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 2a22_1_A DATA FIRST_RESID 4 DATA SEQUENCE DFGDLVLLIG DLKIPYGAKE LPSNFRELLA TDKINYVLCT GNVCSQEYVE DATA SEQUENCE MLKNITKNVY IVSGDLDSAI FNPDPESNGV FPEYVVVQIG EFKIGLMHGN DATA SEQUENCE QVLPWDDPGS LEQWQRRLDC DILVTGHTHK LRVFEKNGKL FLNPGTATGA DATA SEQUENCE FSALTPDAPP SFMLMALQGN KVVLYVYDLR DGKTNVAMSE FSK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.411 176.300 0.185 0.000 2.045 4 D CA 0.000 54.078 54.000 0.130 0.000 0.868 4 D CB 0.000 40.865 40.800 0.108 0.000 0.688 5 F N 1.721 121.700 119.950 0.047 0.000 2.456 5 F HA 0.530 5.057 4.527 0.001 0.000 0.358 5 F C 0.888 176.727 175.800 0.066 0.000 1.095 5 F CA 1.371 59.403 58.000 0.053 0.000 1.216 5 F CB 0.154 39.181 39.000 0.045 0.000 1.125 5 F HN 0.545 nan 8.300 nan 0.000 0.549 6 G N 4.949 113.307 108.800 -0.736 0.000 2.712 6 G HA2 -0.057 3.903 3.960 0.001 0.000 0.686 6 G HA3 -0.057 3.903 3.960 0.001 0.000 0.686 6 G C -1.810 172.976 174.900 -0.190 0.000 1.321 6 G CA -0.706 44.017 45.100 -0.629 0.000 0.813 6 G HN 0.777 nan 8.290 nan 0.000 0.599 7 D N -0.440 119.891 120.400 -0.115 0.000 2.671 7 D HA 0.558 5.198 4.640 0.001 0.000 0.232 7 D C -0.805 175.514 176.300 0.031 0.000 1.114 7 D CA -0.485 53.531 54.000 0.028 0.000 0.858 7 D CB 2.493 43.314 40.800 0.036 0.000 1.544 7 D HN 0.472 nan 8.370 nan 0.000 0.471 8 L N 1.923 123.205 121.223 0.098 0.000 2.343 8 L HA 0.367 4.708 4.340 0.001 0.000 0.278 8 L C -1.420 175.531 176.870 0.135 0.000 0.996 8 L CA -0.604 54.292 54.840 0.094 0.000 0.831 8 L CB 1.624 43.732 42.059 0.081 0.000 1.232 8 L HN 0.125 nan 8.230 nan 0.000 0.413 9 V N 5.712 125.690 119.914 0.106 0.000 2.384 9 V HA 0.398 4.519 4.120 0.001 0.000 0.287 9 V C -0.227 175.934 176.094 0.112 0.000 1.020 9 V CA -0.712 61.660 62.300 0.120 0.000 0.850 9 V CB 1.461 33.303 31.823 0.032 0.000 0.987 9 V HN 0.659 nan 8.190 nan 0.000 0.436 10 L N 7.200 128.492 121.223 0.115 0.000 2.281 10 L HA 0.526 4.867 4.340 0.001 0.000 0.285 10 L C -0.571 176.357 176.870 0.097 0.000 1.074 10 L CA 0.404 55.302 54.840 0.097 0.000 0.817 10 L CB 0.510 42.580 42.059 0.018 0.000 1.168 10 L HN 0.547 nan 8.230 nan 0.000 0.434 11 L N 7.400 128.696 121.223 0.122 0.000 2.305 11 L HA 0.626 4.966 4.340 0.001 0.000 0.284 11 L C -0.414 176.530 176.870 0.122 0.000 1.013 11 L CA -0.327 54.571 54.840 0.096 0.000 0.819 11 L CB 1.442 43.542 42.059 0.067 0.000 1.227 11 L HN 0.662 nan 8.230 nan 0.000 0.417 12 I N 1.629 122.249 120.570 0.082 0.000 2.842 12 I HA 0.822 4.992 4.170 0.001 0.000 0.297 12 I C -0.587 175.559 176.117 0.048 0.000 1.380 12 I CA -0.084 61.262 61.300 0.077 0.000 1.018 12 I CB 2.456 40.471 38.000 0.026 0.000 1.311 12 I HN 0.701 nan 8.210 nan 0.000 0.439 13 G N 3.056 111.878 108.800 0.037 0.000 2.340 13 G HA2 0.265 4.225 3.960 0.001 0.000 0.299 13 G HA3 0.265 4.225 3.960 0.001 0.000 0.299 13 G C -1.384 173.508 174.900 -0.013 0.000 1.291 13 G CA -0.264 44.848 45.100 0.021 0.000 0.841 13 G HN 0.598 nan 8.290 nan 0.000 0.500 14 D N -0.753 119.652 120.400 0.009 0.000 2.723 14 D HA -0.139 4.501 4.640 0.001 0.000 0.236 14 D C 1.697 177.942 176.300 -0.091 0.000 1.138 14 D CA 0.773 54.761 54.000 -0.020 0.000 0.676 14 D CB -0.553 40.170 40.800 -0.128 0.000 1.069 14 D HN 0.222 nan 8.370 nan 0.000 0.430 15 L N 0.162 121.345 121.223 -0.066 0.000 2.027 15 L HA -0.057 4.283 4.340 0.001 0.000 0.206 15 L C 1.654 178.462 176.870 -0.104 0.000 1.074 15 L CA 1.704 56.480 54.840 -0.107 0.000 0.745 15 L CB -0.388 41.582 42.059 -0.149 0.000 0.898 15 L HN 0.179 nan 8.230 nan 0.000 0.433 16 K N -0.189 120.172 120.400 -0.065 0.000 3.071 16 K HA -0.202 4.118 4.320 0.001 0.000 0.265 16 K C -0.355 176.164 176.600 -0.135 0.000 1.060 16 K CA 0.286 56.564 56.287 -0.015 0.000 0.767 16 K CB -1.772 30.791 32.500 0.104 0.000 1.241 16 K HN 0.266 nan 8.250 nan 0.000 0.486 17 I N 1.318 121.728 120.570 -0.267 0.000 2.365 17 I HA 0.104 4.274 4.170 0.001 0.000 0.291 17 I C -0.912 174.912 176.117 -0.487 0.000 1.004 17 I CA -2.106 58.979 61.300 -0.358 0.000 1.311 17 I CB 0.986 38.675 38.000 -0.518 0.000 1.401 17 I HN -0.071 nan 8.210 nan 0.000 0.491 18 P HA 0.003 nan 4.420 nan 0.000 0.261 18 P C 0.906 178.110 177.300 -0.161 0.000 1.268 18 P CA 0.527 63.452 63.100 -0.290 0.000 0.833 18 P CB 0.168 31.758 31.700 -0.184 0.000 1.231 19 Y N 1.320 121.613 120.300 -0.013 0.000 2.128 19 Y HA -0.005 4.545 4.550 0.001 0.000 0.284 19 Y C 2.740 178.645 175.900 0.008 0.000 1.154 19 Y CA 1.824 59.925 58.100 0.002 0.000 1.149 19 Y CB -1.768 36.697 38.460 0.009 0.000 0.976 19 Y HN 0.029 nan 8.280 nan 0.000 0.505 20 G N -1.615 107.273 108.800 0.147 0.000 3.062 20 G HA2 0.527 4.487 3.960 0.001 0.000 0.228 20 G HA3 0.527 4.487 3.960 0.001 0.000 0.228 20 G C -0.030 174.899 174.900 0.048 0.000 1.094 20 G CA 0.581 45.749 45.100 0.113 0.000 0.782 20 G HN 0.501 nan 8.290 nan 0.000 0.541 21 A N -0.059 122.751 122.820 -0.016 0.000 2.608 21 A HA 0.610 4.931 4.320 0.001 0.000 0.292 21 A C 0.321 177.837 177.584 -0.113 0.000 1.066 21 A CA -0.134 51.867 52.037 -0.060 0.000 0.676 21 A CB 0.795 19.748 19.000 -0.080 0.000 1.277 21 A HN 0.144 nan 8.150 nan 0.000 0.413 22 K N 0.045 120.384 120.400 -0.102 0.000 2.354 22 K HA 0.352 4.672 4.320 0.001 0.000 0.194 22 K C 0.282 176.797 176.600 -0.141 0.000 1.045 22 K CA 1.000 57.226 56.287 -0.102 0.000 1.026 22 K CB 0.354 32.830 32.500 -0.041 0.000 0.866 22 K HN 0.803 nan 8.250 nan 0.000 0.530 23 E N 0.502 120.599 120.200 -0.171 0.000 2.422 23 E HA 0.247 4.597 4.350 0.001 0.000 0.280 23 E C -1.265 175.257 176.600 -0.130 0.000 1.091 23 E CA -0.991 55.336 56.400 -0.122 0.000 0.849 23 E CB 0.687 30.401 29.700 0.023 0.000 1.353 23 E HN -0.036 nan 8.360 nan 0.000 0.449 24 L N 1.021 122.223 121.223 -0.034 0.000 2.417 24 L HA 0.374 4.714 4.340 0.001 0.000 0.268 24 L C -2.033 174.794 176.870 -0.073 0.000 1.158 24 L CA -1.876 52.956 54.840 -0.013 0.000 0.819 24 L CB 0.063 42.187 42.059 0.107 0.000 1.112 24 L HN 0.429 nan 8.230 nan 0.000 0.458 25 P HA -0.035 nan 4.420 nan 0.000 0.264 25 P C 0.435 177.636 177.300 -0.166 0.000 1.183 25 P CA 0.020 62.928 63.100 -0.320 0.000 0.763 25 P CB 0.687 31.906 31.700 -0.802 0.000 0.807 26 S N 2.079 117.723 115.700 -0.094 0.000 2.399 26 S HA -0.200 4.270 4.470 0.001 0.000 0.231 26 S C 1.355 175.964 174.600 0.015 0.000 1.022 26 S CA 1.081 59.268 58.200 -0.021 0.000 0.983 26 S CB -1.051 62.140 63.200 -0.015 0.000 0.803 26 S HN 0.447 nan 8.310 nan 0.000 0.480 27 N N 0.677 119.369 118.700 -0.014 0.000 2.334 27 N HA -0.082 4.659 4.740 0.001 0.000 0.187 27 N C 0.484 176.176 175.510 0.303 0.000 1.016 27 N CA 1.216 54.319 53.050 0.087 0.000 0.879 27 N CB -0.292 38.222 38.487 0.044 0.000 0.965 27 N HN 