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 3ci1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIYTKNGDK GQTRIIGKQI LYKNDPRVAA YGEVDELNSW VGYTKSLINS DATA SEQUENCE HTQVLSNELE EIQQLLFDCG HDLATPADDE RHSFKFKQEQ PTVWLEEKID DATA SEQUENCE NYTQVVPAVK KFILPGGTQL ASALHVARTI TRRAERQIVQ LMREEQINQD DATA SEQUENCE VLIFINRLSD YFFAAARYAN YLEQQPDMLY RNSKDVFR 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.044 176.094 -0.084 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 1 V CB 0.000 nan 31.823 nan 0.000 1.184 2 K N 4.901 125.208 120.400 -0.155 0.000 2.425 2 K HA 0.599 4.918 4.320 -0.002 0.000 0.259 2 K C 1.147 177.605 176.600 -0.236 0.000 0.978 2 K CA -0.492 55.610 56.287 -0.310 0.000 0.883 2 K CB 2.155 34.284 32.500 -0.618 0.000 1.110 2 K HN 0.874 nan 8.250 nan 0.000 0.436 3 I N 0.358 120.871 120.570 -0.095 0.000 2.830 3 I HA -0.100 4.069 4.170 -0.002 0.000 0.263 3 I C 0.399 176.548 176.117 0.055 0.000 1.230 3 I CA 0.373 61.679 61.300 0.011 0.000 1.480 3 I CB -0.356 37.692 38.000 0.080 0.000 1.095 3 I HN 0.372 nan 8.210 nan 0.000 0.455 4 Y N 1.341 121.654 120.300 0.021 0.000 2.383 4 Y HA 0.532 5.081 4.550 -0.002 0.000 0.344 4 Y C 1.459 177.370 175.900 0.017 0.000 0.986 4 Y CA -0.563 57.549 58.100 0.020 0.000 1.175 4 Y CB 0.406 38.877 38.460 0.018 0.000 1.152 4 Y HN 0.066 nan 8.280 nan 0.000 0.511 5 T N -0.744 113.847 114.554 0.062 0.000 3.037 5 T HA 0.116 4.465 4.350 -0.002 0.000 0.252 5 T C 0.863 175.604 174.700 0.067 0.000 1.073 5 T CA 0.435 62.544 62.100 0.016 0.000 1.091 5 T CB -0.295 68.579 68.868 0.010 0.000 0.935 5 T HN 0.838 nan 8.240 nan 0.000 0.488 6 K N 0.070 120.538 120.400 0.113 0.000 3.547 6 K HA -0.204 4.115 4.320 -0.002 0.000 0.309 6 K C 0.762 177.396 176.600 0.056 0.000 1.324 6 K CA 0.921 57.266 56.287 0.096 0.000 0.988 6 K CB -1.869 30.693 32.500 0.103 0.000 1.261 6 K HN 0.314 nan 8.250 nan 0.000 0.444 7 N N 0.514 119.240 118.700 0.043 0.000 2.289 7 N HA -0.091 4.648 4.740 -0.002 0.000 0.184 7 N C 1.709 177.233 175.510 0.022 0.000 1.016 7 N CA 1.721 54.786 53.050 0.026 0.000 0.872 7 N CB -0.234 38.264 38.487 0.018 0.000 0.973 7 N HN 0.524 nan 8.380 nan 0.000 0.433 8 G N -0.134 108.686 108.800 0.033 0.000 2.985 8 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.209 8 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.209 8 G C 0.825 175.744 174.900 0.032 0.000 1.165 8 G CA -0.091 45.027 45.100 0.030 0.000 0.776 8 G HN 0.109 nan 8.290 nan 0.000 0.541 9 D N 0.417 120.837 120.400 0.034 0.000 2.263 9 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 9 D C 2.174 178.493 176.300 0.031 0.000 0.971 9 D CA 0.592 54.611 54.000 0.032 0.000 0.867 9 D CB 0.228 41.048 40.800 0.033 0.000 