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 3loc_1_A DATA FIRST_RESID 11 DATA SEQUENCE RSRAVSAKKK AILSAALDTF SQFGFHGTRL EQIAELAGVS KTNLLYYFPS DATA SEQUENCE KEALYIAVLR QILDIWLAPL KAFREDFAPL AAIKEYIRLK LEVSRDYPQA DATA SEQUENCE SRLFCXEXLA GAPLLXDELT GDLKALIDEK SALIAGWVKS GKLAPIDPQH DATA SEQUENCE LIFXIWASTQ HYADFAPQVE AVTGATLRDE VFFNQTVENV QRIIIEGIRP DATA SEQUENCE R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.020 0.000 0.893 11 R CA 0.000 56.111 56.100 0.019 0.000 0.921 11 R CB 0.000 30.309 30.300 0.015 0.000 0.687 12 S N 0.210 115.925 115.700 0.026 0.000 2.707 12 S HA 0.601 5.070 4.470 -0.000 0.000 0.303 12 S C 1.410 176.033 174.600 0.038 0.000 1.132 12 S CA 0.227 58.444 58.200 0.029 0.000 1.046 12 S CB 1.572 64.789 63.200 0.028 0.000 1.004 12 S HN 0.928 nan 8.310 nan 0.000 0.483 13 R N 2.171 122.690 120.500 0.032 0.000 2.082 13 R HA 0.052 4.391 4.340 -0.000 0.000 0.234 13 R C 2.249 178.572 176.300 0.039 0.000 1.136 13 R CA 2.142 58.260 56.100 0.031 0.000 0.935 13 R CB -1.519 28.794 30.300 0.023 0.000 0.842 13 R HN 0.784 nan 8.270 nan 0.000 0.430 14 A N 0.109 122.955 122.820 0.043 0.000 2.016 14 A HA 0.204 4.523 4.320 -0.000 0.000 0.217 14 A C 2.544 180.179 177.584 0.086 0.000 1.162 14 A CA 1.291 53.359 52.037 0.051 0.000 0.662 14 A CB -0.178 18.849 19.000 0.045 0.000 0.812 14 A HN 0.325 nan 8.150 nan 0.000 0.450 15 V N -0.336 119.645 119.914 0.111 0.000 2.244 15 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 15 V C 2.817 179.020 176.094 0.181 0.000 1.042 15 V CA 2.278 64.698 62.300 0.201 0.000 1.006 15 V CB -0.989 30.919 31.823 0.143 0.000 0.641 15 V HN 0.679 nan 8.190 nan 0.000 0.446 16 S N 0.353 116.120 115.700 0.111 0.000 2.372 16 S HA -0.302 4.168 4.470 -0.000 0.000 0.227 16 S C 2.089 176.721 174.600 0.054 0.000 1.044 16 S CA 2.241 60.491 58.200 0.083 0.000 1.050 16 S CB -0.491 62.744 63.200 0.058 0.000 0.901 16 S HN 0.635 nan 8.310 nan 0.000 0.447 17 A N 1.002 123.845 122.820 0.038 0.000 1.933 17 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 17 A C 2.210 179.778 177.584 -0.027 0.000 1.175 17 A CA 1.615 53.658 52.037 0.011 0.000 0.628 17 A CB -0.547 18.461 19.000 0.013 0.000 0.814 17 A HN 0.665 nan 8.150 nan 0.000 0.444 18 K N -0.465 119.902 120.400 -0.054 0.000 2.057 18 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 18 K C 2.191 178.596 176.600 -0.325 0.000 1.050 18 K CA 1.471 57.644 56.287 -0.192 0.000 0.935 18 K CB -0.154 32.195 32.500 -0.251 0.000 0.715 18 K HN 0.421 nan 8.250 nan 0.000 0.439 19 K N 1.231 121.443 120.400 -0.312 0.000 2.044 19 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 19 K C 2.262 178.859 176.600 -0.005 0.000 1.049 19 K CA 1.685 57.876 56.287 -0.160 0.000 0.927 19 K CB 0.119 32.676 32.500 0.094 0.000 0.713 19 K HN -0.156 nan 8.250 nan 0.000 0.443 20 K N -0.430 119.971 120.400 0.002 0.000 2.097 20 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 20 K C 2.139 178.736 176.600 -0.005 0.000 1.049 20 K CA 1.084 57.383 56.287 0.020 0.000 0.933 20 K CB -0.586 31.928 32.500 0.023 0.000 0.717 20 K HN 0.463 nan 8.250 nan 0.000 0.442 21 A N 0.696 123.495 122.820 -0.034 0.000 1.933 21 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 21 A C 2.223 179.780 177.584 -0.045 0.000 1.175 21 A CA 1.662 53.675 52.037 -0.040 0.000 0.628 21 A CB -0.529 18.440 19.000 -0.052 0.000 0.814 21 A HN 0.424 nan 8.150 nan 0.000 0.444 22 I N -0.563 119.973 120.570 -0.055 0.000 2.202 22 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 22 I C 2.363 178.453 176.117 -0.044 0.000 1.091 22 I CA 1.065 62.344 61.300 -0.036 0.000 1.368 22 I CB -0.348 37.668 38.000 0.026 0.000 1.058 22 I HN 0.267 nan 8.210 nan 0.000 0.410 23 L N -0.073 121.142 121.223 -0.014 0.000 2.042 23 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 23 L C 2.750 179.607 176.870 -0.022 0.000 1.076 23 L CA 1.609 56.425 54.840 -0.039 0.000 0.749 23 L CB -0.583 41.485 42.059 0.014 0.000 0.893 23 L HN 0.280 nan 8.230 nan 0.000 0.432 24 S N -0.314 115.379 115.700 -0.011 0.000 2.355 24 S HA -0.141 4.328 4.470 -0.000 0.000 0.222 24 S C 2.173 176.761 174.600 -0.021 0.000 1.031 24 S CA 1.072 59.269 58.200 -0.006 0.000 0.993 24 S CB -0.120 63.078 63.200 -0.002 0.000 0.859 24 S HN 0.395 nan 8.310 nan 0.000 0.453 25 A N 1.571 124.367 122.820 -0.040 0.000 1.908 25 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 25 A C 2.497 180.019 177.584 -0.103 0.000 1.181 25 A CA 1.974 53.974 52.037 -0.062 0.000 0.627 25 A CB -1.470 17.489 19.000 -0.068 0.000 0.818 25 A HN 0.819 nan 8.150 nan 0.000 0.445 26 A N -0.351 122.403 122.820 -0.111 0.000 1.858 26 A HA -0.034 4.285 4.320 -0.000 0.000 0.216 26 A C 2.140 179.733 177.584 0.015 0.000 1.190 26 A CA 1.802 53.745 52.037 -0.157 0.000 0.617 26 A CB -0.747 18.228 19.000 -0.043 0.000 0.827 26 A HN 0.771 nan 8.150 nan 0.000 0.443 27 L N 0.372 121.636 121.223 0.069 0.000 1.971 27 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 27 L C 1.729 178.647 176.870 0.079 0.000 1.072 27 L CA 2.839 57.742 54.840 0.106 0.000 0.758 27 L CB -1.056 41.033 42.059 0.049 0.000 0.889 27 L HN 0.369 nan 8.230 nan 0.000 0.433 28 D N -1.083 119.327 120.400 0.016 0.000 2.133 28 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 28 D C 2.078 178.359 176.300 -0.033 0.000 0.997 28 D CA 1.876 55.869 54.000 -0.012 0.000 0.840 28 D CB -0.191 40.593 40.800 -0.027 0.000 0.947 28 D HN 0.444 nan 8.370 nan 0.000 0.452 29 T N -0.566 113.956 114.554 -0.053 0.000 2.851 29 T HA -0.007 4.343 4.350 -0.000 0.000 0.262 29 T C 1.873 176.586 174.700 0.023 0.000 1.043 29 T CA 0.379 62.455 62.100 -0.040 0.000 1.140 29 T CB -0.385 68.407 68.868 -0.128 0.000 0.872 29 T HN 0.148 nan 8.240 nan 0.000 0.446 30 F N 2.173 122.174 119.950 0.086 0.000 2.171 30 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 30 F C 2.834 178.683 175.800 0.081 0.000 1.090 30 F CA 1.026 59.104 58.000 0.130 0.000 1.293 30 F CB -0.249 38.887 39.000 0.227 0.000 1.013 30 F HN 0.195 nan 8.300 nan 0.000 0.486 31 S N -0.979 114.844 115.700 0.206 0.000 2.489 31 S HA -0.096 4.373 4.470 -0.000 0.000 0.228 31 S C 1.665 176.238 174.600 -0.046 0.000 0.995 31 S CA 0.340 58.593 58.200 0.088 0.000 0.934 31 S CB -0.205 63.030 63.200 0.058 0.000 0.771 31 S HN 0.404 nan 8.310 nan 0.000 0.522 32 Q N 0.116 119.801 119.800 -0.191 0.000 2.061 32 Q HA 0.180 4.519 4.340 -0.000 0.000 0.195 32 Q C 0.921 176.612 176.000 -0.515 0.000 0.967 32 Q CA 1.082 56.563 55.803 -0.536 0.000 0.829 32 Q CB -0.139 27.942 28.738 -1.096 0.000 0.900 32 Q HN 0.686 nan 8.270 nan 0.000 0.450 33 F N -0.436 119.553 119.950 0.065 0.000 2.678 33 F HA 0.350 4.875 4.527 -0.003 0.000 0.305 33 F C 1.132 176.995 175.800 0.105 0.000 1.090 33 F CA 0.379 58.414 58.000 0.059 0.000 1.272 33 F CB 0.351 39.360 39.000 0.016 0.000 1.060 33 F HN 