0.427 nan 8.380 nan 0.000 0.438 28 F N 1.079 121.059 119.950 0.050 0.000 2.749 28 F HA 0.214 4.742 4.527 0.001 0.000 0.300 28 F C 2.225 177.994 175.800 -0.051 0.000 1.103 28 F CA -0.532 57.496 58.000 0.047 0.000 1.342 28 F CB -0.543 38.494 39.000 0.062 0.000 1.098 28 F HN -0.057 nan 8.300 nan 0.000 0.586 29 R N 1.073 121.663 120.500 0.150 0.000 2.082 29 R HA -0.173 4.167 4.340 0.001 0.000 0.234 29 R C 1.801 178.104 176.300 0.005 0.000 1.136 29 R CA 2.126 58.258 56.100 0.053 0.000 0.935 29 R CB -0.177 30.145 30.300 0.036 0.000 0.842 29 R HN 0.242 nan 8.270 nan 0.000 0.430 30 E N 0.293 120.501 120.200 0.013 0.000 2.152 30 E HA -0.132 4.218 4.350 0.001 0.000 0.192 30 E C 2.166 178.741 176.600 -0.043 0.000 0.983 30 E CA 0.843 57.236 56.400 -0.012 0.000 0.818 30 E CB -0.002 29.699 29.700 0.003 0.000 0.758 30 E HN 0.360 nan 8.360 nan 0.000 0.467 31 L N 0.635 121.827 121.223 -0.051 0.000 2.012 31 L HA -0.228 4.112 4.340 0.001 0.000 0.210 31 L C 2.310 179.063 176.870 -0.196 0.000 1.073 31 L CA 1.157 55.922 54.840 -0.126 0.000 0.748 31 L CB -0.320 41.647 42.059 -0.153 0.000 0.891 31 L HN 0.191 nan 8.230 nan 0.000 0.431 32 L N -0.870 120.203 121.223 -0.250 0.000 2.376 32 L HA -0.063 4.278 4.340 0.001 0.000 0.219 32 L C 2.411 179.193 176.870 -0.147 0.000 1.133 32 L CA 0.529 55.206 54.840 -0.272 0.000 0.816 32 L CB -0.583 41.291 42.059 -0.308 0.000 0.933 32 L HN 0.189 nan 8.230 nan 0.000 0.449 33 A N -0.939 121.822 122.820 -0.099 0.000 2.218 33 A HA -0.002 4.318 4.320 0.001 0.000 0.209 33 A C 1.313 178.863 177.584 -0.056 0.000 1.168 33 A CA 0.210 52.207 52.037 -0.068 0.000 0.804 33 A CB -0.395 18.577 19.000 -0.048 0.000 0.834 33 A HN 0.271 nan 8.150 nan 0.000 0.482 34 T N 0.099 114.616 114.554 -0.061 0.000 2.908 34 T HA 0.013 4.363 4.350 0.001 0.000 0.301 34 T C 0.704 175.385 174.700 -0.032 0.000 1.019 34 T CA 0.197 62.272 62.100 -0.042 0.000 1.152 34 T CB 0.073 68.917 68.868 -0.040 0.000 0.966 34 T HN 0.307 nan 8.240 nan 0.000 0.540 35 D N 3.802 124.189 120.400 -0.022 0.000 2.182 35 D HA -0.065 4.575 4.640 0.001 0.000 0.201 35 D C 1.851 178.146 176.300 -0.010 0.000 0.986 35 D CA 1.371 55.361 54.000 -0.017 0.000 0.847 35 D CB 0.158 40.952 40.800 -0.010 0.000 0.942 35 D HN 0.683 nan 8.370 nan 0.000 0.467 36 K N -0.118 120.281 120.400 -0.002 0.000 2.365 36 K HA 0.068 4.389 4.320 0.001 0.000 0.199 36 K C 0.647 177.260 176.600 0.022 0.000 1.045 36 K CA 0.089 56.384 56.287 0.012 0.000 0.962 36 K CB 0.301 32.812 32.500 0.018 0.000 0.759 36 K HN 0.161 nan 8.250 nan 0.000 0.469 37 I N 3.554 124.131 120.570 0.012 0.000 2.581 37 I HA -0.098 4.072 4.170 0.001 0.000 0.285 37 I C 0.813 176.941 176.117 0.019 0.000 1.129 37 I CA -0.021 61.296 61.300 0.028 0.000 1.397 37 I CB 0.307 38.310 38.000 0.004 0.000 1.399 37 I HN 0.276 nan 8.210 nan 0.000 0.537 38 N N 6.022 124.758 118.700 0.059 0.000 2.177 38 N HA 0.038 4.778 4.740 0.001 0.000 0.218 38 N C -0.756 174.657 175.510 -0.161 0.000 1.182 38 N CA -0.137 52.895 53.050 -0.030 0.000 0.882 38 N CB 0.480 38.961 38.487 -0.009 0.000 1.052 38 N HN 0.444 nan 8.380 nan 0.000 0.519 39 Y N -0.499 119.827 120.300 0.044 0.000 2.513 39 Y HA 0.533 5.083 4.550 0.001 0.000 0.340 39 Y C -0.940 175.003 175.900 0.071 0.000 1.055 39 Y CA -0.971 57.179 58.100 0.083 0.000 1.020 39 Y CB 2.500 41.017 38.460 0.096 0.000 1.301 39 Y HN -0.267 nan 8.280 nan 0.000 0.453 40 V N 4.828 124.893 119.914 0.252 0.000 2.483 40 V HA 0.471 4.592 4.120 0.001 0.000 0.297 40 V C -0.829 175.406 176.094 0.236 0.000 1.027 40 V CA -0.827 61.574 62.300 0.169 0.000 0.855 40 V CB 1.762 33.631 31.823 0.077 0.000 0.995 40 V HN 0.542 nan 8.190 nan 0.000 0.424 41 L N 4.820 126.149 121.223 0.175 0.000 2.318 41 L HA 0.522 4.863 4.340 0.001 0.000 0.277 41 L C -0.327 176.605 176.870 0.104 0.000 1.008 41 L CA -0.192 54.744 54.840 0.160 0.000 0.846 41 L CB 1.481 43.595 42.059 0.091 0.000 1.220 41 L HN 0.691 nan 8.230 nan 0.000 0.423 42 C N 2.448 121.811 119.300 0.105 0.000 2.303 42 C HA 0.379 4.839 4.460 0.001 0.000 0.326 42 C C 1.773 176.796 174.990 0.056 0.000 1.285 42 C CA -0.177 58.876 59.018 0.058 0.000 1.675 42 C CB 0.764 28.519 27.740 0.024 0.000 2.289 42 C HN 0.957 nan 8.230 nan 0.000 0.512 43 T N 2.395 116.984 114.554 0.059 0.000 3.160 43 T HA 0.439 4.789 4.350 0.001 0.000 0.257 43 T C 0.999 175.807 174.700 0.181 0.000 1.147 43 T CA 0.830 62.984 62.100 0.092 0.000 1.064 43 T CB -0.497 68.407 68.868 0.060 0.000 0.949 43 T HN 2.133 nan 8.240 nan 0.000 0.526 44 G N 1.650 110.492 108.800 0.071 0.000 2.582 44 G HA2 -0.071 3.889 3.960 0.001 0.000 0.222 44 G HA3 -0.071 3.889 3.960 0.001 0.000 0.222 44 G C -0.319 174.567 174.900 -0.023 0.000 1.311 44 G CA -0.535 44.552 45.100 -0.021 0.000 0.915 44 G HN 0.409 nan 8.290 nan 0.000 0.528 45 N N -1.647 116.967 118.700 -0.143 0.000 2.716 45 N HA -0.187 4.554 4.740 0.001 0.000 0.250 45 N C 1.615 177.093 175.510 -0.052 0.000 1.033 45 N CA 1.276 54.282 53.050 -0.072 0.000 0.727 45 N CB -1.141 37.359 38.487 0.022 0.000 0.950 45 N HN 1.212 nan 8.380 nan 0.000 0.541 46 V N -1.391 118.464 119.914 -0.099 0.000 2.358 46 V HA -0.307 3.813 4.120 0.001 0.000 0.246 46 V C 1.956 177.993 176.094 -0.094 0.000 1.047 46 V CA 1.795 64.040 62.300 -0.091 0.000 1.035 46 V CB -0.463 31.293 31.823 -0.112 0.000 0.658 46 V HN 0.715 nan 8.190 nan 0.000 0.452 47 C N -0.740 118.511 119.300 -0.081 0.000 5.812 47 C HA -0.194 4.267 4.460 0.001 0.000 0.320 47 C C 1.359 176.282 174.990 -0.112 0.000 2.365 47 C CA 0.821 59.794 59.018 -0.075 0.000 2.127 47 C CB -2.075 25.580 27.740 -0.141 0.000 3.138 47 C HN 0.667 nan 8.230 nan 0.000 0.317 48 S N -0.363 115.294 115.700 -0.073 0.000 2.456 48 S HA 0.553 5.023 4.470 0.001 0.000 0.316 48 S C 0.300 174.954 174.600 0.091 0.000 1.089 48 S CA 0.128 58.328 58.200 0.001 0.000 1.101 48 S CB 1.590 64.820 63.200 0.050 0.000 0.995 48 S HN 0.340 nan 8.310 nan 0.000 0.468 49 Q N 3.300 123.154 119.800 0.090 0.000 2.124 49 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 49 Q C 1.787 177.838 176.000 0.086 0.000 0.977 49 Q CA 2.343 58.216 55.803 0.117 0.000 0.850 49 Q CB -0.262 28.549 28.738 0.121 0.000 0.901 49 Q HN 0.926 nan 8.270 nan 0.000 0.429 50 E N -1.363 118.875 120.200 0.064 0.000 2.130 50 E HA -0.239 4.112 4.350 0.001 0.000 0.196 50 E C 1.275 177.795 176.600 -0.134 0.000 0.998 50 E CA 1.330 57.714 56.400 -0.027 0.000 0.806 50 E CB -0.150 29.536 29.700 -0.023 0.000 0.738 50 E HN 0.545 nan 8.360 nan 0.000 0.459 51 Y N -0.399 119.886 120.300 -0.025 0.000 2.365 51 Y HA -0.080 4.471 4.550 0.001 0.000 0.293 51 Y C 2.267 178.151 175.900 -0.028 0.000 1.119 51 Y CA 0.529 58.608 58.100 -0.035 0.000 1.203 51 Y CB -0.027 38.400 38.460 -0.054 0.000 