043 0.000 1.201 62 Y CB 0.746 39.241 38.460 0.057 0.000 1.151 62 Y HN 0.424 nan 8.280 nan 0.000 0.517 63 I N 4.107 124.808 120.570 0.217 0.000 2.354 63 I HA 0.253 4.423 4.170 0.001 0.000 0.292 63 I C -0.428 175.800 176.117 0.186 0.000 0.989 63 I CA -0.639 60.770 61.300 0.182 0.000 1.188 63 I CB 1.328 39.397 38.000 0.115 0.000 1.342 63 I HN 0.550 nan 8.210 nan 0.000 0.457 64 N N 4.650 123.453 118.700 0.172 0.000 2.640 64 N HA 0.350 5.091 4.740 0.001 0.000 0.262 64 N C -1.557 174.016 175.510 0.105 0.000 1.174 64 N CA -0.175 52.958 53.050 0.138 0.000 0.791 64 N CB 1.358 39.932 38.487 0.145 0.000 1.279 64 N HN 0.606 nan 8.380 nan 0.000 0.535 65 S N 2.844 118.597 115.700 0.089 0.000 2.537 65 S HA 0.594 5.064 4.470 0.001 0.000 0.271 65 S C -2.576 172.058 174.600 0.056 0.000 1.148 65 S CA -0.983 57.259 58.200 0.071 0.000 0.868 65 S CB 1.807 65.051 63.200 0.073 0.000 1.115 65 S HN 0.303 nan 8.310 nan 0.000 0.461 66 P HA 0.329 nan 4.420 nan 0.000 0.251 66 P C 0.896 178.203 177.300 0.011 0.000 1.223 66 P CA 0.956 64.075 63.100 0.031 0.000 0.796 66 P CB 0.085 31.808 31.700 0.039 0.000 1.068 67 G N -1.082 107.733 108.800 0.026 0.000 2.378 67 G HA2 0.312 4.273 3.960 0.001 0.000 0.198 67 G HA3 0.312 4.273 3.960 0.001 0.000 0.198 67 G C -0.273 174.648 174.900 0.034 0.000 1.223 67 G CA -0.214 44.901 45.100 0.025 0.000 1.088 67 G HN 0.573 nan 8.290 nan 0.000 0.530 68 G N -2.686 106.135 108.800 0.036 0.000 2.373 68 G HA2 0.500 4.461 3.960 0.001 0.000 0.250 68 G HA3 0.500 4.461 3.960 0.001 0.000 0.250 68 G C -0.528 174.383 174.900 0.017 0.000 1.304 68 G CA 0.599 45.717 45.100 0.030 0.000 0.948 68 G HN 1.868 nan 8.290 nan 0.000 0.474 69 V N 2.235 122.155 119.914 0.010 0.000 2.493 69 V HA 0.130 4.251 4.120 0.001 0.000 0.292 69 V C 2.028 178.105 176.094 -0.027 0.000 1.016 69 V CA 0.506 62.803 62.300 -0.005 0.000 1.097 69 V CB 0.384 32.207 31.823 -0.001 0.000 0.947 69 V HN 0.590 nan 8.190 nan 0.000 0.479 70 I N 3.570 124.111 120.570 -0.049 0.000 2.127 70 I HA -0.243 3.927 4.170 0.001 0.000 0.241 70 I C 2.606 178.666 176.117 -0.096 0.000 1.075 70 I CA 2.092 63.332 61.300 -0.100 0.000 1.334 70 I CB -0.429 37.498 38.000 -0.122 0.000 1.040 70 I HN 0.817 nan 8.210 nan 0.000 0.405 71 T N 0.262 114.777 114.554 -0.065 0.000 2.759 71 T HA -0.182 4.169 4.350 0.001 0.000 0.269 71 T C 1.873 176.551 174.700 -0.036 0.000 1.042 71 T CA 1.651 63.720 62.100 -0.051 0.000 1.140 71 T CB -0.122 68.723 68.868 -0.037 0.000 0.864 71 T HN 0.461 nan 8.240 nan 0.000 0.455 72 A N 0.450 123.252 122.820 -0.030 0.000 1.898 72 A HA 0.215 4.535 4.320 0.001 0.000 0.216 72 A C 2.621 180.205 177.584 -0.000 0.000 1.181 72 A CA 1.803 53.828 52.037 -0.020 0.000 0.620 72 A CB -1.331 17.659 19.000 -0.017 0.000 0.819 72 A HN 0.581 nan 8.150 nan 0.000 0.442 73 G N -0.966 107.831 108.800 -0.006 0.000 2.408 73 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 73 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 73 G C 1.420 176.358 174.900 0.064 0.000 1.150 73 G CA 1.194 46.309 45.100 0.026 0.000 0.776 73 G HN 0.330 nan 8.290 nan 0.000 0.542 74 M N 2.061 121.666 119.600 0.008 0.000 2.296 74 M HA -0.035 4.446 4.480 0.001 0.000 0.265 74 M C 2.856 179.224 176.300 0.115 0.000 1.064 74 M CA 1.369 56.707 55.300 0.062 0.000 1.109 74 M CB -1.074 31.508 32.600 -0.029 0.000 1.396 74 M HN 0.421 nan 8.290 nan 0.000 0.430 75 S N 0.232 115.965 115.700 0.056 0.000 2.419 75 S HA -0.069 4.401 4.470 0.001 0.000 0.233 75 S C 1.874 176.512 174.600 0.063 0.000 1.016 75 S CA 0.879 59.102 58.200 0.039 0.000 0.974 75 S CB -0.612 62.589 63.200 0.002 0.000 0.786 75 S HN 0.520 nan 8.310 nan 0.000 0.492 76 I N -0.476 120.150 120.570 0.094 0.000 2.429 76 I HA 0.016 4.186 4.170 0.001 0.000 0.247 76 I C 2.466 178.664 176.117 0.135 0.000 1.099 76 I CA 1.150 62.509 61.300 0.098 0.000 1.422 76 I CB -0.692 37.367 38.000 0.099 0.000 1.112 76 I HN 0.254 nan 8.210 nan 0.000 0.430 77 Y N 2.525 122.880 120.300 0.091 0.000 2.114 77 Y HA -0.361 4.189 4.550 0.001 0.000 0.282 77 Y C 2.142 178.107 175.900 0.109 0.000 1.165 77 Y CA 2.089 60.267 58.100 0.129 0.000 1.148 77 Y CB -0.315 38.296 38.460 0.251 0.000 0.972 77 Y HN 0.173 nan 8.280 nan 0.000 0.504 78 D N -0.914 119.627 120.400 0.235 0.000 2.144 78 D HA -0.142 4.499 4.640 0.001 0.000 0.199 78 D C 2.152 178.486 176.300 0.058 0.000 0.984 78 D CA 1.883 55.966 54.000 0.139 0.000 0.834 78 D CB -0.369 40.524 40.800 0.155 0.000 0.955 78 D HN 0.414 nan 8.370 nan 0.000 0.465 79 T N 0.340 114.921 114.554 0.046 0.000 2.777 79 T HA -0.072 4.278 4.350 0.001 0.000 0.266 79 T C 2.125 176.866 