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 3q7h_1_F DATA FIRST_RESID 3 DATA SEQUENCE VLVPXVVEXX XXXXXXYDIY SRLLKDRVIF LVGQVEDHXA NLAIAQXLFL DATA SEQUENCE ESENPNKDIN LYINSPGGAV TSAXAIYDTX QFVKPDVRTL CIGQAASAGA DATA SEQUENCE LLLAGGAKGK RHCLPHSSVX IHQVLGGYQG QGTDIQIHAK QTQRVSDQLN DATA SEQUENCE QILAKHTGKD IERVEKDTNR DYFLTPEEAV EYGLIDSIFK ERP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.006 0.000 1.182 3 V CA 0.000 62.310 62.300 0.016 0.000 1.235 3 V CB 0.000 31.834 31.823 0.019 0.000 1.184 4 L N -0.858 120.361 121.223 -0.006 0.000 2.109 4 L HA 0.544 4.884 4.340 -0.000 0.000 0.207 4 L C 1.541 178.400 176.870 -0.018 0.000 1.086 4 L CA 2.043 56.876 54.840 -0.011 0.000 0.760 4 L CB -0.647 41.402 42.059 -0.016 0.000 0.910 4 L HN 0.922 nan 8.230 nan 0.000 0.437 5 V N 1.461 121.355 119.914 -0.034 0.000 2.572 5 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 5 V C -0.979 175.100 176.094 -0.025 0.000 1.039 5 V CA -1.623 60.647 62.300 -0.051 0.000 1.055 5 V CB 0.688 32.444 31.823 -0.112 0.000 0.969 5 V HN 0.720 nan 8.190 nan 0.000 0.482 9 V N 0.041 119.928 119.914 -0.045 0.000 3.565 9 V HA 0.376 4.495 4.120 -0.000 0.000 0.260 9 V C 0.737 176.770 176.094 -0.103 0.000 1.231 9 V CA 1.799 64.046 62.300 -0.088 0.000 1.100 9 V CB 0.174 31.951 31.823 -0.078 0.000 0.807 9 V HN 0.963 nan 8.190 nan 0.000 0.454 20 D N 0.866 121.361 120.400 0.157 0.000 2.383 20 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 20 D C 0.806 177.123 176.300 0.028 0.000 1.170 20 D CA -0.312 53.729 54.000 0.069 0.000 0.977 20 D CB 1.726 42.564 40.800 0.063 0.000 1.120 20 D HN 0.570 nan 8.370 nan 0.000 0.481 21 I N 0.535 121.038 120.570 -0.111 0.000 2.226 21 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 21 I C 1.708 177.693 176.117 -0.220 0.000 1.100 21 I CA 1.282 62.448 61.300 -0.224 0.000 1.374 21 I CB -0.543 37.223 38.000 -0.391 0.000 1.057 21 I HN 0.386 nan 8.210 nan 0.000 0.413 22 Y N -0.086 120.172 120.300 -0.070 0.000 2.352 22 Y HA -0.102 4.447 4.550 -0.001 0.000 0.292 22 Y C 2.769 178.682 175.900 0.022 0.000 1.136 22 Y CA 1.268 59.332 58.100 -0.059 0.000 1.227 22 Y CB -0.993 37.426 38.460 -0.069 0.000 0.991 22 Y HN 0.120 nan 8.280 nan 0.000 0.545 23 S N -0.435 115.378 115.700 0.188 0.000 2.387 23 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 23 S C 2.084 176.774 174.600 0.150 0.000 1.026 23 S CA 1.101 59.427 58.200 0.210 0.000 0.972 23 S CB -0.133 63.233 63.200 0.278 0.000 0.814 23 S HN 0.301 nan 8.310 nan 0.000 0.477 24 R N 1.916 122.395 120.500 -0.035 0.000 2.075 24 R HA 0.127 4.467 4.340 -0.000 0.000 0.232 24 R C 1.853 178.068 176.300 -0.142 0.000 1.126 24 R CA 1.374 57.270 56.100 -0.340 0.000 0.963 24 R CB -0.947 29.146 30.300 -0.345 0.000 0.858 24 R HN 0.383 nan 8.270 nan 0.000 0.435 25 L N 0.165 121.376 121.223 -0.019 0.000 2.201 25 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 25 L C 2.066 178.982 176.870 0.077 0.000 1.105 25 L CA 0.372 55.242 54.840 0.049 0.000 0.775 25 L CB -0.463 41.687 42.059 0.153 0.000 0.913 25 L HN 0.208 nan 8.230 nan 0.000 0.440 26 L N 0.341 121.636 121.223 0.120 0.000 2.127 26 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 26 L C 2.474 179.439 176.870 0.157 0.000 1.089 26 L CA 1.754 56.693 54.840 0.164 0.000 0.757 26 L CB -0.551 41.637 42.059 0.215 0.000 0.899 26 L HN 0.121 nan 8.230 nan 0.000 0.434 27 K N -0.815 119.648 120.400 0.106 0.000 2.209 27 K HA -0.147 4.172 4.320 -0.000 0.000 0.204 27 K C 0.563 177.183 176.600 0.033 0.000 1.048 27 K CA 1.394 57.730 56.287 0.081 0.000 0.940 27 K CB 0.027 32.517 32.500 -0.016 0.000 0.729 27 K HN 0.365 nan 8.250 nan 0.000 0.451 28 D N 0.400 120.808 120.400 0.013 0.000 2.358 28 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 28 D C -0.399 175.898 176.300 -0.006 0.000 1.123 28 D CA 0.105 54.104 54.000 -0.001 0.000 0.833 28 D CB 0.315 41.111 40.800 -0.008 0.000 0.946 28 D HN 0.130 nan 8.370 nan 0.000 0.505 29 R N -0.938 119.568 120.500 0.011 0.000 3.656 29 R HA -0.124 4.216 4.340 -0.000 0.000 0.297 29 R C -0.641 175.633 176.300 -0.044 0.000 1.166 29 R CA 0.148 56.246 56.100 -0.003 0.000 0.799 29 R CB -2.356 27.932 30.300 -0.019 0.000 1.285 29 R HN 0.044 nan 8.270 nan 0.000 0.477 30 V N 1.980 121.860 119.914 -0.057 0.000 2.394 30 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 30 V C 0.607 176.671 176.094 -0.051 0.000 1.031 30 V CA -0.405 61.784 62.300 -0.185 0.000 0.881 30 V CB 1.871 33.531 31.823 -0.272 0.000 0.982 30 V HN 0.145 nan 8.190 nan 0.000 0.451 31 I N 4.649 125.150 120.570 -0.115 0.000 2.433 31 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 31 I C -0.879 175.218 176.117 -0.034 0.000 1.001 31 I CA -0.349 60.962 61.300 0.017 0.000 1.119 31 I CB 1.946 39.956 38.000 0.017 0.000 1.289 31 I HN 0.414 nan 8.210 nan 0.000 0.438 32 F N 6.087 126.005 119.950 -0.053 0.000 2.410 32 F HA 0.382 4.909 4.527 -0.000 0.000 0.349 32 F C -0.095 175.668 175.800 -0.063 0.000 1.117 32 F CA -0.551 57.427 58.000 -0.038 0.000 1.104 32 F CB 1.378 40.311 39.000 -0.112 0.000 1.122 32 F HN 0.262 nan 8.300 nan 0.000 0.483 33 L N 6.918 128.197 121.223 0.092 0.000 2.313 33 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 33 L C -0.740 176.187 176.870 0.095 0.000 1.028 33 L CA -0.394 54.486 54.840 0.067 0.000 0.871 33 L CB 0.541 42.623 42.059 0.040 0.000 1.242 33 L HN 0.417 nan 8.230 nan 0.000 0.434 34 V N 1.977 121.947 119.914 0.093 0.000 3.102 34 V HA 1.083 5.202 4.120 -0.000 0.000 0.312 34 V C 0.295 176.431 176.094 0.070 0.000 1.135 34 V CA -0.006 62.359 62.300 0.107 0.000 1.022 34 V CB 1.087 33.008 31.823 0.164 0.000 1.056 34 V HN 1.052 nan 8.190 nan 0.000 0.436 35 G N 1.272 110.115 108.800 0.071 0.000 2.693 35 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.226 35 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.226 35 G C -0.520 174.411 174.900 0.051 0.000 1.354 35 G CA -0.063 45.071 45.100 0.058 0.000 0.873 35 G HN 