0.929 9 D HN 0.205 nan 8.370 nan 0.000 0.492 10 K N -1.105 119.311 120.400 0.028 0.000 2.374 10 K HA 0.350 4.669 4.320 -0.002 0.000 0.196 10 K C 1.373 178.005 176.600 0.054 0.000 1.023 10 K CA 0.470 56.777 56.287 0.034 0.000 1.103 10 K CB 0.589 33.102 32.500 0.020 0.000 0.848 10 K HN 0.339 nan 8.250 nan 0.000 0.528 11 G N 0.582 109.414 108.800 0.052 0.000 2.176 11 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.232 11 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.232 11 G C -0.070 174.869 174.900 0.065 0.000 0.986 11 G CA -0.008 45.148 45.100 0.092 0.000 0.643 11 G HN 0.479 nan 8.290 nan 0.000 0.522 12 Q N -0.225 119.556 119.800 -0.032 0.000 2.248 12 Q HA 0.740 5.078 4.340 -0.002 0.000 0.263 12 Q C -0.394 175.583 176.000 -0.039 0.000 1.007 12 Q CA -0.133 55.606 55.803 -0.106 0.000 0.877 12 Q CB 2.208 30.823 28.738 -0.206 0.000 1.315 12 Q HN 0.174 nan 8.270 nan 0.000 0.454 13 T N 0.125 114.661 114.554 -0.029 0.000 2.853 13 T HA 0.365 4.714 4.350 -0.002 0.000 0.311 13 T C -1.401 173.309 174.700 0.017 0.000 1.307 13 T CA -0.761 61.345 62.100 0.010 0.000 1.019 13 T CB 1.176 70.066 68.868 0.037 0.000 1.264 13 T HN 0.340 nan 8.240 nan 0.000 0.497 14 R N 2.504 123.021 120.500 0.029 0.000 2.410 14 R HA 0.504 4.843 4.340 -0.002 0.000 0.288 14 R C 0.574 176.906 176.300 0.053 0.000 1.051 14 R CA -0.334 55.781 56.100 0.025 0.000 1.021 14 R CB 0.486 30.792 30.300 0.011 0.000 1.032 14 R HN 0.728 nan 8.270 nan 0.000 0.481 15 I N -0.723 119.869 120.570 0.037 0.000 3.830 15 I HA 0.450 4.618 4.170 -0.002 0.000 0.272 15 I C 0.415 176.476 176.117 -0.093 0.000 1.333 15 I CA -1.038 60.274 61.300 0.021 0.000 1.006 15 I CB 0.549 38.590 38.000 0.069 0.000 1.472 15 I HN 0.316 nan 8.210 nan 0.000 0.604 16 I N 1.517 121.965 120.570 -0.204 0.000 2.588 16 I HA 0.418 4.587 4.170 -0.002 0.000 0.283 16 I C 0.838 176.788 176.117 -0.278 0.000 1.119 16 I CA 1.016 62.106 61.300 -0.349 0.000 1.419 16 I CB 0.255 37.936 38.000 -0.532 0.000 1.394 16 I HN 1.018 nan 8.210 nan 0.000 0.562 17 G N 5.691 114.324 108.800 -0.278 0.000 2.627 17 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.214 17 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.214 17 G C 0.211 175.121 174.900 0.016 0.000 1.331 17 G CA -0.390 44.716 45.100 0.009 0.000 0.891 17 G HN 0.626 nan 8.290 nan 0.000 0.539 18 K N 0.301 120.722 120.400 0.035 0.000 2.379 18 K HA 0.082 4.401 4.320 -0.002 0.000 0.194 18 K C 1.138 177.743 176.600 0.008 0.000 1.031 18 K CA 0.253 56.553 56.287 0.022 0.000 1.037 18 K CB 0.241 32.755 32.500 0.024 0.000 0.824 18 K HN 0.560 nan 8.250 nan 0.000 0.516 19 Q N 1.727 121.532 119.800 0.008 0.000 2.332 19 Q HA 0.196 4.535 4.340 -0.002 0.000 