174.700 0.068 0.000 1.040 79 T CA 0.781 62.920 62.100 0.065 0.000 1.141 79 T CB -0.102 68.791 68.868 0.041 0.000 0.868 79 T HN 0.136 nan 8.240 nan 0.000 0.444 80 M N 0.920 120.512 119.600 -0.014 0.000 2.080 80 M HA -0.145 4.335 4.480 0.001 0.000 0.260 80 M C 2.568 178.814 176.300 -0.089 0.000 1.068 80 M CA 1.416 56.675 55.300 -0.067 0.000 1.109 80 M CB -0.387 32.134 32.600 -0.131 0.000 1.342 80 M HN 0.070 nan 8.290 nan 0.000 0.405 81 Q N -0.717 118.992 119.800 -0.152 0.000 2.167 81 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 81 Q C 1.840 177.843 176.000 0.006 0.000 0.970 81 Q CA 1.493 57.224 55.803 -0.121 0.000 0.855 81 Q CB -0.576 28.049 28.738 -0.189 0.000 0.911 81 Q HN 0.534 nan 8.270 nan 0.000 0.438 82 F N 1.447 121.350 119.950 -0.078 0.000 2.219 82 F HA 0.062 4.589 4.527 0.001 0.000 0.294 82 F C 1.164 176.938 175.800 -0.042 0.000 1.086 82 F CA -0.129 57.844 58.000 -0.044 0.000 1.330 82 F CB 0.127 39.112 39.000 -0.025 0.000 1.047 82 F HN -0.024 nan 8.300 nan 0.000 0.495 83 I N -0.348 120.266 120.570 0.074 0.000 2.892 83 I HA 0.003 4.174 4.170 0.001 0.000 0.287 83 I C 1.165 177.198 176.117 -0.139 0.000 1.205 83 I CA -0.390 60.890 61.300 -0.033 0.000 1.409 83 I CB 0.643 38.667 38.000 0.041 0.000 1.367 83 I HN 0.092 nan 8.210 nan 0.000 0.597 84 K N 2.911 123.223 120.400 -0.147 0.000 2.026 84 K HA 0.026 4.346 4.320 0.001 0.000 0.208 84 K C -1.507 175.030 176.600 -0.104 0.000 1.048 84 K CA 0.726 56.931 56.287 -0.137 0.000 0.929 84 K CB -1.517 30.911 32.500 -0.120 0.000 0.713 84 K HN 0.640 nan 8.250 nan 0.000 0.439 85 P HA 0.002 nan 4.420 nan 0.000 0.269 85 P C -0.934 176.305 177.300 -0.101 0.000 1.209 85 P CA 0.246 63.290 63.100 -0.093 0.000 0.776 85 P CB 0.500 32.146 31.700 -0.091 0.000 0.876 86 D N 1.046 121.380 120.400 -0.111 0.000 2.390 86 D HA 0.138 4.778 4.640 0.001 0.000 0.249 86 D C -0.190 176.018 176.300 -0.153 0.000 1.144 86 D CA 0.103 54.035 54.000 -0.114 0.000 0.880 86 D CB 0.491 41.231 40.800 -0.099 0.000 1.182 86 D HN -0.027 nan 8.370 nan 0.000 0.451 87 V N 2.795 122.630 119.914 -0.131 0.000 2.304 87 V HA 0.127 4.248 4.120 0.001 0.000 0.269 87 V C 0.523 176.543 176.094 -0.123 0.000 1.036 87 V CA -0.518 61.697 62.300 -0.143 0.000 0.840 87 V CB 1.012 32.774 31.823 -0.102 0.000 1.036 87 V HN 0.487 nan 8.190 nan 0.000 0.466 88 S N 4.670 120.279 115.700 -0.151 0.000 2.545 88 S HA 0.493 4.964 4.470 0.001 0.000 0.275 88 S C 0.319 174.918 174.600 -0.001 0.000 1.299 88 S CA -0.338 57.848 58.200 -0.023 0.000 1.048 88 S CB 0.740 63.985 63.200 0.075 0.000 0.938 88 S HN 0.894 nan 8.310 nan 0.000 0.496 89 T N 2.686 117.259 114.554 0.031 0.000 2.855 89 T HA 0.720 5.070 4.350 0.001 0.000 0.281 89 T C -0.428 174.301 174.700 0.048 0.000 1.007 89 T CA -0.753 61.348 62.100 0.001 0.000 1.009 89 T CB 0.725 69.582 68.868 -0.018 0.000 0.983 89 T HN 0.525 nan 8.240 nan 0.000 0.455 90 I N 1.940 122.467 120.570 -0.073 0.000 2.500 90 I HA 0.341 4.512 4.170 0.001 0.000 0.286 90 I C -0.127 175.995 176.117 0.008 0.000 1.063 90 I CA -0.826 60.425 61.300 -0.081 0.000 1.062 90 I CB 1.713 39.426 38.000 -0.478 0.000 1.223 90 I HN 0.863 nan 8.210 nan 0.000 0.435 91 C N 9.003 128.356 119.300 0.088 0.000 2.347 91 C HA 0.783 5.243 4.460 0.001 0.000 0.353 91 C C 0.197 175.278 174.990 0.152 0.000 1.273 91 C CA -0.519 58.570 59.018 0.119 0.000 1.861 91 C CB -0.366 27.432 27.740 0.097 0.000 2.420 91 C HN 0.819 nan 8.230 nan 0.000 0.542 92 M N 6.569 126.277 119.600 0.181 0.000 2.263 92 M HA 0.654 5.134 4.480 0.001 0.000 0.295 92 M C 0.478 176.860 176.300 0.136 0.000 1.028 92 M CA 0.384 55.790 55.300 0.176 0.000 0.921 92 M CB 1.586 34.330 32.600 0.240 0.000 1.601 92 M HN 1.117 nan 8.290 nan 0.000 0.440 93 G N 3.003 111.866 108.800 0.105 0.000 4.951 93 G HA2 -0.263 3.698 3.960 0.001 0.000 0.295 93 G HA3 -0.263 3.698 3.960 0.001 0.000 0.295 93 G C -0.343 174.607 174.900 0.082 0.000 1.540 93 G CA 0.636 45.786 45.100 0.084 0.000 1.044 93 G HN 1.253 nan 8.290 nan 0.000 0.731 94 Q N -0.638 119.215 119.800 0.090 0.000 2.482 94 Q HA 0.727 5.068 4.340 0.001 0.000 0.286 94 Q C -1.123 174.929 176.000 0.087 0.000 1.007 94 Q CA -0.387 55.470 55.803 0.089 0.000 0.801 94 Q CB 1.981 30.772 28.738 0.089 0.000 1.455 94 Q HN 2.109 nan 8.270 nan 0.000 0.398 95 A N 0.820 123.686 122.820 0.077 0.000 2.599 95 A HA 0.789 5.110 4.320 0.001 0.000 0.281 95 A C -1.254 176.350 177.584 0.032 0.000 1.137 95 A CA 0.054 52.129 52.037 0.062 0.000 0.767 95 A CB 0.984 20.024 19.000 0.066 0.000 1.266 95 A HN 0.934 nan 8.150 nan 0.000 0.420 96 A N 1.627 124.449 122.820 0.004 0.000 2.356 96 