1.192 nan 8.290 nan 0.000 0.562 36 Q N -0.519 119.310 119.800 0.047 0.000 2.300 36 Q HA 0.302 4.642 4.340 -0.000 0.000 0.280 36 Q C 0.744 176.770 176.000 0.044 0.000 1.033 36 Q CA -0.059 55.770 55.803 0.044 0.000 0.903 36 Q CB 1.184 29.948 28.738 0.042 0.000 1.195 36 Q HN 0.645 nan 8.270 nan 0.000 0.386 37 V N 4.528 124.466 119.914 0.039 0.000 2.421 37 V HA -0.022 4.098 4.120 -0.000 0.000 0.271 37 V C 0.276 176.395 176.094 0.041 0.000 1.031 37 V CA 0.226 62.548 62.300 0.037 0.000 1.032 37 V CB -0.136 31.704 31.823 0.028 0.000 1.009 37 V HN 0.739 nan 8.190 nan 0.000 0.477 38 E N 2.342 122.571 120.200 0.049 0.000 2.456 38 E HA 0.446 4.795 4.350 -0.000 0.000 0.276 38 E C 0.085 176.721 176.600 0.060 0.000 0.981 38 E CA -0.843 55.589 56.400 0.053 0.000 0.814 38 E CB 0.555 30.289 29.700 0.057 0.000 1.382 38 E HN 0.113 nan 8.360 nan 0.000 0.459 39 D N -0.365 120.072 120.400 0.062 0.000 2.116 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 39 D C 0.496 176.832 176.300 0.061 0.000 0.998 39 D CA 1.798 55.831 54.000 0.055 0.000 0.836 39 D CB -0.542 40.291 40.800 0.055 0.000 0.951 39 D HN 0.596 nan 8.370 nan 0.000 0.449 43 N N 0.814 119.478 118.700 -0.060 0.000 2.244 43 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 43 N C 1.662 177.120 175.510 -0.087 0.000 1.016 43 N CA 1.379 54.388 53.050 -0.070 0.000 0.866 43 N CB -0.319 38.119 38.487 -0.082 0.000 0.980 43 N HN 0.572 nan 8.380 nan 0.000 0.430 44 L N 0.666 121.807 121.223 -0.137 0.000 2.056 44 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 44 L C 2.427 179.270 176.870 -0.045 0.000 1.078 44 L CA 0.933 55.706 54.840 -0.112 0.000 0.749 44 L CB -0.445 41.524 42.059 -0.149 0.000 0.901 44 L HN 0.100 nan 8.230 nan 0.000 0.433 45 A N 0.517 123.318 122.820 -0.031 0.000 1.858 45 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 45 A C 2.187 179.782 177.584 0.019 0.000 1.190 45 A CA 1.595 53.633 52.037 0.002 0.000 0.617 45 A CB -0.710 18.294 19.000 0.007 0.000 0.827 45 A HN 0.321 nan 8.150 nan 0.000 0.443 46 I N -0.155 120.423 120.570 0.012 0.000 2.118 46 I HA -0.356 3.813 4.170 -0.000 0.000 0.241 46 I C 2.993 179.137 176.117 0.045 0.000 1.070 46 I CA 1.343 62.659 61.300 0.027 0.000 1.327 46 I CB -0.445 37.563 38.000 0.014 0.000 1.034 46 I HN 0.380 nan 8.210 nan 0.000 0.405 47 A N -0.194 122.643 122.820 0.029 0.000 1.978 47 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 47 A C 1.575 179.217 177.584 0.098 0.000 1.170 47 A CA 1.164 53.230 52.037 0.048 0.000 0.636 47 A CB -0.576 18.429 19.000 0.009 0.000 0.810 47 A HN 0.480 nan 8.150 nan 0.000 0.448 51 F N 1.737 121.704 119.950 0.028 0.000 2.146 51 F HA -0.025 4.503 4.527 0.001 0.000 0.298 51 F C 1.933 177.746 175.800 0.022 0.000 1.096 51 F CA 1.717 59.733 58.000 0.025 0.000 1.275 51 F CB -0.019 38.998 39.000 0.027 0.000 1.008 51 F HN -0.091 nan 8.300 nan 0.000 0.480 52 L N 0.349 121.459 121.223 -0.188 0.000 2.046 52 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 52 L C 2.577 179.316 176.870 -0.218 0.000 1.077 52 L CA 1.958 56.627 54.840 -0.285 0.000 0.747 52 L CB -0.921 41.093 42.059 -0.076 0.000 0.896 52 L HN 0.290 nan 8.230 nan 0.000 0.432 53 E N -0.208 119.922 120.200 -0.116 0.000 2.118 53 E HA -0.275 4.074 4.350 -0.000 0.000 0.195 53 E C 2.291 178.824 176.600 -0.112 0.000 0.992 53 E CA 1.592 57.936 56.400 -0.094 0.000 0.804 53 E CB 0.040 29.707 29.700 -0.055 0.000 0.741 53 E HN 0.322 nan 8.360 nan 0.000 0.458 54 S N -0.264 115.361 115.700 -0.124 0.000 2.406 54 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 54 S C 1.788 176.293 174.600 -0.158 0.000 1.020 54 S CA 0.826 58.964 58.200 -0.103 0.000 0.965 54 S CB -0.140 63.037 63.200 -0.039 0.000 0.798 54 S HN 0.262 nan 8.310 nan 0.000 0.488 55 E N 1.265 121.286 120.200 -0.299 0.000 2.047 55 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 55 E C 0.471 176.973 176.600 -0.163 0.000 0.987 55 E CA 0.717 56.951 56.400 -0.275 0.000 0.799 55 E CB -0.144 29.289 29.700 -0.446 0.000 0.752 55 E HN 0.443 nan 8.360 nan 0.000 0.449 56 N N -0.812 117.795 118.700 -0.155 0.000 2.699 56 N HA 0.075 4.815 4.740 -0.000 0.000 0.271 56 N C -2.508 172.948 175.510 -0.090 0.000 1.216 56 N CA -1.156 51.833 53.050 -0.101 0.000 0.844 56 N CB 1.627 40.063 38.487 -0.086 0.000 1.462 56 N HN -0.245 nan 8.380 nan 0.000 0.555 57 P HA 0.030 nan 4.420 nan 0.000 0.230 57 P C 0.274 177.535 177.300 -0.065 0.000 1.158 57 P CA 0.806 63.860 63.100 -0.076 0.000 0.769 57 P CB 0.655 32.311 31.700 -0.074 0.000 0.807 58 N N -0.313 118.355 118.700 -0.054 0.000 2.454 58 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 58 N C 0.693 176.182 175.510 -0.035 0.000 1.049 58 N CA 0.374 53.398 53.050 -0.042 0.000 0.887 58 N CB 0.057 38.522 38.487 -0.035 0.000 1.095 58 N HN 0.228 nan 8.380 nan 0.000 0.446 59 K N 1.801 122.179 120.400 -0.037 0.000 2.326 59 K HA 0.079 4.399 4.320 -0.000 0.000 0.275 59 K C -0.472 176.114 176.600 -0.023 0.000 1.018 59 K CA -0.388 55.883 56.287 -0.027 0.000 0.962 59 K CB 0.593 33.075 32.500 -0.030 0.000 0.953 59 K HN 0.007 nan 8.250 nan 0.000 0.475 60 D N 1.555 121.950 120.400 -0.008 0.000 2.443 60 D HA 0.007 4.647 4.640 -0.000 0.000 0.234 60 D C 0.058 176.355 176.300 -0.004 0.000 1.172 60 D CA 0.488 54.489 54.000 0.003 0.000 0.878 60 D CB 0.461 41.276 40.800 0.026 0.000 1.204 60 D HN 0.257 nan 8.370 nan 0.000 0.453 61 I N 1.997 122.567 120.570 -0.001 0.000 2.412 61 I HA 0.181 4.351 4.170 -0.000 0.000 0.296 61 I C 0.028 176.149 176.117 0.008 0.000 0.987 61 I CA -0.724 60.573 61.300 -0.005 0.000 1.180 61 I CB 1.101 39.098 38.000 -0.006 0.000 1.340 61 I HN 0.061 nan 8.210 nan 0.000 0.455 62 N N 6.682 125.369 118.700 -0.021 0.000 2.446 62 N HA 0.328 5.068 4.740 -0.000 0.000 0.265 62 N C -1.180 174.283 175.510 -0.078 0.000 0.975 62 N CA -0.576 52.470 53.050 -0.008 0.000 0.928 62 N CB 2.612 41.083 38.487 -0.027 0.000 1.160 62 N HN 0.290 nan 8.380 nan 0.000 0.495 63 L N 4.357 