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 3gfs_1_L DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.291 176.300 -0.015 0.000 1.140 3 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 3 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 4 L N 4.317 125.525 121.223 -0.026 0.000 2.362 4 L HA 0.858 5.198 4.340 0.000 0.000 0.275 4 L C -1.853 174.997 176.870 -0.033 0.000 0.998 4 L CA -0.425 54.393 54.840 -0.035 0.000 0.820 4 L CB 2.175 44.203 42.059 -0.052 0.000 1.270 4 L HN 0.522 nan 8.230 nan 0.000 0.415 5 V N 6.348 126.242 119.914 -0.034 0.000 2.459 5 V HA 0.521 4.641 4.120 0.000 0.000 0.295 5 V C -0.100 175.970 176.094 -0.039 0.000 1.029 5 V CA -0.363 61.919 62.300 -0.030 0.000 0.874 5 V CB 1.680 33.492 31.823 -0.017 0.000 0.985 5 V HN 0.625 nan 8.190 nan 0.000 0.438 6 I N 4.058 124.608 120.570 -0.032 0.000 2.410 6 I HA 0.344 4.515 4.170 0.000 0.000 0.286 6 I C -0.286 175.814 176.117 -0.029 0.000 1.009 6 I CA -0.559 60.717 61.300 -0.040 0.000 1.111 6 I CB 1.780 39.764 38.000 -0.028 0.000 1.262 6 I HN 0.575 nan 8.210 nan 0.000 0.443 7 N N 4.524 123.209 118.700 -0.026 0.000 2.411 7 N HA 0.202 4.942 4.740 0.000 0.000 0.259 7 N C 0.958 176.457 175.510 -0.018 0.000 1.103 7 N CA -0.016 53.024 53.050 -0.017 0.000 0.954 7 N CB 1.583 40.068 38.487 -0.003 0.000 1.085 7 N HN 0.724 nan 8.380 nan 0.000 0.485 8 G N 1.882 110.658 108.800 -0.040 0.000 2.712 8 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 8 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 8 G C 0.536 175.395 174.900 -0.067 0.000 1.142 8 G CA 0.178 45.247 45.100 -0.052 0.000 0.789 8 G HN 0.566 nan 8.290 nan 0.000 0.535 9 T N 1.518 116.032 114.554 -0.067 0.000 2.794 9 T HA 0.414 4.764 4.350 0.000 0.000 0.296 9 T C -1.453 173.260 174.700 0.021 0.000 0.949 9 T CA -1.513 60.556 62.100 -0.052 0.000 1.101 9 T CB 1.811 70.645 68.868 -0.057 0.000 0.905 9 T HN -0.068 nan 8.240 nan 0.000 0.516 10 P HA 0.123 nan 4.420 nan 0.000 0.240 10 P C 0.005 177.334 177.300 0.048 0.000 1.190 10 P CA 0.255 63.405 63.100 0.082 0.000 0.781 10 P CB 0.228 32.000 31.700 0.119 0.000 0.931 11 R N 0.902 121.402 120.500 -0.000 0.000 2.248 11 R HA 0.192 4.532 4.340 0.000 0.000 0.328 11 R C 1.010 177.236 176.300 -0.124 0.000 1.067 11 R CA -0.153 55.858 56.100 -0.148 0.000 0.924 11 R CB 0.543 30.615 30.300 -0.380 0.000 1.013 11 R HN 0.115 nan 8.270 nan 0.000 0.454 12 K N 1.659 122.063 120.400 0.006 0.000 2.280 12 K HA -0.128 4.192 4.320 0.000 0.000 0.202 12 K C 1.103 177.770 176.600 0.111 0.000 1.047 12 K CA 1.092 57.431 56.287 0.087 0.000 0.942 12 K CB 0.035 32.621 32.500 0.143 0.000 0.739 12 K HN 0.670 nan 8.250 nan 0.000 0.457 13 H N -1.320 117.775 119.070 0.042 0.000 2.505 13 H HA 0.256 4.812 4.556 -0.000 0.000 0.286 13 H C 0.396 175.750 175.328 0.042 0.000 1.072 13 H CA -0.380 55.690 56.048 0.036 0.000 1.141 13 H CB -0.359 29.420 29.762 0.029 0.000 1.550 13 H HN -0.013 nan 8.280 nan 0.000 0.547 14 G N 1.123 109.824 108.800 -0.164 0.000 2.467 14 G HA2 0.129 4.089 3.960 0.000 0.000 0.257 14 G HA3 0.129 4.089 3.960 0.000 0.000 0.257 14 G C 0.751 175.641 174.900 -0.016 0.000 1.227 14 G CA -0.702 44.337 45.100 -0.102 0.000 0.835 14 G HN 0.274 nan 8.290 nan 0.000 0.556 15 R N 0.397 120.897 120.500 0.000 0.000 2.096 15 R HA -0.088 4.252 4.340 0.000 0.000 0.235 15 R C 2.705 179.007 176.300 0.004 0.000 1.127 15 R CA 1.737 57.844 56.100 0.011 0.000 0.968 15 R CB -0.377 29.933 30.300 0.016 0.000 0.861 15 R HN 0.571 nan 8.270 nan 0.000 0.440 16 T N 0.637 115.183 114.554 -0.013 0.000 2.833 16 T HA -0.168 4.183 4.350 0.000 0.000 0.269 16 T C 1.720 176.419 174.700 -0.002 0.000 1.054 16 T CA 1.181 63.269 62.100 -0.020 0.000 1.135 16 T CB -0.171 68.663 68.868 -0.057 0.000 0.869 16 T HN 0.299 nan 8.240 nan 0.000 0.466 17 R N 0.571 121.072 120.500 0.002 0.000 2.096 17 R HA -0.022 4.318 4.340 0.000 0.000 0.235 17 R C 2.294 178.614 176.300 0.034 0.000 1.127 17 R CA 1.234 57.344 56.100 0.017 0.000 0.968 17 R CB -0.376 29.936 30.300 0.019 0.000 0.861 17 R HN 0.406 nan 8.270 nan 0.000 0.440 18 I N 0.329 120.920 120.570 0.036 0.000 2.202 18 I HA -0.209 3.961 4.170 0.000 0.000 0.242 18 I C 2.546 178.706 176.117 0.073 0.000 1.091 18 I CA 1.202 62.532 61.300 0.050 0.000 1.368 18 I CB -0.407 37.614 38.000 0.035 0.000 1.058 18 I HN 0.266 nan 8.210 nan 0.000 0.410 19 A N 0.823 123.676 122.820 0.055 0.000 1.902 19 A HA -0.144 4.176 4.320 0.000 0.000 0.217 19 A C 2.540 180.198 177.584 0.123 0.000 1.181 19 A CA 1.834 53.919 52.037 0.079 0.000 0.623 19 A CB -0.781 18.241 19.000 0.036 0.000 0.818 19 A HN 0.431 nan 8.150 nan 0.000 0.443 20 A N -0.555 122.308 122.820 0.072 0.000 1.902 20 A HA -0.060 4.260 4.320 0.000 0.000 0.217 20 A C 2.442 180.065 177.584 0.066 0.000 1.181 20 A CA 2.041 54.111 52.037 0.056 0.000 0.623 20 A CB -0.872 18.141 19.000 0.023 0.000 0.818 20 A HN 0.450 nan 8.150 nan 0.000 0.443 21 S N -1.614 114.128 115.700 0.071 0.000 2.382 21 S HA -0.168 4.302 4.470 0.000 0.000 0.228 21 S C 1.817 176.459 174.600 0.071 0.000 1.027 21 S CA 1.459 59.693 58.200 0.057 0.000 0.991 21 S CB -0.568 62.666 63.200 0.056 0.000 0.823 21 S HN 0.720 nan 8.310 nan 0.000 0.469 22 Y N 2.137 122.440 120.300 0.005 0.000 2.181 22 Y HA -0.098 4.453 4.550 0.001 0.000 0.288 22 Y C 1.826 177.745 175.900 0.030 0.000 1.146 22 Y CA 1.267 59.371 58.100 0.007 0.000 1.164 22 Y CB -0.371 38.099 38.460 0.015 0.000 0.982 22 Y HN 0.181 nan 8.280 nan 0.000 0.515 23 I N 0.164 120.756 120.570 0.037 0.000 2.252 23 I HA -0.262 3.908 4.170 0.000 0.000 0.245 23 I C 2.701 178.831 176.117 0.021 0.000 1.102 23 I CA 1.117 62.436 61.300 0.032 0.000 1.385 23 I CB -0.810 37.259 38.000 0.115 0.000 1.064 23 I HN 0.340 nan 8.210 nan 0.000 0.414 24 A N 0.880 123.694 122.820 -0.009 