A HA 0.916 5.236 4.320 0.001 0.000 0.323 96 A C 0.879 178.385 177.584 -0.129 0.000 1.119 96 A CA 0.331 52.317 52.037 -0.085 0.000 0.790 96 A CB 0.469 19.414 19.000 -0.091 0.000 1.273 96 A HN 2.154 nan 8.150 nan 0.000 0.452 97 S N -0.112 115.424 115.700 -0.273 0.000 4.054 97 S HA -0.366 4.104 4.470 0.001 0.000 0.618 97 S C 1.455 176.070 174.600 0.024 0.000 2.026 97 S CA 1.904 59.978 58.200 -0.210 0.000 4.205 97 S CB -1.350 61.711 63.200 -0.231 0.000 0.233 97 S HN 1.721 nan 8.310 nan 0.000 0.612 98 M N 2.870 122.498 119.600 0.047 0.000 2.260 98 M HA -0.001 4.479 4.480 0.001 0.000 0.261 98 M C 1.890 178.271 176.300 0.135 0.000 1.066 98 M CA 2.504 57.847 55.300 0.071 0.000 1.082 98 M CB -1.173 31.435 32.600 0.013 0.000 1.388 98 M HN 0.638 nan 8.290 nan 0.000 0.419 99 G N -1.317 107.536 108.800 0.088 0.000 2.448 99 G HA2 0.045 4.005 3.960 0.001 0.000 0.218 99 G HA3 0.045 4.005 3.960 0.001 0.000 0.218 99 G C 1.498 176.456 174.900 0.097 0.000 1.135 99 G CA 0.700 45.856 45.100 0.094 0.000 0.784 99 G HN 0.644 nan 8.290 nan 0.000 0.543 100 A N 0.524 123.395 122.820 0.084 0.000 1.897 100 A HA 0.156 4.477 4.320 0.001 0.000 0.215 100 A C 2.095 179.741 177.584 0.103 0.000 1.181 100 A CA 1.297 53.375 52.037 0.069 0.000 0.620 100 A CB -0.509 18.510 19.000 0.032 0.000 0.821 100 A HN 0.359 nan 8.150 nan 0.000 0.443 101 F N 0.703 120.654 119.950 0.001 0.000 2.134 101 F HA -0.120 4.408 4.527 0.001 0.000 0.299 101 F C 1.808 177.613 175.800 0.008 0.000 1.097 101 F CA 1.671 59.671 58.000 -0.000 0.000 1.264 101 F CB -0.201 38.792 39.000 -0.013 0.000 1.001 101 F HN 0.123 nan 8.300 nan 0.000 0.479 102 L N -0.389 121.008 121.223 0.289 0.000 2.291 102 L HA -0.138 4.202 4.340 0.001 0.000 0.214 102 L C 2.283 179.165 176.870 0.020 0.000 1.120 102 L CA 0.490 55.444 54.840 0.189 0.000 0.799 102 L CB -0.605 41.581 42.059 0.211 0.000 0.925 102 L HN 0.303 nan 8.230 nan 0.000 0.446 103 L N -0.673 120.556 121.223 0.009 0.000 2.027 103 L HA -0.163 4.178 4.340 0.001 0.000 0.206 103 L C 2.432 179.249 176.870 -0.088 0.000 1.074 103 L CA 2.049 56.878 54.840 -0.018 0.000 0.745 103 L CB -0.701 41.367 42.059 0.014 0.000 0.898 103 L HN 0.034 nan 8.230 nan 0.000 0.433 104 T N -1.044 113.428 114.554 -0.137 0.000 3.072 104 T HA 0.020 4.371 4.350 0.001 0.000 0.266 104 T C 1.605 176.081 174.700 -0.373 0.000 1.127 104 T CA 0.865 62.853 62.100 -0.186 0.000 1.107 104 T CB -0.257 68.529 68.868 -0.137 0.000 0.910 104 T HN 0.514 nan 8.240 nan 0.000 0.513 105 A N 0.324 122.855 122.820 -0.482 0.000 2.206 105 A HA 0.481 4.802 4.320 0.001 0.000 0.211 105 A C 1.425 178.799 177.584 -0.351 0.000 1.158 105 A CA 0.422 52.052 52.037 -0.679 0.000 0.761 105 A CB -0.692 18.128 19.000 -0.300 0.000 0.801 105 A HN 0.550 nan 8.150 nan 0.000 0.473 106 G N -0.906 107.773 108.800 -0.200 0.000 2.684 106 G HA2 0.443 4.403 3.960 0.001 0.000 0.255 106 G HA3 0.443 4.403 3.960 0.001 0.000 0.255 106 G C 0.433 175.281 174.900 -0.086 0.000 1.219 106 G CA 0.022 45.049 45.100 -0.121 0.000 0.901 106 G HN 0.838 nan 8.290 nan 0.000 0.548 107 A N 0.147 122.922 122.820 -0.075 0.000 2.546 107 A HA 0.400 4.720 4.320 0.001 0.000 0.243 107 A C 0.812 178.361 177.584 -0.059 0.000 1.063 107 A CA -0.009 51.994 52.037 -0.058 0.000 0.757 107 A CB 0.113 19.076 19.000 -0.062 0.000 0.991 107 A HN 0.689 nan 8.150 nan 0.000 0.503 108 K N 2.119 122.495 120.400 -0.039 0.000 2.484 108 K HA 0.313 4.634 4.320 0.001 0.000 0.280 108 K C 1.279 177.835 176.600 -0.073 0.000 1.013 108 K CA 1.564 57.821 56.287 -0.050 0.000 1.029 108 K CB -0.267 32.211 32.500 -0.037 0.000 0.902 108 K HN 1.811 nan 8.250 nan 0.000 0.481 109 G N 3.807 112.541 108.800 -0.111 0.000 2.179 109 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 109 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 109 G C 0.263 175.050 174.900 -0.188 0.000 0.977 109 G CA 0.721 45.746 45.100 -0.126 0.000 0.641 109 G HN 0.626 nan 8.290 nan 0.000 0.533 110 K N -0.265 120.006 120.400 -0.215 0.000 2.592 110 K HA 0.244 4.565 4.320 0.001 0.000 0.203 110 K C 0.523 176.906 176.600 -0.361 0.000 1.070 110 K CA -0.428 55.752 56.287 -0.178 0.000 1.062 110 K CB 0.885 33.420 32.500 0.059 0.000 0.814 110 K HN 0.240 nan 8.250 nan 0.000 0.502 111 R N 0.857 121.017 120.500 -0.567 0.000 2.255 111 R HA 0.411 4.752 4.340 0.001 0.000 0.326 111 R C -0.897 175.010 176.300 -0.655 0.000 0.986 111 R CA -0.317 55.548 56.100 -0.391 0.000 0.847 111 R CB 0.581 30.748 30.300 -0.221 0.000 1.111 111 R HN -0.096 nan 8.270 nan 0.000 0.452 112 F N 0.622 120.561 119.950 -0.019 0.000 2.593 112 F HA 0.517 5.045 4.527 0.001 