0.084 nan 8.300 nan 0.000 0.576 34 G N 0.681 109.656 108.800 0.291 0.000 2.829 34 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.628 34 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.628 34 G C 0.382 175.476 174.900 0.324 0.000 1.412 34 G CA -0.110 45.157 45.100 0.277 0.000 0.864 34 G HN 0.198 nan 8.290 nan 0.000 0.544 35 F N 0.166 120.095 119.950 -0.035 0.000 2.075 35 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 35 F C 2.605 178.313 175.800 -0.153 0.000 1.113 35 F CA 2.739 60.538 58.000 -0.335 0.000 1.218 35 F CB -0.080 38.349 39.000 -0.951 0.000 0.984 35 F HN 0.554 nan 8.300 nan 0.000 0.472 36 H N -0.948 118.149 119.070 0.045 0.000 2.512 36 H HA 0.144 4.699 4.556 -0.001 0.000 0.279 36 H C 2.390 177.691 175.328 -0.044 0.000 0.999 36 H CA 0.939 56.967 56.048 -0.033 0.000 1.283 36 H CB -0.601 29.213 29.762 0.086 0.000 1.421 36 H HN 0.453 nan 8.280 nan 0.000 0.554 37 G N 0.509 109.393 108.800 0.140 0.000 2.464 37 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 37 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 37 G C 0.715 175.605 174.900 -0.018 0.000 1.138 37 G CA 0.192 45.345 45.100 0.089 0.000 0.793 37 G HN 0.191 nan 8.290 nan 0.000 0.539 38 T N 1.184 115.746 114.554 0.014 0.000 2.919 38 T HA 0.461 4.810 4.350 -0.000 0.000 0.302 38 T C 0.115 174.702 174.700 -0.187 0.000 1.031 38 T CA 0.063 62.106 62.100 -0.095 0.000 1.127 38 T CB 1.231 70.024 68.868 -0.125 0.000 0.952 38 T HN 0.138 nan 8.240 nan 0.000 0.540 39 R N 1.911 122.290 120.500 -0.201 0.000 2.637 39 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 39 R C 1.181 177.382 176.300 -0.166 0.000 0.963 39 R CA -0.813 55.185 56.100 -0.171 0.000 0.901 39 R CB 1.384 31.596 30.300 -0.146 0.000 1.160 39 R HN 0.525 nan 8.270 nan 0.000 0.457 40 L N 2.459 123.607 121.223 -0.124 0.000 2.042 40 L HA -0.260 4.079 4.340 -0.000 0.000 0.210 40 L C 2.933 179.755 176.870 -0.080 0.000 1.076 40 L CA 2.176 56.960 54.840 -0.093 0.000 0.749 40 L CB -0.571 41.470 42.059 -0.031 0.000 0.893 40 L HN 0.972 nan 8.230 nan 0.000 0.432 41 E N 0.095 120.253 120.200 -0.069 0.000 2.108 41 E HA -0.366 3.984 4.350 -0.000 0.000 0.203 41 E C 1.914 178.470 176.600 -0.075 0.000 1.022 41 E CA 2.157 58.521 56.400 -0.060 0.000 0.823 41 E CB -0.877 28.788 29.700 -0.058 0.000 0.744 41 E HN 0.675 nan 8.360 nan 0.000 0.456 42 Q N -0.656 119.081 119.800 -0.104 0.000 2.050 42 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 42 Q C 2.581 178.524 176.000 -0.095 0.000 0.980 42 Q CA 1.581 57.323 55.803 -0.101 0.000 0.840 42 Q CB -0.270 28.393 28.738 -0.125 0.000 0.898 42 Q HN 0.694 nan 8.270 nan 0.000 0.424 43 I N 0.696 121.185 120.570 -0.135 0.000 2.127 43 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 43 I C 2.495 178.564 176.117 -0.081 0.000 1.075 43 I CA 1.068 62.284 61.300 -0.140 0.000 1.334 43 I CB -0.554 37.320 38.000 -0.210 0.000 1.040 43 I HN 0.191 nan 8.210 nan 0.000 0.405 44 A N 0.394 123.179 122.820 -0.059 0.000 1.892 44 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 44 A C 2.308 179.872 177.584 -0.032 0.000 1.188 44 A CA 2.304 54.323 52.037 -0.030 0.000 0.631 44 A CB -0.829 18.163 19.000 -0.013 0.000 0.822 44 A HN 0.552 nan 8.150 nan 0.000 0.447 45 E N -0.377 119.800 120.200 -0.038 0.000 2.023 45 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 45 E C 2.017 178.598 176.600 -0.031 0.000 1.003 45 E CA 1.328 57.708 56.400 -0.033 0.000 0.809 45 E CB -0.309 29.369 29.700 -0.036 0.000 0.755 45 E HN 0.556 nan 8.360 nan 0.000 0.449 46 L N 0.178 121.379 121.223 -0.035 0.000 2.081 46 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 46 L C 2.256 179.107 176.870 -0.032 0.000 1.080 46 L CA 1.453 56.274 54.840 -0.030 0.000 0.754 46 L CB -0.261 41.777 42.059 -0.035 0.000 0.893 46 L HN 0.294 nan 8.230 nan 0.000 0.433 47 A N -1.039 121.758 122.820 -0.038 0.000 2.218 47 A HA 0.213 4.533 4.320 -0.000 0.000 0.209 47 A C 1.504 179.068 177.584 -0.033 0.000 1.168 47 A CA 0.681 52.694 52.037 -0.039 0.000 0.804 47 A CB -0.385 18.585 19.000 -0.049 0.000 0.834 47 A HN 0.598 nan 8.150 nan 0.000 0.482 48 G N -0.659 108.125 108.800 -0.027 0.000 2.246 48 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.273 48 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.273 48 G C 0.220 175.108 174.900 -0.019 0.000 1.055 48 G CA 0.815 45.902 45.100 -0.021 0.000 0.851 48 G HN 1.848 nan 8.290 nan 0.000 0.500 49 V N -2.938 116.965 119.914 -0.019 0.000 3.102 49 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 49 V C 0.564 176.657 176.094 -0.002 0.000 1.135 49 V CA -0.073 62.222 62.300 -0.008 0.000 1.022 49 V CB 1.690 33.508 31.823 -0.008 0.000 1.056 49 V HN 1.484 nan 8.190 nan 0.000 0.436 50 S N 1.067 116.769 115.700 0.004 0.000 2.614 50 S HA 0.322 4.792 4.470 -0.000 0.000 0.265 50 S C 0.889 175.503 174.600 0.023 0.000 1.303 50 S CA 0.233 58.435 58.200 0.004 0.000 1.000 50 S CB 1.059 64.255 63.200 -0.007 0.000 0.935 50 S HN 1.036 nan 8.310 nan 0.000 0.551 51 K N 0.319 120.732 120.400 0.022 0.000 2.057 51 K HA -0.111 4.208 4.320 -0.000 0.000 0.207 51 K C 1.953 178.599 176.600 0.077 0.000 1.049 51 K CA 1.762 58.075 56.287 0.042 0.000 0.931 51 K CB -0.858 31.657 32.500 0.026 0.000 0.714 51 K HN 0.774 nan 8.250 nan 0.000 0.440 52 T N 0.777 115.364 114.554 0.055 0.000 2.708 52 T HA -0.154 4.195 4.350 -0.000 0.000 0.266 52 T C 1.609 176.347 174.700 0.063 0.000 1.037 52 T CA 1.664 63.804 62.100 0.066 0.000 1.146 52 T CB -0.389 68.475 68.868 -0.007 0.000 0.865 52 T HN 0.451 nan 8.240 nan 0.000 0.435 53 N N 0.450 119.157 118.700 0.011 0.000 2.043 53 N HA -0.101 4.639 4.740 -0.000 0.000 0.193 53 N C 2.015 177.686 175.510 0.268 0.000 1.037 53 N CA 1.058 54.141 53.050 0.054 0.000 0.851 53 N CB -0.221 38.301 38.487 0.058 0.000 1.027 53 N HN 0.278 nan 8.380 nan 0.000 0.422 54 L N 1.073 122.432 121.223 0.227 0.000 2.013 54 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 54 L C 2.074 179.179 176.870 0.391 0.000 1.073 54 L CA 1.244 56.262 54.840 0.297 0.000 0.753 54 L CB -0.289 41.881 42.059 0.185 0.000 0.890 54 L HN 0.308 nan 8.230 nan 0.000 0.432 55 L N -1.396 120.017 121.223 0.316 0.000 2.261 55 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 55 L C 2.315 179.363 176.870 0.297 0.000 1.114 55 L CA 0.941 55.960 54.840 0.299 0.000 0.777 55 L CB -0.523 41.687 42.059 0.251 0.000 0.910 55 L HN 0.339 nan 8.230 nan 0.000 0.440 56 Y N -1.622 118.721 120.300 0.072 0.000 2.314 56 Y HA -0.182 4.368 4.550 -0.001 0.000 0.293 56 Y C 2.257 178.043 175.900 -0.191 0.000 1.129 56 Y CA 0.887 58.948 58.100 -0.065 0.000 1.201 56 Y CB -0.550 37.836 38.460 -0.124 0.000 0.999 56 Y HN 0.071 nan 8.280 nan 0.000 0.541 57 Y N -2.054 118.249 120.300 0.004 0.000 2.243 57 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 57 Y C 0.068 175.488 