0.263 19 Q C 0.109 176.108 176.000 -0.001 0.000 0.979 19 Q CA -0.007 55.800 55.803 0.005 0.000 0.885 19 Q CB 0.770 29.517 28.738 0.014 0.000 1.218 19 Q HN 0.271 nan 8.270 nan 0.000 0.405 20 I N -0.322 120.238 120.570 -0.017 0.000 2.460 20 I HA 0.601 4.770 4.170 -0.002 0.000 0.298 20 I C -0.955 175.132 176.117 -0.049 0.000 0.989 20 I CA -0.943 60.337 61.300 -0.034 0.000 1.173 20 I CB 1.003 38.968 38.000 -0.059 0.000 1.338 20 I HN 0.416 nan 8.210 nan 0.000 0.456 21 L N 4.352 125.549 121.223 -0.042 0.000 2.350 21 L HA 0.503 4.842 4.340 -0.002 0.000 0.260 21 L C -0.864 175.970 176.870 -0.060 0.000 1.015 21 L CA -0.964 53.859 54.840 -0.028 0.000 0.821 21 L CB 2.048 44.134 42.059 0.045 0.000 1.370 21 L HN 0.509 nan 8.230 nan 0.000 0.416 22 Y N 0.812 121.114 120.300 0.004 0.000 2.550 22 Y HA -0.045 4.504 4.550 -0.002 0.000 0.343 22 Y C 1.383 177.273 175.900 -0.016 0.000 1.245 22 Y CA 0.297 58.394 58.100 -0.004 0.000 1.462 22 Y CB 0.520 38.977 38.460 -0.007 0.000 1.340 22 Y HN 0.450 nan 8.280 nan 0.000 0.604 23 K N 1.089 121.590 120.400 0.168 0.000 2.283 23 K HA -0.144 4.175 4.320 -0.002 0.000 0.202 23 K C 1.178 177.791 176.600 0.022 0.000 1.048 23 K CA 1.202 57.524 56.287 0.058 0.000 0.948 23 K CB -0.050 32.474 32.500 0.041 0.000 0.742 23 K HN 0.648 nan 8.250 nan 0.000 0.458 24 N N 0.594 119.324 118.700 0.049 0.000 2.336 24 N HA -0.103 4.635 4.740 -0.002 0.000 0.189 24 N C -0.099 175.410 175.510 -0.002 0.000 1.113 24 N CA 0.229 53.276 53.050 -0.004 0.000 0.858 24 N CB -0.052 38.418 38.487 -0.028 0.000 0.970 24 N HN 0.058 nan 8.380 nan 0.000 0.471 25 D N 2.519 122.943 120.400 0.040 0.000 2.525 25 D HA -0.029 4.609 4.640 -0.002 0.000 0.235 25 D C -1.166 175.131 176.300 -0.006 0.000 1.137 25 D CA -1.021 53.002 54.000 0.039 0.000 0.868 25 D CB 1.721 42.565 40.800 0.072 0.000 1.180 25 D HN 0.065 nan 8.370 nan 0.000 0.465 26 P HA -0.180 nan 4.420 nan 0.000 0.217 26 P C 1.383 178.676 177.300 -0.011 0.000 1.148 26 P CA 1.051 64.146 63.100 -0.008 0.000 0.828 26 P CB 0.155 31.860 31.700 0.008 0.000 0.783 27 R N 0.152 120.661 120.500 0.015 0.000 2.066 27 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 27 R C 2.106 178.352 176.300 -0.090 0.000 1.131 27 R CA 1.338 57.471 56.100 0.054 0.000 0.955 27 R CB -0.641 29.738 30.300 0.133 0.000 0.851 27 R HN -0.014 nan 8.270 nan 0.000 0.432 28 V N 1.129 120.919 119.914 -0.206 0.000 2.407 28 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 28 V C 2.472 178.247 176.094 -0.532 0.000 1.055 28 V CA 1.822 63.776 62.300 -0.577 0.000 1.049 28 V CB -0.691 30.964 31.823 -0.279 0.000 0.662 28 V HN 0.511 nan 8.190 nan 0.000 0.455 29 A N 0.056 122.726 122.820 -0.250 0.000 1.933 29 