125.609 121.223 0.047 0.000 2.264 63 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 63 L C -1.294 175.689 176.870 0.189 0.000 1.039 63 L CA -0.566 54.294 54.840 0.034 0.000 0.829 63 L CB -0.077 42.002 42.059 0.033 0.000 1.211 63 L HN 0.329 nan 8.230 nan 0.000 0.427 64 Y N 6.022 126.173 120.300 -0.247 0.000 2.350 64 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 64 Y C 0.207 175.965 175.900 -0.237 0.000 1.006 64 Y CA -1.166 56.739 58.100 -0.326 0.000 1.166 64 Y CB 0.769 38.806 38.460 -0.704 0.000 1.168 64 Y HN 0.409 nan 8.280 nan 0.000 0.502 65 I N 3.954 124.535 120.570 0.019 0.000 2.378 65 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 65 I C -0.121 176.021 176.117 0.041 0.000 0.992 65 I CA -0.552 60.764 61.300 0.027 0.000 1.154 65 I CB 1.403 39.413 38.000 0.016 0.000 1.315 65 I HN 0.452 nan 8.210 nan 0.000 0.448 66 N N 4.120 122.866 118.700 0.077 0.000 2.707 66 N HA 0.205 4.945 4.740 -0.000 0.000 0.249 66 N C -1.561 173.997 175.510 0.081 0.000 1.299 66 N CA -0.123 52.980 53.050 0.089 0.000 0.769 66 N CB 1.252 39.823 38.487 0.140 0.000 1.236 66 N HN 0.493 nan 8.380 nan 0.000 0.524 67 S N 2.598 118.331 115.700 0.055 0.000 2.707 67 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 67 S C -2.201 172.422 174.600 0.038 0.000 1.132 67 S CA -1.270 56.958 58.200 0.047 0.000 1.046 67 S CB 1.414 64.635 63.200 0.034 0.000 1.004 67 S HN 0.314 nan 8.310 nan 0.000 0.483 68 P HA 0.318 nan 4.420 nan 0.000 0.251 68 P C 0.597 177.927 177.300 0.049 0.000 1.223 68 P CA 0.333 63.465 63.100 0.054 0.000 0.796 68 P CB 0.297 32.034 31.700 0.062 0.000 1.068 69 G N -2.018 106.807 108.800 0.041 0.000 2.488 69 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 69 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 69 G C -1.048 173.877 174.900 0.041 0.000 1.339 69 G CA -0.100 45.028 45.100 0.047 0.000 0.803 69 G HN 0.305 nan 8.290 nan 0.000 0.482 70 G N -1.961 106.872 108.800 0.054 0.000 2.347 70 G HA2 0.575 4.535 3.960 -0.000 0.000 0.477 70 G HA3 0.575 4.535 3.960 -0.000 0.000 0.477 70 G C -0.324 174.610 174.900 0.056 0.000 1.349 70 G CA 0.333 45.462 45.100 0.048 0.000 1.000 70 G HN 2.173 nan 8.290 nan 0.000 0.605 71 A N -0.599 122.250 122.820 0.048 0.000 2.327 71 A HA 0.702 5.022 4.320 -0.000 0.000 0.283 71 A C 1.476 179.083 177.584 0.037 0.000 1.127 71 A CA 0.364 52.431 52.037 0.050 0.000 0.810 71 A CB 1.387 20.413 19.000 0.043 0.000 1.066 71 A HN 1.672 nan 8.150 nan 0.000 0.492 72 V N 2.183 122.120 119.914 0.038 0.000 2.515 72 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 72 V C 2.770 178.871 176.094 0.011 0.000 1.058 72 V CA 2.678 64.987 62.300 0.015 0.000 1.064 72 V CB -1.008 30.823 31.823 0.014 0.000 0.675 72 V HN 1.112 nan 8.190 nan 0.000 0.461 73 T N -2.942 111.625 114.554 0.022 0.000 2.867 73 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 73 T C 1.949 176.664 174.700 0.026 0.000 1.057 73 T CA 1.667 63.781 62.100 0.022 0.000 1.136 73 T CB -0.355 68.530 68.868 0.029 0.000 0.874 73 T HN 0.415 nan 8.240 nan 0.000 0.466 74 S N 1.840 117.558 115.700 0.029 0.000 2.387 74 S HA 0.391 4.861 4.470 -0.000 0.000 0.226 74 S C 1.653 176.272 174.600 0.032 0.000 1.026 74 S CA 0.348 58.566 58.200 0.030 0.000 0.972 74 S CB -0.638 62.582 63.200 0.033 0.000 0.814 74 S HN 0.901 nan 8.310 nan 0.000 0.477 78 I N -0.317 120.296 120.570 0.072 0.000 2.179 78 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 78 I C 2.369 178.537 176.117 0.085 0.000 1.088 78 I CA 2.224 63.562 61.300 0.064 0.000 1.357 78 I CB -0.474 37.559 38.000 0.055 0.000 1.051 78 I HN 0.587 nan 8.210 nan 0.000 0.409 79 Y N 2.130 122.429 120.300 -0.001 0.000 2.114 79 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 79 Y C 2.214 178.131 175.900 0.028 0.000 1.165 79 Y CA 2.053 60.151 58.100 -0.002 0.000 1.148 79 Y CB -0.295 38.155 38.460 -0.016 0.000 0.972 79 Y HN 0.180 nan 8.280 nan 0.000 0.504 80 D N -0.253 120.232 120.400 0.141 0.000 2.117 80 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 80 D C 1.095 177.401 176.300 0.011 0.000 0.987 80 D CA 1.422 55.452 54.000 0.050 0.000 0.829 80 D CB -0.679 40.178 40.800 0.095 0.000 0.961 80 D HN 0.300 nan 8.370 nan 0.000 0.460 84 F N 3.397 123.297 119.950 -0.083 0.000 2.219 84 F HA 0.104 4.630 4.527 -0.000 0.000 0.294 84 F C 1.105 176.884 175.800 -0.036 0.000 1.086 84 F CA 0.624 58.597 58.000 -0.045 0.000 1.330 84 F CB 0.402 39.384 39.000 -0.030 0.000 1.047 84 F HN -0.145 nan 8.300 nan 0.000 0.495 85 V N 0.207 120.081 119.914 -0.068 0.000 2.811 85 V HA 0.099 4.219 4.120 -0.000 0.000 0.302 85 V C 1.428 177.416 176.094 -0.176 0.000 1.063 85 V CA -0.622 61.575 62.300 -0.173 0.000 1.088 85 V CB 1.080 32.888 31.823 -0.025 0.000 0.982 85 V HN 0.386 nan 8.190 nan 0.000 0.485 86 K N 2.477 122.762 120.400 -0.191 0.000 2.097 86 K HA 0.053 4.372 4.320 -0.000 0.000 0.206 86 K C -1.317 175.230 176.600 -0.089 0.000 1.049 86 K CA 0.594 56.795 56.287 -0.143 0.000 0.933 86 K CB -0.950 31.469 32.500 -0.135 0.000 0.717 86 K HN 0.722 nan 8.250 nan 0.000 0.442 87 P HA 0.020 nan 4.420 nan 0.000 0.271 87 P C -1.073 176.206 177.300 -0.036 0.000 1.218 87 P CA -0.038 63.033 63.100 -0.049 0.000 0.780 87 P CB 0.504 32.178 31.700 -0.044 0.000 0.901 88 D N 0.790 121.178 120.400 -0.021 0.000 2.455 88 D HA 0.072 4.712 4.640 -0.000 0.000 0.241 88 D C -0.305 175.996 176.300 0.001 0.000 1.138 88 D CA 0.383 54.379 54.000 -0.007 0.000 0.877 88 D CB 0.335 41.140 40.800 0.008 0.000 1.187 88 D HN -0.060 nan 8.370 nan 0.000 0.451 89 V N 4.172 124.087 119.914 0.001 0.000 2.311 89 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 89 V C 0.678 176.789 176.094 0.029 0.000 1.022 89 V CA -0.719 61.587 62.300 0.009 0.000 0.830 89 V CB 0.932 32.750 31.823 -0.009 0.000 1.012 89 V HN 0.342 nan 8.190 nan 0.000 0.452 90 R N 3.501 124.039 120.500 0.062 0.000 2.389 90 R HA 0.420 4.760 4.340 -0.000 0.000 0.295 90 R C 0.086 176.457 176.300 0.118 0.000 