0.000 0.320 112 F C 0.011 175.812 175.800 0.001 0.000 1.060 112 F CA -0.910 57.086 58.000 -0.007 0.000 0.940 112 F CB 1.570 40.562 39.000 -0.014 0.000 1.268 112 F HN 0.321 nan 8.300 nan 0.000 0.475 113 C N 2.035 121.468 119.300 0.222 0.000 2.634 113 C HA 0.732 5.193 4.460 0.001 0.000 0.313 113 C C -0.593 174.486 174.990 0.150 0.000 1.198 113 C CA -0.640 58.467 59.018 0.147 0.000 1.605 113 C CB 1.419 29.221 27.740 0.104 0.000 2.196 113 C HN 0.514 nan 8.230 nan 0.000 0.486 114 L N 4.169 125.467 121.223 0.125 0.000 2.421 114 L HA 0.380 4.721 4.340 0.001 0.000 0.263 114 L C -1.287 175.638 176.870 0.090 0.000 1.122 114 L CA -1.706 53.200 54.840 0.109 0.000 0.804 114 L CB 0.206 42.333 42.059 0.115 0.000 1.150 114 L HN 0.446 nan 8.230 nan 0.000 0.457 115 P HA -0.160 nan 4.420 nan 0.000 0.217 115 P C 0.094 177.426 177.300 0.054 0.000 1.151 115 P CA 1.581 64.719 63.100 0.062 0.000 0.849 115 P CB 0.175 31.906 31.700 0.052 0.000 0.787 116 N N -2.160 116.572 118.700 0.054 0.000 2.238 116 N HA 0.110 4.851 4.740 0.001 0.000 0.222 116 N C -0.338 175.202 175.510 0.051 0.000 1.133 116 N CA -0.107 52.970 53.050 0.045 0.000 0.854 116 N CB 0.118 38.625 38.487 0.034 0.000 1.041 116 N HN -0.056 nan 8.380 nan 0.000 0.510 117 S N 0.978 116.718 115.700 0.066 0.000 2.568 117 S HA 0.199 4.670 4.470 0.001 0.000 0.282 117 S C 0.392 175.034 174.600 0.070 0.000 1.338 117 S CA 0.119 58.364 58.200 0.075 0.000 1.045 117 S CB 0.650 63.903 63.200 0.087 0.000 0.873 117 S HN 0.200 nan 8.310 nan 0.000 0.516 118 R N 1.648 122.195 120.500 0.079 0.000 2.439 118 R HA 0.574 4.915 4.340 0.001 0.000 0.310 118 R C -1.519 174.852 176.300 0.120 0.000 0.955 118 R CA -0.379 55.780 56.100 0.099 0.000 0.853 118 R CB 1.153 31.506 30.300 0.088 0.000 1.171 118 R HN 0.420 nan 8.270 nan 0.000 0.449 119 V N 4.435 124.419 119.914 0.116 0.000 2.581 119 V HA 0.592 4.712 4.120 0.001 0.000 0.303 119 V C -0.124 176.004 176.094 0.057 0.000 1.041 119 V CA -0.741 61.604 62.300 0.074 0.000 0.907 119 V CB 1.854 33.703 31.823 0.042 0.000 0.994 119 V HN 0.673 nan 8.190 nan 0.000 0.442 120 M N 6.648 126.222 119.600 -0.044 0.000 2.326 120 M HA 0.640 5.120 4.480 0.001 0.000 0.292 120 M C -1.486 174.651 176.300 -0.271 0.000 1.081 120 M CA -0.499 54.643 55.300 -0.262 0.000 0.919 120 M CB 1.893 34.198 32.600 -0.493 0.000 1.634 120 M HN 0.807 nan 8.290 nan 0.000 0.451 121 I N 1.742 122.154 120.570 -0.264 0.000 2.910 121 I HA 0.838 5.008 4.170 0.001 0.000 0.310 121 I C -0.902 175.172 176.117 -0.073 0.000 1.043 121 I CA -0.476 60.736 61.300 -0.147 0.000 1.053 121 I CB 2.380 40.347 38.000 -0.056 0.000 1.242 121 I HN 0.968 nan 8.210 nan 0.000 0.452 122 H N 0.871 119.895 119.070 -0.078 0.000 2.868 122 H HA 0.304 4.861 4.556 0.001 0.000 0.278 122 H C -1.894 173.414 175.328 -0.034 0.000 1.454 122 H CA -1.232 54.773 56.048 -0.072 0.000 1.145 122 H CB 0.870 30.573 29.762 -0.099 0.000 1.808 122 H HN 0.831 nan 8.280 nan 0.000 0.500 123 Q N 0.348 120.062 119.800 -0.143 0.000 2.199 123 Q HA 0.562 4.902 4.340 0.001 0.000 0.232 123 Q C -2.681 173.099 176.000 -0.367 0.000 0.969 123 Q CA -1.980 53.716 55.803 -0.178 0.000 0.925 123 Q CB 1.121 29.788 28.738 -0.119 0.000 1.198 123 Q HN 0.328 nan 8.270 nan 0.000 0.494 124 P HA 0.054 nan 4.420 nan 0.000 0.266 124 P C -1.143 176.051 177.300 -0.177 0.000 1.195 124 P CA 0.353 63.352 63.100 -0.170 0.000 0.768 124 P CB 0.413 32.051 31.700 -0.104 0.000 0.838 125 L N 2.216 123.355 121.223 -0.141 0.000 2.346 125 L HA 0.860 5.201 4.340 0.001 0.000 0.276 125 L C 0.785 177.628 176.870 -0.045 0.000 1.006 125 L CA -0.340 54.443 54.840 -0.095 0.000 0.817 125 L CB 2.160 44.172 42.059 -0.079 0.000 1.272 125 L HN 0.502 nan 8.230 nan 0.000 0.421 126 G N 0.577 109.363 108.800 -0.024 0.000 2.706 126 G HA2 0.787 4.747 3.960 0.001 0.000 0.307 126 G HA3 0.787 4.747 3.960 0.001 0.000 0.307 126 G C -1.378 173.531 174.900 0.016 0.000 1.307 126 G CA -0.302 44.799 45.100 0.002 0.000 0.790 126 G HN 0.858 nan 8.290 nan 0.000 0.503 127 G N -1.721 107.103 108.800 0.040 0.000 2.658 127 G HA2 0.589 4.550 3.960 0.001 0.000 0.301 127 G HA3 0.589 4.550 3.960 0.001 0.000 0.301 127 G C -2.308 172.647 174.900 0.091 0.000 1.481 127 G CA -0.361 44.765 45.100 0.045 0.000 0.931 127 G HN 1.119 nan 8.290 nan 0.000 0.573 128 Y N 0.679 120.938 120.300 -0.069 0.000 2.609 128 Y HA 0.790 5.340 4.550 0.001 0.000 0.342 128 Y C -1.016 174.830 175.900 -0.091 0.000 1.058 128 Y CA -0.912 57.114 58.100 -0.124 0.000 1.055 128 Y CB 2.403 40.766 38.460 -0.161 0.000 1.292 128 Y HN 0.502 nan 8.280 nan 0.000 0.476 129 Q N 1.966 120.985 119.800 -1.302 0.000 2.284 129 Q HA 0.648 4.989 4.340 0.001 0.000 0.269 129 Q C -0.764 174.678 176.000 -0.930 0.000 1.026 129 Q CA -0.222 55.116 55.803 -0.776 0.000 0.831 129 Q CB 2.301 30.761 28.738 -0.463 0.000 1.322 129 Q HN 1.085 nan 8.270 nan 0.000 0.419 130 G N 1.177 109.754 108.800 -0.371 0.000 2.356 130 G HA2 -0.003 3.958 3.960 0.001 0.000 0.266 130 G HA3 -0.003 3.958 3.960 0.001 0.000 0.266 130 G C -1.329 173.577 174.900 0.012 0.000 1.312 130 G CA -0.896 44.121 45.100 -0.140 0.000 0.922 130 G HN 0.392 nan 8.290 nan 0.000 0.480 131 Q N -0.151 119.695 119.800 0.076 0.000 2.454 131 Q HA 0.463 4.804 4.340 0.001 0.000 0.247 131 Q C 1.671 177.733 176.000 0.103 0.000 1.028 131 Q CA 0.159 56.006 55.803 0.072 0.000 0.910 131 Q CB 1.276 30.056 28.738 0.070 0.000 1.276 131 Q HN 0.954 nan 8.270 nan 0.000 0.489 132 A N 1.701 124.562 122.820 0.070 0.000 1.972 132 A HA -0.172 4.149 4.320 0.001 0.000 0.219 132 A C 2.002 179.630 177.584 0.073 0.000 1.169 132 A CA 2.046 54.124 52.037 0.069 0.000 0.635 132 A CB -0.625 18.401 19.000 0.042 0.000 0.810 132 A HN 0.828 nan 8.150 nan 0.000 0.446 133 T N 0.342 114.934 114.554 0.064 0.000 2.708 133 T HA -0.127 4.223 4.350 0.001 0.000 0.266 133 T C 1.440 176.175 174.700 0.058 0.000 1.037 133 T CA 1.519 63.648 62.100 0.048 0.000 1.146 133 T CB -0.369 68.522 68.868 0.037 0.000 0.865 133 T HN 0.486 nan 8.240 nan 0.000 0.435 134 D N 0.797 121.264 120.400 0.112 0.000 2.183 134 D HA 0.053 4.693 4.640 0.001 0.000 0.203 134 D C 2.081 178.446 176.300 0.108 0.000 0.969 134 D CA 0.570 54.648 54.000 0.131 0.000 0.842 134 D CB -0.251 40.716 40.800 0.278 0.000 0.957 134 D HN 0.362 nan 8.370 nan 0.000 0.484 135 I N 1.129 121.830 120.570 0.218 0.000 2.226 135 I HA -0.237 3.933 4.170 0.001 0.000 0.245 135 I C 2.503 178.673 176.117 0.089 0.000 1.100 135 I CA 1.082 62.517 61.300 0.225 0.000 1.374 135 I CB -0.114 38.010 38.000 0.207 0.000 1.057 135 I HN -0.010 nan 8.210 nan 0.000 0.413 136 E N 1.495 121.726 120.200 0.051 0.000 2.106 136 E HA -0.206 4.145 4.350 0.001 0.000 0.192 136 E C 2.296 178.878 176.600 -0.030 0.000 0.984 136 E CA 1.191 57.599 56.400 0.013 0.000 0.806 136 E CB -0.004 29.701 29.700 0.009 0.000 0.750 136 E HN 0.467 nan 8.360 nan 0.000 0.458 137 I N 0.738 121.269 120.570 -0.064 0.000 2.202 137 I HA -0.267 3.904 4.170 0.001 0.000 0.242 137 I C 2.488 178.460 176.117 -0.242 0.000 1.091 137 I CA 1.141 62.347 61.300 -0.157 0.000 1.368 137 I CB -0.473 37.401 38.000 -0.210 0.000 1.058 137 I HN 0.248 nan 8.210 nan 0.000 0.410 138 H N 0.530 119.452 119.070 -0.247 0.000 2.423 138 H HA -0.047 4.509 4.556 0.001 0.000 0.297 138 H C 2.333 177.581 175.328 -0.134 0.000 1.075 138 H CA 1.460 57.345 56.048 -0.272 0.000 1.342 138 H CB 0.029 29.454 29.762 -0.561 0.000 1.395 138 H HN 0.377 nan 8.280 nan 0.000 0.530 139 A N 1.394 124.221 122.820 0.012 0.000 1.855 139 A HA -0.191 4.130 4.320 0.001 0.000 0.215 139 A C 2.467 180.038 177.584 -0.022 0.000 1.191 139 A CA 1.504 53.547 52.037 0.011 0.000 0.613 139 A CB -0.579 18.433 19.000 0.021 0.000 0.829 139 A HN 0.326 nan 8.150 nan 0.000 0.442 140 R N -0.224 120.251 120.500 -0.042 0.000 2.119 140 R HA -0.265 4.076 4.340 0.001 0.000 0.246 140 R C 2.090 178.353 176.300 -0.062 0.000 1.146 140 R CA 2.235 58.304 56.100 -0.051 0.000 0.962 140 R CB -0.286 29.976 30.300 -0.064 0.000 0.863 140 R HN 0.532 nan 8.270 nan 0.000 0.442 141 E N 0.660 120.807 120.200 -0.089 0.000 2.051 141 E HA -0.171 4.180 4.350 0.001 0.000 0.192 141 E C 1.843 178.408 176.600 -0.060 0.000 0.991 141 E CA 1.577 57.921 56.400 -0.093 0.000 0.799 141 E CB -0.324 29.287 29.700 -0.148 0.000 0.748 141 E HN 0.530 nan 8.360 nan 0.000 0.449 142 I N -0.079 120.467 120.570 -0.040 0.000 2.493 142 I HA -0.184 3.986 4.170 0.001 0.000 0.254 142 I C 1.704 177.799 176.117 -0.037 0.000 1.160 142 I CA 0.702 61.983 61.300 -0.031 0.000 1.445 142 I CB 0.088 38.079 38.000 -0.014 0.000 1.086 142 I HN 0.190 nan 8.210 nan 0.000 0.433 143 L N 0.295 121.498 121.223 -0.033 0.000 2.156 143 L HA -0.175 4.165 4.340 0.001 0.000 0.208 143 L C 2.442 179.292 176.870 -0.033 0.000 1.095 143 L CA 1.076 55.898 54.840 -0.030 0.000 0.770 143 L CB -0.509 41.535 42.059 -0.024 0.000 0.914 143 L HN 0.122 nan 8.230 nan 0.000 0.439 144 K N -0.215 120.162 120.400 -0.038 0.000 2.025 144 K HA -0.118 4.202 4.320 0.001 0.000 0.207 144 K C 2.076 178.651 176.600 -0.041 0.000 1.049 144 K CA 1.169 57.434 56.287 -0.037 0.000 0.933 144 K CB -0.255 32.219 32.500 -0.043 0.000 0.714 144 K HN 0.058 nan 8.250 nan 0.000 0.438 145 V N 2.166 122.050 119.914 -0.050 0.000 2.332 145 V HA -0.283 3.838 4.120 0.001 0.000 0.248 145 V C 2.387 178.443 176.094 -0.063 0.000 1.055 145 V CA 1.750 64.012 62.300 -0.064 0.000 1.038 145 V CB -0.439 31.341 31.823 -0.073 0.000 0.651 145 V HN 0.356 nan 8.190 nan 0.000 0.450 146 K N 0.291 120.660 120.400 -0.051 0.000 2.026 146 K HA -0.157 4.164 4.320 0.001 0.000 0.208 146 K C 2.186 178.773 176.600 -0.022 0.000 1.048 146 K CA 1.747 58.009 56.287 -0.042 0.000 0.929 146 K CB -0.627 31.850 32.500 -0.038 0.000 0.713 146 K HN 0.478 nan 8.250 nan 0.000 0.439 147 G N 1.205 109.994 108.800 -0.019 0.000 2.421 147 G HA2 -0.297 3.664 3.960 0.001 0.000 0.216 147 G HA3 -0.297 3.664 3.960 0.001 0.000 0.216 147 G C 1.617 176.517 174.900 0.001 0.000 1.171 147 G CA 0.899 45.995 45.100 -0.006 0.000 0.775 147 G HN 0.257 nan 8.290 nan 0.000 0.543 148 R N -0.051 120.443 120.500 -0.011 0.000 2.081 148 R HA 0.020 4.361 4.340 0.001 0.000 0.235 148 R C 2.513 178.821 176.300 0.013 0.000 1.131 148 R CA 1.312 57.409 56.100 -0.006 0.000 0.960 148 R CB -0.513 29.770 30.300 -0.027 0.000 0.856 148 R HN 0.265 nan 8.270 nan 0.000 0.436 149 M N 0.652 120.247 119.600 -0.008 0.000 2.175 149 M HA -0.062 4.418 4.480 0.001 0.000 0.264 149 M C 1.568 177.951 176.300 0.139 0.000 1.063 149 M CA 1.378 56.701 55.300 0.039 0.000 1.119 149 M CB -1.229 31.331 32.600 -0.067 0.000 1.377 149 M HN 0.125 nan 8.290 nan 0.000 0.415 150 N N 0.716 119.463 118.700 0.077 0.000 2.120 150 N HA -0.143 4.597 4.740 0.001 0.000 0.188 150 N C 1.639 177.196 175.510 0.078 0.000 1.024 150 N CA 1.215 54.313 53.050 0.081 0.000 0.852 150 N CB -0.228 38.287 38.487 0.048 0.000 1.003 150 N HN 0.526 nan 8.380 nan 0.000 0.424 151 E N 0.640 120.876 120.200 0.061 0.000 2.047 151 E HA -0.068 4.283 4.350 0.001 0.000 0.191 151 E C 2.057 178.696 176.600 0.066 0.000 0.987 151 E CA 0.620 57.049 56.400 0.048 0.000 0.799 151 E CB -0.139 29.580 29.700 0.033 0.000 0.752 151 E HN 0.288 nan 8.360 nan 0.000 0.449 152 L N 0.227 121.518 121.223 0.113 0.000 2.093 152 L HA -0.146 4.195 4.340 0.001 0.000 0.208 152 L C 2.621 179.581 176.870 0.150 0.000 1.085 152 L CA 0.749 55.680 54.840 0.151 0.000 0.755 152 L CB -0.217 41.960 42.059 0.198 0.000 0.904 152 L HN 0.218 nan 8.230 nan 0.000 0.435 153 M N -0.082 119.606 119.600 0.147 0.000 2.099 153 M HA -0.145 4.335 4.480 0.001 0.000 0.262 153 M C 2.358 178.695 176.300 0.060 0.000 1.067 153 M CA 1.994 57.350 55.300 0.094 0.000 1.124 153 M CB -0.179 32.516 32.600 0.159 0.000 1.353 153 M HN 0.172 nan 8.290 nan 0.000 0.410 154 A N 0.240 123.085 122.820 0.043 0.000 1.908 154 A HA -0.177 4.144 4.320 0.001 0.000 0.218 154 A C 2.113 179.678 177.584 -0.031 0.000 1.181 154 A CA 1.935 53.969 52.037 -0.006 0.000 0.627 154 A CB -1.290 17.707 19.000 -0.005 0.000 0.818 154 A HN 0.638 nan 8.150 nan 0.000 0.445 155 L N -0.794 120.409 121.223 -0.033 0.000 2.013 155 L HA -0.228 4.112 4.340 0.001 0.000 0.212 155 L C 2.231 178.999 176.870 -0.169 0.000 1.073 155 L CA 2.767 57.541 54.840 -0.110 0.000 0.753 155 L CB -0.752 41.224 42.059 -0.139 0.000 0.890 155 L HN 0.547 nan 8.230 nan 0.000 0.432 156 H N -1.704 117.334 119.070 -0.053 0.000 2.470 156 H HA -0.008 4.548 4.556 0.001 0.000 0.289 156 H C 1.962 177.243 175.328 -0.078 0.000 1.033 156 H CA 1.516 57.521 56.048 -0.071 0.000 1.331 156 H CB 0.016 29.715 29.762 -0.105 0.000 1.414 156 H HN 0.579 nan 8.280 nan 0.000 0.545 157 T N -4.692 109.874 114.554 0.019 0.000 3.037 157 T HA 0.241 4.591 4.350 0.001 0.000 0.252 157 T C 1.941 176.582 174.700 -0.099 0.000 1.073 157 T CA 0.520 62.594 62.100 -0.044 0.000 1.091 157 T CB 0.356 69.174 68.868 -0.083 0.000 0.935 157 T HN 0.447 nan 8.240 nan 0.000 0.488 158 G N 1.040 109.784 108.800 -0.094 0.000 2.175 158 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 158 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 158 G C 0.059 174.885 174.900 -0.123 0.000 0.982 158 G CA -0.072 44.968 45.100 -0.100 0.000 0.641 158 G HN 0.623 nan 8.290 nan 0.000 0.527 159 Q N 0.994 120.692 119.800 -0.170 0.000 2.368 159 Q HA 0.503 4.843 4.340 0.001 0.000 0.237 159 Q C 0.952 176.891 176.000 -0.103 0.000 0.987 159 Q CA 0.512 56.200 55.803 -0.191 0.000 0.896 159 Q CB 1.277 29.826 28.738 -0.314 0.000 1.241 159 Q HN 0.816 nan 8.270 nan 0.000 0.485 160 S N 0.098 115.753 115.700 -0.075 0.000 2.601 160 S HA 0.098 4.569 4.470 0.001 0.000 0.271 160 S C 1.091 175.678 174.600 -0.021 0.000 1.305 160 S CA -0.708 57.467 58.200 -0.041 0.000 1.022 160 S CB 0.699 63.882 63.200 -0.030 0.000 0.940 160 S HN 0.617 nan 8.310 nan 0.000 0.525 161 L N 1.449 122.667 121.223 -0.009 0.000 2.021 161 L HA -0.144 4.197 4.340 0.001 0.000 0.215 161 L C 2.237 179.116 176.870 0.015 0.000 1.074 161 L CA 2.210 57.054 54.840 0.006 0.000 0.760 161 L CB -1.226 40.835 42.059 0.005 0.000 0.889 161 L HN 0.856 nan 8.230 nan 0.000 0.433 162 E N -0.760 119.446 120.200 0.009 0.000 2.077 162 E HA -0.264 4.086 4.350 0.001 0.000 0.193 162 E C 2.153 178.768 176.600 0.025 0.000 0.989 162 E CA 1.396 57.805 56.400 0.015 0.000 0.800 162 E CB -0.356 29.350 29.700 0.009 0.000 0.746 162 E HN 0.612 nan 8.360 nan 0.000 0.452 163 Q N 0.338 120.151 119.800 0.021 0.000 2.061 163 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 163 Q C 1.906 177.955 176.000 0.081 0.000 0.984 163 Q CA 1.380 57.206 55.803 0.039 0.000 0.846 163 Q CB -0.204 28.538 28.738 0.006 0.000 0.902 163 Q HN 0.238 nan 8.270 nan 0.000 0.421 164 I N 0.729 121.343 120.570 0.074 0.000 2.226 164 I HA -0.237 3.934 4.170 0.001 0.000 0.245 164 I C 2.037 178.214 176.117 0.099 0.000 1.100 164 I CA 1.603 62.977 61.300 0.123 0.000 1.374 164 I CB -1.165 36.894 38.000 0.099 0.000 1.057 164 I HN 0.410 nan 8.210 nan 0.000 0.413 165 E N 0.429 120.667 120.200 0.063 0.000 2.038 165 E HA -0.262 4.089 4.350 0.001 0.000 0.195 165 E C 2.344 178.969 176.600 0.043 0.000 1.000 165 E CA 1.254 57.680 56.400 0.045 0.000 0.803 165 E CB -0.261 29.456 29.700 0.029 0.000 0.750 165 E HN 0.349 nan 8.360 nan 0.000 0.448 166 R N 0.762 121.289 120.500 0.046 0.000 2.091 166 R HA -0.182 4.158 4.340 0.001 0.000 0.238 166 R C 1.326 177.655 176.300 0.048 0.000 1.136 166 R CA 1.857 57.982 56.100 0.042 0.000 0.959 166 R CB 0.025 30.351 30.300 0.043 0.000 0.856 166 R HN 0.099 nan 8.270 nan 0.000 0.437 167 D N -1.043 119.402 120.400 0.076 0.000 2.317 167 D HA -0.061 4.579 4.640 0.001 0.000 0.211 167 D C 1.346 177.667 176.300 0.034 0.000 0.966 167 D CA 1.403 55.443 54.000 0.067 0.000 0.876 167 D CB 0.266 41.147 40.800 0.135 0.000 0.927 167 D HN 0.417 nan 8.370 nan 0.000 0.519 168 T N -2.348 112.235 114.554 0.048 0.000 3.086 168 T HA 0.099 4.450 4.350 0.001 0.000 0.250 168 T C 1.408 176.116 174.700 0.014 0.000 1.074 168 T CA -0.151 61.971 62.100 0.037 0.000 0.988 168 T CB 0.424 69.330 68.868 0.064 0.000 0.988 168 T HN -0.166 nan 8.240 nan 0.000 0.530 169 E N 1.907 122.112 120.200 0.008 0.000 2.118 169 E HA -0.004 4.346 4.350 0.001 0.000 0.195 169 E C 0.842 177.434 176.600 -0.013 0.000 0.992 169 E CA 1.012 57.408 56.400 -0.006 0.000 0.804 169 E CB 0.140 29.840 29.700 0.001 0.000 0.741 169 E HN 0.662 nan 8.360 nan 0.000 0.458 170 R N 0.652 121.148 120.500 -0.006 0.000 2.867 170 R HA 0.258 4.598 4.340 0.001 0.000 0.268 170 R C -0.587 175.705 176.300 -0.013 0.000 1.014 170 R CA -0.869 55.228 56.100 -0.006 0.000 0.946 170 R CB 1.033 31.333 30.300 -0.000 0.000 1.208 170 R HN -0.078 nan 8.270 nan 0.000 0.477 171 D N 1.850 122.239 120.400 -0.018 0.000 2.525 171 D HA -0.018 4.623 4.640 0.001 0.000 0.235 171 D C -0.013 176.168 176.300 -0.198 0.000 1.137 171 D CA 0.750 54.681 54.000 -0.114 0.000 0.868 171 D CB 0.745 41.449 40.800 -0.160 0.000 1.180 171 D HN 0.190 nan 8.370 nan 0.000 0.465 172 R N 1.940 122.251 120.500 -0.314 0.000 2.502 172 R HA 0.367 4.708 4.340 0.001 0.000 0.300 172 R C -1.782 174.283 176.300 -0.392 0.000 0.984 172 R CA -0.541 55.403 56.100 -0.260 0.000 0.882 172 R CB 0.436 30.623 30.300 -0.188 0.000 1.180 172 R HN 0.115 nan 8.270 nan 0.000 0.444 173 F N 4.684 124.601 119.950 -0.055 0.000 2.425 173 F HA 0.587 5.114 4.527 0.001 0.000 0.331 173 F C -0.451 175.313 175.800 -0.061 0.000 1.085 173 F CA -0.620 57.350 58.000 -0.051 0.000 1.028 173 F CB 1.400 40.382 39.000 -0.030 0.000 1.177 173 F HN 0.264 nan 8.300 nan 0.000 0.487 174 L N 1.670 122.979 121.223 0.144 0.000 2.431 174 L HA 0.467 4.808 4.340 0.001 0.000 0.266 174 L C -0.059 176.857 176.870 0.077 0.000 0.978 174 L CA -0.587 54.289 54.840 0.061 0.000 0.822 174 L CB 2.175 44.225 42.059 -0.015 0.000 1.310 174 L HN 0.665 nan 8.230 nan 0.000 0.409 175 S N 1.081 116.816 115.700 0.059 0.000 2.641 175 S HA 0.549 5.020 4.470 0.001 0.000 0.261 175 S C 1.248 175.881 174.600 0.055 0.000 1.257 175 S CA 0.032 58.264 58.200 0.053 0.000 0.983 175 S CB 1.105 64.330 63.200 0.042 0.000 0.990 175 S HN 0.734 nan 8.310 nan 0.000 0.572 176 A N 1.241 124.094 122.820 0.056 0.000 1.873 176 A HA 0.114 4.435 4.320 0.001 0.000 0.215 176 A C -0.071 177.547 177.584 0.057 0.000 1.186 176 A CA 1.166 53.239 52.037 0.061 0.000 0.616 176 A CB -2.012 17.029 19.000 0.068 0.000 0.823 176 A HN 0.771 nan 8.150 nan 0.000 0.442 177 P HA -0.152 nan 4.420 nan 0.000 0.217 177 P C 0.944 178.277 177.300 0.054 0.000 1.150 177 P