1.026 51 Y HN -0.071 nan 8.280 nan 0.000 0.549 52 V N 0.330 120.299 119.914 0.092 0.000 2.282 52 V HA -0.348 3.773 4.120 0.001 0.000 0.249 52 V C 1.973 178.096 176.094 0.048 0.000 1.057 52 V CA 2.326 64.668 62.300 0.071 0.000 1.032 52 V CB -0.512 31.399 31.823 0.146 0.000 0.645 52 V HN 0.431 nan 8.190 nan 0.000 0.447 53 E N -0.731 119.483 120.200 0.023 0.000 2.106 53 E HA -0.226 4.125 4.350 0.001 0.000 0.192 53 E C 2.191 178.755 176.600 -0.060 0.000 0.984 53 E CA 1.352 57.746 56.400 -0.010 0.000 0.806 53 E CB -0.238 29.451 29.700 -0.017 0.000 0.750 53 E HN 0.476 nan 8.360 nan 0.000 0.458 54 M N 0.931 120.458 119.600 -0.121 0.000 2.086 54 M HA -0.158 4.322 4.480 0.001 0.000 0.261 54 M C 2.063 178.314 176.300 -0.082 0.000 1.067 54 M CA 1.596 56.804 55.300 -0.152 0.000 1.116 54 M CB -0.354 32.065 32.600 -0.302 0.000 1.348 54 M HN 0.145 nan 8.290 nan 0.000 0.407 55 L N 0.310 121.507 121.223 -0.043 0.000 2.046 55 L HA -0.236 4.104 4.340 0.001 0.000 0.208 55 L C 2.541 179.394 176.870 -0.029 0.000 1.077 55 L CA 1.033 55.858 54.840 -0.024 0.000 0.747 55 L CB -0.788 41.271 42.059 0.000 0.000 0.896 55 L HN 0.211 nan 8.230 nan 0.000 0.432 56 K N -0.096 120.292 120.400 -0.020 0.000 2.147 56 K HA -0.109 4.212 4.320 0.001 0.000 0.205 56 K C 1.650 178.222 176.600 -0.048 0.000 1.049 56 K CA 0.976 57.245 56.287 -0.030 0.000 0.936 56 K CB -0.541 31.952 32.500 -0.011 0.000 0.722 56 K HN 0.340 nan 8.250 nan 0.000 0.446 57 N N 0.966 119.636 118.700 -0.050 0.000 2.515 57 N HA 0.032 4.773 4.740 0.001 0.000 0.185 57 N C 1.741 177.215 175.510 -0.059 0.000 1.109 57 N CA 0.242 53.259 53.050 -0.055 0.000 0.903 57 N CB 0.088 38.540 38.487 -0.059 0.000 0.969 57 N HN 0.223 nan 8.380 nan 0.000 0.450 58 I N -0.544 119.990 120.570 -0.059 0.000 2.179 58 I HA -0.172 3.998 4.170 0.001 0.000 0.242 58 I C 1.085 177.166 176.117 -0.060 0.000 1.088 58 I CA 1.028 62.292 61.300 -0.060 0.000 1.357 58 I CB 0.056 38.021 38.000 -0.059 0.000 1.051 58 I HN 0.024 nan 8.210 nan 0.000 0.409 59 T N -2.206 112.307 114.554 -0.069 0.000 2.749 59 T HA 0.120 4.471 4.350 0.001 0.000 0.310 59 T C 0.400 175.036 174.700 -0.107 0.000 1.496 59 T CA -0.736 61.313 62.100 -0.085 0.000 1.006 59 T CB 1.586 70.400 68.868 -0.091 0.000 1.457 59 T HN 0.024 nan 8.240 nan 0.000 0.497 60 K N 0.739 121.064 120.400 -0.125 0.000 2.009 60 K HA -0.014 4.307 4.320 0.001 0.000 0.210 60 K C 0.292 176.777 176.600 -0.193 0.000 1.049 60 K CA 1.331 57.534 56.287 -0.141 0.000 0.929 60 K CB -0.142 32.280 32.500 -0.130 0.000 0.714 60 K HN 0.477 nan 8.250 nan 0.000 0.440 61 N N 1.573 120.119 118.700 -0.256 0.000 2.663 61 N HA 0.080 4.820 4.740 0.001 0.000 0.250 61 N C -1.391 174.010 175.510 -0.183 0.000 1.129 61 N CA 0.097 52.974 53.050 -0.287 0.000 0.995 61 N CB 1.299 39.498 38.487 -0.481 0.000 1.324 61 N HN -0.092 nan 8.380 nan 0.000 0.512 62 V N 3.243 122.972 119.914 -0.308 0.000 2.376 62 V HA 0.311 4.431 4.120 0.001 0.000 0.287 62 V C -0.860 175.053 176.094 -0.301 0.000 1.015 62 V CA -0.745 61.457 62.300 -0.163 0.000 0.834 62 V CB 0.391 32.158 31.823 -0.094 0.000 1.001 62 V HN 0.363 nan 8.190 nan 0.000 0.428 63 Y N 5.127 125.476 120.300 0.082 0.000 2.331 63 Y HA 0.702 5.252 4.550 0.001 0.000 0.338 63 Y C 0.118 176.065 175.900 0.079 0.000 0.992 63 Y CA -0.668 57.488 58.100 0.093 0.000 1.121 63 Y CB 1.654 40.173 38.460 0.099 0.000 1.184 63 Y HN 0.450 nan 8.280 nan 0.000 0.469 64 I N 4.701 125.398 120.570 0.211 0.000 2.466 64 I HA 0.462 4.632 4.170 0.001 0.000 0.289 64 I C -0.678 175.506 176.117 0.113 0.000 1.026 64 I CA -1.205 60.142 61.300 0.077 0.000 1.078 64 I CB 1.690 39.621 38.000 -0.114 0.000 1.249 64 I HN 0.368 nan 8.210 nan 0.000 0.429 65 V N 1.931 121.872 119.914 0.045 0.000 2.834 65 V HA 0.536 4.656 4.120 0.001 0.000 0.313 65 V C 0.283 176.357 176.094 -0.033 0.000 1.060 65 V CA -0.618 61.726 62.300 0.073 0.000 0.989 65 V CB 1.726 33.614 31.823 0.108 0.000 1.041 65 V HN 0.735 nan 8.190 nan 0.000 0.459 66 S N 1.792 117.508 115.700 0.027 0.000 2.510 66 S HA 0.573 5.043 4.470 0.001 0.000 0.279 66 S C 0.411 174.937 174.600 -0.123 0.000 1.284 66 S CA 0.295 58.475 58.200 -0.033 0.000 1.059 66 S CB -0.282 62.954 63.200 0.060 0.000 0.901 66 S HN 1.486 nan 8.310 nan 0.000 0.491 67 G N 2.237 110.858 108.800 -0.297 0.000 2.583 67 G HA2 0.303 4.263 3.960 0.001 0.000 0.312 67 G HA3 0.303 4.263 3.960 0.001 0.000 0.312 67 G C 0.501 175.157 174.900 -0.406 0.000 1.275 67 G CA -0.364 44.287 45.100 -0.748 0.000 1.022 67 G HN 0.760 nan 8.290 nan 0.000 0.501 68 D N -1.110 119.057 120.400 -0.387 0.000 2.312 68 D HA -0.074 4.567 4.640 0.001 0.000 0.211 68 D C 1.634 177.909 176.300 -0.041 0.000 0.964 68 D CA 0.550 54.494 54.000 -0.094 0.000 0.877 68 D CB 0.164 40.981 40.800 0.029 0.000 0.924 68 D HN 0.254 nan 8.370 nan 0.000 0.515 69 L N 0.243 121.436 121.223 -0.049 0.000 2.808 69 L HA 0.178 4.518 4.340 0.001 0.000 0.246 69 L C -0.140 176.780 176.870 0.084 0.000 1.153 69 L CA -0.245 54.612 54.840 0.028 0.000 0.956 69 L CB 0.429 42.539 42.059 0.086 0.000 1.270 69 L HN -0.280 nan 8.230 nan 0.000 0.528 70 D N 0.521 120.931 120.400 0.016 0.000 2.374 70 D HA 0.096 4.737 4.640 0.001 0.000 0.240 70 D C 1.032 177.382 176.300 0.084 0.000 1.229 70 D CA 0.256 54.280 54.000 0.040 0.000 0.895 70 D CB 1.433 42.207 40.800 -0.042 0.000 1.046 70 D HN 0.150 nan 8.370 nan 0.000 0.498 71 S N 0.906 116.686 115.700 0.133 0.000 2.649 71 S HA 0.273 4.744 4.470 0.001 0.000 0.246 71 S C 0.963 175.647 174.600 0.140 0.000 1.057 71 S CA -0.322 57.950 58.200 0.120 0.000 1.051 71 S CB 0.820 64.076 63.200 0.094 0.000 1.018 71 S HN 0.273 nan 8.310 nan 0.000 0.569 72 A N 1.615 124.533 122.820 0.163 0.000 2.674 72 A HA 0.695 5.015 4.320 0.001 0.000 0.286 72 A C 0.061 177.743 177.584 0.165 0.000 0.980 72 A CA -0.682 51.446 52.037 0.152 0.000 1.028 72 A CB -0.306 18.784 19.000 0.150 0.000 1.199 72 A HN 0.741 nan 8.150 nan 0.000 0.499 73 I N -4.608 116.091 120.570 0.215 0.000 2.892 73 I HA 0.917 5.088 4.170 0.001 0.000 0.306 73 I C -1.130 175.261 176.117 0.457 0.000 1.078 73 I CA -1.396 60.088 61.300 0.307 0.000 1.032 73 I CB 2.192 40.335 38.000 0.237 0.000 1.229 73 I HN 0.059 nan 8.210 nan 0.000 0.435 74 F N 3.731 123.863 119.950 0.304 0.000 2.557 74 F HA 0.475 5.002 4.527 0.001 0.000 0.316 74 F C -0.825 174.913 175.800 -0.103 0.000 1.141 74 F CA -0.627 57.423 58.000 0.084 0.000 0.922 74 F CB 1.473 40.491 39.000 0.031 0.000 1.194 74 F HN 0.616 nan 8.300 nan 0.000 0.443 75 N N 7.767 125.648 118.700 -1.365 0.000 2.405 75 N HA 0.256 4.996 4.740 0.001 0.000 0.260 75 N C -2.087 172.675 175.510 -1.247 0.000 1.152 75 N CA -2.217 49.859 53.050 -1.623 0.000 0.948 75 N CB 1.228 38.635 38.487 -1.800 0.000 