175.900 -0.801 0.000 1.124 57 Y CA 0.806 58.665 58.100 -0.402 0.000 1.159 57 Y CB -0.070 38.159 38.460 -0.386 0.000 1.008 57 Y HN -0.189 nan 8.280 nan 0.000 0.527 58 F N -0.022 120.075 119.950 0.244 0.000 2.617 58 F HA 0.347 4.874 4.527 -0.000 0.000 0.325 58 F C -2.124 173.752 175.800 0.125 0.000 1.179 58 F CA -2.506 55.589 58.000 0.158 0.000 0.965 58 F CB 1.651 40.751 39.000 0.167 0.000 1.232 58 F HN -0.283 nan 8.300 nan 0.000 0.461 59 P HA 0.035 nan 4.420 nan 0.000 0.245 59 P C -0.191 177.195 177.300 0.144 0.000 1.212 59 P CA 0.531 63.711 63.100 0.133 0.000 0.774 59 P CB 0.491 32.225 31.700 0.057 0.000 0.999 60 S N -2.372 113.441 115.700 0.189 0.000 2.615 60 S HA 0.304 4.773 4.470 -0.000 0.000 0.268 60 S C 0.685 175.405 174.600 0.200 0.000 1.146 60 S CA -0.820 57.478 58.200 0.165 0.000 0.818 60 S CB 1.540 64.824 63.200 0.141 0.000 1.111 60 S HN -0.181 nan 8.310 nan 0.000 0.465 61 K N 0.628 121.133 120.400 0.176 0.000 2.097 61 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 61 K C 1.941 178.767 176.600 0.377 0.000 1.049 61 K CA 1.846 58.256 56.287 0.205 0.000 0.933 61 K CB -0.332 32.171 32.500 0.005 0.000 0.717 61 K HN 0.737 nan 8.250 nan 0.000 0.442 62 E N 0.058 120.478 120.200 0.367 0.000 2.051 62 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 62 E C 1.782 178.515 176.600 0.222 0.000 0.991 62 E CA 1.234 57.816 56.400 0.304 0.000 0.799 62 E CB -0.199 29.594 29.700 0.155 0.000 0.748 62 E HN 0.378 nan 8.360 nan 0.000 0.449 63 A N 1.095 124.035 122.820 0.201 0.000 1.908 63 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 63 A C 2.189 179.876 177.584 0.170 0.000 1.181 63 A CA 1.527 53.681 52.037 0.195 0.000 0.627 63 A CB -0.778 18.364 19.000 0.236 0.000 0.818 63 A HN 0.426 nan 8.150 nan 0.000 0.445 64 L N -1.637 119.671 121.223 0.142 0.000 2.056 64 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 64 L C 2.257 179.132 176.870 0.008 0.000 1.078 64 L CA 2.307 57.061 54.840 -0.144 0.000 0.749 64 L CB -1.092 40.914 42.059 -0.088 0.000 0.901 64 L HN 0.536 nan 8.230 nan 0.000 0.433 65 Y N -0.372 119.932 120.300 0.008 0.000 2.181 65 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 65 Y C 2.385 178.173 175.900 -0.186 0.000 1.146 65 Y CA 1.957 59.915 58.100 -0.237 0.000 1.164 65 Y CB -0.067 38.148 38.460 -0.410 0.000 0.982 65 Y HN 0.195 nan 8.280 nan 0.000 0.515 66 I N -0.059 120.478 120.570 -0.055 0.000 2.315 66 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 66 I C 2.635 178.688 176.117 -0.108 0.000 1.117 66 I CA 1.018 62.248 61.300 -0.117 0.000 1.404 66 I CB -0.617 37.371 38.000 -0.019 0.000 1.071 66 I HN 0.343 nan 8.210 nan 0.000 0.419 67 A N 0.631 123.418 122.820 -0.056 0.000 1.877 67 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 67 A C 2.495 180.023 177.584 -0.094 0.000 1.186 67 A CA 2.080 54.099 52.037 -0.030 0.000 0.620 67 A CB -1.105 17.901 19.000 0.010 0.000 0.822 67 A HN 0.364 nan 8.150 nan 0.000 0.443 68 V N -0.871 118.954 119.914 -0.148 0.000 2.427 68 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 68 V C 2.171 178.155 176.094 -0.182 0.000 1.051 68 V CA 2.180 64.399 62.300 -0.135 0.000 1.048 68 V CB -0.654 31.126 31.823 -0.072 0.000 0.666 68 V HN 0.466 nan 8.190 nan 0.000 0.456 69 L N -0.258 120.810 121.223 -0.258 0.000 2.156 69 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 69 L C 2.861 179.643 176.870 -0.147 0.000 1.095 69 L CA 1.687 56.391 54.840 -0.227 0.000 0.770 69 L CB -0.547 41.307 42.059 -0.340 0.000 0.914 69 L HN 0.324 nan 8.230 nan 0.000 0.439 70 R N 0.231 120.655 120.500 -0.126 0.000 2.115 70 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 70 R C 2.214 178.441 176.300 -0.122 0.000 1.111 70 R CA 1.335 57.385 56.100 -0.085 0.000 0.976 70 R CB -0.180 30.096 30.300 -0.041 0.000 0.870 70 R HN 0.375 nan 8.270 nan 0.000 0.445 71 Q N -0.495 119.219 119.800 -0.143 0.000 2.030 71 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 71 Q C 1.985 177.801 176.000 -0.306 0.000 0.986 71 Q CA 1.801 57.497 55.803 -0.177 0.000 0.843 71 Q CB -0.251 28.396 28.738 -0.152 0.000 0.904 71 Q HN 0.321 nan 8.270 nan 0.000 0.420 72 I N 0.257 120.575 120.570 -0.420 0.000 2.394 72 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 72 I C 1.845 177.454 176.117 -0.846 0.000 1.136 72 I CA 0.706 61.565 61.300 -0.736 0.000 1.425 72 I CB -0.117 37.364 38.000 -0.864 0.000 1.079 72 I HN 0.160 nan 8.210 nan 0.000 0.425 73 L N 0.522 121.426 121.223 -0.531 0.000 2.042 73 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 73 L C 1.960 178.741 176.870 -0.147 0.000 1.076 73 L CA 1.930 56.603 54.840 -0.278 0.000 0.749 73 L CB -1.249 40.754 42.059 -0.094 0.000 0.893 73 L HN 0.282 nan 8.230 nan 0.000 0.432 74 D N -1.110 119.198 120.400 -0.153 0.000 2.183 74 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 74 D C 2.359 178.611 176.300 -0.080 0.000 0.969 74 D CA 1.032 54.982 54.000 -0.084 0.000 0.842 74 D CB 0.059 40.815 40.800 -0.074 0.000 0.957 74 D HN 0.342 nan 8.370 nan 0.000 0.484 75 I N -0.163 120.300 120.570 -0.177 0.000 2.163 75 I HA -0.233 3.936 4.170 -0.000 0.000 0.240 75 I C 2.221 178.352 176.117 0.024 0.000 1.081 75 I CA 0.688 61.895 61.300 -0.155 0.000 1.353 75 I CB -0.226 37.547 38.000 -0.378 0.000 1.054 75 I HN 0.060 nan 8.210 nan 0.000 0.407 76 W N 0.990 122.197 121.300 -0.154 0.000 2.305 76 W HA -0.199 4.461 4.660 -0.001 0.000 0.308 76 W C 2.381 178.880 176.519 -0.034 0.000 1.226 76 W CA 1.163 58.429 57.345 -0.131 0.000 1.253 76 W CB -1.081 28.189 29.460 -0.317 0.000 1.146 76 W HN 0.159 nan 8.180 nan 0.000 0.507 77 L N -0.686 120.644 121.223 0.179 0.000 2.446 77 L HA 0.028 4.367 4.340 -0.000 0.000 0.219 77 L C 2.533 179.439 176.870 0.060 0.000 1.116 77 L CA 0.476 55.379 54.840 0.106 0.000 0.844 77 L CB -1.047 41.047 42.059 0.058 0.000 0.970 77 L HN -0.160 nan 8.230 nan 0.000 0.457 78 A N 1.686 124.549 122.820 0.073 0.000 1.870 78 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 78 A C -0.066 177.553 177.584 0.059 0.000 1.224 78 A CA 2.220 54.294 52.037 0.061 0.000 0.650 78 A CB -2.029 17.012 19.000 0.070 0.000 0.836 78 A HN 0.261 nan 8.150 nan 0.000 0.454 79 P HA -0.154 nan 4.420 nan 0.000 0.216 79 P C 1.594 178.830 177.300 -0.106 0.000 1.150 79 P CA 1.136 64.281 63.100 0.076 0.000 0.843 79 P CB -0.090 31.711 31.700 0.168 0.000 0.787 80 L N -0.244 120.758 121.223 -0.369 0.000 2.109 80 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 80 L C 1.981 178.667 176.870 -0.306 0.000 1.086 80 L CA 1.883 56.312 54.840 -0.686 0.000 0.760 80 L CB -1.030 40.700 42.059 -0.548 0.000 0.910 80 L HN -0.190 nan 8.230 nan 0.000 0.437 81 K N -0.556 119.777 120.400 -0.112 0.000 2.152 81 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 81 K C 2.056 178.669 176.600 0.021 0.000 1.048 81 K CA 1.212 57.479 56.287 -0.034 