0.000 1.902 24 A HA -0.150 4.170 4.320 0.000 0.000 0.217 24 A C 2.536 180.057 177.584 -0.104 0.000 1.181 24 A CA 1.919 53.942 52.037 -0.023 0.000 0.623 24 A CB -0.795 18.193 19.000 -0.020 0.000 0.818 24 A HN 0.430 nan 8.150 nan 0.000 0.443 25 A N -0.755 121.962 122.820 -0.172 0.000 1.898 25 A HA 0.037 4.357 4.320 0.000 0.000 0.216 25 A C 2.124 179.412 177.584 -0.494 0.000 1.181 25 A CA 1.645 53.508 52.037 -0.291 0.000 0.620 25 A CB -0.577 18.300 19.000 -0.206 0.000 0.819 25 A HN 0.600 nan 8.150 nan 0.000 0.442 26 L N -1.642 119.298 121.223 -0.472 0.000 2.027 26 L HA -0.066 4.275 4.340 0.000 0.000 0.206 26 L C 1.619 178.176 176.870 -0.521 0.000 1.074 26 L CA 1.809 56.295 54.840 -0.589 0.000 0.745 26 L CB -0.606 40.953 42.059 -0.833 0.000 0.898 26 L HN 0.478 nan 8.230 nan 0.000 0.433 27 Y N -1.183 119.015 120.300 -0.170 0.000 2.571 27 Y HA 0.212 4.762 4.550 0.000 0.000 0.275 27 Y C 0.164 176.128 175.900 0.107 0.000 1.179 27 Y CA -0.475 57.633 58.100 0.013 0.000 1.242 27 Y CB -0.747 37.701 38.460 -0.021 0.000 1.126 27 Y HN 0.297 nan 8.280 nan 0.000 0.524 28 H N -0.428 118.655 119.070 0.020 0.000 2.527 28 H HA -0.182 4.374 4.556 0.001 0.000 0.321 28 H C 0.638 175.981 175.328 0.026 0.000 1.092 28 H CA 0.581 56.634 56.048 0.007 0.000 1.118 28 H CB -1.692 28.066 29.762 -0.006 0.000 1.536 28 H HN 0.416 nan 8.280 nan 0.000 0.407 29 T N -3.900 110.707 114.554 0.089 0.000 2.910 29 T HA 0.404 4.754 4.350 0.000 0.000 0.279 29 T C 0.417 175.131 174.700 0.022 0.000 0.989 29 T CA -0.947 61.187 62.100 0.057 0.000 0.968 29 T CB 2.480 71.371 68.868 0.039 0.000 1.135 29 T HN 0.218 nan 8.240 nan 0.000 0.562 30 D N -0.366 120.036 120.400 0.004 0.000 2.344 30 D HA 0.429 5.069 4.640 0.000 0.000 0.244 30 D C -1.004 175.278 176.300 -0.030 0.000 1.134 30 D CA -0.465 53.526 54.000 -0.016 0.000 0.930 30 D CB 0.802 41.584 40.800 -0.030 0.000 1.175 30 D HN 0.515 nan 8.370 nan 0.000 0.437 31 L N 3.422 124.621 121.223 -0.041 0.000 2.476 31 L HA 0.481 4.821 4.340 0.000 0.000 0.269 31 L C -1.490 175.330 176.870 -0.085 0.000 0.965 31 L CA -0.384 54.427 54.840 -0.049 0.000 0.845 31 L CB 1.398 43.442 42.059 -0.024 0.000 1.259 31 L HN 0.410 nan 8.230 nan 0.000 0.403 32 I N 4.375 124.869 120.570 -0.128 0.000 2.328 32 I HA 0.302 4.473 4.170 0.000 0.000 0.287 32 I C -0.758 175.289 176.117 -0.117 0.000 1.012 32 I CA -0.417 60.747 61.300 -0.226 0.000 1.195 32 I CB 1.443 39.208 38.000 -0.391 0.000 1.350 32 I HN 0.555 nan 8.210 nan 0.000 0.464 33 D N 6.944 127.324 120.400 -0.032 0.000 2.443 33 D HA 0.168 4.808 4.640 0.000 0.000 0.221 33 D C 0.680 177.045 176.300 0.109 0.000 1.097 33 D CA -0.468 53.554 54.000 0.036 0.000 0.865 33 D CB 1.363 42.194 40.800 0.052 0.000 1.034 33 D HN 0.262 nan 8.370 nan 0.000 0.511 34 L N 3.041 124.319 121.223 0.091 0.000 2.353 34 L HA -0.120 4.221 4.340 0.000 0.000 0.220 34 L C 2.400 179.347 176.870 0.129 0.000 1.133 34 L CA 1.180 56.109 54.840 0.148 0.000 0.798 34 L CB -0.910 41.213 42.059 0.107 0.000 0.922 34 L HN 0.490 nan 8.230 nan 0.000 0.445 35 S N -0.870 114.886 115.700 0.094 0.000 2.453 35 S HA -0.141 4.329 4.470 0.000 0.000 0.231 35 S C 1.463 176.115 174.600 0.085 0.000 1.005 35 S CA 1.030 59.277 58.200 0.078 0.000 0.949 35 S CB -0.177 63.056 63.200 0.055 0.000 0.774 35 S HN 0.749 nan 8.310 nan 0.000 0.510 36 E N -1.093 119.172 120.200 0.107 0.000 2.536 36 E HA 0.211 4.562 4.350 0.000 0.000 0.220 36 E C 0.159 176.824 176.600 0.110 0.000 0.876 36 E CA -0.573 55.883 56.400 0.092 0.000 1.190 36 E CB -0.438 29.312 29.700 0.083 0.000 1.191 36 E HN 0.444 nan 8.360 nan 0.000 0.557 37 F N 3.361 123.319 119.950 0.013 0.000 2.640 37 F HA 0.251 4.778 4.527 0.000 0.000 0.354 37 F C -0.159 175.646 175.800 0.007 0.000 1.213 37 F CA -0.718 57.285 58.000 0.004 0.000 1.314 37 F CB 0.820 39.821 39.000 0.001 0.000 1.679 37 F HN -0.141 nan 8.300 nan 0.000 0.622 38 V N 6.429 126.294 119.914 -0.082 0.000 2.455 38 V HA 0.316 4.436 4.120 0.000 0.000 0.273 38 V C -0.254 175.766 176.094 -0.124 0.000 1.045 38 V CA -0.344 61.934 62.300 -0.037 0.000 0.976 38 V CB 0.639 32.454 31.823 -0.012 0.000 0.993 38 V HN 0.478 nan 8.190 nan 0.000 0.475 39 L N 8.707 129.914 121.223 -0.025 0.000 2.352 39 L HA 0.622 4.963 4.340 0.000 0.000 0.269 39 L C -1.784 175.118 176.870 0.055 0.000 1.034 39 L CA -1.835 52.975 54.840 -0.051 0.000 0.806 39 L CB 1.695 43.746 42.059 -0.014 0.000 1.244 39 L HN 0.529 nan 8.230 nan 0.000 0.447 40 P HA 0.101 nan 4.420 nan 0.000 0.274 40 P C -0.750 176.736 177.300 0.311 0.000 1.237 40 P CA -0.389 62.803 63.100 0.153 0.000 0.793 40 P CB 0.852 32.632 31.700 0.135 0.000 0.977 41 V N 2.887 122.934 119.914 0.223 0.000 2.529 41 V HA -0.058 4.062 4.120 0.000 0.000 0.292 41 V C 0.916 177.141 176.094 0.220 0.000 1.028 41 V CA -0.105 62.326 62.300 0.219 0.000 1.074 41 V CB -1.012 30.884 31.823 0.121 0.000 0.958 41 V HN 0.456 nan 8.190 nan 0.000 0.481 42 F N 6.450 126.377 119.950 -0.038 0.000 2.635 42 F HA 0.021 4.548 4.527 0.000 0.000 0.379 42 F C 1.123 176.839 175.800 -0.140 0.000 1.094 42 F CA 0.503 58.287 58.000 -0.360 0.000 1.300 42 F CB 0.431 39.000 39.000 -0.719 0.000 1.035 42 F HN 0.757 nan 8.300 nan 0.000 0.581 43 N N 2.567 120.738 118.700 -0.882 0.000 2.082 43 N HA 0.197 4.937 4.740 0.000 0.000 0.228 43 N C 0.903 175.933 175.510 -0.801 0.000 1.341 43 N CA 0.261 52.930 53.050 -0.635 0.000 0.873 43 N CB 0.446 38.774 38.487 -0.264 0.000 1.137 43 N HN 0.935 nan 8.380 nan 0.000 0.505 44 G N 0.011 107.923 108.800 -1.481 0.000 2.212 44 G HA2 -0.306 3.654 3.960 0.000 0.000 0.266 44 G HA3 -0.306 3.654 3.960 0.000 0.000 0.266 44 G C -0.399 174.328 174.900 -0.288 0.000 0.978 44 G CA 0.434 45.065 45.100 -0.781 0.000 0.632 44 G HN 0.400 nan 8.290 nan 0.000 0.537 45 E N 0.244 120.295 120.200 -0.249 0.000 2.384 45 E HA 0.475 4.825 4.350 0.000 0.000 0.266 45 E C 1.519 178.105 176.600 -0.022 0.000 1.012 45 E CA 0.346 56.688 56.400 -0.098 0.000 0.901 45 E CB 0.949 30.603 29.700 -0.076 0.000 0.967 45 E HN 0.501 nan 8.360 nan 0.000 0.435 46 A N 4.096 126.918 122.820 0.003 0.000 1.972 46 A HA -0.216 4.104 4.320 0.000 0.000 0.219 46 A C 1.737 179.348 177.584 0.045 0.000 1.169 46 A CA 1.409 53.467 52.037 0.035 0.000 0.635 46 A CB -0.312 18.705 19.000 0.027 0.000 0.810 46 A HN 0.637 nan 8.150 nan 0.000 0.446 47 E N 0.229 120.446 120.200 0.029 0.000 2.204 47 E HA -0.250 4.100 4.350 0.000 0.000 0.194 47 E C 1.734 178.364 176.600 0.049 0.000 0.989 47 E CA 1.212 57.630 56.400 0.030 0.000 0.824 47 E CB -0.679 29.030 29.700 0.015 0.000 0.756 47 E HN 0.783 nan 8.360 nan 0.000 0.477 48 Q N 0.666 120.511 119.800 0.075 0.000 2.181 48 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 48 Q C 2.164 178.251 176.000 0.145 0.000 0.980 48 Q CA 1.526 57.411 55.803 0.136 0.000 0.862 48 Q CB -0.136 28.754 28.738 0.253 0.000 0.905 48 Q HN 0.213 nan 8.270 nan 0.000 0.429 49 S N 0.057 115.847 115.700 0.150 0.000 2.515 49 S HA -0.096 4.375 4.470 0.000 0.000 0.231 49 S C 1.184 175.829 174.600 0.076 0.000 0.987 49 S CA 0.666 58.951 58.200 0.142 0.000 0.936 49 S CB 0.077 63.362 63.200 0.142 0.000 0.766 49 S HN 0.321 nan 8.310 nan 0.000 0.528 50 E N 0.002 120.234 120.200 0.052 0.000 2.474 50 E HA 0.118 4.468 4.350 0.000 0.000 0.194 50 E C -0.578 176.028 176.600 0.011 0.000 1.041 50 E CA -0.275 56.142 56.400 0.029 0.000 0.874 50 E CB 0.212 29.926 29.700 0.023 0.000 0.914 50 E HN 0.289 nan 8.360 nan 0.000 0.498 51 L N 1.263 122.488 121.223 0.002 0.000 2.490 51 L HA -0.050 4.291 4.340 0.000 0.000 0.274 51 L C 1.289 178.136 176.870 -0.038 0.000 1.201 51 L CA 0.685 55.508 54.840 -0.030 0.000 0.869 51 L CB 0.359 42.382 42.059 -0.059 0.000 1.123 51 L HN 0.121 nan 8.230 nan 0.000 0.484 52 L N 2.610 123.809 121.223 -0.040 0.000 2.083 52 L HA -0.177 4.163 4.340 0.000 0.000 0.209 52 L C 2.214 179.064 176.870 -0.033 0.000 1.083 52 L CA 1.011 55.834 54.840 -0.028 0.000 0.752 52 L CB -0.377 41.666 42.059 -0.026 0.000 0.899 52 L HN 0.677 nan 8.230 nan 0.000 0.433 53 K N -0.103 120.239 120.400 -0.097 0.000 2.032 53 K HA -0.136 4.184 4.320 0.000 0.000 0.209 53 K C 2.097 178.684 176.600 -0.021 0.000 1.048 53 K CA 1.246 57.447 56.287 -0.143 0.000 0.927 53 K CB -0.654 31.627 32.500 -0.364 0.000 0.712 53 K HN 0.171 nan 8.250 nan 0.000 0.441 54 V N 1.982 121.824 119.914 -0.120 0.000 2.295 54 V HA -0.254 3.866 4.120 0.000 0.000 0.246 54 V C 2.518 178.609 176.094 -0.004 0.000 1.049 54 V CA 1.681 63.904 62.300 -0.128 0.000 1.024 54 V CB -0.525 31.183 31.823 -0.192 0.000 0.648 54 V HN 0.377 nan 8.190 nan 0.000 0.447 55 Q N -0.395 119.409 119.800 0.006 0.000 2.135 55 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 55 Q C 2.355 178.376 176.000 0.034 0.000 0.981 55 Q CA 1.987 57.804 55.803 0.023 0.000 0.856 55 Q CB -0.192 28.556 28.738 0.017 0.000 0.902 55 Q HN 0.751 nan 8.270 nan 0.000 0.425 56 E N 0.578 120.816 120.200 0.063 0.000 2.072 56 E HA -0.209 4.141 4.350 0.000 0.000 0.191 56 E C 2.005 178.647 176.600 0.070 0.000 0.985 56 E CA 0.659 57.113 56.400 0.090 0.000 0.801 56 E CB 0.005 29.809 29.700 0.172 0.000 0.750 56 E HN 0.207 nan 8.360 nan 0.000 0.452 57 L N 1.537 122.830 121.223 0.117 0.000 2.012 57 L HA -0.189 4.151 4.340 0.000 0.000 0.210 57 L C 2.004 178.858 176.870 -0.027 0.000 1.073 57 L CA 1.934 56.786 54.840 0.020 0.000 0.748 57 L CB -0.326 41.793 42.059 0.099 0.000 0.891 57 L HN -0.012 nan 8.230 nan 0.000 0.431 58 K N -0.821 119.580 120.400 0.001 0.000 2.026 58 K HA -0.225 4.095 4.320 0.000 0.000 0.208 58 K C 2.130 178.694 176.600 -0.059 0.000 1.048 58 K CA 1.692 57.964 56.287 -0.025 0.000 0.929 58 K CB -0.440 32.066 32.500 0.011 0.000 0.713 58 K HN 0.490 nan 8.250 nan 0.000 0.439 59 Q N 1.548 121.328 119.800 -0.034 0.000 2.167 59 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 59 Q C 1.805 177.770 176.000 -0.058 0.000 0.970 59 Q CA 1.440 57.220 55.803 -0.039 0.000 0.855 59 Q CB 0.101 28.830 28.738 -0.016 0.000 0.911 59 Q HN 0.271 nan 8.270 nan 0.000 0.438 60 R N -0.461 119.998 120.500 -0.068 0.000 2.193 60 R HA 0.021 4.361 4.340 0.000 0.000 0.213 60 R C 2.318 178.547 176.300 -0.118 0.000 1.055 60 R CA 0.794 56.842 56.100 -0.086 0.000 0.995 60 R CB 0.209 30.448 30.300 -0.100 0.000 0.893 60 R HN 0.092 nan 8.270 nan 0.000 0.459 61 V N 0.574 120.394 119.914 -0.156 0.000 2.446 61 V HA -0.185 3.935 4.120 0.000 0.000 0.244 61 V C 2.557 178.503 176.094 -0.247 0.000 1.039 61 V CA 2.191 64.346 62.300 -0.241 0.000 1.045 61 V CB -0.267 31.332 31.823 -0.373 0.000 0.681 61 V HN 0.503 nan 8.190 nan 0.000 0.459 62 T N -1.174 113.263 114.554 -0.196 0.000 2.821 62 T HA -0.275 4.075 4.350 0.000 0.000 0.267 62 T C 1.871 176.512 174.700 -0.099 0.000 1.046 62 T CA 1.828 63.838 62.100 -0.150 0.000 1.139 62 T CB -0.308 68.497 68.868 -0.104 0.000 0.871 62 T HN 0.468 nan 8.240 nan 0.000 0.454 63 K N 1.810 122.160 120.400 -0.083 0.000 2.148 63 K HA 0.212 4.533 4.320 0.000 0.000 0.204 63 K C 1.126 177.695 176.600 -0.051 0.000 1.050 63 K CA 0.631 56.885 56.287 -0.055 0.000 0.942 63 K CB -0.561 31.912 32.500 -0.046 0.000 0.724 63 K HN 0.487 nan 8.250 nan 0.000 0.446 64 A N 2.541 125.321 122.820 -0.067 0.000 2.540 64 A HA -0.028 4.292 4.320 0.000 0.000 0.239 64 A C 0.386 177.949 177.584 -0.034 0.000 1.061 64 A CA 0.266 52.273 52.037 -0.051 0.000 0.758 64 A CB 0.182 19.144 19.000 -0.064 0.000 0.991 64 A HN 0.596 nan 8.150 nan 0.000 0.502 65 D N 0.649 121.040 120.400 -0.015 0.000 2.333 65 D HA 0.366 5.006 4.640 0.000 0.000 0.208 65 D C 0.357 176.665 176.300 0.013 0.000 0.984 65 D CA 0.975 54.976 54.000 0.001 