1.111 75 N HN 0.384 nan 8.380 nan 0.000 0.485 76 P HA 0.096 nan 4.420 nan 0.000 0.253 76 P C -0.772 176.376 177.300 -0.252 0.000 1.260 76 P CA 0.028 62.931 63.100 -0.327 0.000 0.800 76 P CB 0.195 31.891 31.700 -0.006 0.000 1.162 77 D N 1.745 121.951 120.400 -0.324 0.000 2.383 77 D HA 0.080 4.721 4.640 0.001 0.000 0.252 77 D C -1.423 174.760 176.300 -0.195 0.000 1.166 77 D CA -1.563 52.308 54.000 -0.216 0.000 0.879 77 D CB 0.867 41.546 40.800 -0.203 0.000 1.164 77 D HN 0.074 nan 8.370 nan 0.000 0.462 78 P HA -0.107 nan 4.420 nan 0.000 0.218 78 P C 1.100 178.354 177.300 -0.078 0.000 1.149 78 P CA 0.750 63.804 63.100 -0.075 0.000 0.817 78 P CB 0.476 32.149 31.700 -0.044 0.000 0.785 79 E N -0.175 119.974 120.200 -0.084 0.000 2.338 79 E HA -0.106 4.244 4.350 0.001 0.000 0.197 79 E C 1.806 178.349 176.600 -0.095 0.000 1.007 79 E CA 1.106 57.463 56.400 -0.072 0.000 0.849 79 E CB -0.682 28.984 29.700 -0.058 0.000 0.774 79 E HN 0.237 nan 8.360 nan 0.000 0.506 80 S N -0.751 114.858 115.700 -0.153 0.000 2.501 80 S HA -0.029 4.442 4.470 0.001 0.000 0.220 80 S C 0.639 175.126 174.600 -0.188 0.000 0.997 80 S CA 0.463 58.544 58.200 -0.199 0.000 0.919 80 S CB -0.409 62.595 63.200 -0.326 0.000 0.778 80 S HN 0.395 nan 8.310 nan 0.000 0.523 81 N N 0.994 119.604 118.700 -0.150 0.000 2.714 81 N HA -0.174 4.567 4.740 0.001 0.000 0.250 81 N C 0.698 176.134 175.510 -0.124 0.000 1.117 81 N CA 0.364 53.365 53.050 -0.081 0.000 0.719 81 N CB -1.608 36.860 38.487 -0.033 0.000 1.081 81 N HN 0.878 nan 8.380 nan 0.000 0.557 82 G N -2.359 106.173 108.800 -0.447 0.000 2.176 82 G HA2 -0.310 3.650 3.960 0.001 0.000 0.253 82 G HA3 -0.310 3.650 3.960 0.001 0.000 0.253 82 G C 0.083 174.645 174.900 -0.563 0.000 0.979 82 G CA 0.184 44.806 45.100 -0.797 0.000 0.641 82 G HN 0.420 nan 8.290 nan 0.000 0.530 83 V N 1.639 121.316 119.914 -0.395 0.000 2.461 83 V HA 0.599 4.719 4.120 0.001 0.000 0.275 83 V C 0.453 176.343 176.094 -0.339 0.000 1.047 83 V CA -0.562 61.590 62.300 -0.247 0.000 0.955 83 V CB 0.781 32.536 31.823 -0.112 0.000 0.988 83 V HN 0.197 nan 8.190 nan 0.000 0.471 84 F N 6.816 126.720 119.950 -0.077 0.000 2.396 84 F HA 0.450 4.978 4.527 0.001 0.000 0.343 84 F C -1.399 174.374 175.800 -0.045 0.000 1.104 84 F CA -2.193 55.771 58.000 -0.061 0.000 1.161 84 F CB 0.691 39.667 39.000 -0.039 0.000 1.146 84 F HN 0.344 nan 8.300 nan 0.000 0.522 85 P HA 0.061 nan 4.420 nan 0.000 0.274 85 P C 0.207 177.539 177.300 0.052 0.000 1.237 85 P CA -0.238 62.879 63.100 0.029 0.000 0.793 85 P CB 1.030 32.716 31.700 -0.022 0.000 0.977 86 E N 1.058 121.256 120.200 -0.004 0.000 2.152 86 E HA -0.111 4.239 4.350 0.001 0.000 0.192 86 E C -0.130 176.572 176.600 0.169 0.000 0.983 86 E CA 0.770 57.217 56.400 0.079 0.000 0.818 86 E CB -0.002 29.770 29.700 0.121 0.000 0.758 86 E HN 0.581 nan 8.360 nan 0.000 0.467 87 Y N -3.532 116.813 120.300 0.075 0.000 2.638 87 Y HA 0.640 5.191 4.550 0.001 0.000 0.335 87 Y C -1.243 174.702 175.900 0.075 0.000 1.155 87 Y CA -1.464 56.675 58.100 0.064 0.000 1.046 87 Y CB 1.123 39.624 38.460 0.068 0.000 1.303 87 Y HN -0.313 nan 8.280 nan 0.000 0.460 88 V N 1.971 122.047 119.914 0.270 0.000 2.888 88 V HA 0.687 4.808 4.120 0.001 0.000 0.309 88 V C -1.331 174.839 176.094 0.125 0.000 1.114 88 V CA -0.838 61.544 62.300 0.136 0.000 0.940 88 V CB 2.230 34.103 31.823 0.083 0.000 1.021 88 V HN 0.767 nan 8.190 nan 0.000 0.426 89 V N 4.510 124.464 119.914 0.067 0.000 2.531 89 V HA 0.668 4.788 4.120 0.001 0.000 0.301 89 V C -0.658 175.384 176.094 -0.086 0.000 1.034 89 V CA -0.659 61.645 62.300 0.007 0.000 0.865 89 V CB 1.902 33.762 31.823 0.062 0.000 0.995 89 V HN 0.625 nan 8.190 nan 0.000 0.424 90 V N 4.705 124.523 119.914 -0.161 0.000 2.709 90 V HA 0.624 4.745 4.120 0.001 0.000 0.308 90 V C -0.660 175.343 176.094 -0.152 0.000 1.062 90 V CA -0.533 61.633 62.300 -0.222 0.000 0.901 90 V CB 2.185 33.696 31.823 -0.522 0.000 1.003 90 V HN 0.988 nan 8.190 nan 0.000 0.425 91 Q N 5.653 125.397 119.800 -0.093 0.000 2.314 91 Q HA 0.562 4.902 4.340 0.001 0.000 0.257 91 Q C -1.095 174.837 176.000 -0.114 0.000 0.975 91 Q CA 0.223 55.982 55.803 -0.073 0.000 0.933 91 Q CB 0.807 29.527 28.738 -0.031 0.000 1.195 91 Q HN 0.729 nan 8.270 nan 0.000 0.426 92 I N 4.958 125.431 120.570 -0.161 0.000 2.411 92 I HA 0.492 4.662 4.170 0.001 0.000 0.284 92 I C 1.021 177.093 176.117 -0.075 0.000 1.012 92 I CA -0.488 60.654 61.300 -0.264 0.000 1.119 92 I CB 1.122 38.778 38.000 -0.574 0.000 1.261 92 I HN 0.912 nan 8.210 nan 0.000 0.448 93 G N 5.848 114.626 108.800 -0.036 0.000 2.660 93 G HA2 -0.299 3.661 3.960 0.001 0.000 0.321 93 G HA3 -0.299 3.661 3.960 0.001 0.000 0.321 93 G C 0.739 175.602 174.900 -0.062 0.000 1.246 93 G CA 0.295 45.396 45.100 0.002 0.000 1.000 93 G HN 0.615 nan 8.290 nan 0.000 0.550 94 E N 0.710 120.818 120.200 -0.153 0.000 2.502 94 E HA 0.231 4.581 4.350 0.001 0.000 0.194 94 E C 0.276 176.445 176.600 -0.719 0.000 1.062 94 E CA 0.414 56.535 56.400 -0.466 0.000 0.867 94 E CB 0.025 29.325 29.700 -0.667 0.000 0.888 94 E HN 0.332 nan 8.360 nan 0.000 0.510 95 F N 0.635 120.528 119.950 -0.095 0.000 2.482 95 F HA 0.360 4.887 4.527 0.001 0.000 0.331 95 F C 0.662 176.383 175.800 -0.132 0.000 1.115 95 F CA -0.965 56.964 58.000 -0.117 0.000 0.955 95 F CB 1.507 40.423 39.000 -0.140 0.000 1.136 95 F HN -0.446 nan 8.300 nan 0.000 0.452 96 K N 4.158 124.573 120.400 0.026 0.000 2.248 96 K HA 0.563 4.883 4.320 0.001 0.000 0.281 96 K C -0.969 175.612 176.600 -0.033 0.000 1.054 96 K CA -0.183 56.089 56.287 -0.025 0.000 0.903 96 K CB 0.594 33.072 32.500 -0.036 0.000 1.077 96 K HN 0.572 nan 8.250 nan 0.000 0.474 97 I N 3.007 123.532 120.570 -0.074 0.000 2.389 97 I HA 0.287 4.457 4.170 0.001 0.000 0.288 97 I C 0.539 176.601 176.117 -0.090 0.000 0.999 97 I CA -0.982 60.255 61.300 -0.104 0.000 1.129 97 I CB 1.920 39.837 38.000 -0.138 0.000 1.288 97 I HN 0.629 nan 8.210 nan 0.000 0.444 98 G N 6.080 114.834 108.800 -0.077 0.000 2.377 98 G HA2 0.591 4.552 3.960 0.001 0.000 0.299 98 G HA3 0.591 4.552 3.960 0.001 0.000 0.299 98 G C -1.275 173.611 174.900 -0.024 0.000 1.150 98 G CA -0.308 44.776 45.100 -0.026 0.000 0.847 98 G HN 0.438 nan 8.290 nan 0.000 0.501 99 L N 2.970 124.209 121.223 0.026 0.000 2.439 99 L HA 0.853 5.193 4.340 0.001 0.000 0.270 99 L C -0.278 176.639 176.870 0.079 0.000 0.972 99 L CA -0.736 54.125 54.840 0.034 0.000 0.836 99 L CB 1.651 43.733 42.059 0.039 0.000 1.255 99 L HN 0.790 nan 8.230 nan 0.000 0.404 100 M N 1.383 121.004 119.600 0.034 0.000 2.603 100 M HA 0.405 4.886 4.480 0.001 0.000 0.275 100 M C -0.385 175.915 176.300 0.000 0.000 1.226 100 M CA -0.762 54.555 55.300 0.028 0.000 0.870 100 M CB 1.638 34.197 32.600 -0.069 0.000 1.716 100 M HN 0.561 nan 8.290 nan 0.000 0.482 101 H N 1.498 120.532 119.070 -0.059 0.000 2.353 101 H HA 0.177 4.733 4.556 0.001 0.000 0.300 101 H C 1.380 176.661 175.328 -0.079 0.000 1.090 101 H CA 3.404 59.419 56.048 -0.055 0.000 1.327 101 H CB 0.208 29.941 29.762 -0.049 0.000 1.383 101 H HN 1.090 nan 8.280 nan 0.000 0.508 102 G N -0.454 108.182 108.800 -0.272 0.000 2.231 102 G HA2 -0.329 3.631 3.960 0.001 0.000 0.206 102 G HA3 -0.329 3.631 3.960 0.001 0.000 0.206 102 G C 1.234 175.962 174.900 -0.285 0.000 0.996 102 G CA 0.495 45.418 45.100 -0.295 0.000 0.645 102 G HN 0.656 nan 8.290 nan 0.000 0.498 103 N N 1.006 119.448 118.700 -0.430 0.000 2.459 103 N HA -0.047 4.693 4.740 0.001 0.000 0.181 103 N C 1.678 177.272 175.510 0.139 0.000 1.046 103 N CA 1.682 54.458 53.050 -0.458 0.000 0.904 103 N CB -0.364 37.701 38.487 -0.703 0.000 0.964 103 N HN 0.508 nan 8.380 nan 0.000 0.444 104 Q N 0.282 120.057 119.800 -0.042 0.000 2.488 104 Q HA 0.195 4.535 4.340 0.001 0.000 0.211 104 Q C 0.024 176.024 176.000 -0.000 0.000 0.967 104 Q CA 0.219 56.000 55.803 -0.037 0.000 0.926 104 Q CB 0.241 28.821 28.738 -0.264 0.000 0.992 104 Q HN 0.157 nan 8.270 nan 0.000 0.506 105 V N 1.951 121.864 119.914 -0.001 0.000 2.385 105 V HA 0.245 4.366 4.120 0.001 0.000 0.269 105 V C -0.360 175.848 176.094 0.190 0.000 1.043 105 V CA -0.243 62.122 62.300 0.108 0.000 0.906 105 V CB 0.554 32.401 31.823 0.040 0.000 0.995 105 V HN 0.216 nan 8.190 nan 0.000 0.467 106 L N 7.685 128.992 121.223 0.141 0.000 2.372 106 L HA 0.534 4.874 4.340 0.001 0.000 0.274 106 L C -2.356 174.505 176.870 -0.015 0.000 0.988 106 L CA -1.674 53.145 54.840 -0.035 0.000 0.833 106 L CB 2.138 44.161 42.059 -0.060 0.000 1.236 106 L HN 0.452 nan 8.230 nan 0.000 0.410 107 P HA 0.082 nan 4.420 nan 0.000 0.274 107 P C -0.821 176.474 177.300 -0.008 0.000 1.237 107 P CA -0.531 62.476 63.100 -0.155 0.000 0.793 107 P CB 0.400 32.037 31.700 -0.105 0.000 0.977 108 W N 1.187 122.505 121.300 0.029 0.000 2.343 108 W HA -0.028 4.633 4.660 0.001 0.000 0.337 108 W C 0.776 177.310 176.519 0.025 0.000 1.320 108 W CA 0.793 58.158 57.345 0.035 0.000 1.290 108 W CB -1.081 28.429 29.460 0.082 0.000 1.206 108 W HN 0.615 nan 8.180 nan 0.000 0.565 109 D N -0.556 119.998 120.400 0.257 0.000 3.077 109 D HA -0.221 4.419 4.640 0.001 0.000 0.217 109 D C 0.141 176.497 176.300 0.092 0.000 1.162 109 D CA 1.436 55.528 54.000 0.153 0.000 0.943 109 D CB -1.233 39.643 40.800 0.127 0.000 1.122 109 D HN 0.450 nan 8.370 nan 0.000 0.413 110 D N -0.020 120.431 120.400 0.085 0.000 2.358 110 D HA 0.050 4.691 4.640 0.001 0.000 0.258 110 D C -1.444 174.855 176.300 -0.001 0.000 1.223 110 D CA -1.481 52.532 54.000 0.021 0.000 0.886 110 D CB 1.339 42.152 40.800 0.021 0.000 1.120 110 D HN 0.008 nan 8.370 nan 0.000 0.482 111 P HA -0.109 nan 4.420 nan 0.000 0.216 111 P C 1.282 178.517 177.300 -0.107 0.000 1.153 111 P CA 1.213 64.235 63.100 -0.130 0.000 0.858 111 P CB 0.146 31.669 31.700 -0.295 0.000 0.789 112 G N -1.095 107.668 108.800 -0.061 0.000 2.402 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 112 G C 1.874 176.786 174.900 0.020 0.000 1.162 112 G CA 1.011 46.096 45.100 -0.025 0.000 0.777 112 G HN 0.288 nan 8.290 nan 0.000 0.539 113 S N -0.253 115.480 115.700 0.056 0.000 2.387 113 S HA 0.071 4.541 4.470 0.001 0.000 0.226 113 S C 2.427 177.189 174.600 0.270 0.000 1.026 113 S CA 0.621 58.910 58.200 0.148 0.000 0.972 113 S CB -0.254 63.043 63.200 0.163 0.000 0.814 113 S HN 0.322 nan 8.310 nan 0.000 0.477 114 L N 1.175 122.505 121.223 0.179 0.000 2.012 114 L HA -0.135 4.205 4.340 0.001 0.000 0.210 114 L C 2.742 179.788 176.870 0.293 0.000 1.073 114 L CA 1.902 56.873 54.840 0.217 0.000 0.748 114 L CB -0.529 41.554 42.059 0.039 0.000 0.891 114 L HN 0.457 nan 8.230 nan 0.000 0.431 115 E N -0.286 119.964 120.200 0.083 0.000 2.153 115 E HA -0.252 4.098 4.350 0.001 0.000 0.194 115 E C 2.160 178.870 176.600 0.183 0.000 0.988 115 E CA 1.022 57.544 56.400 0.204 0.000 0.811 115 E CB 0.105 29.852 29.700 0.078 0.000 0.746 115 E HN 0.557 nan 8.360 nan 0.000 0.466 116 Q N -0.954 118.907 119.800 0.102 0.000 2.167 116 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 116 Q C 1.707 177.643 176.000 -0.107 0.000 0.970 116 Q CA 1.375 57.158 55.803 -0.033 0.000 0.855 116 Q CB -0.138 28.533 28.738 -0.111 0.000 0.911 116 Q HN 0.445 nan 8.270 nan 0.000 0.438 117 W N 1.561 122.889 121.300 0.047 0.000 2.418 117 W HA -0.168 4.492 4.660 0.001 0.000 0.292 117 W C 2.522 179.051 176.519 0.016 0.000 1.213 117 W CA 1.221 58.577 57.345 0.017 0.000 1.283 117 W CB -0.013 29.464 29.460 0.028 0.000 1.119 117 W HN 0.270 nan 8.180 nan 0.000 0.542 118 Q N 0.531 120.508 119.800 0.296 0.000 2.084 118 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 118 Q C 1.857 177.893 176.000 0.060 0.000 0.978 118 Q CA 1.678 57.565 55.803 0.139 0.000 0.844 118 Q CB -0.811 27.962 28.738 0.058 0.000 0.898 118 Q HN 0.215 nan 8.270 nan 0.000 0.426 119 R N 0.125 120.658 120.500 0.056 0.000 2.075 119 R HA -0.070 4.271 4.340 0.001 0.000 0.232 119 R C 2.512 178.786 176.300 -0.042 0.000 1.126 119 R CA 1.527 57.628 56.100 0.001 0.000 0.963 119 R CB -0.299 29.998 30.300 -0.005 0.000 0.858 119 R HN 0.380 nan 8.270 nan 0.000 0.435 120 R N 1.266 121.713 120.500 -0.089 0.000 2.080 120 R HA -0.108 4.232 4.340 0.001 0.000 0.236 120 R C 1.939 178.188 176.300 -0.085 0.000 1.137 120 R CA 1.512 57.522 56.100 -0.150 0.000 0.943 120 R CB -0.417 29.679 30.300 -0.340 0.000 0.846 120 R HN 0.172 nan 8.270 nan 0.000 0.431 121 L N 0.232 121.435 121.223 -0.033 0.000 2.478 121 L HA 0.032 4.373 4.340 0.001 0.000 0.223 121 L C 0.299 177.166 176.870 -0.005 0.000 1.140 121 L CA 0.732 55.561 54.840 -0.018 0.000 0.842 121 L CB -0.443 41.623 42.059 0.011 0.000 0.953 121 L HN 0.399 nan 8.230 nan 0.000 0.452 122 D N 0.109 120.502 120.400 -0.012 0.000 2.699 122 D HA -0.178 4.462 4.640 0.001 0.000 0.239 122 D C -0.122 176.165 176.300 -0.022 0.000 1.136 122 D CA 0.587 54.577 54.000 -0.016 0.000 0.668 122 D CB -0.883 39.909 40.800 -0.013 0.000 1.060 122 D HN 0.486 nan 8.370 nan 0.000 0.429 123 C N -1.628 117.651 119.300 -0.035 0.000 2.470 123 C HA 0.715 5.176 4.460 0.001 0.000 0.341 123 C C 1.578 176.515 174.990 -0.088 0.000 1.190 123 C CA -0.699 58.285 59.018 -0.057 0.000 1.904 123 C CB 1.975 29.676 27.740 -0.065 0.000 2.354 123 C HN 0.243 nan 8.230 nan 0.000 0.509 124 D N 0.480 120.837 120.400 -0.072 0.000 2.213 124 D HA 0.161 4.801 4.640 0.001 0.000 0.205 124 D C 0.324 176.505 176.300 -0.197 0.000 0.961 124 D CA 1.356 55.316 54.000 -0.067 0.000 0.853 124 D CB 0.304 41.164 40.800 0.099 0.000 0.967 124 D HN 0.629 nan 8.370 nan 0.000 0.496 