0.000 0.933 81 K CB -0.358 32.141 32.500 -0.000 0.000 0.721 81 K HN 0.453 nan 8.250 nan 0.000 0.447 82 A N 1.398 124.269 122.820 0.085 0.000 1.940 82 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 82 A C 0.535 178.196 177.584 0.128 0.000 1.176 82 A CA 0.748 52.889 52.037 0.174 0.000 0.631 82 A CB -0.580 18.581 19.000 0.268 0.000 0.814 82 A HN 0.128 nan 8.150 nan 0.000 0.446 83 F N 0.921 120.759 119.950 -0.187 0.000 2.623 83 F HA 0.140 4.667 4.527 -0.000 0.000 0.386 83 F C 1.158 176.575 175.800 -0.639 0.000 1.068 83 F CA 0.509 58.254 58.000 -0.425 0.000 1.265 83 F CB 0.243 39.151 39.000 -0.153 0.000 1.026 83 F HN 0.185 nan 8.300 nan 0.000 0.568 84 R N 2.210 122.021 120.500 -1.148 0.000 2.808 84 R HA 0.130 4.470 4.340 -0.000 0.000 0.272 84 R C 1.126 177.377 176.300 -0.082 0.000 0.995 84 R CA -0.781 54.989 56.100 -0.549 0.000 0.917 84 R CB 1.325 31.352 30.300 -0.455 0.000 1.217 84 R HN 0.728 nan 8.270 nan 0.000 0.471 85 E N 1.180 121.467 120.200 0.145 0.000 2.197 85 E HA -0.265 4.084 4.350 -0.000 0.000 0.205 85 E C 0.065 176.922 176.600 0.429 0.000 1.029 85 E CA 2.457 59.077 56.400 0.367 0.000 0.828 85 E CB 0.172 29.966 29.700 0.157 0.000 0.737 85 E HN 0.573 nan 8.360 nan 0.000 0.464 86 D N -0.966 119.586 120.400 0.253 0.000 2.349 86 D HA -0.001 4.638 4.640 -0.000 0.000 0.214 86 D C 0.134 176.518 176.300 0.141 0.000 1.063 86 D CA -0.228 53.878 54.000 0.176 0.000 0.847 86 D CB -0.475 40.419 40.800 0.156 0.000 0.933 86 D HN -0.007 nan 8.370 nan 0.000 0.513 87 F N 2.013 121.814 119.950 -0.248 0.000 2.459 87 F HA 0.423 4.950 4.527 -0.001 0.000 0.346 87 F C 1.190 176.650 175.800 -0.566 0.000 1.128 87 F CA -2.004 55.772 58.000 -0.374 0.000 1.268 87 F CB 0.481 39.230 39.000 -0.418 0.000 1.161 87 F HN -0.085 nan 8.300 nan 0.000 0.583 88 A N 5.910 128.538 122.820 -0.319 0.000 2.444 88 A HA 0.302 4.622 4.320 -0.000 0.000 0.287 88 A C -1.707 175.610 177.584 -0.445 0.000 1.195 88 A CA -1.020 50.805 52.037 -0.353 0.000 0.858 88 A CB -0.355 18.496 19.000 -0.248 0.000 1.117 88 A HN 0.544 nan 8.150 nan 0.000 0.521 89 P HA -0.175 nan 4.420 nan 0.000 0.215 89 P C 1.517 178.648 177.300 -0.282 0.000 1.157 89 P CA 0.919 63.589 63.100 -0.718 0.000 0.868 89 P CB 0.067 31.236 31.700 -0.885 0.000 0.788 90 L N -0.868 120.243 121.223 -0.186 0.000 1.994 90 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 90 L C 2.547 179.373 176.870 -0.074 0.000 1.071 90 L CA 1.767 56.558 54.840 -0.082 0.000 0.745 90 L CB -1.503 40.515 42.059 -0.069 0.000 0.892 90 L HN -0.050 nan 8.230 nan 0.000 0.431 91 A N 0.231 122.981 122.820 -0.117 0.000 1.915 91 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 91 A C 2.474 180.010 177.584 -0.080 0.000 1.198 91 A CA 2.527 54.500 52.037 -0.106 0.000 0.647 91 A CB -0.868 18.040 19.000 -0.154 0.000 0.825 91 A HN 0.486 nan 8.150 nan 0.000 0.456 92 A N -0.705 122.034 122.820 -0.136 0.000 1.897 92 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 92 A C 2.119 179.767 177.584 0.108 0.000 1.181 92 A CA 1.313 53.276 52.037 -0.125 0.000 0.620 92 A CB -0.521 18.224 19.000 -0.425 0.000 0.821 92 A HN 0.497 nan 8.150 nan 0.000 0.443 93 I N -0.555 120.101 120.570 0.145 0.000 2.286 93 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 93 I C 2.496 178.753 176.117 0.233 0.000 1.115 93 I CA 1.518 63.017 61.300 0.331 0.000 1.392 93 I CB -0.228 37.928 38.000 0.259 0.000 1.065 93 I HN 0.306 nan 8.210 nan 0.000 0.418 94 K N 0.822 121.293 120.400 0.117 0.000 2.020 94 K HA -0.279 4.040 4.320 -0.000 0.000 0.212 94 K C 2.162 178.828 176.600 0.110 0.000 1.050 94 K CA 1.959 58.291 56.287 0.075 0.000 0.929 94 K CB -0.127 32.389 32.500 0.026 0.000 0.714 94 K HN 0.268 nan 8.250 nan 0.000 0.443 95 E N -0.539 119.743 120.200 0.136 0.000 2.150 95 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 95 E C 1.850 178.613 176.600 0.271 0.000 0.985 95 E CA 0.907 57.405 56.400 0.162 0.000 0.814 95 E CB -0.116 29.663 29.700 0.133 0.000 0.752 95 E HN 0.449 nan 8.360 nan 0.000 0.466 96 Y N 0.662 121.079 120.300 0.195 0.000 2.181 96 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 96 Y C 2.089 178.083 175.900 0.156 0.000 1.146 96 Y CA 1.096 59.333 58.100 0.228 0.000 1.164 96 Y CB 0.054 38.716 38.460 0.336 0.000 0.982 96 Y HN 0.025 nan 8.280 nan 0.000 0.515 97 I N 0.308 120.943 120.570 0.108 0.000 2.179 97 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 97 I C 2.692 178.815 176.117 0.009 0.000 1.088 97 I CA 1.625 62.904 61.300 -0.034 0.000 1.357 97 I CB -0.456 37.525 38.000 -0.032 0.000 1.051 97 I HN 0.220 nan 8.210 nan 0.000 0.409 98 R N 1.339 121.876 120.500 0.061 0.000 2.073 98 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 98 R C 2.364 178.758 176.300 0.157 0.000 1.134 98 R CA 1.482 57.628 56.100 0.076 0.000 0.952 98 R CB -0.245 30.111 30.300 0.094 0.000 0.850 98 R HN 0.289 nan 8.270 nan 0.000 0.433 99 L N 0.792 122.130 121.223 0.192 0.000 2.046 99 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 99 L C 2.628 179.634 176.870 0.226 0.000 1.077 99 L CA 1.240 56.216 54.840 0.226 0.000 0.747 99 L CB -0.399 41.812 42.059 0.254 0.000 0.896 99 L HN 0.149 nan 8.230 nan 0.000 0.432 100 K N 0.230 120.733 120.400 0.172 0.000 2.057 100 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 100 K C 2.108 178.799 176.600 0.152 0.000 1.049 100 K CA 1.346 57.702 56.287 0.116 0.000 0.931 100 K CB -0.441 32.016 32.500 -0.073 0.000 0.714 100 K HN 0.310 nan 8.250 nan 0.000 0.440 101 L N 0.877 122.174 121.223 0.122 0.000 2.093 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 101 L C 2.280 179.367 176.870 0.360 0.000 1.085 101 L CA 1.083 56.010 54.840 0.146 0.000 0.755 101 L CB -0.299 41.705 42.059 -0.092 0.000 0.904 101 L HN 0.237 nan 8.230 nan 0.000 0.435 102 E N -0.361 120.079 120.200 0.399 0.000 2.085 102 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 102 E C 2.206 178.986 176.600 0.299 0.000 0.994 102 E CA 1.831 58.449 56.400 0.364 0.000 0.801 102 E CB -0.163 29.699 29.700 0.270 0.000 0.743 102 E HN 0.477 nan 8.360 nan 0.000 0.453 103 V N -1.270 118.844 119.914 0.333 0.000 2.719 103 V HA -0.097 4.022 4.120 -0.000 0.000 0.252 103 V C 2.031 178.370 176.094 0.408 0.000 1.065 103 V CA 1.657 64.208 62.300 0.417 0.000 1.086 103 V CB 0.209 32.268 31.823 0.394 0.000 0.700 103 V HN 0.046 nan 8.190 nan 0.000 0.467 104 S N 0.304 116.218 115.700 0.358 0.000 2.368 104 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 104 S C 2.056 176.821 174.600 0.276 0.000 1.030 104 S CA 2.070 60.465 58.200 0.325 0.000 0.999 104 S CB -0.517 62.869 63.200 0.309 0.000 0.844 104 S HN 0.752 nan 8.310 nan 0.000 0.459 105 R N 0.849 121.516 120.500 0.279 0.000 2.073 105 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 105 R C 1.063 177.403 176.300 0.067 0.000 1.134 105 R CA 1.817 58.032 56.100 