1.075 90 R CA -0.103 56.063 56.100 0.109 0.000 1.005 90 R CB 0.815 31.222 30.300 0.178 0.000 0.987 90 R HN 0.825 nan 8.270 nan 0.000 0.452 91 T N 2.697 117.303 114.554 0.088 0.000 2.779 91 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 91 T C -0.724 174.029 174.700 0.089 0.000 0.987 91 T CA -0.959 61.185 62.100 0.073 0.000 0.966 91 T CB 1.472 70.344 68.868 0.006 0.000 0.933 91 T HN 0.359 nan 8.240 nan 0.000 0.442 92 L N 3.388 124.663 121.223 0.087 0.000 2.381 92 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 92 L C -0.573 176.252 176.870 -0.076 0.000 0.988 92 L CA -0.896 53.933 54.840 -0.017 0.000 0.824 92 L CB 1.500 43.458 42.059 -0.168 0.000 1.263 92 L HN 1.064 nan 8.230 nan 0.000 0.410 93 C N 6.603 125.862 119.300 -0.069 0.000 2.256 93 C HA 0.365 4.825 4.460 -0.000 0.000 0.333 93 C C 1.874 176.826 174.990 -0.063 0.000 1.183 93 C CA -0.586 58.400 59.018 -0.052 0.000 1.692 93 C CB -1.471 26.248 27.740 -0.035 0.000 2.274 93 C HN 0.927 nan 8.230 nan 0.000 0.509 94 I N 4.022 124.552 120.570 -0.067 0.000 2.286 94 I HA 0.256 4.426 4.170 -0.000 0.000 0.245 94 I C 1.441 177.570 176.117 0.020 0.000 1.104 94 I CA 2.031 63.308 61.300 -0.038 0.000 1.397 94 I CB -0.291 37.690 38.000 -0.032 0.000 1.072 94 I HN 0.646 nan 8.210 nan 0.000 0.417 95 G N -0.119 108.703 108.800 0.037 0.000 2.522 95 G HA2 0.332 4.292 3.960 -0.000 0.000 0.177 95 G HA3 0.332 4.292 3.960 -0.000 0.000 0.177 95 G C -0.013 174.917 174.900 0.049 0.000 1.298 95 G CA -0.186 44.946 45.100 0.053 0.000 0.670 95 G HN 0.353 nan 8.290 nan 0.000 0.664 96 Q N -0.077 119.754 119.800 0.051 0.000 2.342 96 Q HA 0.705 5.045 4.340 -0.000 0.000 0.267 96 Q C -1.215 174.804 176.000 0.031 0.000 1.038 96 Q CA -0.686 55.147 55.803 0.050 0.000 0.832 96 Q CB 2.631 31.406 28.738 0.062 0.000 1.323 96 Q HN 0.436 nan 8.270 nan 0.000 0.448 97 A N 1.406 124.235 122.820 0.015 0.000 2.855 97 A HA 0.702 5.022 4.320 -0.000 0.000 0.313 97 A C -0.563 176.992 177.584 -0.049 0.000 1.173 97 A CA -0.369 51.660 52.037 -0.014 0.000 0.753 97 A CB 0.404 19.390 19.000 -0.023 0.000 1.200 97 A HN 0.756 nan 8.150 nan 0.000 0.442 98 A N 0.867 123.654 122.820 -0.055 0.000 2.260 98 A HA 0.608 4.928 4.320 -0.000 0.000 0.278 98 A C 1.853 179.314 177.584 -0.205 0.000 1.269 98 A CA 0.617 52.575 52.037 -0.131 0.000 0.824 98 A CB -0.299 18.654 19.000 -0.078 0.000 1.238 98 A HN 1.295 nan 8.150 nan 0.000 0.507 99 S N -1.133 114.330 115.700 -0.395 0.000 2.369 99 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 99 S C 2.132 176.598 174.600 -0.224 0.000 1.043 99 S CA 2.442 60.363 58.200 -0.466 0.000 1.074 99 S CB -0.805 61.800 63.200 -0.992 0.000 0.962 99 S HN 1.209 nan 8.310 nan 0.000 0.433 100 A N 0.740 123.473 122.820 -0.145 0.000 1.883 100 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 100 A C 2.398 179.952 177.584 -0.051 0.000 1.186 100 A CA 2.092 54.090 52.037 -0.065 0.000 0.624 100 A CB -1.703 17.286 19.000 -0.019 0.000 0.822 100 A HN 0.665 nan 8.150 nan 0.000 0.444 101 G N -0.723 108.048 108.800 -0.048 0.000 2.418 101 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 101 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 101 G C 1.747 176.621 174.900 -0.044 0.000 1.158 101 G CA 1.487 46.569 45.100 -0.030 0.000 0.771 101 G HN 0.850 nan 8.290 nan 0.000 0.545 102 A N 0.534 123.308 122.820 -0.076 0.000 1.940 102 A HA 0.010 4.329 4.320 -0.000 0.000 0.219 102 A C 2.353 179.896 177.584 -0.068 0.000 1.176 102 A CA 1.743 53.732 52.037 -0.079 0.000 0.631 102 A CB -0.453 18.478 19.000 -0.116 0.000 0.814 102 A HN 0.493 nan 8.150 nan 0.000 0.446 103 L N -0.049 121.128 121.223 -0.078 0.000 2.012 103 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 103 L C 2.275 179.123 176.870 -0.035 0.000 1.073 103 L CA 1.950 56.741 54.840 -0.082 0.000 0.748 103 L CB -0.478 41.521 42.059 -0.100 0.000 0.891 103 L HN 0.425 nan 8.230 nan 0.000 0.431 104 L N -1.389 119.833 121.223 -0.002 0.000 2.093 104 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 104 L C 2.517 179.384 176.870 -0.004 0.000 1.085 104 L CA 0.948 55.807 54.840 0.033 0.000 0.755 104 L CB -0.794 41.283 42.059 0.030 0.000 0.904 104 L HN 0.371 nan 8.230 nan 0.000 0.435 105 L N 0.680 121.889 121.223 -0.022 0.000 2.017 105 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 105 L C 2.598 179.437 176.870 -0.051 0.000 1.073 105 L CA 2.094 56.913 54.840 -0.034 0.000 0.745 105 L CB -0.660 41.376 42.059 -0.038 0.000 0.894 105 L HN 0.131 nan 8.230 nan 0.000 0.432 106 A N -0.853 121.935 122.820 -0.054 0.000 2.014 106 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 106 A C 2.124 179.609 177.584 -0.165 0.000 1.163 106 A CA 1.065 53.071 52.037 -0.051 0.000 0.652 106 A CB -1.252 17.741 19.000 -0.013 0.000 0.808 106 A HN 0.534 nan 8.150 nan 0.000 0.449 107 G N -0.312 108.351 108.800 -0.229 0.000 2.985 107 G HA2 0.375 4.335 3.960 -0.000 0.000 0.209 107 G HA3 0.375 4.335 3.960 -0.000 0.000 0.209 107 G C 0.787 175.572 174.900 -0.192 0.000 1.165 107 G CA 0.455 45.303 45.100 -0.421 0.000 0.776 107 G HN 0.696 nan 8.290 nan 0.000 0.541 108 G N -0.062 108.686 108.800 -0.087 0.000 2.699 108 G HA2 0.470 4.430 3.960 -0.000 0.000 0.246 108 G HA3 0.470 4.430 3.960 -0.000 0.000 0.246 108 G C 0.554 175.463 174.900 0.015 0.000 1.219 108 G CA 0.157 45.237 45.100 -0.034 0.000 0.866 108 G HN 0.553 nan 8.290 nan 0.000 0.572 109 A N 0.464 123.294 122.820 0.016 0.000 2.531 109 A HA 0.293 4.613 4.320 -0.000 0.000 0.236 109 A C 0.852 178.454 177.584 0.030 0.000 1.062 109 A CA 0.048 52.105 52.037 0.033 0.000 0.760 109 A CB 0.146 19.160 19.000 0.022 0.000 0.995 109 A HN 0.632 nan 8.150 nan 0.000 0.501 110 K N 0.806 121.231 120.400 0.040 0.000 2.484 110 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 110 K C 1.263 177.869 176.600 0.010 0.000 1.013 110 K CA 1.103 57.406 56.287 0.027 0.000 1.029 110 K CB 0.142 32.654 32.500 0.022 0.000 0.902 110 K HN 1.472 nan 8.250 nan 