0.000 0.873 65 D CB 0.003 40.806 40.800 0.006 0.000 0.935 65 D HN 0.823 nan 8.370 nan 0.000 0.521 66 A N -0.318 122.504 122.820 0.004 0.000 2.605 66 A HA 0.633 4.953 4.320 0.000 0.000 0.294 66 A C -1.679 175.902 177.584 -0.004 0.000 1.062 66 A CA -0.838 51.205 52.037 0.010 0.000 0.682 66 A CB 1.047 20.051 19.000 0.007 0.000 1.278 66 A HN 0.099 nan 8.150 nan 0.000 0.410 67 I N 1.403 121.977 120.570 0.008 0.000 2.499 67 I HA 0.384 4.554 4.170 0.000 0.000 0.288 67 I C -0.836 175.276 176.117 -0.008 0.000 1.048 67 I CA -1.008 60.297 61.300 0.009 0.000 1.062 67 I CB 2.197 40.234 38.000 0.061 0.000 1.238 67 I HN 0.333 nan 8.210 nan 0.000 0.426 68 V N 6.838 126.736 119.914 -0.027 0.000 2.334 68 V HA 0.210 4.330 4.120 0.000 0.000 0.267 68 V C -0.139 175.941 176.094 -0.024 0.000 1.040 68 V CA -0.450 61.827 62.300 -0.039 0.000 0.866 68 V CB 1.199 32.989 31.823 -0.055 0.000 1.019 68 V HN 0.383 nan 8.190 nan 0.000 0.468 69 L N 7.494 128.702 121.223 -0.024 0.000 2.259 69 L HA 0.549 4.889 4.340 0.000 0.000 0.288 69 L C -0.508 176.338 176.870 -0.040 0.000 1.051 69 L CA 0.229 55.056 54.840 -0.023 0.000 0.824 69 L CB 0.764 42.809 42.059 -0.023 0.000 1.206 69 L HN 0.449 nan 8.230 nan 0.000 0.429 70 L N 4.108 125.308 121.223 -0.038 0.000 2.334 70 L HA 0.767 5.107 4.340 0.000 0.000 0.275 70 L C 0.146 176.975 176.870 -0.068 0.000 1.036 70 L CA 0.020 54.831 54.840 -0.048 0.000 0.807 70 L CB 1.804 43.843 42.059 -0.033 0.000 1.231 70 L HN 0.622 nan 8.230 nan 0.000 0.438 71 S N 2.219 117.864 115.700 -0.092 0.000 2.535 71 S HA 0.695 5.165 4.470 0.000 0.000 0.272 71 S C -2.949 171.540 174.600 -0.184 0.000 1.149 71 S CA -1.078 57.037 58.200 -0.142 0.000 0.888 71 S CB 1.982 65.099 63.200 -0.139 0.000 1.110 71 S HN 0.304 nan 8.310 nan 0.000 0.463 72 P HA 0.230 nan 4.420 nan 0.000 0.274 72 P C -1.055 176.019 177.300 -0.376 0.000 1.237 72 P CA -0.235 62.658 63.100 -0.346 0.000 0.793 72 P CB 0.376 31.738 31.700 -0.564 0.000 0.977 73 E N 1.760 121.841 120.200 -0.199 0.000 2.044 73 E HA 0.160 4.510 4.350 0.000 0.000 0.282 73 E C -1.091 175.521 176.600 0.020 0.000 1.031 73 E CA -0.403 55.935 56.400 -0.103 0.000 0.824 73 E CB -0.105 29.577 29.700 -0.029 0.000 1.076 73 E HN 0.402 nan 8.360 nan 0.000 0.395 74 Y N 3.934 124.179 120.300 -0.092 0.000 2.353 74 Y HA 0.160 4.711 4.550 0.001 0.000 0.340 74 Y C 0.032 175.853 175.900 -0.131 0.000 0.972 74 Y CA -1.445 56.533 58.100 -0.204 0.000 1.157 74 Y CB 0.867 39.223 38.460 -0.173 0.000 1.157 74 Y HN 0.646 nan 8.280 nan 0.000 0.495 75 H N 1.343 120.505 119.070 0.153 0.000 2.692 75 H HA -0.187 4.368 4.556 -0.001 0.000 0.316 75 H C 0.510 175.874 175.328 0.059 0.000 1.176 75 H CA 0.602 56.696 56.048 0.078 0.000 1.142 75 H CB -1.736 28.061 29.762 0.059 0.000 1.475 75 H HN 0.843 nan 8.280 nan 0.000 0.423 76 S N -2.393 113.381 115.700 0.124 0.000 3.698 76 S HA -0.089 4.381 4.470 0.000 0.000 0.338 76 S C 1.022 175.655 174.600 0.055 0.000 1.089 76 S CA 1.131 59.374 58.200 0.073 0.000 0.991 76 S CB -1.063 62.176 63.200 0.066 0.000 0.909 76 S HN 1.345 nan 8.310 nan 0.000 0.485 77 G N 0.057 108.888 108.800 0.052 0.000 2.559 77 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 77 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 77 G C -0.503 174.390 174.900 -0.013 0.000 1.424 77 G CA -0.490 44.623 45.100 0.023 0.000 0.786 77 G HN 0.609 nan 8.290 nan 0.000 0.485 78 M N 0.658 120.234 119.600 -0.040 0.000 2.232 78 M HA 0.539 5.019 4.480 0.000 0.000 0.321 78 M C 0.837 177.093 176.300 -0.072 0.000 1.101 78 M CA -0.176 55.071 55.300 -0.089 0.000 1.181 78 M CB 0.746 33.299 32.600 -0.078 0.000 1.432 78 M HN 0.827 nan 8.290 nan 0.000 0.457 79 S N 1.840 117.436 115.700 -0.173 0.000 2.563 79 S HA 0.205 4.675 4.470 0.000 0.000 0.284 79 S C 1.138 175.777 174.600 0.065 0.000 1.331 79 S CA -0.336 57.824 58.200 -0.066 0.000 1.047 79 S CB 0.633 63.709 63.200 -0.206 0.000 0.859 79 S HN 0.938 nan 8.310 nan 0.000 0.514 80 G N 1.454 110.350 108.800 0.159 0.000 2.432 80 G HA2 0.000 3.961 3.960 0.000 0.000 0.219 80 G HA3 0.000 3.961 3.960 0.000 0.000 0.219 80 G C 1.522 176.486 174.900 0.107 0.000 1.135 80 G CA 0.674 45.846 45.100 0.120 0.000 0.767 80 G HN 1.113 nan 8.290 nan 0.000 0.550 81 A N 0.573 123.466 122.820 0.120 0.000 1.877 81 A HA 0.017 4.337 4.320 0.000 0.000 0.216 81 A C 2.346 179.992 177.584 0.104 0.000 1.186 81 A CA 1.742 53.851 52.037 0.119 0.000 0.620 81 A CB -0.503 18.568 19.000 0.119 0.000 0.822 81 A HN 0.456 nan 8.150 nan 0.000 0.443 82 L N -0.391 120.867 121.223 0.058 0.000 2.046 82 L HA -0.100 4.240 4.340 0.000 0.000 0.208 82 L C 2.234 179.128 176.870 0.040 0.000 1.077 82 L CA 2.713 57.576 54.840 0.039 0.000 0.747 82 L CB -0.637 41.413 42.059 -0.014 0.000 0.896 82 L HN 0.324 nan 8.230 nan 0.000 0.432 83 K N 0.148 120.562 120.400 0.023 0.000 2.057 83 K HA -0.224 4.096 4.320 0.000 0.000 0.207 83 K C 2.070 178.676 176.600 0.010 0.000 1.049 83 K CA 1.794 58.080 56.287 -0.002 0.000 0.931 83 K CB -0.680 31.817 32.500 -0.005 0.000 0.714 83 K HN 0.464 nan 8.250 nan 0.000 0.440 84 N N 0.016 118.753 118.700 0.062 0.000 2.061 84 N HA -0.166 4.574 4.740 0.000 0.000 0.193 84 N C 1.477 177.105 175.510 0.196 0.000 1.030 84 N CA 1.961 55.070 53.050 0.098 0.000 0.856 84 N CB -0.464 38.128 38.487 0.174 0.000 1.023 84 N HN 0.283 nan 8.380 nan 0.000 0.424 85 A N 0.414 123.386 122.820 0.253 0.000 1.902 85 A HA -0.074 4.246 4.320 0.000 0.000 0.217 85 A C 2.301 180.057 177.584 0.287 0.000 1.181 85 A CA 1.237 53.484 52.037 0.350 0.000 0.623 85 A CB -0.856 18.281 19.000 0.228 0.000 0.818 85 A HN 0.390 nan 8.150 nan 0.000 0.443 86 L N -0.529 120.771 121.223 0.129 0.000 2.201 86 L HA -0.141 4.199 4.340 0.000 0.000 0.212 86 L C 1.548 178.399 176.870 -0.031 0.000 1.105 86 L CA 0.959 55.839 