0.191 0.000 0.952 105 R CB -0.175 30.212 30.300 0.146 0.000 0.850 105 R HN 0.274 nan 8.270 nan 0.000 0.433 106 D N -1.238 119.182 120.400 0.033 0.000 2.301 106 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 106 D C -0.038 176.013 176.300 -0.414 0.000 0.979 106 D CA 0.944 54.811 54.000 -0.221 0.000 0.874 106 D CB 0.372 40.988 40.800 -0.308 0.000 0.968 106 D HN 0.298 nan 8.370 nan 0.000 0.510 107 Y N -0.094 120.243 120.300 0.061 0.000 2.577 107 Y HA 0.222 4.772 4.550 -0.000 0.000 0.307 107 Y C -1.676 174.256 175.900 0.054 0.000 0.940 107 Y CA -1.396 56.721 58.100 0.030 0.000 1.132 107 Y CB 1.222 39.672 38.460 -0.017 0.000 1.184 107 Y HN -0.063 nan 8.280 nan 0.000 0.611 108 P HA -0.211 nan 4.420 nan 0.000 0.219 108 P C 1.417 178.790 177.300 0.122 0.000 1.150 108 P CA 1.359 64.552 63.100 0.155 0.000 0.814 108 P CB 0.558 32.330 31.700 0.118 0.000 0.787 109 Q N 0.143 119.996 119.800 0.088 0.000 2.084 109 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 109 Q C 2.245 178.286 176.000 0.068 0.000 0.978 109 Q CA 1.791 57.633 55.803 0.065 0.000 0.844 109 Q CB -0.589 28.175 28.738 0.043 0.000 0.898 109 Q HN 0.108 nan 8.270 nan 0.000 0.426 110 A N 0.059 122.920 122.820 0.069 0.000 1.908 110 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 110 A C 2.184 179.764 177.584 -0.007 0.000 1.181 110 A CA 1.888 53.922 52.037 -0.005 0.000 0.627 110 A CB -1.008 17.954 19.000 -0.064 0.000 0.818 110 A HN 0.462 nan 8.150 nan 0.000 0.445 111 S N -0.716 115.034 115.700 0.084 0.000 2.368 111 S HA -0.188 4.281 4.470 -0.000 0.000 0.225 111 S C 2.190 176.945 174.600 0.258 0.000 1.030 111 S CA 1.456 59.801 58.200 0.242 0.000 0.999 111 S CB -0.347 63.074 63.200 0.368 0.000 0.844 111 S HN 0.618 nan 8.310 nan 0.000 0.459 112 R N -0.012 120.590 120.500 0.169 0.000 2.081 112 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 112 R C 2.303 178.676 176.300 0.122 0.000 1.131 112 R CA 1.505 57.684 56.100 0.132 0.000 0.960 112 R CB -0.575 29.769 30.300 0.074 0.000 0.856 112 R HN 0.369 nan 8.270 nan 0.000 0.436 113 L N 0.084 121.366 121.223 0.098 0.000 2.093 113 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 113 L C 1.985 178.889 176.870 0.056 0.000 1.085 113 L CA 1.479 56.358 54.840 0.065 0.000 0.755 113 L CB -0.427 41.650 42.059 0.030 0.000 0.904 113 L HN 0.030 nan 8.230 nan 0.000 0.435 114 F N -0.402 119.529 119.950 -0.031 0.000 2.102 114 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 114 F C 2.058 177.901 175.800 0.070 0.000 1.105 114 F CA 0.923 58.916 58.000 -0.012 0.000 1.239 114 F CB -0.558 38.469 39.000 0.044 0.000 0.991 114 F HN 0.191 nan 8.300 nan 0.000 0.474 120 A N 0.504 123.323 122.820 -0.002 0.000 2.235 120 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 120 A C 1.692 179.269 177.584 -0.012 0.000 1.172 120 A CA 1.293 53.332 52.037 0.003 0.000 0.786 120 A CB -0.358 18.649 19.000 0.011 0.000 0.804 120 A HN 0.808 nan 8.150 nan 0.000 0.479 121 G N -2.467 106.319 108.800 -0.022 0.000 2.157 121 G HA2 0.158 4.117 3.960 -0.000 0.000 0.239 121 G HA3 0.158 4.117 3.960 -0.000 0.000 0.239 121 G C 0.888 175.760 174.900 -0.047 0.000 0.982 121 G CA 0.736 45.820 45.100 -0.027 0.000 0.650 121 G HN 2.014 nan 8.290 nan 0.000 0.527 122 A N -0.493 122.283 122.820 -0.073 0.000 2.783 122 A HA -0.061 4.258 4.320 -0.000 0.000 0.292 122 A C 0.312 177.841 177.584 -0.091 0.000 1.495 122 A CA 1.925 53.899 52.037 -0.105 0.000 0.787 122 A CB -1.559 17.376 19.000 -0.108 0.000 1.017 122 A HN 0.973 nan 8.150 nan 0.000 0.516 123 P HA -0.180 nan 4.420 nan 0.000 0.215 123 P C 1.439 178.662 177.300 -0.129 0.000 1.157 123 P CA 1.600 64.643 63.100 -0.094 0.000 0.874 123 P CB -0.036 31.607 31.700 -0.095 0.000 0.790 124 L N -2.249 118.867 121.223 -0.178 0.000 2.375 124 L HA 0.110 4.449 4.340 -0.000 0.000 0.215 124 L C 1.928 178.729 176.870 -0.114 0.000 1.108 124 L CA 0.132 54.854 54.840 -0.197 0.000 0.830 124 L CB -0.241 41.619 42.059 -0.331 0.000 0.959 124 L HN -0.025 nan 8.230 nan 0.000 0.457 128 E N 0.926 121.131 120.200 0.008 0.000 2.107 128 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 128 E C 2.221 178.850 176.600 0.049 0.000 0.982 128 E CA 0.601 57.017 56.400 0.025 0.000 0.809 128 E CB 0.199 29.912 29.700 0.021 0.000 0.756 128 E HN 0.360 nan 8.360 nan 0.000 0.459 129 L N 0.928 122.181 121.223 0.050 0.000 2.027 129 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 129 L C 2.756 179.671 176.870 0.075 0.000 1.074 129 L CA 1.811 56.701 54.840 0.084 0.000 0.745 129 L CB -1.001 41.104 42.059 0.076 0.000 0.898 129 L HN 0.196 nan 8.230 nan 0.000 0.433 130 T N -2.957 111.626 114.554 0.048 0.000 2.951 130 T HA 0.025 4.374 4.350 -0.000 0.000 0.268 130 T C 1.486 176.208 174.700 0.037 0.000 1.073 130 T CA 0.675 62.800 62.100 0.041 0.000 1.134 130 T CB -0.449 68.435 68.868 0.026 0.000 0.884 130 T HN 0.366 nan 8.240 nan 0.000 0.479 131 G N 1.519 110.340 108.800 0.035 0.000 2.908 131 G HA2 0.129 4.089 3.960 -0.000 0.000 0.188 131 G HA3 0.129 4.089 3.960 -0.000 0.000 0.188 131 G C 0.811 175.733 174.900 0.036 0.000 1.903 131 G CA 0.383 45.500 45.100 0.030 0.000 0.883 131 G HN 0.281 nan 8.290 nan 0.000 0.515 132 D N -0.073 120.348 120.400 0.035 0.000 2.149 132 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 132 D C 2.326 178.657 176.300 0.052 0.000 1.001 132 D CA 0.854 54.877 54.000 0.037 0.000 0.849 132 D CB -0.253 40.567 40.800 0.032 0.000 0.939 132 D HN 0.139 nan 8.370 nan 0.000 0.449 133 L N 0.733 122.000 121.223 0.073 0.000 2.044 133 L HA -0.081 4.258 4.340 -0.000 0.000 0.205 133 L C 2.042 178.983 176.870 0.120 0.000 1.075 133 L CA 1.726 56.632 54.840 0.109 0.000 0.747 133 L CB -0.403 41.742 42.059 0.142 0.000 0.903 133 L HN -0.137 nan 8.230 nan 0.000 0.435 134 K N -0.372 120.089 120.400 0.102 0.000 2.009 134 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 134 K C 2.035 178.667 176.600 0.054 0.000 1.049 134 K CA 1.601 57.940 56.287 0.087 0.000 0.929 134 K CB -0.397 32.143 32.500 0.067 0.000 0.714 134 K HN 0.447 nan 8.250 nan 0.000 0.440 135 A N 1.454 124.299 122.820 0.040 0.000 1.903 135 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 135 A C 2.108 179.700 177.584 0.014 0.000 1.191 135 A CA 1.866 53.916 52.037 0.021 0.000 0.638 135 A CB -0.835 18.176 19.000 0.018 0.000 0.823 135 A HN 0.441 nan 8.150 nan 0.000 0.451 136 L N -0.400 120.840 121.223 0.028 0.000 2.046 136 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 136 L C 2.088 178.960 176.870 0.004 0.000 1.077 136 L CA 1.694 56.544 54.840 0.017 0.000 0.747 136 L CB -0.349 41.731 42.059 0.035 0.000 0.896 136 L HN 0.365 nan 8.230 nan 0.000 0.432 137 I N -0.474 120.117 120.570 0.035 0.000 2.546 137 I HA -0.187 3.983 4.170 -0.000 0.000 0.255 137 I C 2.009 178.093 176.117 -0.056 0.000 1.163 137 I CA 0.909 62.211 61.300 