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 29 A C 2.428 179.922 177.584 -0.150 0.000 1.175 29 A CA 1.965 53.900 52.037 -0.170 0.000 0.628 29 A CB -0.677 18.268 19.000 -0.091 0.000 0.814 29 A HN 0.549 nan 8.150 nan 0.000 0.444 30 A N -0.250 122.501 122.820 -0.115 0.000 1.858 30 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 30 A C 2.156 179.748 177.584 0.014 0.000 1.190 30 A CA 1.633 53.656 52.037 -0.022 0.000 0.617 30 A CB -1.022 18.001 19.000 0.038 0.000 0.827 30 A HN 1.021 nan 8.150 nan 0.000 0.443 31 Y N -1.235 119.058 120.300 -0.012 0.000 2.457 31 Y HA 0.312 4.860 4.550 -0.002 0.000 0.292 31 Y C 2.109 177.994 175.900 -0.025 0.000 1.125 31 Y CA 0.237 58.323 58.100 -0.022 0.000 1.254 31 Y CB -1.133 37.314 38.460 -0.022 0.000 1.012 31 Y HN 0.092 nan 8.280 nan 0.000 0.555 32 G N 1.043 109.714 108.800 -0.216 0.000 2.418 32 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.217 32 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.217 32 G C 1.510 176.382 174.900 -0.046 0.000 1.158 32 G CA 0.951 45.975 45.100 -0.126 0.000 0.771 32 G HN 0.375 nan 8.290 nan 0.000 0.545 33 E N 0.483 120.657 120.200 -0.043 0.000 2.106 33 E HA -0.061 4.288 4.350 -0.002 0.000 0.192 33 E C 2.840 179.447 176.600 0.013 0.000 0.984 33 E CA 0.589 56.980 56.400 -0.015 0.000 0.806 33 E CB -0.499 29.192 29.700 -0.016 0.000 0.750 33 E HN 0.319 nan 8.360 nan 0.000 0.458 34 V N 2.024 121.954 119.914 0.027 0.000 2.392 34 V HA -0.251 3.868 4.120 -0.002 0.000 0.249 34 V C 2.219 178.315 176.094 0.003 0.000 1.059 34 V CA 2.091 64.411 62.300 0.034 0.000 1.051 34 V CB -0.509 31.339 31.823 0.041 0.000 0.658 34 V HN 0.172 nan 8.190 nan 0.000 0.455 35 D N -0.062 120.334 120.400 -0.008 0.000 2.117 35 D HA -0.204 4.435 4.640 -0.002 0.000 0.198 35 D C 2.223 178.522 176.300 -0.001 0.000 0.982 35 D CA 1.575 55.548 54.000 -0.044 0.000 0.828 35 D CB -0.082 40.713 40.800 -0.009 0.000 0.967 35 D HN 0.556 nan 8.370 nan 0.000 0.464 36 E N -0.707 119.506 120.200 0.021 0.000 2.085 36 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 36 E C 2.171 178.830 176.600 0.098 0.000 0.994 36 E CA 0.738 57.168 56.400 0.050 0.000 0.801 36 E CB -0.203 29.511 29.700 0.023 0.000 0.743 36 E HN 0.257 nan 8.360 nan 0.000 0.453 37 L N 1.615 122.889 121.223 0.086 0.000 2.012 37 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 37 L C 1.908 178.882 176.870 0.173 0.000 1.073 37 L CA 2.204 57.127 54.840 0.139 0.000 0.748 37 L CB -0.872 41.266 42.059 0.131 0.000 0.891 37 L HN 0.195 nan 8.230 nan 0.000 0.431 38 N N -1.487 117.272 118.700 0.098 0.000 2.069 38 N HA -0.219 4.520 4.740 -0.002 0.000 0.191 38 N C 1.766 177.333 175.510 0.095 0.000 1.031 38 N CA 1.374 54.465 53.050 