125 I N 1.120 121.554 120.570 -0.227 0.000 2.533 125 I HA 0.218 4.389 4.170 0.001 0.000 0.290 125 I C -1.202 174.717 176.117 -0.331 0.000 1.056 125 I CA -0.985 60.096 61.300 -0.365 0.000 1.057 125 I CB 2.871 40.673 38.000 -0.330 0.000 1.240 125 I HN -0.234 nan 8.210 nan 0.000 0.423 126 L N 8.029 128.983 121.223 -0.449 0.000 2.313 126 L HA 0.628 4.969 4.340 0.001 0.000 0.283 126 L C -0.950 175.818 176.870 -0.169 0.000 1.013 126 L CA -0.391 54.295 54.840 -0.257 0.000 0.816 126 L CB 1.681 43.624 42.059 -0.194 0.000 1.236 126 L HN 0.328 nan 8.230 nan 0.000 0.419 127 V N 4.165 124.020 119.914 -0.097 0.000 2.357 127 V HA 0.709 4.829 4.120 0.001 0.000 0.284 127 V C 0.162 176.239 176.094 -0.030 0.000 1.018 127 V CA -0.146 62.118 62.300 -0.061 0.000 0.841 127 V CB 1.252 33.042 31.823 -0.055 0.000 0.991 127 V HN 0.918 nan 8.190 nan 0.000 0.437 128 T N 1.590 116.130 114.554 -0.023 0.000 2.901 128 T HA 0.896 5.247 4.350 0.001 0.000 0.293 128 T C 0.185 174.847 174.700 -0.062 0.000 1.084 128 T CA 0.036 62.106 62.100 -0.050 0.000 1.008 128 T CB 2.373 71.207 68.868 -0.056 0.000 1.170 128 T HN 0.733 nan 8.240 nan 0.000 0.509 129 G N -0.653 108.060 108.800 -0.146 0.000 3.364 129 G HA2 0.493 4.454 3.960 0.001 0.000 0.191 129 G HA3 0.493 4.454 3.960 0.001 0.000 0.191 129 G C 0.414 175.164 174.900 -0.251 0.000 1.352 129 G CA 0.941 45.947 45.100 -0.156 0.000 0.758 129 G HN 1.380 nan 8.290 nan 0.000 0.730 130 H N -1.407 117.351 119.070 -0.520 0.000 4.923 130 H HA -0.332 4.224 4.556 0.001 0.000 0.073 130 H C 1.894 177.063 175.328 -0.264 0.000 0.574 130 H CA 3.998 59.715 56.048 -0.551 0.000 1.046 130 H CB -1.499 27.739 29.762 -0.873 0.000 0.465 130 H HN 0.755 nan 8.280 nan 0.000 0.757 131 T N -2.634 111.744 114.554 -0.294 0.000 3.081 131 T HA 0.077 4.427 4.350 0.001 0.000 0.255 131 T C 0.825 175.462 174.700 -0.106 0.000 1.113 131 T CA 0.895 62.826 62.100 -0.281 0.000 1.082 131 T CB -0.321 68.484 68.868 -0.104 0.000 0.939 131 T HN 0.840 nan 8.240 nan 0.000 0.506 132 H N 0.029 118.977 119.070 -0.203 0.000 3.047 132 H HA -0.120 4.437 4.556 0.001 0.000 0.263 132 H C 0.153 175.428 175.328 -0.088 0.000 1.168 132 H CA 0.697 56.664 56.048 -0.135 0.000 1.152 132 H CB -1.146 28.513 29.762 -0.172 0.000 1.278 132 H HN 0.428 nan 8.280 nan 0.000 0.339 133 K N 1.709 122.132 120.400 0.037 0.000 2.292 133 K HA 0.242 4.562 4.320 0.001 0.000 0.270 133 K C -0.166 176.453 176.600 0.033 0.000 1.062 133 K CA -0.744 55.560 56.287 0.027 0.000 0.916 133 K CB 0.613 33.127 32.500 0.023 0.000 1.166 133 K HN 0.018 nan 8.250 nan 0.000 0.458 134 L N 4.623 125.864 121.223 0.029 0.000 2.559 134 L HA 0.096 4.436 4.340 0.001 0.000 0.274 134 L C -0.359 176.540 176.870 0.048 0.000 1.205 134 L CA 1.249 56.108 54.840 0.030 0.000 0.907 134 L CB 0.004 42.075 42.059 0.020 0.000 1.153 134 L HN 0.709 nan 8.230 nan 0.000 0.490 135 R N 3.036 123.575 120.500 0.066 0.000 2.594 135 R HA 0.691 5.031 4.340 0.001 0.000 0.265 135 R C -2.105 174.269 176.300 0.124 0.000 1.070 135 R CA -0.703 55.466 56.100 0.116 0.000 0.909 135 R CB 1.738 32.142 30.300 0.173 0.000 1.243 135 R HN 0.401 nan 8.270 nan 0.000 0.455 136 V N 5.140 125.150 119.914 0.160 0.000 2.525 136 V HA 0.670 4.790 4.120 0.001 0.000 0.299 136 V C -1.012 175.254 176.094 0.286 0.000 1.034 136 V CA -0.605 61.776 62.300 0.134 0.000 0.863 136 V CB 1.346 33.248 31.823 0.130 0.000 0.999 136 V HN 0.680 nan 8.190 nan 0.000 0.423 137 F N 1.560 121.562 119.950 0.087 0.000 2.654 137 F HA 0.785 5.312 4.527 0.001 0.000 0.308 137 F C -0.969 174.914 175.800 0.137 0.000 1.108 137 F CA -0.796 57.275 58.000 0.118 0.000 0.957 137 F CB 1.742 40.796 39.000 0.089 0.000 1.309 137 F HN 0.462 nan 8.300 nan 0.000 0.446 138 E N 2.907 123.259 120.200 0.254 0.000 2.191 138 E HA 0.441 4.791 4.350 0.001 0.000 0.274 138 E C -1.854 174.961 176.600 0.357 0.000 0.948 138 E CA -0.688 55.802 56.400 0.150 0.000 0.802 138 E CB 2.099 31.890 29.700 0.151 0.000 1.137 138 E HN 0.859 nan 8.360 nan 0.000 0.397 139 K N 3.562 124.165 120.400 0.339 0.000 2.588 139 K HA 0.217 4.538 4.320 0.001 0.000 0.250 139 K C -0.887 175.860 176.600 0.245 0.000 0.972 139 K CA -0.459 56.024 56.287 0.328 0.000 0.821 139 K CB 0.560 33.295 32.500 0.393 0.000 1.249 139 K HN 0.527 nan 8.250 nan 0.000 0.442 140 N N 2.751 121.547 118.700 0.160 0.000 2.727 140 N HA -0.209 4.531 4.740 0.001 0.000 0.249 140 N C 0.473 176.036 175.510 0.089 0.000 1.048 140 N CA 1.682 54.800 53.050 0.113 0.000 0.714 140 N CB -1.235 37.316 38.487 0.108 0.000 0.959 140 N HN 1.126 nan 8.380 nan 0.000 0.544 141 G N -1.829 107.021 108.800 0.084 0.000 2.184 141 G HA2 -0.356 3.605 3.960 0.001 0.000 0.264 141 G HA3 -0.356 3.605 3.960 0.001 0.000 0.264 141 G C 0.019 174.913 174.900 -0.009 0.000 0.975 141 G CA 0.950 46.080 45.100 0.050 0.000 0.642 141 G HN 0.433 nan 8.290 nan 0.000 0.536 142 K N -0.517 119.863 120.400 -0.033 0.000 2.156 142 K HA 0.742 5.063 4.320 0.001 0.000 0.250 142 K C -0.665 175.682 176.600 -0.421 0.000 0.955 142 K CA -1.074 55.075 56.287 -0.229 0.000 0.855 142 K CB 2.403 34.755 32.500 -0.246 0.000 1.101 142 K HN 0.205 nan 8.250 nan 0.000 0.434 143 L N 2.274 123.087 121.223 -0.684 0.000 2.313 143 L HA 0.491 4.831 4.340 0.001 0.000 0.283 143 L C -1.509 174.779 176.870 -0.971 0.000 1.013 143 L CA -0.333 54.058 54.840 -0.747 0.000 0.816 143 L CB 0.603 42.214 42.059 -0.747 0.000 1.236 143 L HN 0.408 nan 8.230 nan 0.000 0.419 144 F N 6.021 125.564 119.950 -0.678 0.000 2.427 144 F HA 0.594 5.121 4.527 0.001 0.000 0.348 144 F C -0.468 175.063 175.800 -0.447 0.000 1.125 144 F CA -0.512 57.101 58.000 -0.645 0.000 0.989 144 F CB 1.162 39.490 39.000 -1.120 0.000 1.165 144 F HN 0.181 nan 8.300 nan 0.000 0.442 145 L N 3.419 124.560 121.223 -0.137 0.000 2.362 145 L HA 0.575 4.916 4.340 0.001 0.000 0.271 145 L C -0.694 176.172 176.870 -0.008 0.000 1.002 145 L CA -0.878 53.918 54.840 -0.074 0.000 0.818 145 L CB 2.112 44.100 42.059 -0.118 0.000 1.298 145 L HN 0.506 nan 8.230 nan 0.000 0.420 146 N N 3.266 121.980 118.700 0.023 0.000 2.519 146 N HA 0.322 5.063 4.740 0.001 0.000 0.286 146 N C -2.336 173.186 175.510 0.021 0.000 1.079 146 N CA -1.739 51.325 53.050 0.023 0.000 0.878 146 N CB 2.766 41.279 38.487 0.043 0.000 1.375 146 N HN 0.249 nan 8.380 nan 0.000 0.514 147 P HA 0.135 nan 4.420 nan 0.000 0.245 147 P C 0.719 178.039 177.300 0.032 0.000 1.212 147 P CA 0.676 63.799 63.100 0.039 0.000 0.774 147 P CB 0.080 31.821 31.700 0.068 0.000 0.999 148 G N -0.099 108.704 108.800 0.004 0.000 2.698 148 G HA2 -0.210 3.751 3.960 0.001 0.000 0.233 148 G HA3 -0.210 3.751 3.960 0.001 0.000 0.233 148 G C -0.481 174.358 174.900 -0.102 0.000 1.352 148 G CA -0.140 44.941 45.100 -0.031 0.000 