54.840 0.067 0.000 0.775 86 L CB -0.581 41.452 42.059 -0.045 0.000 0.913 86 L HN 0.259 nan 8.230 nan 0.000 0.440 87 D N -0.146 120.154 120.400 -0.167 0.000 2.310 87 D HA -0.128 4.512 4.640 0.000 0.000 0.212 87 D C 1.919 177.788 176.300 -0.719 0.000 0.965 87 D CA 1.176 54.863 54.000 -0.522 0.000 0.879 87 D CB -0.035 40.332 40.800 -0.722 0.000 0.921 87 D HN 0.280 nan 8.370 nan 0.000 0.510 88 F N 0.149 119.965 119.950 -0.223 0.000 2.615 88 F HA 0.104 4.631 4.527 0.000 0.000 0.297 88 F C 1.327 177.124 175.800 -0.005 0.000 1.124 88 F CA 0.237 58.204 58.000 -0.055 0.000 1.451 88 F CB 0.212 39.267 39.000 0.093 0.000 1.103 88 F HN -0.166 nan 8.300 nan 0.000 0.569 89 L N -1.344 119.978 121.223 0.165 0.000 2.397 89 L HA 0.570 4.910 4.340 0.000 0.000 0.266 89 L C 0.354 177.305 176.870 0.134 0.000 1.040 89 L CA -0.652 54.301 54.840 0.188 0.000 0.800 89 L CB 1.430 43.689 42.059 0.334 0.000 1.324 89 L HN -0.069 nan 8.230 nan 0.000 0.469 90 S N -2.286 113.526 115.700 0.188 0.000 2.757 90 S HA 0.165 4.635 4.470 0.000 0.000 0.285 90 S C 0.406 175.134 174.600 0.214 0.000 1.196 90 S CA 0.036 58.322 58.200 0.143 0.000 0.856 90 S CB 0.889 64.134 63.200 0.076 0.000 1.212 90 S HN 0.614 nan 8.310 nan 0.000 0.516 91 S N 0.045 115.827 115.700 0.137 0.000 2.474 91 S HA -0.050 4.420 4.470 0.000 0.000 0.235 91 S C 1.229 175.865 174.600 0.059 0.000 0.997 91 S CA 1.113 59.391 58.200 0.131 0.000 0.949 91 S CB -0.859 62.395 63.200 0.089 0.000 0.766 91 S HN 0.682 nan 8.310 nan 0.000 0.517 92 E N 0.953 121.175 120.200 0.038 0.000 2.160 92 E HA -0.198 4.153 4.350 0.000 0.000 0.195 92 E C 2.050 178.628 176.600 -0.037 0.000 0.991 92 E CA 1.497 57.894 56.400 -0.005 0.000 0.810 92 E CB -0.121 29.581 29.700 0.004 0.000 0.742 92 E HN 0.626 nan 8.360 nan 0.000 0.466 93 Q N -1.343 118.426 119.800 -0.052 0.000 2.373 93 Q HA 0.078 4.418 4.340 0.000 0.000 0.210 93 Q C 1.045 176.829 176.000 -0.359 0.000 0.913 93 Q CA 0.640 56.298 55.803 -0.242 0.000 0.911 93 Q CB 0.332 28.841 28.738 -0.383 0.000 1.040 93 Q HN 0.218 nan 8.270 nan 0.000 0.521 94 F N 0.047 119.992 119.950 -0.008 0.000 2.724 94 F HA 0.242 4.769 4.527 0.001 0.000 0.306 94 F C 0.525 176.327 175.800 0.004 0.000 1.100 94 F CA -0.545 57.457 58.000 0.003 0.000 1.255 94 F CB 0.617 39.621 39.000 0.007 0.000 1.072 94 F HN -0.237 nan 8.300 nan 0.000 0.589 95 K N 0.949 121.403 120.400 0.089 0.000 2.437 95 K HA -0.157 4.163 4.320 0.000 0.000 0.277 95 K C -0.386 176.205 176.600 -0.014 0.000 1.073 95 K CA 0.413 56.637 56.287 -0.105 0.000 1.105 95 K CB -0.213 32.079 32.500 -0.346 0.000 0.881 95 K HN 0.212 nan 8.250 nan 0.000 0.475 96 Y N -0.192 120.192 120.300 0.139 0.000 4.798 96 Y HA -0.289 4.261 4.550 0.000 0.000 0.237 96 Y C 0.030 175.993 175.900 0.105 0.000 1.017 96 Y CA 1.087 59.259 58.100 0.119 0.000 2.010 96 Y CB -2.011 36.481 38.460 0.052 0.000 1.582 96 Y HN 0.601 nan 8.280 nan 0.000 0.621 97 K N 2.628 123.171 120.400 0.239 0.000 2.383 97 K HA 0.305 4.626 4.320 0.000 0.000 0.286 97 K C -2.654 174.044 176.600 0.163 0.000 1.051 97 K CA -1.666 54.726 56.287 0.175 0.000 0.974 97 K CB 0.634 33.230 32.500 0.160 0.000 0.968 97 K HN -0.121 nan 8.250 nan 0.000 0.475 98 P HA -0.002 nan 4.420 nan 0.000 0.266 98 P C -1.217 176.107 177.300 0.040 0.000 1.215 98 P CA -0.195 62.955 63.100 0.082 0.000 0.763 98 P CB 0.793 32.553 31.700 0.099 0.000 0.806 99 V N 3.357 123.267 119.914 -0.008 0.000 2.638 99 V HA 0.674 4.794 4.120 0.000 0.000 0.306 99 V C -0.021 176.022 176.094 -0.085 0.000 1.052 99 V CA -0.877 61.413 62.300 -0.016 0.000 0.885 99 V CB 1.984 33.819 31.823 0.020 0.000 0.999 99 V HN 0.556 nan 8.190 nan 0.000 0.424 100 A N 5.679 128.452 122.820 -0.079 0.000 2.317 100 A HA 0.905 5.226 4.320 0.000 0.000 0.327 100 A C -0.836 176.701 177.584 -0.078 0.000 1.178 100 A CA -0.520 51.457 52.037 -0.100 0.000 0.817 100 A CB 0.777 19.716 19.000 -0.102 0.000 1.189 100 A HN 0.802 nan 8.150 nan 0.000 0.489 101 L N 2.437 123.610 121.223 -0.084 0.000 2.317 101 L HA 0.653 4.993 4.340 0.000 0.000 0.281 101 L C -0.604 176.226 176.870 -0.066 0.000 1.024 101 L CA -0.455 54.341 54.840 -0.073 0.000 0.810 101 L CB 1.518 43.531 42.059 -0.077 0.000 1.240 101 L HN 0.705 nan 8.230 nan 0.000 0.427 102 L N 3.021 124.208 121.223 -0.060 0.000 2.470 102 L HA 0.802 5.142 4.340 0.000 0.000 0.268 102 L C -0.969 175.866 176.870 -0.058 0.000 0.964 102 L CA -0.225 54.582 54.840 -0.056 0.000 0.839 102 L CB 1.822 43.853 42.059 -0.045 0.000 1.276 102 L HN 0.734 nan 8.230 nan 0.000 0.403 103 A N 4.524 127.310 122.820 -0.057 0.000 2.342 103 A HA 0.793 5.113 4.320 0.000 0.000 0.323 103 A C -1.237 176.319 177.584 -0.047 0.000 1.125 103 A CA -0.511 51.489 52.037 -0.061 0.000 0.785 103 A CB 1.862 20.828 19.000 -0.058 0.000 1.221 103 A HN 0.416 nan 8.150 nan 0.000 0.463 104 V N 1.962 121.844 119.914 -0.053 0.000 2.328 104 V HA 0.637 4.758 4.120 0.000 0.000 0.278 104 V C 0.499 176.579 176.094 -0.023 0.000 1.021 104 V CA -0.132 62.152 62.300 -0.027 0.000 0.838 104 V CB 0.785 32.592 31.823 -0.027 0.000 0.999 104 V HN 1.162 nan 8.190 nan 0.000 0.447 105 A N 3.380 126.203 122.820 0.006 0.000 2.337 105 A HA 0.749 5.069 4.320 0.000 0.000 0.331 105 A C 1.222 178.822 177.584 0.026 0.000 1.137 105 A CA -0.032 52.013 52.037 0.013 0.000 0.807 105 A CB 1.507 20.515 19.000 0.014 0.000 1.250 105 A HN 0.951 nan 8.150 nan 0.000 0.468 106 G N -0.195 108.623 108.800 0.028 0.000 2.776 106 G HA2 0.485 4.445 3.960 0.000 0.000 0.209 106 G HA3 0.485 4.445 3.960 0.000 0.000 0.209 106 G C 0.896 175.806 174.900 0.017 0.000 1.145 106 G CA 1.017 46.132 45.100 0.026 0.000 0.791 106 G HN 2.175 nan 8.290 nan 0.000 0.530 107 G N -2.112 106.699 108.800 0.018 0.000 2.352 107 G HA2 0.433 4.394 3.960 0.000 0.000 0.324 107 G HA3 0.433 4.394 