0.069 0.000 0.852 38 N CB 0.002 38.432 38.487 -0.095 0.000 1.018 38 N HN 0.429 nan 8.380 nan 0.000 0.423 39 S N 0.145 115.900 115.700 0.092 0.000 2.370 39 S HA -0.172 4.297 4.470 -0.002 0.000 0.226 39 S C 1.404 176.087 174.600 0.139 0.000 1.033 39 S CA 0.827 59.093 58.200 0.109 0.000 1.011 39 S CB -0.553 62.709 63.200 0.102 0.000 0.852 39 S HN 0.518 nan 8.310 nan 0.000 0.457 40 W N 2.384 123.712 121.300 0.047 0.000 2.338 40 W HA -0.173 4.485 4.660 -0.003 0.000 0.304 40 W C 1.807 178.385 176.519 0.098 0.000 1.212 40 W CA 1.134 58.516 57.345 0.061 0.000 1.264 40 W CB -0.405 29.045 29.460 -0.017 0.000 1.142 40 W HN 0.114 nan 8.180 nan 0.000 0.512 41 V N 1.194 121.161 119.914 0.088 0.000 2.343 41 V HA -0.254 3.864 4.120 -0.002 0.000 0.247 41 V C 2.679 178.768 176.094 -0.009 0.000 1.051 41 V CA 2.174 64.514 62.300 0.067 0.000 1.036 41 V CB -1.665 30.303 31.823 0.240 0.000 0.654 41 V HN 0.337 nan 8.190 nan 0.000 0.451 42 G N -1.419 107.393 108.800 0.019 0.000 2.446 42 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.217 42 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.217 42 G C 1.558 176.404 174.900 -0.090 0.000 1.168 42 G CA 1.212 46.315 45.100 0.004 0.000 0.771 42 G HN 0.549 nan 8.290 nan 0.000 0.551 43 Y N 1.912 122.032 120.300 -0.299 0.000 2.165 43 Y HA -0.176 4.372 4.550 -0.002 0.000 0.286 43 Y C 3.122 178.723 175.900 -0.499 0.000 1.155 43 Y CA 2.272 60.098 58.100 -0.457 0.000 1.164 43 Y CB -0.489 37.537 38.460 -0.723 0.000 0.978 43 Y HN 0.204 nan 8.280 nan 0.000 0.513 44 T N 0.349 114.543 114.554 -0.600 0.000 2.684 44 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 44 T C 1.879 176.421 174.700 -0.263 0.000 1.036 44 T CA 1.854 63.700 62.100 -0.423 0.000 1.148 44 T CB -0.311 68.415 68.868 -0.236 0.000 0.863 44 T HN 0.293 nan 8.240 nan 0.000 0.436 45 K N 1.178 121.479 120.400 -0.165 0.000 2.147 45 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 45 K C 2.414 178.935 176.600 -0.132 0.000 1.049 45 K CA 1.496 57.737 56.287 -0.077 0.000 0.936 45 K CB -0.173 32.326 32.500 -0.002 0.000 0.722 45 K HN 0.421 nan 8.250 nan 0.000 0.446 46 S N 0.124 115.684 115.700 -0.233 0.000 2.515 46 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 46 S C 1.575 176.019 174.600 -0.260 0.000 0.987 46 S CA 0.458 58.517 58.200 -0.235 0.000 0.936 46 S CB -0.199 62.836 63.200 -0.275 0.000 0.766 46 S HN 0.335 nan 8.310 nan 0.000 0.528 47 L N 1.014 122.055 121.223 -0.303 0.000 2.592 47 L HA 0.330 4.669 4.340 -0.002 0.000 0.227 47 L C 0.428 177.222 176.870 -0.126 0.000 1.127 47 L CA -0.313 54.386 54.840 -0.234 0.000 0.884 47 L CB -0.253 41.643 42.059 -0.272 0.000 1.065 47 L HN 0.282 nan 8.230 nan 0.000 0.457 48 I N 2.309 