0.000 0.481 111 G N 2.794 111.587 108.800 -0.011 0.000 2.184 111 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 111 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 111 G C 0.315 175.200 174.900 -0.025 0.000 0.975 111 G CA 0.435 45.531 45.100 -0.006 0.000 0.642 111 G HN 0.630 nan 8.290 nan 0.000 0.536 112 K N 0.014 120.364 120.400 -0.083 0.000 2.896 112 K HA 0.294 4.613 4.320 -0.000 0.000 0.210 112 K C 0.432 176.825 176.600 -0.345 0.000 1.116 112 K CA -0.334 55.910 56.287 -0.071 0.000 1.050 112 K CB 0.696 33.241 32.500 0.074 0.000 0.812 112 K HN 0.296 nan 8.250 nan 0.000 0.462 113 R N 1.005 121.104 120.500 -0.669 0.000 2.494 113 R HA 0.426 4.766 4.340 -0.000 0.000 0.305 113 R C -0.613 175.186 176.300 -0.835 0.000 0.959 113 R CA -0.676 55.102 56.100 -0.535 0.000 0.864 113 R CB 1.340 31.496 30.300 -0.239 0.000 1.159 113 R HN 0.149 nan 8.270 nan 0.000 0.446 114 H N 0.360 119.318 119.070 -0.186 0.000 3.016 114 H HA 0.448 5.004 4.556 -0.000 0.000 0.362 114 H C -0.589 174.571 175.328 -0.280 0.000 1.233 114 H CA -0.933 54.893 56.048 -0.370 0.000 1.124 114 H CB 1.928 31.250 29.762 -0.734 0.000 1.850 114 H HN 0.819 nan 8.280 nan 0.000 0.549 115 C N 0.622 119.823 119.300 -0.165 0.000 3.259 115 C HA 0.814 5.274 4.460 -0.000 0.000 0.328 115 C C -0.422 174.499 174.990 -0.115 0.000 1.425 115 C CA -0.863 58.086 59.018 -0.115 0.000 1.465 115 C CB 0.616 28.310 27.740 -0.078 0.000 1.890 115 C HN 0.670 nan 8.230 nan 0.000 0.450 116 L N 0.720 121.912 121.223 -0.051 0.000 2.365 116 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 116 L C -1.485 175.364 176.870 -0.034 0.000 1.033 116 L CA -1.857 52.978 54.840 -0.009 0.000 0.802 116 L CB 1.401 43.478 42.059 0.030 0.000 1.267 116 L HN 0.429 nan 8.230 nan 0.000 0.457 117 P HA -0.126 nan 4.420 nan 0.000 0.218 117 P C 0.513 177.604 177.300 -0.349 0.000 1.148 117 P CA 1.566 64.535 63.100 -0.218 0.000 0.822 117 P CB 0.129 31.654 31.700 -0.293 0.000 0.784 118 H N -2.601 116.468 119.070 -0.002 0.000 2.542 118 H HA 0.287 4.843 4.556 -0.000 0.000 0.283 118 H C 0.354 175.680 175.328 -0.004 0.000 1.059 118 H CA -0.236 55.809 56.048 -0.005 0.000 1.162 118 H CB -0.184 29.576 29.762 -0.002 0.000 1.539 118 H HN -0.054 nan 8.280 nan 0.000 0.543 119 S N 0.588 116.325 115.700 0.061 0.000 2.558 119 S HA 0.046 4.516 4.470 -0.000 0.000 0.287 119 S C 0.543 175.165 174.600 0.035 0.000 1.321 119 S CA -0.041 58.183 58.200 0.039 0.000 1.048 119 S CB 0.706 63.908 63.200 0.004 0.000 0.844 119 S HN 0.397 nan 8.310 nan 0.000 0.512 120 S N 2.538 118.267 115.700 0.049 0.000 2.566 120 S HA 0.559 5.029 4.470 -0.000 0.000 0.324 120 S C -0.370 174.273 174.600 0.071 0.000 1.081 120 S CA -0.722 57.523 58.200 0.076 0.000 1.105 120 S CB 0.159 63.422 63.200 0.106 0.000 0.981 120 S HN 0.415 nan 8.310 nan 0.000 0.464 124 H N 2.554 121.571 119.070 -0.088 0.000 2.981 124 H HA 0.442 4.997 4.556 -0.000 0.000 0.327 124 H C -1.751 173.543 175.328 -0.057 0.000 1.342 124 H CA -1.004 55.000 56.048 -0.074 0.000 1.123 124 H CB 1.670 31.381 29.762 -0.084 0.000 1.851 124 H HN 0.863 nan 8.280 nan 0.000 0.531 125 Q N 1.333 121.249 119.800 0.193 0.000 2.443 125 Q HA 0.374 4.714 4.340 -0.000 0.000 0.232 125 Q C 0.204 176.281 176.000 0.130 0.000 1.026 125 Q CA -0.697 55.167 55.803 0.101 0.000 0.924 125 Q CB 1.290 30.043 28.738 0.025 0.000 1.256 125 Q HN 0.506 nan 8.270 nan 0.000 0.519 126 V N 0.150 120.106 119.914 0.070 0.000 2.872 126 V HA 0.237 4.357 4.120 -0.000 0.000 0.307 126 V C -0.075 176.026 176.094 0.012 0.000 1.072 126 V CA -0.356 61.978 62.300 0.057 0.000 1.148 126 V CB -0.196 31.646 31.823 0.033 0.000 0.954 126 V HN 0.686 nan 8.190 nan 0.000 0.490 127 L N 4.064 125.293 121.223 0.010 0.000 2.332 127 L HA 1.006 5.346 4.340 -0.000 0.000 0.269 127 L C 0.716 177.593 176.870 0.013 0.000 1.016 127 L CA 0.168 55.000 54.840 -0.014 0.000 0.809 127 L CB 1.760 43.798 42.059 -0.034 0.000 1.280 127 L HN 1.113 nan 8.230 nan 0.000 0.447 128 G N -0.511 108.297 108.800 0.014 0.000 2.435 128 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 128 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 128 G C -1.207 173.713 174.900 0.034 0.000 1.240 128 G CA 0.038 45.158 45.100 0.033 0.000 0.872 128 G HN 0.991 nan 8.290 nan 0.000 0.480 129 G N -2.014 106.821 108.800 0.059 0.000 2.358 129 G HA2 0.609 4.569 3.960 -0.000 0.000 0.301 129 G HA3 0.609 4.569 3.960 -0.000 0.000 0.301 129 G C -2.226 172.738 174.900 0.107 0.000 1.539 129 G CA 0.077 45.214 45.100 0.062 0.000 0.893 129 G HN 1.806 nan 8.290 nan 0.000 0.636 130 Y N -0.020 120.241 120.300 -0.066 0.000 2.609 130 Y HA 0.780 5.330 4.550 -0.000 0.000 0.336 130 Y C -0.929 174.914 175.900 -0.095 0.000 1.129 130 Y CA -0.771 57.249 58.100 -0.132 0.000 1.040 130 Y CB 2.424 40.758 38.460 -0.209 0.000 1.310 130 Y HN 0.762 nan 8.280 nan 0.000 0.460 131 Q N 2.898 122.177 119.800 -0.868 0.000 2.305 131 Q HA 0.690 5.030 4.340 -0.000 0.000 0.271 131 Q C -0.876 174.706 176.000 -0.696 0.000 1.046 131 Q CA -0.187 55.309 55.803 -0.510 0.000 0.798 131 Q CB 2.213 30.758 28.738 -0.323 0.000 1.286 131 Q HN 1.132 nan 8.270 nan 0.000 0.435 132 G N 1.897 110.590 108.800 -0.179 0.000 2.367 132 G HA2 0.004 3.964 3.960 -0.000 0.000 0.272 132 G HA3 0.004 3.964 3.960 -0.000 0.000 0.272 132 G C -1.489 173.486 174.900 0.125 0.000 1.271 132 G CA -0.900 44.204 45.100 0.007 0.000 0.893 132 G HN 0.528 nan 8.290 nan 0.000 0.485 133 Q N 0.121 120.012 119.800 0.153 0.000 2.373 133 Q HA 0.393 4.733 4.340 -0.000 0.000 0.255 133 Q C 1.719 177.788 176.000 0.115 0.000 0.980 133 Q CA 0.233 56.100 55.803 0.107 0.000 0.882 133 Q CB 1.281 30.071 28.738 0.086 0.000 1.249 133 Q HN 0.890 nan 8.270 nan 0.000 0.438 134 G N 1.534 110.378 108.800 0.073 0.000 2.574 134 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 134 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 134 G C 1.217 176.144 174.900 0.044 0.000 1.173 134 G CA 1.685 46.818 45.100 