0.004 0.000 1.457 137 I CB -1.371 36.669 38.000 0.067 0.000 1.092 137 I HN 0.284 nan 8.210 nan 0.000 0.434 138 D N 0.763 121.142 120.400 -0.035 0.000 2.117 138 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 138 D C 2.123 178.379 176.300 -0.074 0.000 0.987 138 D CA 1.112 55.080 54.000 -0.054 0.000 0.829 138 D CB -0.020 40.761 40.800 -0.031 0.000 0.961 138 D HN 0.391 nan 8.370 nan 0.000 0.460 139 E N 0.331 120.493 120.200 -0.063 0.000 2.015 139 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 139 E C 1.643 178.177 176.600 -0.109 0.000 0.991 139 E CA 0.899 57.254 56.400 -0.075 0.000 0.802 139 E CB 0.231 29.898 29.700 -0.055 0.000 0.759 139 E HN -0.020 nan 8.360 nan 0.000 0.447 140 K N 0.513 120.846 120.400 -0.111 0.000 2.283 140 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 140 K C 2.191 178.687 176.600 -0.175 0.000 1.048 140 K CA 0.469 56.673 56.287 -0.138 0.000 0.948 140 K CB -0.377 32.017 32.500 -0.175 0.000 0.742 140 K HN -0.002 nan 8.250 nan 0.000 0.458 141 S N 1.190 116.786 115.700 -0.173 0.000 2.356 141 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 141 S C 2.061 176.531 174.600 -0.216 0.000 1.032 141 S CA 1.272 59.355 58.200 -0.195 0.000 1.005 141 S CB -0.201 62.893 63.200 -0.175 0.000 0.867 141 S HN 0.461 nan 8.310 nan 0.000 0.449 142 A N 1.354 124.060 122.820 -0.191 0.000 1.865 142 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 142 A C 2.062 179.454 177.584 -0.319 0.000 1.191 142 A CA 1.494 53.410 52.037 -0.201 0.000 0.623 142 A CB -0.931 17.979 19.000 -0.150 0.000 0.826 142 A HN 0.384 nan 8.150 nan 0.000 0.444 143 L N -0.465 120.530 121.223 -0.380 0.000 1.963 143 L HA -0.247 4.093 4.340 -0.000 0.000 0.220 143 L C 2.498 178.652 176.870 -1.194 0.000 1.076 143 L CA 2.208 56.624 54.840 -0.706 0.000 0.772 143 L CB -0.646 41.108 42.059 -0.510 0.000 0.892 143 L HN 0.449 nan 8.230 nan 0.000 0.435 144 I N -1.257 118.800 120.570 -0.856 0.000 2.179 144 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 144 I C 2.583 178.399 176.117 -0.503 0.000 1.088 144 I CA 1.264 62.078 61.300 -0.810 0.000 1.357 144 I CB -0.576 37.281 38.000 -0.237 0.000 1.051 144 I HN 0.296 nan 8.210 nan 0.000 0.409 145 A N 0.959 123.578 122.820 -0.336 0.000 1.927 145 A HA -0.254 4.065 4.320 -0.000 0.000 0.220 145 A C 2.428 179.897 177.584 -0.192 0.000 1.185 145 A CA 2.312 54.225 52.037 -0.205 0.000 0.639 145 A CB -1.662 17.236 19.000 -0.170 0.000 0.820 145 A HN 0.502 nan 8.150 nan 0.000 0.451 146 G N -1.094 107.522 108.800 -0.307 0.000 2.480 146 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 146 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 146 G C 1.461 176.357 174.900 -0.008 0.000 1.200 146 G CA 1.014 45.995 45.100 -0.199 0.000 0.782 146 G HN 0.783 nan 8.290 nan 0.000 0.554 147 W N 0.885 122.185 121.300 -0.001 0.000 2.305 147 W HA -0.141 4.519 4.660 -0.001 0.000 0.308 147 W C 2.769 179.286 176.519 -0.002 0.000 1.226 147 W CA 1.112 58.457 57.345 -0.001 0.000 1.253 147 W CB -0.850 28.612 29.460 0.003 0.000 1.146 147 W HN 0.175 nan 8.180 nan 0.000 0.507 148 V N -0.004 120.004 119.914 0.156 0.000 2.307 148 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 148 V C 2.222 178.351 176.094 0.058 0.000 1.045 148 V CA 2.500 64.853 62.300 0.090 0.000 1.024 148 V CB -1.362 30.485 31.823 0.040 0.000 0.651 148 V HN 0.141 nan 8.190 nan 0.000 0.449 149 K N 1.620 122.039 120.400 0.032 0.000 2.074 149 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 149 K C 2.461 179.084 176.600 0.039 0.000 1.048 149 K CA 2.241 58.541 56.287 0.021 0.000 0.926 149 K CB -1.263 31.237 32.500 -0.000 0.000 0.713 149 K HN 1.069 nan 8.250 nan 0.000 0.444 150 S N -1.568 114.173 115.700 0.068 0.000 2.607 150 S HA 0.208 4.678 4.470 -0.000 0.000 0.224 150 S C 1.565 176.203 174.600 0.063 0.000 0.969 150 S CA 0.874 59.117 58.200 0.072 0.000 0.927 150 S CB -0.129 63.133 63.200 0.104 0.000 0.772 150 S HN 1.154 nan 8.310 nan 0.000 0.533 151 G N 1.513 110.351 108.800 0.064 0.000 2.176 151 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 151 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 151 G C 0.761 175.693 174.900 0.053 0.000 0.979 151 G CA 0.438 45.567 45.100 0.049 0.000 0.641 151 G HN 0.546 nan 8.290 nan 0.000 0.530 152 K N -0.737 119.712 120.400 0.082 0.000 2.296 152 K HA 0.327 4.646 4.320 -0.000 0.000 0.200 152 K C 1.090 177.732 176.600 0.070 0.000 1.048 152 K CA 0.554 56.877 56.287 0.061 0.000 0.966 152 K CB 0.220 32.753 32.500 0.055 0.000 0.754 152 K HN 0.431 nan 8.250 nan 0.000 0.466 153 L N -0.456 120.836 121.223 0.114 0.000 2.309 153 L HA 0.445 4.785 4.340 -0.000 0.000 0.261 153 L C -0.325 176.584 176.870 0.064 0.000 1.021 153 L CA -1.164 53.735 54.840 0.098 0.000 0.823 153 L CB 1.668 43.824 42.059 0.161 0.000 1.366 153 L HN -0.067 nan 8.230 nan 0.000 0.423 154 A N 1.434 124.281 122.820 0.046 0.000 2.386 154 A HA 0.428 4.748 4.320 -0.000 0.000 0.246 154 A C -2.267 175.331 177.584 0.025 0.000 1.089 154 A CA -0.932 51.121 52.037 0.027 0.000 0.790 154 A CB -0.520 18.490 19.000 0.016 0.000 1.042 154 A HN 0.437 nan 8.150 nan 0.000 0.497 155 P HA 0.294 nan 4.420 nan 0.000 0.263 155 P C -0.998 176.301 177.300 -0.002 0.000 1.601 155 P CA 0.355 63.458 63.100 0.006 0.000 1.161 155 P CB -0.168 31.532 31.700 0.000 0.000 1.730 156 I N 2.144 122.716 120.570 0.002 0.000 2.910 156 I HA 0.328 4.498 4.170 -0.000 0.000 0.310 156 I C -0.044 176.069 176.117 -0.007 0.000 1.043 156 I CA -0.970 60.328 61.300 -0.003 0.000 1.053 156 I CB 1.903 39.908 38.000 0.009 0.000 1.242 156 I HN 0.048 nan 8.210 nan 0.000 0.452 157 D N 6.844 127.246 120.400 0.004 0.000 2.373 157 D HA 0.240 4.880 4.640 -0.000 0.000 0.227 157 D C -1.858 174.413 176.300 -0.049 0.000 1.091 157 D CA -1.150 52.858 54.000 0.014 0.000 0.840 157 D CB 1.610 42.482 40.800 0.120 0.000 1.060 157 D HN 0.223 nan 8.370 nan 0.000 0.502 158 P HA -0.221 nan 4.420 nan 0.000 0.216 158 P C 1.379 178.473 177.300 -0.342 0.000 1.157 158 P CA 1.471 64.463 63.100 -0.179 0.000 0.880 158 P CB 0.441 32.028 31.700 -0.188 0.000 0.791 159 Q N -1.751 117.779 119.800 -0.450 0.000 2.112 159 Q HA -0.236 4.103 4.340 -0.000 0.000 0.206 159 Q C 2.252 177.502 176.000 -1.251 0.000 0.987 159 Q CA 1.382 56.661 55.803 -0.873 0.000 0.858 159 Q CB -0.561 27.719 28.738 -0.763 0.000 0.905 159 Q HN 0.531 nan 8.270 nan 0.000 0.420 160 H N -0.383 118.347 119.070 -0.566 0.000 2.428 160 H HA -0.066 4.490 4.556 -0.001 0.000 0.296 160 H C 2.149 177.307 175.328 -0.283 0.000 1.062 160 H CA 0.968 56.808 56.048 -0.348 0.000 1.350 160 H CB -0.007 29.679 29.762 -0.127 0.000 1.403 160 H HN 0.177 nan 8.280 nan 0.000 0.533 161 L N 1.327 122.455 121.223 -0.159 0.000 2.017 161 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 161 L C 2.265 178.989 176.870 -0.244 0.000 1.073 161 