122.822 120.570 -0.095 0.000 2.815 48 I HA -0.088 4.081 4.170 -0.002 0.000 0.291 48 I C 0.208 176.305 176.117 -0.033 0.000 1.209 48 I CA 0.699 61.972 61.300 -0.046 0.000 1.431 48 I CB 0.128 38.116 38.000 -0.020 0.000 1.351 48 I HN 0.369 nan 8.210 nan 0.000 0.585 49 N N 2.140 120.834 118.700 -0.010 0.000 3.167 49 N HA 0.227 4.966 4.740 -0.002 0.000 0.323 49 N C 0.408 175.936 175.510 0.030 0.000 1.478 49 N CA -0.328 52.730 53.050 0.012 0.000 0.753 49 N CB 0.259 38.761 38.487 0.026 0.000 1.721 49 N HN 0.391 nan 8.380 nan 0.000 0.618 50 S N -1.685 114.038 115.700 0.039 0.000 2.442 50 S HA -0.161 4.308 4.470 -0.002 0.000 0.236 50 S C 0.977 175.547 174.600 -0.049 0.000 1.007 50 S CA 0.999 59.191 58.200 -0.014 0.000 0.965 50 S CB -0.832 62.337 63.200 -0.053 0.000 0.773 50 S HN 0.625 nan 8.310 nan 0.000 0.504 51 H N 1.722 120.757 119.070 -0.058 0.000 2.470 51 H HA 0.118 4.673 4.556 -0.002 0.000 0.289 51 H C 2.064 177.335 175.328 -0.096 0.000 1.033 51 H CA 1.634 57.634 56.048 -0.080 0.000 1.331 51 H CB 0.016 29.718 29.762 -0.098 0.000 1.414 51 H HN 0.717 nan 8.280 nan 0.000 0.545 52 T N -2.756 111.822 114.554 0.041 0.000 3.132 52 T HA 0.051 4.400 4.350 -0.002 0.000 0.274 52 T C 1.588 176.290 174.700 0.003 0.000 1.011 52 T CA -0.190 61.898 62.100 -0.021 0.000 0.899 52 T CB 0.423 69.268 68.868 -0.038 0.000 1.089 52 T HN 0.010 nan 8.240 nan 0.000 0.543 53 Q N 2.469 122.277 119.800 0.013 0.000 2.197 53 Q HA -0.130 4.209 4.340 -0.002 0.000 0.207 53 Q C 2.181 178.217 176.000 0.061 0.000 0.984 53 Q CA 2.257 58.077 55.803 0.029 0.000 0.869 53 Q CB -1.002 27.747 28.738 0.019 0.000 0.906 53 Q HN 0.667 nan 8.270 nan 0.000 0.426 54 V N -2.058 117.898 119.914 0.071 0.000 2.828 54 V HA -0.159 3.960 4.120 -0.002 0.000 0.260 54 V C 1.835 178.038 176.094 0.181 0.000 1.101 54 V CA 1.643 64.021 62.300 0.130 0.000 1.123 54 V CB -0.713 31.211 31.823 0.169 0.000 0.704 54 V HN 0.340 nan 8.190 nan 0.000 0.493 55 L N 0.261 121.576 121.223 0.153 0.000 2.567 55 L HA 0.104 4.443 4.340 -0.002 0.000 0.225 55 L C 2.676 179.658 176.870 0.186 0.000 1.119 55 L CA 0.957 55.917 54.840 0.200 0.000 0.871 55 L CB -0.173 41.983 42.059 0.161 0.000 1.036 55 L HN 0.415 nan 8.230 nan 0.000 0.459 56 S N 0.637 116.418 115.700 0.135 0.000 2.355 56 S HA -0.155 4.314 4.470 -0.002 0.000 0.222 56 S C 1.845 176.531 174.600 0.143 0.000 1.031 56 S CA 1.523 59.792 58.200 0.115 0.000 0.993 56 S CB -0.056 63.189 63.200 0.075 0.000 0.859 56 S HN 0.465 nan 8.310 nan 0.000 0.453 57 N N 1.970 120.760 118.700 0.150 0.000 2.120 57 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 57 N C 1.803 177.443 175.510 0.217 0.000 1.024 57 N CA 1.680 54.825 53.050 0.158 0.000 0.852 57 N