0.056 0.000 0.772 134 G HN 0.652 nan 8.290 nan 0.000 0.585 135 T N 0.876 115.452 114.554 0.037 0.000 2.699 135 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 135 T C 1.967 176.671 174.700 0.007 0.000 1.036 135 T CA 1.663 63.775 62.100 0.019 0.000 1.147 135 T CB -0.290 68.589 68.868 0.019 0.000 0.862 135 T HN 0.281 nan 8.240 nan 0.000 0.446 136 D N 0.570 120.989 120.400 0.032 0.000 2.162 136 D HA 0.089 4.729 4.640 -0.000 0.000 0.203 136 D C 2.140 178.351 176.300 -0.148 0.000 0.967 136 D CA 0.498 54.486 54.000 -0.021 0.000 0.840 136 D CB -0.259 40.594 40.800 0.089 0.000 0.972 136 D HN 0.363 nan 8.370 nan 0.000 0.482 137 I N 1.264 121.824 120.570 -0.016 0.000 2.208 137 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 137 I C 2.390 178.493 176.117 -0.023 0.000 1.097 137 I CA 1.017 62.323 61.300 0.011 0.000 1.363 137 I CB -0.091 37.977 38.000 0.113 0.000 1.051 137 I HN -0.057 nan 8.210 nan 0.000 0.413 138 Q N 0.387 120.176 119.800 -0.018 0.000 2.079 138 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 138 Q C 2.309 178.273 176.000 -0.059 0.000 0.974 138 Q CA 1.544 57.331 55.803 -0.026 0.000 0.840 138 Q CB -0.351 28.377 28.738 -0.018 0.000 0.898 138 Q HN 0.570 nan 8.270 nan 0.000 0.430 139 I N 0.233 120.746 120.570 -0.095 0.000 2.286 139 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 139 I C 2.247 178.210 176.117 -0.258 0.000 1.115 139 I CA 1.135 62.332 61.300 -0.172 0.000 1.392 139 I CB -0.258 37.614 38.000 -0.214 0.000 1.065 139 I HN 0.289 nan 8.210 nan 0.000 0.418 140 H N 0.013 118.931 119.070 -0.252 0.000 2.448 140 H HA 0.109 4.665 4.556 -0.000 0.000 0.292 140 H C 2.361 177.623 175.328 -0.110 0.000 1.035 140 H CA 1.090 57.005 56.048 -0.222 0.000 1.349 140 H CB 0.153 29.677 29.762 -0.396 0.000 1.425 140 H HN 0.315 nan 8.280 nan 0.000 0.539 141 A N 1.813 124.643 122.820 0.016 0.000 1.883 141 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 141 A C 2.323 179.900 177.584 -0.011 0.000 1.186 141 A CA 1.637 53.681 52.037 0.011 0.000 0.624 141 A CB -0.329 18.676 19.000 0.008 0.000 0.822 141 A HN 0.286 nan 8.150 nan 0.000 0.444 142 K N -1.158 119.220 120.400 -0.036 0.000 2.057 142 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 142 K C 2.391 178.964 176.600 -0.045 0.000 1.049 142 K CA 1.619 57.881 56.287 -0.042 0.000 0.931 142 K CB -0.122 32.346 32.500 -0.055 0.000 0.714 142 K HN 0.506 nan 8.250 nan 0.000 0.440 143 Q N 0.669 120.429 119.800 -0.067 0.000 2.079 143 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 143 Q C 1.760 177.747 176.000 -0.022 0.000 0.974 143 Q CA 1.974 57.742 55.803 -0.060 0.000 0.840 143 Q CB -0.378 28.299 28.738 -0.102 0.000 0.898 143 Q HN 0.154 nan 8.270 nan 0.000 0.430 144 T N 0.323 114.876 114.554 -0.001 0.000 2.759 144 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 144 T C 1.508 176.209 174.700 0.002 0.000 1.042 144 T CA 1.477 63.585 62.100 0.013 0.000 1.140 144 T CB -0.243 68.643 68.868 0.029 0.000 0.864 144 T HN 0.351 nan 8.240 nan 0.000 0.455 145 Q N 1.446 121.243 119.800 -0.006 0.000 2.079 145 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 145 Q C 2.247 178.240 176.000 -0.012 0.000 0.974 145 Q CA 1.628 57.426 55.803 -0.009 0.000 0.840 145 Q CB -0.285 28.446 28.738 -0.012 0.000 0.898 145 Q HN 0.522 nan 8.270 nan 0.000 0.430 146 R N -0.802 119.688 120.500 -0.017 0.000 2.083 146 R HA -0.127 4.212 4.340 -0.000 0.000 0.237 146 R C 1.963 178.254 176.300 -0.014 0.000 1.137 146 R CA 1.849 57.938 56.100 -0.017 0.000 0.951 146 R CB -0.492 29.794 30.300 -0.023 0.000 0.851 146 R HN 0.238 nan 8.270 nan 0.000 0.434 147 V N 0.521 120.429 119.914 -0.011 0.000 2.343 147 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 147 V C 2.454 178.541 176.094 -0.011 0.000 1.051 147 V CA 2.036 64.330 62.300 -0.010 0.000 1.036 147 V CB -0.531 31.292 31.823 -0.000 0.000 0.654 147 V HN 0.530 nan 8.190 nan 0.000 0.451 148 S N -0.106 115.590 115.700 -0.006 0.000 2.370 148 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 148 S C 1.748 176.340 174.600 -0.013 0.000 1.033 148 S CA 2.030 60.226 58.200 -0.006 0.000 1.011 148 S CB -0.452 62.747 63.200 -0.003 0.000 0.852 148 S HN 0.668 nan 8.310 nan 0.000 0.457 149 D N 0.973 121.365 120.400 -0.014 0.000 2.144 149 D HA -0.074 4.565 4.640 -0.000 0.000 0.200 149 D C 2.265 178.553 176.300 -0.021 0.000 0.978 149 D CA 1.018 55.008 54.000 -0.016 0.000 0.833 149 D CB -0.545 40.246 40.800 -0.014 0.000 0.961 149 D HN 0.607 nan 8.370 nan 0.000 0.470 150 Q N -0.038 119.747 119.800 -0.024 0.000 2.096 150 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 150 Q C 2.237 178.201 176.000 -0.059 0.000 0.982 150 Q CA 0.686 56.468 55.803 -0.035 0.000 0.850 150 Q CB -0.164 28.554 28.738 -0.034 0.000 0.901 150 Q HN 0.203 nan 8.270 nan 0.000 0.422 151 L N 1.431 122.620 121.223 -0.055 0.000 2.017 151 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 151 L C 1.581 178.419 176.870 -0.054 0.000 1.073 151 L CA 1.810 56.607 54.840 -0.071 0.000 0.745 151 L CB -0.619 41.412 42.059 -0.047 0.000 0.894 151 L HN 0.119 nan 8.230 nan 0.000 0.432 152 N N -0.177 118.505 118.700 -0.030 0.000 2.120 152 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 152 N C 1.815 177.318 175.510 -0.011 0.000 1.024 152 N CA 1.774 54.815 53.050 -0.015 0.000 0.852 152 N CB -0.360 38.120 38.487 -0.013 0.000 1.003 152 N HN 0.600 nan 8.380 nan 0.000 0.424 153 Q N 0.334 120.123 119.800 -0.018 0.000 2.079 153 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 153 Q C 2.156 178.157 176.000 0.001 0.000 0.974 153 Q CA 0.851 56.648 55.803 -0.010 0.000 0.840 153 Q CB -0.083 28.649 28.738 -0.010 0.000 0.898 153 Q HN 0.390 nan 8.270 nan 0.000 0.430 154 I N 0.597 121.149 120.570 -0.028 0.000 2.179 154 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 154 I C 2.166 178.334 176.117 0.085 0.000 1.088 154 I CA 1.162 62.451 61.300 -0.018 0.000 1.357 154 I CB -0.270 37.551 38.000 -0.299 