0.879 148 G HN 0.414 nan 8.290 nan 0.000 0.567 149 T N 0.019 114.443 114.554 -0.217 0.000 2.749 149 T HA 0.627 4.977 4.350 0.001 0.000 0.295 149 T C 1.597 176.262 174.700 -0.058 0.000 0.936 149 T CA 0.759 62.666 62.100 -0.323 0.000 1.060 149 T CB 0.844 69.292 68.868 -0.700 0.000 0.904 149 T HN 1.971 nan 8.240 nan 0.000 0.500 150 A N 3.905 126.734 122.820 0.015 0.000 2.019 150 A HA 0.010 4.330 4.320 0.001 0.000 0.219 150 A C 2.308 179.993 177.584 0.169 0.000 1.164 150 A CA 1.941 54.086 52.037 0.179 0.000 0.644 150 A CB -0.733 18.345 19.000 0.131 0.000 0.805 150 A HN 0.959 nan 8.150 nan 0.000 0.449 151 T N -5.420 109.143 114.554 0.016 0.000 3.014 151 T HA 0.413 4.763 4.350 0.001 0.000 0.250 151 T C 1.423 176.105 174.700 -0.030 0.000 1.060 151 T CA 1.066 63.145 62.100 -0.034 0.000 1.040 151 T CB 0.214 69.030 68.868 -0.087 0.000 0.971 151 T HN 1.629 nan 8.240 nan 0.000 0.497 152 G N 1.791 110.582 108.800 -0.015 0.000 2.148 152 G HA2 -0.058 3.902 3.960 0.001 0.000 0.254 152 G HA3 -0.058 3.902 3.960 0.001 0.000 0.254 152 G C 0.364 175.303 174.900 0.065 0.000 0.981 152 G CA -0.014 45.096 45.100 0.017 0.000 0.670 152 G HN 1.219 nan 8.290 nan 0.000 0.528 153 A N -0.402 122.449 122.820 0.053 0.000 2.561 153 A HA 0.471 4.792 4.320 0.001 0.000 0.234 153 A C 0.273 178.031 177.584 0.290 0.000 1.055 153 A CA 0.363 52.490 52.037 0.150 0.000 0.756 153 A CB 0.174 19.252 19.000 0.130 0.000 0.986 153 A HN 1.384 nan 8.150 nan 0.000 0.505 154 F N 2.609 122.629 119.950 0.118 0.000 2.443 154 F HA 0.442 4.969 4.527 0.001 0.000 0.353 154 F C 0.757 176.538 175.800 -0.031 0.000 1.101 154 F CA 0.979 59.021 58.000 0.069 0.000 1.226 154 F CB 0.838 39.851 39.000 0.021 0.000 1.140 154 F HN 0.515 nan 8.300 nan 0.000 0.557 155 S N 4.388 119.611 115.700 -0.795 0.000 2.538 155 S HA 0.636 5.106 4.470 0.001 0.000 0.288 155 S C 0.398 174.336 174.600 -1.103 0.000 1.108 155 S CA -0.235 57.436 58.200 -0.882 0.000 0.971 155 S CB 1.519 63.941 63.200 -1.296 0.000 1.041 155 S HN 0.971 nan 8.310 nan 0.000 0.483 156 A N 4.176 126.644 122.820 -0.588 0.000 2.172 156 A HA 0.089 4.409 4.320 0.001 0.000 0.216 156 A C 1.673 179.105 177.584 -0.255 0.000 1.154 156 A CA 0.872 52.719 52.037 -0.317 0.000 0.701 156 A CB -0.582 18.446 19.000 0.047 0.000 0.789 156 A HN 0.729 nan 8.150 nan 0.000 0.465 157 L N -0.460 120.580 121.223 -0.305 0.000 2.083 157 L HA -0.040 4.300 4.340 0.001 0.000 0.209 157 L C 0.614 177.377 176.870 -0.180 0.000 1.083 157 L CA 1.760 56.483 54.840 -0.195 0.000 0.752 157 L CB -0.835 41.075 42.059 -0.248 0.000 0.899 157 L HN 0.296 nan 8.230 nan 0.000 0.433 158 T N 0.824 115.213 114.554 -0.275 0.000 3.296 158 T HA 0.256 4.607 4.350 0.001 0.000 0.333 158 T C -2.583 171.964 174.700 -0.254 0.000 1.280 158 T CA -1.098 60.895 62.100 -0.177 0.000 1.558 158 T CB 1.346 70.164 68.868 -0.084 0.000 0.929 158 T HN -0.083 nan 8.240 nan 0.000 0.596 159 P HA 0.175 nan 4.420 nan 0.000 0.268 159 P C -0.013 177.274 177.300 -0.021 0.000 1.204 159 P CA 0.312 63.248 63.100 -0.274 0.000 0.768 159 P CB 0.424 32.155 31.700 0.052 0.000 0.842 160 D N -1.026 119.430 120.400 0.094 0.000 2.811 160 D HA -0.194 4.447 4.640 0.001 0.000 0.231 160 D C 0.357 176.696 176.300 0.065 0.000 1.157 160 D CA 1.288 55.371 54.000 0.138 0.000 0.716 160 D CB -1.711 39.179 40.800 0.150 0.000 1.077 160 D HN 0.610 nan 8.370 nan 0.000 0.428 161 A N 0.637 123.475 122.820 0.029 0.000 2.565 161 A HA 0.352 4.672 4.320 0.001 0.000 0.237 161 A C -1.380 176.236 177.584 0.053 0.000 1.053 161 A CA -0.410 51.650 52.037 0.037 0.000 0.755 161 A CB 0.220 19.246 19.000 0.044 0.000 0.980 161 A HN 0.081 nan 8.150 nan 0.000 0.506 162 P HA 0.335 nan 4.420 nan 0.000 0.276 162 P C -2.830 174.519 177.300 0.083 0.000 1.252 162 P CA -1.808 61.331 63.100 0.065 0.000 0.802 162 P CB -0.297 31.447 31.700 0.072 0.000 1.035 163 P HA 0.088 nan 4.420 nan 0.000 0.265 163 P C -0.245 177.291 177.300 0.393 0.000 1.193 163 P CA 0.641 63.852 63.100 0.186 0.000 0.765 163 P CB 0.196 31.909 31.700 0.022 0.000 0.823 164 S N 2.000 117.930 115.700 0.382 0.000 2.588 164 S HA 0.892 5.362 4.470 0.001 0.000 0.269 164 S C -1.115 173.625 174.600 0.233 0.000 1.157 164 S CA -0.765 57.572 58.200 0.229 0.000 0.824 164 S CB 1.333 64.582 63.200 0.082 0.000 1.126 164 S HN 0.431 nan 8.310 nan 0.000 0.464 165 F N -1.757 118.177 119.950 -0.026 0.000 2.877 165 F HA 0.833 5.361 4.527 0.001 0.000 0.319 165 F C -1.755 174.071 175.800 0.043 0.000 1.174 165 F CA -1.377 56.602 58.000 -0.035 0.000 0.903 165 F CB 1.111 40.036 39.000 -0.124 0.000 1.357 165 F HN 0.671 nan 8.300 nan 0.000 0.472 166 M N 2.103 121.859 119.600 0.259 0.000 2.518 166 M HA 0.620 5.100 4.480 0.001 0.000 0.300 166 M C -1.713 174.800 176.300 0.355 0.000 1.175 166 M CA -0.604 54.812 55.300 0.193 0.000 0.890 166 M CB 2.707 35.361 32.600 0.091 0.000 1.710 166 M HN 0.578 nan 8.290 nan 0.000 0.453 167 L N 3.001 124.441 121.223 0.363 0.000 2.349 167 L HA 0.635 4.976 4.340 0.001 0.000 0.278 167 L C -0.969 176.054 176.870 0.256 0.000 0.996 167 L CA -0.298 54.739 54.840 0.329 0.000 0.825 167 L CB 1.947 44.241 42.059 0.393 0.000 1.243 167 L HN 0.729 nan 8.230 nan 0.000 0.412 168 M N 3.781 123.464 119.600 0.140 0.000 2.078 168 M HA 0.618 5.098 4.480 0.001 0.000 0.320 168 M C -0.662 175.658 176.300 0.033 0.000 0.969 168 M CA -0.435 54.889 55.300 0.040 0.000 0.929 168 M CB 1.472 34.044 32.600 -0.047 0.000 1.504 168 M HN 0.658 nan 8.290 nan 0.000 0.419 169 A N 6.572 129.416 122.820 0.041 0.000 2.276 169 A HA 0.663 4.983 4.320 0.001 0.000 0.300 169 A C -1.078 176.476 177.584 -0.051 0.000 1.235 169 A CA -0.556 51.497 52.037 0.027 0.000 0.867 169 A CB 0.215 19.271 19.000 0.093 0.000 1.137 169 A HN 0.927 nan 8.150 nan 0.000 0.527 170 L N 2.745 123.926 121.223 -0.070 0.000 2.313 170 L HA 0.477 4.817 4.340 0.001 0.000 0.283 170 L C -0.178 176.634 176.870 -0.096 0.000 1.013 170 L CA -0.138 54.662 54.840 -0.066 0.000 0.816 170 L CB 1.458 43.489 42.059 -0.046 0.000 1.236 170 L HN 0.760 nan 8.230 nan 0.000 0.419 171 Q N 2.524 122.300 119.800 -0.041 0.000 2.295 171 Q HA 0.442 4.782 4.340 0.001 0.000 0.259 171 Q C 0.496 176.585 176.000 0.147 0.000 0.966 171 Q CA -0.180 55.531 55.803 -0.153 0.000 0.763 171 Q CB 2.408 31.053 28.738 -0.155 0.000 1.283 171 Q HN 0.849 nan 8.270 nan 0.000 0.445 172 G N 3.297 112.226 108.800 0.216 0.000 2.660 172 G HA2 -0.397 3.563 3.960 0.001 0.000 0.321 172 G HA3 -0.397 3.563 3.960 0.001 0.000 0.321 172 G C 0.490 175.505 174.900 0.191 0.000 1.246 172 G CA 0.614 45.860 45.100 0.243 0.000 1.000 172 G HN 0.647 nan 8.290 nan 0.000 0.550 173 N N 1.848 120.652 118.700 0.173 0.000 2.322 173 N HA 0.116 4.857 4.740 0.001 0.000 0.194 173 N C 0.065 