CB -0.675 37.899 38.487 0.144 0.000 1.003 57 N HN 0.823 nan 8.380 nan 0.000 0.424 58 E N 1.039 121.411 120.200 0.287 0.000 2.204 58 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 58 E C 1.928 178.741 176.600 0.354 0.000 0.989 58 E CA 0.613 57.260 56.400 0.412 0.000 0.824 58 E CB -0.444 29.468 29.700 0.354 0.000 0.756 58 E HN 0.318 nan 8.360 nan 0.000 0.477 59 L N 0.947 122.344 121.223 0.290 0.000 2.093 59 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 59 L C 2.811 179.825 176.870 0.240 0.000 1.085 59 L CA 1.513 56.527 54.840 0.290 0.000 0.755 59 L CB -0.392 41.823 42.059 0.260 0.000 0.904 59 L HN 0.229 nan 8.230 nan 0.000 0.435 60 E N 0.409 120.723 120.200 0.191 0.000 2.106 60 E HA -0.288 4.061 4.350 -0.002 0.000 0.192 60 E C 2.019 178.707 176.600 0.147 0.000 0.984 60 E CA 1.261 57.752 56.400 0.151 0.000 0.806 60 E CB 0.186 29.953 29.700 0.112 0.000 0.750 60 E HN 0.330 nan 8.360 nan 0.000 0.458 61 E N 0.816 121.106 120.200 0.149 0.000 2.077 61 E HA -0.178 4.170 4.350 -0.002 0.000 0.193 61 E C 1.887 178.551 176.600 0.107 0.000 0.989 61 E CA 1.344 57.782 56.400 0.064 0.000 0.800 61 E CB -0.284 29.403 29.700 -0.021 0.000 0.746 61 E HN 0.383 nan 8.360 nan 0.000 0.452 62 I N 0.596 121.312 120.570 0.244 0.000 2.208 62 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 62 I C 2.537 178.809 176.117 0.258 0.000 1.097 62 I CA 1.396 62.875 61.300 0.298 0.000 1.363 62 I CB -0.320 37.861 38.000 0.302 0.000 1.051 62 I HN 0.237 nan 8.210 nan 0.000 0.413 63 Q N 0.116 120.056 119.800 0.234 0.000 2.135 63 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 63 Q C 2.270 178.436 176.000 0.277 0.000 0.981 63 Q CA 1.261 57.201 55.803 0.229 0.000 0.856 63 Q CB -0.152 28.720 28.738 0.223 0.000 0.902 63 Q HN 0.567 nan 8.270 nan 0.000 0.425 64 Q N 0.407 120.333 119.800 0.210 0.000 2.046 64 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 64 Q C 2.273 178.366 176.000 0.154 0.000 0.975 64 Q CA 1.042 56.953 55.803 0.179 0.000 0.836 64 Q CB -0.249 28.522 28.738 0.055 0.000 0.896 64 Q HN 0.432 nan 8.270 nan 0.000 0.428 65 L N 0.317 121.591 121.223 0.084 0.000 2.131 65 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 65 L C 2.399 179.241 176.870 -0.047 0.000 1.092 65 L CA 0.724 55.555 54.840 -0.015 0.000 0.759 65 L CB -0.445 41.561 42.059 -0.088 0.000 0.903 65 L HN 0.155 nan 8.230 nan 0.000 0.435 66 L N -1.711 119.558 121.223 0.078 0.000 2.156 66 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 66 L C 2.447 179.299 176.870 -0.031 0.000 1.095 66 L CA 1.101 55.957 54.840 0.027 0.000 0.770 66 L CB -0.437 41.659 42.059 0.062 0.000 0.914 66 L HN 0.123 nan 8.230 nan 0.000 0.439 67 F N 0.737 120.699 119.950 0.020 0.000 