L CA 1.318 56.079 54.840 -0.132 0.000 0.745 161 L CB -0.846 41.172 42.059 -0.068 0.000 0.894 161 L HN 0.083 nan 8.230 nan 0.000 0.432 162 I N -1.113 119.197 120.570 -0.434 0.000 2.151 162 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 162 I C 1.030 176.648 176.117 -0.832 0.000 1.080 162 I CA 0.475 61.367 61.300 -0.681 0.000 1.339 162 I CB -0.457 37.014 38.000 -0.882 0.000 1.039 162 I HN 0.058 nan 8.210 nan 0.000 0.409 166 W N 2.361 123.554 121.300 -0.180 0.000 2.335 166 W HA -0.031 4.628 4.660 -0.000 0.000 0.311 166 W C 2.728 179.141 176.519 -0.177 0.000 1.213 166 W CA 1.790 58.985 57.345 -0.249 0.000 1.274 166 W CB -1.246 28.094 29.460 -0.201 0.000 1.148 166 W HN 0.244 nan 8.180 nan 0.000 0.498 167 A N 0.550 123.454 122.820 0.141 0.000 1.877 167 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 167 A C 2.226 179.834 177.584 0.041 0.000 1.186 167 A CA 3.026 55.106 52.037 0.071 0.000 0.620 167 A CB -1.199 17.825 19.000 0.040 0.000 0.822 167 A HN 0.278 nan 8.150 nan 0.000 0.443 168 S N -0.338 115.378 115.700 0.026 0.000 2.395 168 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 168 S C 2.019 176.726 174.600 0.178 0.000 1.027 168 S CA 1.793 60.017 58.200 0.041 0.000 0.965 168 S CB -1.272 61.939 63.200 0.019 0.000 0.812 168 S HN 0.778 nan 8.310 nan 0.000 0.482 169 T N 0.543 115.165 114.554 0.114 0.000 2.812 169 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 169 T C 1.909 176.726 174.700 0.195 0.000 1.042 169 T CA 1.034 63.220 62.100 0.144 0.000 1.140 169 T CB -0.717 68.154 68.868 0.006 0.000 0.870 169 T HN 0.449 nan 8.240 nan 0.000 0.445 170 Q N -0.127 119.725 119.800 0.087 0.000 2.291 170 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 170 Q C 2.094 178.218 176.000 0.207 0.000 0.970 170 Q CA 1.307 57.178 55.803 0.115 0.000 0.876 170 Q CB -0.401 28.321 28.738 -0.026 0.000 0.935 170 Q HN 0.783 nan 8.270 nan 0.000 0.455 171 H N -0.472 118.639 119.070 0.068 0.000 2.387 171 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 171 H C 0.996 176.324 175.328 0.001 0.000 1.099 171 H CA 1.776 57.797 56.048 -0.045 0.000 1.315 171 H CB -0.007 29.559 29.762 -0.326 0.000 1.380 171 H HN 0.312 nan 8.280 nan 0.000 0.513 172 Y N -0.752 119.669 120.300 0.203 0.000 2.509 172 Y HA 0.014 4.563 4.550 -0.001 0.000 0.293 172 Y C 2.435 178.429 175.900 0.157 0.000 1.133 172 Y CA 0.638 58.852 58.100 0.191 0.000 1.283 172 Y CB -0.100 38.496 38.460 0.226 0.000 1.001 172 Y HN 0.400 nan 8.280 nan 0.000 0.555 173 A N -0.146 122.833 122.820 0.264 0.000 1.887 173 A HA -0.045 4.275 4.320 -0.000 0.000 0.210 173 A C 1.694 179.361 177.584 0.138 0.000 1.221 173 A CA 1.233 53.395 52.037 0.208 0.000 0.635 173 A CB -0.432 18.710 19.000 0.237 0.000 0.881 173 A HN 0.221 nan 8.150 nan 0.000 0.456 174 D N -0.698 119.798 120.400 0.159 0.000 2.219 174 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 174 D C 0.397 176.675 176.300 -0.037 0.000 0.970 174 D CA 1.013 55.084 54.000 0.117 0.000 0.851 174 D CB -0.204 40.741 40.800 0.242 0.000 0.943 174 D HN 0.414 nan 8.370 nan 0.000 0.488 175 F N 0.131 119.913 119.950 -0.280 0.000 2.684 175 F HA 0.435 4.962 4.527 0.001 0.000 0.298 175 F C 1.783 177.454 175.800 -0.214 0.000 1.120 175 F CA -0.727 57.066 58.000 -0.344 0.000 1.332 175 F CB -0.162 38.373 39.000 -0.775 0.000 0.986 175 F HN -0.152 nan 8.300 nan 0.000 0.524 176 A N 0.898 123.725 122.820 0.011 0.000 1.948 176 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 176 A C -0.255 177.339 177.584 0.017 0.000 1.177 176 A CA 1.806 53.871 52.037 0.047 0.000 0.636 176 A CB -1.640 17.395 19.000 0.059 0.000 0.815 176 A HN 0.221 nan 8.150 nan 0.000 0.449 177 P HA -0.141 nan 4.420 nan 0.000 0.219 177 P C 1.619 178.920 177.300 0.002 0.000 1.150 177 P CA 1.468 64.556 63.100 -0.020 0.000 0.814 177 P CB -0.052 31.621 31.700 -0.046 0.000 0.787 178 Q N -0.341 119.475 119.800 0.026 0.000 2.137 178 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 178 Q C 1.883 177.932 176.000 0.083 0.000 0.960 178 Q CA 1.046 56.892 55.803 0.071 0.000 0.847 178 Q CB -0.329 28.502 28.738 0.155 0.000 0.915 178 Q HN -0.022 nan 8.270 nan 0.000 0.448 179 V N 1.133 121.099 119.914 0.087 0.000 2.261 179 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 179 V C 2.224 178.337 176.094 0.032 0.000 1.047 179 V CA 2.265 64.635 62.300 0.115 0.000 1.015 179 V CB -0.625 31.311 31.823 0.190 0.000 0.642 179 V HN 0.489 nan 8.190 nan 0.000 0.446 180 E N 0.119 120.305 120.200 -0.023 0.000 2.038 180 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 180 E C 2.268 178.846 176.600 -0.038 0.000 1.000 180 E CA 1.559 57.912 56.400 -0.077 0.000 0.803 180 E CB -0.315 29.347 29.700 -0.063 0.000 0.750 180 E HN 0.528 nan 8.360 nan 0.000 0.448 181 A N 0.706 123.522 122.820 -0.007 0.000 1.909 181 A HA -0.277 4.042 4.320 -0.000 0.000 0.221 181 A C 2.444 180.038 177.584 0.017 0.000 1.223 181 A CA 2.851 54.892 52.037 0.007 0.000 0.658 181 A CB -1.228 17.783 19.000 0.019 0.000 0.831 181 A HN 0.425 nan 8.150 nan 0.000 0.462 182 V N -4.857 115.078 119.914 0.035 0.000 3.052 182 V HA 0.072 4.192 4.120 -0.000 0.000 0.254 182 V C 1.830 177.953 176.094 0.049 0.000 1.100 182 V CA 2.264 64.593 62.300 0.048 0.000 1.112 182 V CB -0.325 31.541 31.823 0.072 0.000 0.738 182 V HN 0.376 nan 8.190 nan 0.000 0.469 183 T N -0.254 114.316 114.554 0.027 0.000 3.018 183 T HA 0.411 4.760 4.350 -0.000 0.000 0.246 183 T C 1.503 176.174 174.700 -0.047 0.000 1.026 183 T CA 1.109 63.220 62.100 0.019 0.000 1.081 183 T CB 0.299 69.161 68.868 -0.010 0.000 0.970 183 T HN 1.069 nan 8.240 nan 0.000 0.475 184 G N 1.472 110.223 108.800 -0.081 0.000 2.179 184 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.260 184 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.260 184 G C 0.170 174.980 174.900 -0.150 0.000 0.977 184 G CA 0.199 45.251 45.100 -0.080 0.000 0.641 184 G HN 0.927 nan 8.290 nan 0.000 0.533 185 A N -0.523 122.102 122.820 -0.325 0.000 2.354 185 A HA 1.002 5.322 4.320 -0.000 0.000 0.321 185 A C 0.291 177.526 177.584 -0.583 0.000 1.125 185 A CA 0.714 52.445 52.037 -0.510 0.000 0.799 185 A CB 1.554 20.034 19.000 -0.867 0.000 1.293 185 A HN 1.702 nan 8.150 nan 0.000 0.452 186 T N -1.384 112.972 114.554 -0.331 0.000 2.910 186 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 186 T C 0.825 175.590 174.700 0.109 0.000 1.050 186 T CA -0.664 61.366 62.100 -0.117 0.000 1.011 186 T CB 0.553 69.418 68.868 -0.006 0.000 1.195 186 T HN 0.358 nan 8.240 nan 0.000 0.540 187 L N -0.083 121.311 121.223 0.285 0.000 2.362 187 L HA 0.036 4.375 4.340 -0.000 0.000 0.219 187 L C 2.966 180.007 176.870 0.285 0.000 1.134 187 L CA 0.873 55.975 54.840 0.437 0.000 0.807 187 L CB -0.424 41.900 42.059 0.442 0.000 0.927 187 L HN 0.666 nan 8.230 nan 0.000 0.447 188 R N -0.214 120.373 120.500 