CA 1.364 64.494 63.100 0.050 0.000 0.832 177 P CB -0.164 31.562 31.700 0.044 0.000 0.787 178 E N -0.206 120.027 120.200 0.054 0.000 2.204 178 E HA -0.096 4.254 4.350 0.001 0.000 0.195 178 E C 2.137 178.784 176.600 0.078 0.000 0.990 178 E CA 1.037 57.473 56.400 0.060 0.000 0.821 178 E CB -0.376 29.348 29.700 0.040 0.000 0.750 178 E HN 0.197 nan 8.360 nan 0.000 0.477 179 A N 0.554 123.415 122.820 0.068 0.000 1.929 179 A HA -0.081 4.240 4.320 0.001 0.000 0.216 179 A C 2.413 180.048 177.584 0.086 0.000 1.176 179 A CA 0.687 52.772 52.037 0.079 0.000 0.628 179 A CB -0.373 18.662 19.000 0.059 0.000 0.816 179 A HN 0.100 nan 8.150 nan 0.000 0.444 180 V N 0.244 120.195 119.914 0.062 0.000 2.261 180 V HA -0.279 3.841 4.120 0.001 0.000 0.246 180 V C 2.617 178.743 176.094 0.053 0.000 1.047 180 V CA 2.520 64.844 62.300 0.040 0.000 1.015 180 V CB -0.677 31.167 31.823 0.035 0.000 0.642 180 V HN 0.826 nan 8.190 nan 0.000 0.446 181 E N -0.399 119.844 120.200 0.073 0.000 2.085 181 E HA -0.300 4.051 4.350 0.001 0.000 0.194 181 E C 2.071 178.738 176.600 0.112 0.000 0.994 181 E CA 1.873 58.321 56.400 0.079 0.000 0.801 181 E CB -0.452 29.298 29.700 0.084 0.000 0.743 181 E HN 0.672 nan 8.360 nan 0.000 0.453 182 Y N -0.394 119.909 120.300 0.005 0.000 2.509 182 Y HA 0.105 4.656 4.550 0.001 0.000 0.293 182 Y C 1.394 177.293 175.900 -0.003 0.000 1.133 182 Y CA 1.420 59.522 58.100 0.004 0.000 1.283 182 Y CB 0.366 38.832 38.460 0.009 0.000 1.001 182 Y HN 0.253 nan 8.280 nan 0.000 0.555 183 G N -0.527 108.309 108.800 0.060 0.000 2.141 183 G HA2 -0.283 3.677 3.960 0.001 0.000 0.231 183 G HA3 -0.283 3.677 3.960 0.001 0.000 0.231 183 G C 0.886 175.804 174.900 0.029 0.000 0.984 183 G CA 0.396 45.491 45.100 -0.008 0.000 0.660 183 G HN 0.415 nan 8.290 nan 0.000 0.525 184 L N -0.994 120.288 121.223 0.099 0.000 2.156 184 L HA 0.354 4.694 4.340 0.001 0.000 0.208 184 L C 1.287 178.161 176.870 0.005 0.000 1.095 184 L CA 1.048 55.932 54.840 0.073 0.000 0.770 184 L CB 0.051 42.175 42.059 0.107 0.000 0.914 184 L HN 0.234 nan 8.230 nan 0.000 0.439 185 V N -1.283 118.627 119.914 -0.006 0.000 3.114 185 V HA 0.157 4.278 4.120 0.001 0.000 0.308 185 V C -0.292 175.744 176.094 -0.097 0.000 1.168 185 V CA -0.691 61.571 62.300 -0.064 0.000 1.015 185 V CB 2.360 34.161 31.823 -0.036 0.000 1.050 185 V HN 0.017 nan 8.190 nan 0.000 0.433 186 D N 1.020 121.298 120.400 -0.203 0.000 2.149 186 D HA 0.071 4.712 4.640 0.001 0.000 0.206 186 D C 0.692 176.905 176.300 -0.146 0.000 0.967 186 D CA 1.323 55.201 54.000 -0.204 0.000 0.848 186 D CB 0.494 41.115 40.800 -0.298 0.000 0.998 186 D HN 0.646 nan 8.370 nan 0.000 0.474 187 S N -0.823 114.776 115.700 -0.168 0.000 2.790 187 S HA 0.613 5.084 4.470 0.001 0.000 0.292 187 S C -0.785 173.898 174.600 0.137 0.000 1.197 187 S CA -0.919 57.292 58.200 0.019 0.000 0.851 187 S CB 1.705 64.965 63.200 0.101 0.000 1.217 187 S HN -0.013 nan 8.310 nan 0.000 0.526 188 I N 1.122 121.806 120.570 0.189 0.000 2.433 188 I HA 0.389 4.560 4.170 0.001 0.000 0.292 188 I C -0.913 175.325 176.117 0.202 0.000 1.001 188 I CA -0.850 60.564 61.300 0.190 0.000 1.119 188 I CB 1.653 39.722 38.000 0.115 0.000 1.289 188 I HN 0.466 nan 8.210 nan 0.000 0.438 189 L N 5.440 126.766 121.223 0.172 0.000 2.326 189 L HA 0.377 4.718 4.340 0.001 0.000 0.278 189 L C 0.606 177.522 176.870 0.076 0.000 1.092 189 L CA 0.257 55.138 54.840 0.069 0.000 0.810 189 L CB 1.390 43.428 42.059 -0.036 0.000 1.153 189 L HN 0.744 nan 8.230 nan 0.000 0.439 190 T N -1.120 113.481 114.554 0.078 0.000 3.409 190 T HA 0.002 4.353 4.350 0.001 0.000 0.242 190 T C 0.167 174.925 174.700 0.096 0.000 1.000 190 T CA -0.175 61.972 62.100 0.078 0.000 1.180 190 T CB -0.090 68.820 68.868 0.069 0.000 1.210 190 T HN 0.714 nan 8.240 nan 0.000 0.373 191 H N 3.983 123.051 119.070 -0.003 0.000 1.603 191 H HA -0.176 4.380 4.556 0.001 0.000 0.300 191 H C -0.113 175.211 175.328 -0.006 0.000 0.707 191 H CA 0.652 56.694 56.048 -0.009 0.000 1.102 191 H CB -0.102 29.645 29.762 -0.026 0.000 1.381 191 H HN 0.300 nan 8.280 nan 0.000 0.234 192 R N 3.706 124.033 120.500 -0.288 0.000 2.603 192 R HA 0.565 4.905 4.340 0.001 0.000 0.231 192 R C 0.377 176.462 176.300 -0.358 0.000 1.263 192 R CA -0.684 55.254 56.100 -0.270 0.000 1.102 192 R CB 0.724 30.952 30.300 -0.120 0.000 1.527 192 R HN 0.771 nan 8.270 nan 0.000 0.554 193 N N 0.000 118.584 118.700 -0.193 0.000 1.763 193 N HA 0.000 4.741 4.740 0.001 0.000 0.220 193 N CA 0.000 52.968 53.050 -0.136 0.000 0.885 193 N CB 0.000 38.393 38.487 -0.157 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667