3.960 0.000 0.000 0.324 107 G C 0.752 175.661 174.900 0.015 0.000 1.249 107 G CA 0.254 45.362 45.100 0.012 0.000 1.053 107 G HN 1.895 nan 8.290 nan 0.000 0.492 108 G N -0.454 108.353 108.800 0.011 0.000 2.583 108 G HA2 -0.165 3.795 3.960 0.000 0.000 0.292 108 G HA3 -0.165 3.795 3.960 0.000 0.000 0.292 108 G C 0.497 175.406 174.900 0.014 0.000 1.203 108 G CA 1.276 46.383 45.100 0.012 0.000 0.987 108 G HN 1.583 nan 8.290 nan 0.000 0.554 109 D N 2.104 122.513 120.400 0.015 0.000 2.388 109 D HA 0.381 5.021 4.640 0.000 0.000 0.221 109 D C 1.241 177.550 176.300 0.015 0.000 1.133 109 D CA 0.829 54.838 54.000 0.014 0.000 0.831 109 D CB -0.099 40.709 40.800 0.013 0.000 0.962 109 D HN 0.689 nan 8.370 nan 0.000 0.502 110 G N -0.739 108.072 108.800 0.018 0.000 2.539 110 G HA2 0.445 4.405 3.960 0.000 0.000 0.258 110 G HA3 0.445 4.405 3.960 0.000 0.000 0.258 110 G C 0.987 175.893 174.900 0.011 0.000 1.202 110 G CA 0.241 45.351 45.100 0.016 0.000 0.851 110 G HN 0.232 nan 8.290 nan 0.000 0.556 111 G N 0.251 109.052 108.800 0.001 0.000 3.031 111 G HA2 -0.239 3.721 3.960 0.000 0.000 0.198 111 G HA3 -0.239 3.721 3.960 0.000 0.000 0.198 111 G C 1.294 176.184 174.900 -0.017 0.000 1.242 111 G CA 0.356 45.450 45.100 -0.009 0.000 0.878 111 G HN 0.499 nan 8.290 nan 0.000 0.493 112 I N 2.355 122.919 120.570 -0.011 0.000 2.226 112 I HA -0.083 4.087 4.170 0.000 0.000 0.245 112 I C 2.443 178.549 176.117 -0.018 0.000 1.100 112 I CA 1.758 63.048 61.300 -0.016 0.000 1.374 112 I CB -1.162 36.831 38.000 -0.011 0.000 1.057 112 I HN 0.264 nan 8.210 nan 0.000 0.413 113 N N 1.222 119.915 118.700 -0.011 0.000 2.166 113 N HA -0.117 4.623 4.740 0.000 0.000 0.186 113 N C 1.907 177.406 175.510 -0.019 0.000 1.019 113 N CA 1.592 54.636 53.050 -0.009 0.000 0.856 113 N CB -0.157 38.333 38.487 0.005 0.000 0.993 113 N HN 0.359 nan 8.380 nan 0.000 0.426 114 A N 1.143 123.948 122.820 -0.025 0.000 1.930 114 A HA -0.027 4.293 4.320 0.000 0.000 0.217 114 A C 2.409 179.961 177.584 -0.052 0.000 1.175 114 A CA 0.779 52.790 52.037 -0.044 0.000 0.627 114 A CB -0.610 18.353 19.000 -0.061 0.000 0.815 114 A HN 0.190 nan 8.150 nan 0.000 0.443 115 L N -0.330 120.864 121.223 -0.048 0.000 1.994 115 L HA -0.206 4.134 4.340 0.000 0.000 0.208 115 L C 2.339 179.177 176.870 -0.054 0.000 1.071 115 L CA 1.377 56.185 54.840 -0.053 0.000 0.745 115 L CB -0.736 41.294 42.059 -0.048 0.000 0.892 115 L HN 0.346 nan 8.230 nan 0.000 0.431 116 N N 0.177 118.850 118.700 -0.044 0.000 2.104 116 N HA -0.226 4.514 4.740 0.000 0.000 0.190 116 N C 1.551 177.031 175.510 -0.050 0.000 1.024 116 N CA 1.435 54.459 53.050 -0.044 0.000 0.853 116 N CB -0.675 37.792 38.487 -0.033 0.000 1.008 116 N HN 0.396 nan 8.380 nan 0.000 0.424 117 N N 0.346 119.018 118.700 -0.046 0.000 2.069 117 N HA -0.117 4.623 4.740 0.000 0.000 0.191 117 N C 1.674 177.142 175.510 -0.070 0.000 1.031 117 N CA 1.058 54.078 53.050 -0.050 0.000 0.852 117 N CB 0.006 38.470 38.487 -0.039 0.000 1.018 117 N HN 0.162 nan 8.380 nan 0.000 0.423 118 M N 0.197 119.752 119.600 -0.076 0.000 2.175 118 M HA -0.131 4.349 4.480 0.000 0.000 0.264 118 M C 2.438 178.673 176.300 -0.108 0.000 1.063 118 M CA 1.122 56.364 55.300 -0.096 0.000 1.119 118 M CB -0.226 32.320 32.600 -0.091 0.000 1.377 118 M HN 0.184 nan 8.290 nan 0.000 0.415 119 R N -0.130 120.316 120.500 -0.091 0.000 2.081 119 R HA -0.117 4.223 4.340 0.000 0.000 0.235 119 R C 1.921 178.163 176.300 -0.096 0.000 1.131 119 R CA 1.904 57.949 56.100 -0.091 0.000 0.960 119 R CB -0.204 30.051 30.300 -0.075 0.000 0.856 119 R HN 0.260 nan 8.270 nan 0.000 0.436 120 T N 0.230 114.732 114.554 -0.087 0.000 2.777 120 T HA -0.084 4.266 4.350 0.000 0.000 0.266 120 T C 1.799 176.434 174.700 -0.108 0.000 1.040 120 T CA 1.406 63.454 62.100 -0.087 0.000 1.141 120 T CB -0.090 68.736 68.868 -0.070 0.000 0.868 120 T HN 0.033 nan 8.240 nan 0.000 0.444 121 V N 1.622 121.464 119.914 -0.120 0.000 2.358 121 V HA -0.140 3.980 4.120 0.000 0.000 0.246 121 V C 2.618 178.589 176.094 -0.206 0.000 1.047 121 V CA 1.268 63.478 62.300 -0.150 0.000 1.035 121 V CB -0.536 31.196 31.823 -0.152 0.000 0.658 121 V HN 0.409 nan 8.190 nan 0.000 0.452 122 M N -0.452 119.015 119.600 -0.222 0.000 2.108 122 M HA -0.167 4.313 4.480 0.000 0.000 0.261 122 M C 2.308 178.496 176.300 -0.186 0.000 1.066 122 M CA 1.678 56.815 55.300 -0.271 0.000 1.107 122 M CB -1.331 31.144 32.600 -0.209 0.000 1.356 122 M HN 0.258 nan 8.290 nan 0.000 0.406 123 R N 0.025 120.439 120.500 -0.143 0.000 2.120 123 R HA -0.106 4.234 4.340 0.000 0.000 0.234 123 R C 2.052 178.257 176.300 -0.158 0.000 1.123 123 R CA 1.540 57.559 56.100 -0.136 0.000 0.975 123 R CB -0.475 29.751 30.300 -0.124 0.000 0.866 123 R HN 0.466 nan 8.270 nan 0.000 0.446 124 G N 0.059 108.773 108.800 -0.143 0.000 2.443 124 G HA2 -0.160 3.801 3.960 0.000 0.000 0.219 124 G HA3 -0.160 3.801 3.960 0.000 0.000 0.219 124 G C 1.111 175.957 174.900 -0.091 0.000 1.131 124 G CA 0.926 45.953 45.100 -0.122 0.000 0.775 124 G HN 0.340 nan 8.290 nan 0.000 0.547 125 V N -4.731 115.123 119.914 -0.100 0.000 3.342 125 V HA 0.426 4.546 4.120 0.000 0.000 0.322 125 V C 0.918 177.090 176.094 0.129 0.000 1.370 125 V CA -0.787 61.508 62.300 -0.009 0.000 1.170 125 V CB -1.176 30.590 31.823 -0.096 0.000 1.101 125 V HN 0.308 nan 8.190 nan 0.000 0.442 126 Y N -0.159 120.097 120.300 -0.074 0.000 4.569 126 Y HA -0.251 4.299 4.550 0.000 0.000 0.237 126 Y C 1.128 176.998 175.900 -0.050 0.000 1.090 126 Y CA -0.083 57.961 58.100 -0.093 0.000 2.052 126 Y CB -1.473 36.886 38.460 -0.168 0.000 1.621 126 Y HN 0.731 nan 8.280 nan 0.000 0.682 127 A N 0.852 123.756 122.820 0.140 0.000 2.366 127 A HA 0.477 4.797 4.320 0.000 0.000 0.249 127 A C 0.543 178.211 177.584 0.140 0.000 1.084 127 A CA 0.223 