0.000 1.051 154 I HN 0.193 nan 8.210 nan 0.000 0.409 155 L N 0.450 121.688 121.223 0.025 0.000 2.046 155 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 155 L C 2.854 179.781 176.870 0.095 0.000 1.077 155 L CA 1.341 56.225 54.840 0.075 0.000 0.747 155 L CB -0.753 41.342 42.059 0.060 0.000 0.896 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 A N 0.214 123.063 122.820 0.048 0.000 1.902 156 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 156 A C 2.396 179.984 177.584 0.005 0.000 1.181 156 A CA 1.994 54.040 52.037 0.015 0.000 0.623 156 A CB -0.467 18.529 19.000 -0.006 0.000 0.818 156 A HN 0.357 nan 8.150 nan 0.000 0.443 157 K N -1.169 119.236 120.400 0.008 0.000 2.032 157 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 157 K C 1.873 178.401 176.600 -0.121 0.000 1.048 157 K CA 1.833 58.078 56.287 -0.070 0.000 0.927 157 K CB -0.321 32.121 32.500 -0.096 0.000 0.712 157 K HN 0.691 nan 8.250 nan 0.000 0.441 158 H N -0.988 118.103 119.070 0.036 0.000 2.497 158 H HA 0.001 4.557 4.556 -0.000 0.000 0.282 158 H C 2.036 177.379 175.328 0.024 0.000 1.003 158 H CA 1.627 57.701 56.048 0.044 0.000 1.307 158 H CB 0.448 30.255 29.762 0.076 0.000 1.437 158 H HN 0.501 nan 8.280 nan 0.000 0.544 159 T N -3.324 111.300 114.554 0.116 0.000 3.044 159 T HA 0.203 4.553 4.350 -0.000 0.000 0.255 159 T C 1.861 176.540 174.700 -0.035 0.000 1.073 159 T CA 0.957 63.086 62.100 0.049 0.000 1.125 159 T CB 0.313 69.207 68.868 0.042 0.000 0.908 159 T HN 0.425 nan 8.240 nan 0.000 0.480 160 G N 1.364 110.138 108.800 -0.043 0.000 2.194 160 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 160 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 160 G C 0.143 174.986 174.900 -0.095 0.000 0.987 160 G CA -0.033 45.027 45.100 -0.066 0.000 0.635 160 G HN 0.590 nan 8.290 nan 0.000 0.520 161 K N 1.324 121.645 120.400 -0.133 0.000 2.219 161 K HA 0.327 4.647 4.320 -0.000 0.000 0.258 161 K C 0.056 176.603 176.600 -0.089 0.000 1.008 161 K CA -0.459 55.732 56.287 -0.159 0.000 0.928 161 K CB 0.452 32.791 32.500 -0.270 0.000 0.983 161 K HN 0.211 nan 8.250 nan 0.000 0.484 162 D N 1.450 121.804 120.400 -0.078 0.000 2.399 162 D HA 0.018 4.658 4.640 -0.000 0.000 0.241 162 D C 1.650 177.927 176.300 -0.038 0.000 1.133 162 D CA 0.009 53.979 54.000 -0.050 0.000 0.890 162 D CB 0.717 41.491 40.800 -0.044 0.000 1.201 162 D HN 0.354 nan 8.370 nan 0.000 0.432 163 I N 0.864 121.418 120.570 -0.027 0.000 2.264 163 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 163 I C 2.273 178.379 176.117 -0.019 0.000 1.111 163 I CA 1.192 62.481 61.300 -0.018 0.000 1.382 163 I CB -0.079 37.912 38.000 -0.016 0.000 1.060 163 I HN 0.519 nan 8.210 nan 0.000 0.418 164 E N 1.126 121.313 120.200 -0.022 0.000 2.110 164 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 164 E C 2.264 178.849 176.600 -0.025 0.000 0.988 164 E CA 1.097 57.484 56.400 -0.022 0.000 0.804 164 E CB 0.052 29.739 29.700 -0.021 0.000 0.745 164 E HN 0.222 nan 8.360 nan 0.000 0.458 165 R N 0.287 120.769 120.500 -0.030 0.000 2.073 165 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 165 R C 2.067 178.355 176.300 -0.019 0.000 1.120 165 R CA 1.595 57.676 56.100 -0.033 0.000 0.967 165 R CB -0.713 29.555 30.300 -0.052 0.000 0.862 165 R HN 0.124 nan 8.270 nan 0.000 0.436 166 V N 1.091 121.005 119.914 -0.001 0.000 2.358 166 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 166 V C 2.340 178.424 176.094 -0.017 0.000 1.047 166 V CA 2.183 64.502 62.300 0.032 0.000 1.035 166 V CB -0.605 31.244 31.823 0.044 0.000 0.658 166 V HN 0.496 nan 8.190 nan 0.000 0.452 167 E N 0.422 120.609 120.200 -0.021 0.000 2.058 167 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 167 E C 2.349 178.923 176.600 -0.043 0.000 0.997 167 E CA 1.733 58.117 56.400 -0.027 0.000 0.801 167 E CB -0.108 29.580 29.700 -0.021 0.000 0.746 167 E HN 0.562 nan 8.360 nan 0.000 0.450 168 K N 0.279 120.650 120.400 -0.049 0.000 2.026 168 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 168 K C 1.637 178.171 176.600 -0.111 0.000 1.048 168 K CA 1.847 58.098 56.287 -0.060 0.000 0.929 168 K CB -0.037 32.434 32.500 -0.047 0.000 0.713 168 K HN 0.061 nan 8.250 nan 0.000 0.439 169 D N 0.184 120.472 120.400 -0.186 0.000 2.144 169 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 169 D C 1.686 177.781 176.300 -0.341 0.000 0.984 169 D CA 1.835 55.572 54.000 -0.437 0.000 0.834 169 D CB -0.241 40.164 40.800 -0.659 0.000 0.955 169 D HN 0.490 nan 8.370 nan 0.000 0.465 170 T N -2.080 112.374 114.554 -0.167 0.000 3.129 170 T HA 0.000 4.350 4.350 -0.000 0.000 0.251 170 T C 1.421 176.111 174.700 -0.016 0.000 1.117 170 T CA -0.036 62.024 62.100 -0.066 0.000 1.034 170 T CB -0.047 68.802 68.868 -0.032 0.000 0.968 170 T HN 0.062 nan 8.240 nan 0.000 0.526 171 N N 1.411 120.089 118.700 -0.036 0.000 2.149 171 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 171 N C 0.547 176.055 175.510 -0.003 0.000 1.019 171 N CA 0.821 53.861 53.050 -0.017 0.000 0.857 171 N CB 0.180 38.655 38.487 -0.021 0.000 0.997 171 N HN 0.493 nan 8.380 nan 0.000 0.426 172 R N 0.168 120.676 120.500 0.014 0.000 2.867 172 R HA 0.204 4.544 4.340 -0.000 0.000 0.268 172 R C -1.259 175.078 176.300 0.061 0.000 1.014 172 R CA -0.833 55.284 56.100 0.028 0.000 0.946 172 R CB 0.907 31.230 30.300 0.038 0.000 1.208 172 R HN 0.044 nan 8.270 nan 0.000 0.477 173 D N 1.685 122.112 120.400 0.045 0.000 2.586 173 D HA -0.126 4.514 4.640 -0.000 0.000 0.234 173 D C -0.808 175.493 176.300 0.002 0.000 1.132 173 D CA 1.272 55.268 54.000 -0.008 0.000 0.860 173 D CB 0.174 40.939 40.800 -0.058 0.000 1.159 173 D HN 0.286 nan 8.370 nan 0.000 0.490 174 Y N 3.824 123.973 120.300 -0.251 0.000 2.526 174 Y HA 0.296 4.845 4.550 -0.000 0.000 0.328 174 Y C -1.304 174.435 175.900 -0.267 0.000 0.995 174 Y CA -1.120 56.873 58.100 -0.178 0.000 1.304 174 Y CB 0.063 38.432 38.460 -0.152 0.000 1.096 174 Y HN 0.120 nan 8.280 nan 0.000 