0.144 0.000 2.148 188 R HA -0.054 4.285 4.340 -0.000 0.000 0.227 188 R C 0.147 176.488 176.300 0.068 0.000 1.103 188 R CA 0.488 56.622 56.100 0.057 0.000 0.983 188 R CB -0.110 30.203 30.300 0.021 0.000 0.874 188 R HN 0.320 nan 8.270 nan 0.000 0.451 189 D N 1.320 121.791 120.400 0.119 0.000 2.348 189 D HA 0.001 4.641 4.640 -0.000 0.000 0.259 189 D C 1.195 177.617 176.300 0.203 0.000 1.296 189 D CA 0.494 54.573 54.000 0.131 0.000 0.931 189 D CB 1.124 41.993 40.800 0.115 0.000 1.067 189 D HN 0.369 nan 8.370 nan 0.000 0.503 190 E N 2.188 122.467 120.200 0.132 0.000 2.086 190 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 190 E C 1.998 178.711 176.600 0.188 0.000 1.012 190 E CA 1.372 57.856 56.400 0.139 0.000 0.812 190 E CB -0.625 29.115 29.700 0.067 0.000 0.743 190 E HN 0.374 nan 8.360 nan 0.000 0.453 191 V N -0.584 119.423 119.914 0.156 0.000 2.515 191 V HA -0.095 4.024 4.120 -0.000 0.000 0.250 191 V C 2.278 178.462 176.094 0.150 0.000 1.058 191 V CA 1.722 64.100 62.300 0.131 0.000 1.064 191 V CB -0.497 31.390 31.823 0.107 0.000 0.675 191 V HN 0.643 nan 8.190 nan 0.000 0.461 192 F N -0.051 119.944 119.950 0.075 0.000 2.206 192 F HA -0.104 4.423 4.527 0.001 0.000 0.298 192 F C 2.046 177.864 175.800 0.031 0.000 1.090 192 F CA 1.249 59.281 58.000 0.054 0.000 1.323 192 F CB -0.363 38.680 39.000 0.071 0.000 1.028 192 F HN 0.187 nan 8.300 nan 0.000 0.492 193 F N 1.477 121.455 119.950 0.048 0.000 2.095 193 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 193 F C 2.143 177.848 175.800 -0.158 0.000 1.104 193 F CA 2.097 60.064 58.000 -0.055 0.000 1.232 193 F CB -0.688 38.326 39.000 0.024 0.000 0.987 193 F HN -0.074 nan 8.300 nan 0.000 0.475 194 N N 0.404 119.102 118.700 -0.004 0.000 2.216 194 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 194 N C 2.139 177.514 175.510 -0.225 0.000 1.017 194 N CA 1.787 54.783 53.050 -0.089 0.000 0.861 194 N CB -1.135 37.376 38.487 0.040 0.000 0.986 194 N HN 0.565 nan 8.380 nan 0.000 0.428 195 Q N 0.594 120.247 119.800 -0.245 0.000 2.135 195 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 195 Q C 2.225 177.963 176.000 -0.438 0.000 0.981 195 Q CA 2.038 57.663 55.803 -0.296 0.000 0.856 195 Q CB -1.605 26.965 28.738 -0.282 0.000 0.902 195 Q HN 0.462 nan 8.270 nan 0.000 0.425 196 T N -0.040 114.112 114.554 -0.670 0.000 2.770 196 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 196 T C 2.109 176.474 174.700 -0.558 0.000 1.039 196 T CA 1.333 62.979 62.100 -0.757 0.000 1.142 196 T CB -0.287 67.923 68.868 -1.097 0.000 0.868 196 T HN 0.368 nan 8.240 nan 0.000 0.435 197 V N 1.350 120.922 119.914 -0.571 0.000 2.261 197 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 197 V C 2.760 178.708 176.094 -0.243 0.000 1.047 197 V CA 2.050 64.105 62.300 -0.408 0.000 1.015 197 V CB -0.755 30.826 31.823 -0.402 0.000 0.642 197 V HN 0.460 nan 8.190 nan 0.000 0.446 198 E N 0.073 120.147 120.200 -0.211 0.000 2.070 198 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 198 E C 2.146 178.671 176.600 -0.126 0.000 1.004 198 E CA 1.856 58.175 56.400 -0.135 0.000 0.805 198 E CB -0.503 29.131 29.700 -0.111 0.000 0.744 198 E HN 0.733 nan 8.360 nan 0.000 0.451 199 N N -0.415 118.191 118.700 -0.157 0.000 2.135 199 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 199 N C 1.989 177.442 175.510 -0.095 0.000 1.027 199 N CA 1.524 54.504 53.050 -0.117 0.000 0.849 199 N CB -0.338 38.075 38.487 -0.122 0.000 1.002 199 N HN 0.209 nan 8.380 nan 0.000 0.425 200 V N 2.119 121.961 119.914 -0.121 0.000 2.343 200 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 200 V C 2.412 178.467 176.094 -0.064 0.000 1.051 200 V CA 1.560 63.814 62.300 -0.076 0.000 1.036 200 V CB -0.472 31.302 31.823 -0.081 0.000 0.654 200 V HN 0.321 nan 8.190 nan 0.000 0.451 201 Q N -0.560 119.193 119.800 -0.077 0.000 2.030 201 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 201 Q C 2.547 178.523 176.000 -0.040 0.000 0.986 201 Q CA 1.882 57.654 55.803 -0.051 0.000 0.843 201 Q CB -0.328 28.378 28.738 -0.054 0.000 0.904 201 Q HN 0.481 nan 8.270 nan 0.000 0.420 202 R N 0.687 121.158 120.500 -0.049 0.000 2.094 202 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 202 R C 2.186 178.468 176.300 -0.031 0.000 1.137 202 R CA 1.555 57.632 56.100 -0.038 0.000 0.943 202 R CB -0.314 29.961 30.300 -0.042 0.000 0.850 202 R HN 0.284 nan 8.270 nan 0.000 0.433 203 I N 0.387 120.937 120.570 -0.033 0.000 2.163 203 I HA -0.294 3.875 4.170 -0.000 0.000 0.240 203 I C 2.460 178.565 176.117 -0.021 0.000 1.081 203 I CA 1.268 62.552 61.300 -0.027 0.000 1.353 203 I CB -0.328 37.655 38.000 -0.029 0.000 1.054 203 I HN 0.208 nan 8.210 nan 0.000 0.407 204 I N 0.687 121.245 120.570 -0.020 0.000 2.179 204 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 204 I C 2.569 178.685 176.117 -0.001 0.000 1.088 204 I CA 1.301 62.594 61.300 -0.011 0.000 1.357 204 I CB -0.290 37.704 38.000 -0.011 0.000 1.051 204 I HN 0.169 nan 8.210 nan 0.000 0.409 205 I N 0.684 121.253 120.570 -0.001 0.000 2.127 205 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 205 I C 2.591 178.706 176.117 -0.002 0.000 1.075 205 I CA 1.620 62.922 61.300 0.003 0.000 1.334 205 I CB -1.364 36.635 38.000 -0.003 0.000 1.040 205 I HN 0.277 nan 8.210 nan 0.000 0.405 206 E N 0.830 121.024 120.200 -0.010 0.000 2.160 206 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 206 E C 2.231 178.826 176.600 -0.007 0.000 0.991 206 E CA 1.254 57.648 56.400 -0.010 0.000 0.810 206 E CB -0.544 29.148 29.700 -0.015 0.000 0.742 206 E HN 0.569 nan 8.360 nan 0.000 0.466 207 G N 1.190 109.985 108.800 -0.007 0.000 2.534 207 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.217 207 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.217 207 G C 1.556 176.457 174.900 0.000 0.000 1.128 207 G CA 0.591 45.688 45.100 -0.007 0.000 0.784 207 G HN 0.418 nan 8.290 nan 0.000 0.542 208 I N -2.570 118.006 120.570 0.009 0.000 4.082 208 I HA 0.461 4.631 4.170 -0.000 0.000 0.337 208 I C 0.765 176.895 176.117 0.022 0.000 1.352 208 I CA -0.699 60.614 61.300 0.021 0.000 1.097 208 I CB 0.245 38.269 38.000 0.040 0.000 1.048 208 I HN -0.147 nan 8.210 nan 0.000 0.393 209 R N 4.057 124.563 120.500 0.010 0.000 2.537 209 R HA 0.283 4.623 4.340 -0.000 0.000 0.280 209 R C -2.219 174.085 176.300 0.007 0.000 1.058 209 R CA -1.222 54.882 56.100 0.006 0.000 1.057 209 R CB 0.448 30.746 30.300 -0.003 0.000 0.973 209 R HN 0.089 nan 8.270 nan 0.000 0.438 210 P HA 0.107 nan 4.420 nan 0.000 0.271 210 P C -1.084 176.217 177.300 0.002 0.000 1.218 210 P CA 0.175 63.281 63.100 0.010 0.000 0.780 210 P CB 0.919 32.627 31.700 0.013 0.000 0.901 211 R N 0.000 120.501 120.500 0.002 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 211 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535