52.359 52.037 0.165 0.000 0.794 127 A CB 0.226 19.288 19.000 0.104 0.000 1.034 127 A HN 0.437 nan 8.150 nan 0.000 0.491 128 N N 1.233 120.033 118.700 0.166 0.000 2.801 128 N HA 0.329 5.069 4.740 0.000 0.000 0.235 128 N C -1.011 174.509 175.510 0.016 0.000 1.069 128 N CA -0.231 52.900 53.050 0.135 0.000 0.946 128 N CB 0.280 38.895 38.487 0.214 0.000 1.212 128 N HN 0.267 nan 8.380 nan 0.000 0.509 129 V N 5.102 124.996 119.914 -0.034 0.000 2.470 129 V HA 0.157 4.278 4.120 0.000 0.000 0.276 129 V C 1.254 177.224 176.094 -0.207 0.000 1.040 129 V CA -0.726 61.510 62.300 -0.107 0.000 1.008 129 V CB -0.161 31.606 31.823 -0.092 0.000 0.990 129 V HN 0.501 nan 8.190 nan 0.000 0.477 130 I N 3.894 124.253 120.570 -0.351 0.000 2.779 130 I HA 0.274 4.444 4.170 0.000 0.000 0.285 130 I C -1.451 174.473 176.117 -0.322 0.000 1.134 130 I CA -1.464 59.470 61.300 -0.610 0.000 1.398 130 I CB 0.160 37.675 38.000 -0.808 0.000 1.404 130 I HN 0.342 nan 8.210 nan 0.000 0.587 131 P HA -0.173 nan 4.420 nan 0.000 0.214 131 P C 0.068 177.313 177.300 -0.091 0.000 1.163 131 P CA 1.352 64.391 63.100 -0.101 0.000 0.883 131 P CB 0.032 31.722 31.700 -0.017 0.000 0.788 132 K N 1.084 121.427 120.400 -0.093 0.000 2.447 132 K HA 0.004 4.324 4.320 0.000 0.000 0.281 132 K C 0.234 176.785 176.600 -0.082 0.000 1.031 132 K CA 0.225 56.472 56.287 -0.066 0.000 1.019 132 K CB -0.024 32.448 32.500 -0.047 0.000 0.918 132 K HN 0.182 nan 8.250 nan 0.000 0.476 133 Q N 3.189 122.951 119.800 -0.064 0.000 2.456 133 Q HA 0.580 4.920 4.340 0.000 0.000 0.283 133 Q C -1.714 174.251 176.000 -0.057 0.000 1.084 133 Q CA -1.252 54.512 55.803 -0.065 0.000 0.801 133 Q CB 1.598 30.298 28.738 -0.063 0.000 1.434 133 Q HN 0.379 nan 8.270 nan 0.000 0.419 134 L N 1.207 122.393 121.223 -0.061 0.000 2.408 134 L HA 0.604 4.944 4.340 0.000 0.000 0.268 134 L C -1.621 175.209 176.870 -0.067 0.000 0.986 134 L CA -0.710 54.089 54.840 -0.068 0.000 0.820 134 L CB 2.565 44.579 42.059 -0.075 0.000 1.303 134 L HN 0.678 nan 8.230 nan 0.000 0.411 135 V N 5.730 125.601 119.914 -0.071 0.000 2.378 135 V HA 0.473 4.593 4.120 0.000 0.000 0.288 135 V C -0.138 175.916 176.094 -0.067 0.000 1.016 135 V CA -0.562 61.709 62.300 -0.049 0.000 0.840 135 V CB 1.473 33.285 31.823 -0.018 0.000 0.994 135 V HN 0.546 nan 8.190 nan 0.000 0.431 136 L N 5.126 126.328 121.223 -0.036 0.000 2.322 136 L HA 0.649 4.989 4.340 0.000 0.000 0.279 136 L C 0.112 177.090 176.870 0.179 0.000 1.036 136 L CA -0.637 54.222 54.840 0.032 0.000 0.807 136 L CB 1.612 43.669 42.059 -0.002 0.000 1.226 136 L HN 0.546 nan 8.230 nan 0.000 0.433 137 K N 2.074 122.727 120.400 0.421 0.000 2.346 137 K HA 0.406 4.726 4.320 0.000 0.000 0.238 137 K C -1.893 174.737 176.600 0.050 0.000 1.039 137 K CA -1.681 54.695 56.287 0.149 0.000 0.861 137 K CB 1.669 34.208 32.500 0.066 0.000 1.278 137 K HN 0.115 nan 8.250 nan 0.000 0.460 138 P HA -0.196 nan 4.420 nan 0.000 0.217 138 P C 1.342 178.599 177.300 -0.072 0.000 1.148 138 P CA 0.812 63.897 63.100 -0.024 0.000 0.828 138 P CB 0.220 31.907 31.700 -0.023 0.000 0.783 139 V N -0.761 119.050 119.914 -0.171 0.000 2.594 139 V HA -0.236 3.885 4.120 0.000 0.000 0.253 139 V C 1.596 177.544 176.094 -0.244 0.000 1.069 139 V CA 1.995 64.153 62.300 -0.238 0.000 1.082 139 V CB -1.151 30.470 31.823 -0.336 0.000 0.680 139 V HN 0.246 nan 8.190 nan 0.000 0.469 140 H N -0.873 118.179 119.070 -0.031 0.000 2.539 140 H HA 0.291 4.848 4.556 0.001 0.000 0.267 140 H C 0.037 175.328 175.328 -0.062 0.000 0.982 140 H CA -0.117 55.904 56.048 -0.046 0.000 1.146 140 H CB 0.285 30.021 29.762 -0.043 0.000 1.382 140 H HN 0.268 nan 8.280 nan 0.000 0.577 141 I N 1.103 121.691 120.570 0.031 0.000 2.406 141 I HA 0.096 4.267 4.170 0.000 0.000 0.290 141 I C -0.322 175.786 176.117 -0.013 0.000 0.999 141 I CA -0.872 60.429 61.300 0.003 0.000 1.124 141 I CB 1.649 39.656 38.000 0.013 0.000 1.289 141 I HN 0.067 nan 8.210 nan 0.000 0.441 142 D N 6.303 126.690 120.400 -0.022 0.000 2.499 142 D HA 0.229 4.869 4.640 0.000 0.000 0.225 142 D C 0.976 177.274 176.300 -0.003 0.000 1.124 142 D CA -0.273 53.717 54.000 -0.016 0.000 0.938 142 D CB 1.200 41.986 40.800 -0.023 0.000 1.014 142 D HN 0.236 nan 8.370 nan 0.000 0.517 143 V N 3.976 123.893 119.914 0.005 0.000 2.261 143 V HA -0.247 3.873 4.120 0.000 0.000 0.246 143 V C 2.384 178.489 176.094 0.018 0.000 1.047 143 V CA 2.214 64.524 62.300 0.017 0.000 1.015 143 V CB -0.528 31.309 31.823 0.023 0.000 0.642 143 V HN 0.670 nan 8.190 nan 0.000 0.446 144 E N 0.288 120.496 120.200 0.012 0.000 2.204 144 E HA -0.239 4.111 4.350 0.000 0.000 0.195 144 E C 1.388 177.995 176.600 0.012 0.000 0.990 144 E CA 1.568 57.975 56.400 0.012 0.000 0.821 144 E CB -0.357 29.348 29.700 0.007 0.000 0.750 144 E HN 0.541 nan 8.360 nan 0.000 0.477 145 N N 0.594 119.300 118.700 0.010 0.000 2.280 145 N HA 0.162 4.903 4.740 0.000 0.000 0.192 145 N C -0.077 175.444 175.510 0.018 0.000 1.109 145 N CA 0.828 53.885 53.050 0.012 0.000 0.855 145 N CB 0.984 39.474 38.487 0.006 0.000 0.974 145 N HN 0.317 nan 8.380 nan 0.000 0.482 146 A N 0.027 122.859 122.820 0.020 0.000 2.687 146 A HA -0.173 4.147 4.320 0.000 0.000 0.299 146 A C 0.511 178.116 177.584 0.035 0.000 1.497 146 A CA 1.548 53.603 52.037 0.030 0.000 0.751 146 A CB -2.056 16.964 19.000 0.034 0.000 1.048 146 A HN 0.332 nan 8.150 nan 0.000 0.464 147 T N -2.318 112.245 114.554 0.015 0.000 2.693 147 T HA 0.613 4.963 4.350 0.000 0.000 0.304 147 T C -0.070 174.580 174.700 -0.083 0.000 1.471 147 T CA 0.347 62.444 62.100 -0.005 0.000 0.993 147 T CB 1.091 69.966 68.868 0.011 0.000 1.554 147 T HN 1.833 nan 8.240 nan 0.000 0.496 148 V N 1.112 120.884 119.914 -0.238 0.000 2.863 148 V HA 0.946 5.066 4.120 0.000 0.000 0.307 148 V C 0.720 176.694 176.094 -0.200 