0.499 175 F N 5.971 125.738 119.950 -0.304 0.000 2.412 175 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 175 F C -0.684 174.843 175.800 -0.455 0.000 1.102 175 F CA -0.258 57.569 58.000 -0.289 0.000 1.196 175 F CB 0.767 39.667 39.000 -0.167 0.000 1.144 175 F HN 0.262 nan 8.300 nan 0.000 0.541 176 L N 2.441 123.572 121.223 -0.155 0.000 2.362 176 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 176 L C 0.231 177.061 176.870 -0.066 0.000 0.998 176 L CA -0.775 53.953 54.840 -0.186 0.000 0.820 176 L CB 1.883 43.810 42.059 -0.220 0.000 1.270 176 L HN 0.683 nan 8.230 nan 0.000 0.415 177 T N -0.443 114.074 114.554 -0.061 0.000 2.856 177 T HA 0.185 4.535 4.350 -0.000 0.000 0.306 177 T C -1.833 172.843 174.700 -0.041 0.000 1.062 177 T CA -1.126 60.948 62.100 -0.043 0.000 1.083 177 T CB 0.651 69.493 68.868 -0.043 0.000 0.984 177 T HN 0.394 nan 8.240 nan 0.000 0.542 178 P HA -0.156 nan 4.420 nan 0.000 0.217 178 P C 1.368 178.647 177.300 -0.034 0.000 1.158 178 P CA 1.367 64.439 63.100 -0.048 0.000 0.887 178 P CB 0.031 31.690 31.700 -0.068 0.000 0.792 179 E N -0.386 119.796 120.200 -0.031 0.000 2.051 179 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 179 E C 1.983 178.588 176.600 0.009 0.000 0.991 179 E CA 1.236 57.628 56.400 -0.013 0.000 0.799 179 E CB -0.783 28.909 29.700 -0.013 0.000 0.748 179 E HN 0.414 nan 8.360 nan 0.000 0.449 180 E N 0.068 120.271 120.200 0.006 0.000 2.160 180 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 180 E C 1.899 178.545 176.600 0.076 0.000 0.991 180 E CA 0.944 57.365 56.400 0.036 0.000 0.810 180 E CB -0.122 29.574 29.700 -0.006 0.000 0.742 180 E HN 0.285 nan 8.360 nan 0.000 0.466 181 A N 0.596 123.436 122.820 0.034 0.000 1.970 181 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 181 A C 2.403 180.035 177.584 0.080 0.000 1.170 181 A CA 0.578 52.648 52.037 0.055 0.000 0.645 181 A CB -0.230 18.767 19.000 -0.006 0.000 0.816 181 A HN 0.094 nan 8.150 nan 0.000 0.447 182 V N 0.244 120.182 119.914 0.040 0.000 2.307 182 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 182 V C 2.600 178.726 176.094 0.053 0.000 1.045 182 V CA 2.409 64.726 62.300 0.028 0.000 1.024 182 V CB -0.614 31.212 31.823 0.006 0.000 0.651 182 V HN 0.776 nan 8.190 nan 0.000 0.449 183 E N -0.332 119.909 120.200 0.068 0.000 2.160 183 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 183 E C 1.999 178.659 176.600 0.100 0.000 0.991 183 E CA 1.717 58.160 56.400 0.072 0.000 0.810 183 E CB -0.457 29.289 29.700 0.077 0.000 0.742 183 E HN 0.692 nan 8.360 nan 0.000 0.466 184 Y N -0.850 119.468 120.300 0.029 0.000 2.395 184 Y HA 0.109 4.659 4.550 -0.000 0.000 0.293 184 Y C 1.584 177.502 175.900 0.030 0.000 1.123 184 Y CA 1.693 59.821 58.100 0.046 0.000 1.227 184 Y CB 0.461 38.968 38.460 0.080 0.000 1.012 184 Y HN 0.208 nan 8.280 nan 0.000 0.552 185 G N -0.870 108.010 108.800 0.134 0.000 2.184 185 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 185 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 185 G C 0.933 175.903 174.900 0.116 0.000 0.995 185 G CA 0.306 45.448 45.100 0.071 0.000 0.651 185 G HN 0.367 nan 8.290 nan 0.000 0.511 186 L N 0.452 121.782 121.223 0.179 0.000 2.141 186 L HA 0.294 4.634 4.340 -0.000 0.000 0.209 186 L C 1.726 178.612 176.870 0.026 0.000 1.094 186 L CA 1.677 56.586 54.840 0.115 0.000 0.763 186 L CB -0.239 41.877 42.059 0.095 0.000 0.908 186 L HN 0.641 nan 8.230 nan 0.000 0.437 187 I N -6.259 114.311 120.570 0.001 0.000 3.145 187 I HA 0.353 4.523 4.170 -0.000 0.000 0.313 187 I C -0.176 175.895 176.117 -0.078 0.000 1.122 187 I CA -0.831 60.424 61.300 -0.075 0.000 0.987 187 I CB 1.720 39.659 38.000 -0.101 0.000 1.236 187 I HN -0.236 nan 8.210 nan 0.000 0.453 188 D N 1.040 121.347 120.400 -0.154 0.000 2.338 188 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 188 D C 0.429 176.696 176.300 -0.055 0.000 0.967 188 D CA 1.097 55.035 54.000 -0.103 0.000 0.896 188 D CB 0.687 41.403 40.800 -0.139 0.000 1.028 188 D HN 0.715 nan 8.370 nan 0.000 0.493 189 S N -0.382 115.274 115.700 -0.073 0.000 2.596 189 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 189 S C -0.898 173.613 174.600 -0.148 0.000 1.155 189 S CA -0.904 57.279 58.200 -0.028 0.000 0.827 189 S CB 1.771 65.019 63.200 0.081 0.000 1.130 189 S HN -0.006 nan 8.310 nan 0.000 0.467 190 I N 1.577 122.069 120.570 -0.130 0.000 2.377 190 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 190 I C -1.169 174.895 176.117 -0.089 0.000 0.987 190 I CA -0.639 60.562 61.300 -0.165 0.000 1.185 190 I CB 1.033 38.991 38.000 -0.070 0.000 1.341 190 I HN 0.476 nan 8.210 nan 0.000 0.455 191 F N 5.240 125.176 119.950 -0.023 0.000 2.410 191 F HA 0.323 4.850 4.527 -0.000 0.000 0.349 191 F C 1.041 176.816 175.800 -0.043 0.000 1.117 191 F CA -0.999 56.967 58.000 -0.056 0.000 1.104 191 F CB 1.145 40.083 39.000 -0.103 0.000 1.122 191 F HN 0.416 nan 8.300 nan 0.000 0.483 192 K N 2.212 122.710 120.400 0.163 0.000 1.995 192 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 192 K C -0.237 176.405 176.600 0.070 0.000 1.041 192 K CA 1.589 57.925 56.287 0.082 0.000 0.942 192 K CB 0.052 32.581 32.500 0.049 0.000 0.731 192 K HN 0.623 nan 8.250 nan 0.000 0.439 193 E N -0.321 119.900 120.200 0.034 0.000 2.320 193 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 193 E C -1.190 175.342 176.600 -0.113 0.000 0.923 193 E CA -1.027 55.364 56.400 -0.015 0.000 0.796 193 E CB 1.248 30.935 29.700 -0.022 0.000 1.262 193 E HN 0.178 nan 8.360 nan 0.000 0.428 194 R N 2.602 123.011 120.500 -0.152 0.000 2.485 194 R HA 0.018 4.358 4.340 -0.000 0.000 0.304 194 R C -1.682 174.405 176.300 -0.356 0.000 0.934 194 R CA -0.779 55.140 56.100 -0.303 0.000 1.102 194 R CB -0.073 30.116 30.300 -0.184 0.000 0.906 194 R HN 0.395 nan 8.270 nan 0.000 0.407 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.845 63.100 -0.426 0.000 0.800 195 P CB 0.000 31.337 31.700 -0.605 0.000 0.726