175.767 175.510 0.319 0.000 1.126 173 N CA 0.653 53.821 53.050 0.196 0.000 0.845 173 N CB 0.256 38.801 38.487 0.097 0.000 0.976 173 N HN 0.419 nan 8.380 nan 0.000 0.475 174 K N 0.873 121.423 120.400 0.251 0.000 2.185 174 K HA 0.398 4.718 4.320 0.001 0.000 0.269 174 K C -0.355 176.287 176.600 0.070 0.000 0.987 174 K CA -0.635 55.744 56.287 0.153 0.000 0.865 174 K CB 2.389 34.953 32.500 0.107 0.000 1.090 174 K HN -0.300 nan 8.250 nan 0.000 0.450 175 V N 2.756 122.664 119.914 -0.010 0.000 2.384 175 V HA 0.302 4.422 4.120 0.001 0.000 0.287 175 V C -0.282 175.779 176.094 -0.054 0.000 1.020 175 V CA -1.010 61.220 62.300 -0.117 0.000 0.850 175 V CB 1.728 33.422 31.823 -0.215 0.000 0.987 175 V HN 0.419 nan 8.190 nan 0.000 0.436 176 V N 6.352 126.203 119.914 -0.106 0.000 2.378 176 V HA 0.450 4.571 4.120 0.001 0.000 0.288 176 V C -0.451 175.451 176.094 -0.320 0.000 1.016 176 V CA -0.519 61.648 62.300 -0.220 0.000 0.840 176 V CB 1.614 33.306 31.823 -0.218 0.000 0.994 176 V HN 0.671 nan 8.190 nan 0.000 0.431 177 L N 6.502 127.519 121.223 -0.344 0.000 2.287 177 L HA 0.603 4.943 4.340 0.001 0.000 0.287 177 L C -1.125 175.476 176.870 -0.447 0.000 1.022 177 L CA -0.065 54.621 54.840 -0.256 0.000 0.814 177 L CB 0.947 42.970 42.059 -0.061 0.000 1.217 177 L HN 0.530 nan 8.230 nan 0.000 0.420 178 Y N 4.406 124.681 120.300 -0.042 0.000 2.335 178 Y HA 0.527 5.078 4.550 0.001 0.000 0.339 178 Y C -0.060 175.692 175.900 -0.248 0.000 0.987 178 Y CA -0.743 57.255 58.100 -0.170 0.000 1.140 178 Y CB 1.558 39.952 38.460 -0.109 0.000 1.173 178 Y HN 0.249 nan 8.280 nan 0.000 0.486 179 V N 5.256 125.024 119.914 -0.243 0.000 2.347 179 V HA 0.282 4.402 4.120 0.001 0.000 0.280 179 V C -0.825 174.969 176.094 -0.500 0.000 1.021 179 V CA -1.113 61.032 62.300 -0.259 0.000 0.847 179 V CB 0.108 31.844 31.823 -0.146 0.000 0.990 179 V HN 0.568 nan 8.190 nan 0.000 0.444 180 Y N 3.882 123.881 120.300 -0.503 0.000 2.330 180 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 180 Y C 0.282 175.944 175.900 -0.396 0.000 1.036 180 Y CA -0.751 56.978 58.100 -0.618 0.000 1.125 180 Y CB 1.527 39.176 38.460 -1.351 0.000 1.194 180 Y HN 0.749 nan 8.280 nan 0.000 0.469 181 D N 2.098 122.488 120.400 -0.016 0.000 2.645 181 D HA 0.352 4.992 4.640 0.001 0.000 0.228 181 D C -1.893 174.559 176.300 0.254 0.000 1.148 181 D CA -0.741 53.343 54.000 0.140 0.000 0.860 181 D CB 2.280 43.120 40.800 0.067 0.000 1.548 181 D HN 0.386 nan 8.370 nan 0.000 0.460 182 L N 0.966 122.371 121.223 0.304 0.000 2.294 182 L HA 0.531 4.871 4.340 0.001 0.000 0.283 182 L C -0.791 176.134 176.870 0.092 0.000 1.015 182 L CA -0.118 54.839 54.840 0.195 0.000 0.831 182 L CB 0.570 42.659 42.059 0.050 0.000 1.217 182 L HN 0.448 nan 8.230 nan 0.000 0.420 183 R N 4.226 124.770 120.500 0.073 0.000 2.575 183 R HA 0.417 4.757 4.340 0.001 0.000 0.293 183 R C -0.943 175.378 176.300 0.035 0.000 0.983 183 R CA -0.780 55.348 56.100 0.046 0.000 0.887 183 R CB 1.560 31.886 30.300 0.044 0.000 1.184 183 R HN 0.666 nan 8.270 nan 0.000 0.445 184 D N 1.855 122.270 120.400 0.025 0.000 2.708 184 D HA -0.193 4.447 4.640 0.001 0.000 0.236 184 D C 0.851 177.162 176.300 0.018 0.000 1.146 184 D CA 1.741 55.753 54.000 0.019 0.000 0.662 184 D CB -0.908 39.904 40.800 0.020 0.000 1.059 184 D HN 1.112 nan 8.370 nan 0.000 0.428 185 G N -0.171 108.637 108.800 0.012 0.000 2.184 185 G HA2 -0.378 3.583 3.960 0.001 0.000 0.264 185 G HA3 -0.378 3.583 3.960 0.001 0.000 0.264 185 G C 0.307 175.224 174.900 0.028 0.000 0.975 185 G CA 0.892 45.998 45.100 0.009 0.000 0.642 185 G HN 0.608 nan 8.290 nan 0.000 0.536 186 K N 0.962 121.389 120.400 0.044 0.000 2.292 186 K HA 0.535 4.856 4.320 0.001 0.000 0.257 186 K C -0.425 176.239 176.600 0.106 0.000 0.940 186 K CA -0.404 55.922 56.287 0.066 0.000 0.811 186 K CB 0.963 33.494 32.500 0.051 0.000 1.120 186 K HN 0.024 nan 8.250 nan 0.000 0.428 187 T N 3.841 118.486 114.554 0.153 0.000 2.761 187 T HA 0.196 4.547 4.350 0.001 0.000 0.296 187 T C -0.283 174.508 174.700 0.153 0.000 0.934 187 T CA -0.439 61.801 62.100 0.234 0.000 1.091 187 T CB 0.163 69.235 68.868 0.340 0.000 0.896 187 T HN 0.485 nan 8.240 nan 0.000 0.515 188 N N 2.131 120.897 118.700 0.110 0.000 2.456 188 N HA 0.533 5.273 4.740 0.001 0.000 0.296 188 N C -0.824 174.633 175.510 -0.088 0.000 1.102 188 N CA -0.523 52.540 53.050 0.022 0.000 0.924 188 N CB 2.080 40.570 38.487 0.004 0.000 1.186 188 N HN 0.249 nan 8.380 nan 0.000 0.492 189 V N 0.186 119.996 119.914 -0.173 0.000 2.555 189 V HA 0.736 4.856 4.120 0.001 0.000 0.302 189 V C -0.144 175.821 176.094 -0.216 0.000 1.038 189 V CA -0.994 61.070 62.300 -0.392 0.000 0.887 189 V CB 1.360 32.918 31.823 -0.442 0.000 0.991 189 V HN 0.795 nan 8.190 nan 0.000 0.434 190 A N 5.727 128.412 122.820 -0.224 0.000 2.343 190 A HA 0.864 5.185 4.320 0.001 0.000 0.316 190 A C -0.563 176.943 177.584 -0.130 0.000 1.104 190 A CA -0.572 51.387 52.037 -0.130 0.000 0.768 190 A CB 1.628 20.566 19.000 -0.103 0.000 1.213 190 A HN 0.800 nan 8.150 nan 0.000 0.456 191 M N 2.287 121.821 119.600 -0.110 0.000 2.336 191 M HA 0.581 5.061 4.480 0.001 0.000 0.342 191 M C -1.083 175.091 176.300 -0.210 0.000 1.128 191 M CA 0.028 55.199 55.300 -0.215 0.000 1.016 191 M CB 1.265 33.759 32.600 -0.177 0.000 1.665 191 M HN 0.576 nan 8.290 nan 0.000 0.445 192 S N 3.514 119.069 115.700 -0.243 0.000 2.536 192 S HA 0.549 5.019 4.470 0.001 0.000 0.287 192 S C -1.196 173.194 174.600 -0.350 0.000 1.101 192 S CA -0.740 57.300 58.200 -0.266 0.000 0.950 192 S CB 2.288 65.436 63.200 -0.086 0.000 1.056 192 S HN 0.719 nan 8.310 nan 0.000 0.481 193 E N 1.367 121.217 120.200 -0.584 0.000 2.248 193 E HA 0.631 4.981 4.350 0.001 0.000 0.267 193 E C -1.791 174.364 176.600 -0.740 0.000 0.877 193 E CA -0.483 55.653 56.400 -0.440 0.000 0.759 193 E CB 1.172 30.700 29.700 -0.287 0.000 1.182 193 E HN 0.476 nan 8.360 nan 0.000 0.418 194 F N 0.787 120.676 119.950 -0.103 0.000 2.601 194 F HA 0.441 4.969 4.527 0.001 0.000 0.309 194 F C -0.094 175.682 175.800 -0.039 0.000 1.089 194 F CA -0.555 57.401 58.000 -0.074 0.000 0.940 194 F CB 2.295 41.228 39.000 -0.112 0.000 1.273 194 F HN 0.396 nan 8.300 nan 0.000 0.450 195 S N 1.164 116.974 115.700 0.184 0.000 2.570 195 S HA 0.906 5.377 4.470 0.001 0.000 0.270 195 S C -1.293 173.405 174.600 0.164 0.000 1.149 195 S CA -0.991 57.309 58.200 0.167 0.000 0.837 195 S CB 2.578 65.842 63.200 0.107 0.000 1.124 195 S HN 0.828 nan 8.310 nan 0.000 0.465 196 K N 0.000 120.505 120.400 0.174 0.000 2.780 196 K HA 0.000 4.320 4.320 0.001 0.000 0.191 196 K CA 0.000 56.355 56.287 0.113 0.000 0.838 196 K CB 0.000 32.545 32.500 0.075 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543