0.000 1.061 148 V CA -0.376 61.765 62.300 -0.265 0.000 1.024 148 V CB 0.426 31.958 31.823 -0.485 0.000 1.049 148 V HN 1.201 nan 8.190 nan 0.000 0.471 149 A N 2.044 124.801 122.820 -0.104 0.000 2.386 149 A HA 0.358 4.678 4.320 0.000 0.000 0.246 149 A C 1.129 178.674 177.584 -0.065 0.000 1.089 149 A CA -0.145 51.858 52.037 -0.057 0.000 0.790 149 A CB 0.019 19.013 19.000 -0.010 0.000 1.042 149 A HN 0.975 nan 8.150 nan 0.000 0.497 150 E N 0.854 121.035 120.200 -0.033 0.000 2.204 150 E HA -0.173 4.177 4.350 0.000 0.000 0.194 150 E C 1.315 177.917 176.600 0.004 0.000 0.989 150 E CA 1.407 57.797 56.400 -0.017 0.000 0.824 150 E CB -0.286 29.413 29.700 -0.002 0.000 0.756 150 E HN 0.844 nan 8.360 nan 0.000 0.477 151 N N 0.590 119.305 118.700 0.025 0.000 2.550 151 N HA -0.116 4.624 4.740 0.000 0.000 0.186 151 N C 1.357 176.906 175.510 0.064 0.000 1.110 151 N CA 0.521 53.605 53.050 0.056 0.000 0.912 151 N CB -0.051 38.484 38.487 0.081 0.000 0.968 151 N HN 0.126 nan 8.380 nan 0.000 0.448 152 I N -0.775 119.812 120.570 0.030 0.000 4.288 152 I HA 0.203 4.373 4.170 0.000 0.000 0.331 152 I C 1.410 177.506 176.117 -0.036 0.000 1.322 152 I CA -0.035 61.241 61.300 -0.039 0.000 1.149 152 I CB 0.177 38.116 38.000 -0.101 0.000 1.112 152 I HN -0.093 nan 8.210 nan 0.000 0.403 153 K N 0.341 120.730 120.400 -0.018 0.000 2.103 153 K HA -0.232 4.089 4.320 0.000 0.000 0.207 153 K C 1.822 178.480 176.600 0.096 0.000 1.048 153 K CA 1.648 57.964 56.287 0.049 0.000 0.930 153 K CB 0.008 32.547 32.500 0.066 0.000 0.716 153 K HN 0.200 nan 8.250 nan 0.000 0.444 154 E N 0.886 121.121 120.200 0.058 0.000 2.072 154 E HA -0.105 4.246 4.350 0.000 0.000 0.191 154 E C 1.793 178.422 176.600 0.049 0.000 0.985 154 E CA 1.553 57.987 56.400 0.058 0.000 0.801 154 E CB -0.026 29.697 29.700 0.039 0.000 0.750 154 E HN 0.072 nan 8.360 nan 0.000 0.452 155 S N -0.042 115.669 115.700 0.019 0.000 2.382 155 S HA -0.096 4.374 4.470 0.000 0.000 0.228 155 S C 1.958 176.567 174.600 0.013 0.000 1.027 155 S CA 1.161 59.359 58.200 -0.004 0.000 0.991 155 S CB -0.277 62.890 63.200 -0.055 0.000 0.823 155 S HN 0.296 nan 8.310 nan 0.000 0.469 156 I N 1.277 121.875 120.570 0.047 0.000 2.252 156 I HA -0.186 3.984 4.170 0.000 0.000 0.245 156 I C 2.516 178.704 176.117 0.118 0.000 1.102 156 I CA 1.137 62.493 61.300 0.094 0.000 1.385 156 I CB -0.251 37.868 38.000 0.200 0.000 1.064 156 I HN 0.253 nan 8.210 nan 0.000 0.414 157 K N 1.409 121.911 120.400 0.169 0.000 2.026 157 K HA -0.209 4.111 4.320 0.000 0.000 0.208 157 K C 1.932 178.587 176.600 0.092 0.000 1.048 157 K CA 1.604 58.012 56.287 0.202 0.000 0.929 157 K CB -0.011 32.610 32.500 0.201 0.000 0.713 157 K HN 0.288 nan 8.250 nan 0.000 0.439 158 E N 0.498 120.735 120.200 0.062 0.000 2.118 158 E HA -0.222 4.128 4.350 0.000 0.000 0.195 158 E C 2.021 178.626 176.600 0.009 0.000 0.992 158 E CA 1.173 57.594 56.400 0.036 0.000 0.804 158 E CB -0.137 29.580 29.700 0.028 0.000 0.741 158 E HN 0.223 nan 8.360 nan 0.000 0.458 159 L N 0.666 121.883 121.223 -0.010 0.000 2.017 159 L HA -0.160 4.180 4.340 0.000 0.000 0.208 159 L C 2.237 179.061 176.870 -0.077 0.000 1.073 159 L CA 1.431 56.245 54.840 -0.043 0.000 0.745 159 L CB -0.307 41.723 42.059 -0.049 0.000 0.894 159 L HN -0.060 nan 8.230 nan 0.000 0.432 160 V N -0.308 119.527 119.914 -0.131 0.000 2.427 160 V HA -0.248 3.872 4.120 0.000 0.000 0.248 160 V C 2.478 178.480 176.094 -0.153 0.000 1.051 160 V CA 1.910 64.056 62.300 -0.258 0.000 1.048 160 V CB -0.685 30.735 31.823 -0.671 0.000 0.666 160 V HN 0.502 nan 8.190 nan 0.000 0.456 161 E N -0.127 120.037 120.200 -0.061 0.000 2.106 161 E HA -0.253 4.097 4.350 0.000 0.000 0.192 161 E C 2.247 178.872 176.600 0.041 0.000 0.984 161 E CA 1.283 57.688 56.400 0.008 0.000 0.806 161 E CB -0.037 29.689 29.700 0.045 0.000 0.750 161 E HN 0.720 nan 8.360 nan 0.000 0.458 162 E N 0.768 120.998 120.200 0.051 0.000 2.107 162 E HA -0.180 4.170 4.350 0.000 0.000 0.191 162 E C 2.122 178.834 176.600 0.186 0.000 0.982 162 E CA 0.376 56.857 56.400 0.135 0.000 0.809 162 E CB 0.070 29.833 29.700 0.104 0.000 0.756 162 E HN 0.095 nan 8.360 nan 0.000 0.459 163 L N 0.714 121.962 121.223 0.040 0.000 2.046 163 L HA -0.130 4.210 4.340 0.000 0.000 0.208 163 L C 2.201 179.122 176.870 0.085 0.000 1.077 163 L CA 1.889 56.739 54.840 0.017 0.000 0.747 163 L CB -0.548 41.472 42.059 -0.063 0.000 0.896 163 L HN 0.023 nan 8.230 nan 0.000 0.432 164 S N -0.708 115.019 115.700 0.045 0.000 2.382 164 S HA -0.219 4.252 4.470 0.000 0.000 0.228 164 S C 1.930 176.575 174.600 0.075 0.000 1.027 164 S CA 1.681 59.907 58.200 0.043 0.000 0.991 164 S CB -0.416 62.794 63.200 0.017 0.000 0.823 164 S HN 0.571 nan 8.310 nan 0.000 0.469 165 M N 0.289 119.952 119.600 0.104 0.000 2.086 165 M HA -0.112 4.368 4.480 0.000 0.000 0.261 165 M C 1.429 177.753 176.300 0.039 0.000 1.067 165 M CA 1.724 57.059 55.300 0.059 0.000 1.116 165 M CB -0.248 32.381 32.600 0.049 0.000 1.348 165 M HN 0.263 nan 8.290 nan 0.000 0.407 166 F N 0.339 120.283 119.950 -0.010 0.000 2.269 166 F HA -0.082 4.446 4.527 0.001 0.000 0.301 166 F C 2.508 178.306 175.800 -0.004 0.000 1.082 166 F CA 1.334 59.331 58.000 -0.005 0.000 1.360 166 F CB -0.766 38.234 39.000 0.001 0.000 1.041 166 F HN 0.253 nan 8.300 nan 0.000 0.512 167 A N -0.780 122.139 122.820 0.166 0.000 1.935 167 A HA -0.019 4.301 4.320 0.000 0.000 0.214 167 A C 1.644 179.254 177.584 0.044 0.000 1.178 167 A CA 0.345 52.437 52.037 0.092 0.000 0.640 167 A CB -0.244 18.796 19.000 0.067 0.000 0.825 167 A HN -0.041 nan 8.150 nan 0.000 0.447 168 K N 0.000 120.416 120.400 0.027 0.000 2.780 168 K HA 0.000 4.320 4.320 0.000 0.000 0.191 168 K CA 0.000 56.288 56.287 0.002 0.000 0.838 168 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543