2.134 67 F HA -0.257 4.268 4.527 -0.003 0.000 0.299 67 F C 2.337 178.139 175.800 0.003 0.000 1.097 67 F CA 1.405 59.417 58.000 0.020 0.000 1.264 67 F CB -0.202 38.813 39.000 0.024 0.000 1.001 67 F HN 0.149 nan 8.300 nan 0.000 0.479 68 D N -0.455 120.043 120.400 0.163 0.000 2.097 68 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 68 D C 2.388 178.684 176.300 -0.007 0.000 0.989 68 D CA 1.362 55.417 54.000 0.092 0.000 0.827 68 D CB -0.910 39.969 40.800 0.132 0.000 0.966 68 D HN 0.258 nan 8.370 nan 0.000 0.456 69 C N 0.765 119.908 119.300 -0.262 0.000 2.413 69 C HA -0.059 4.400 4.460 -0.002 0.000 0.276 69 C C 2.838 177.754 174.990 -0.122 0.000 1.236 69 C CA 1.134 59.916 59.018 -0.392 0.000 1.735 69 C CB -1.240 26.232 27.740 -0.447 0.000 2.031 69 C HN 0.473 nan 8.230 nan 0.000 0.474 70 G N -0.920 107.852 108.800 -0.048 0.000 2.422 70 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 70 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 70 G C 1.200 176.061 174.900 -0.065 0.000 1.146 70 G CA 1.454 46.544 45.100 -0.017 0.000 0.769 70 G HN 0.772 nan 8.290 nan 0.000 0.547 71 H N 0.791 119.827 119.070 -0.058 0.000 2.319 71 H HA -0.101 4.453 4.556 -0.002 0.000 0.297 71 H C 2.024 177.335 175.328 -0.028 0.000 1.097 71 H CA 2.246 58.264 56.048 -0.050 0.000 1.285 71 H CB -0.066 29.715 29.762 0.031 0.000 1.368 71 H HN 0.260 nan 8.280 nan 0.000 0.495 72 D N -0.124 120.359 120.400 0.140 0.000 2.149 72 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 72 D C 2.351 178.668 176.300 0.027 0.000 0.972 72 D CA 0.894 54.994 54.000 0.167 0.000 0.835 72 D CB -0.155 40.689 40.800 0.074 0.000 0.966 72 D HN 0.411 nan 8.370 nan 0.000 0.476 73 L N 0.372 121.575 121.223 -0.034 0.000 2.131 73 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 73 L C 2.231 179.122 176.870 0.036 0.000 1.092 73 L CA 0.992 55.847 54.840 0.025 0.000 0.759 73 L CB -0.367 41.747 42.059 0.091 0.000 0.903 73 L HN -0.011 nan 8.230 nan 0.000 0.435 74 A N -1.180 121.501 122.820 -0.232 0.000 2.209 74 A HA -0.004 4.315 4.320 -0.002 0.000 0.212 74 A C 0.949 178.410 177.584 -0.206 0.000 1.158 74 A CA 0.699 52.479 52.037 -0.428 0.000 0.742 74 A CB -0.440 18.007 19.000 -0.923 0.000 0.790 74 A HN 0.295 nan 8.150 nan 0.000 0.472 75 T N 2.605 117.105 114.554 -0.091 0.000 2.756 75 T HA 0.482 4.831 4.350 -0.002 0.000 0.290 75 T C -2.867 171.909 174.700 0.126 0.000 0.985 75 T CA -1.216 60.866 62.100 -0.029 0.000 0.955 75 T CB 1.527 70.381 68.868 -0.023 0.000 0.930 75 T HN 0.049 nan 8.240 nan 0.000 0.451 76 P HA 0.257 nan 4.420 nan 0.000 0.271 76 P C 0.470 177.781 177.300 0.019 0.000 1.218 76 P CA -0.373 62.774 63.100 0.078 0.000 0.780 76 P CB 0.552 32.278 31.700 0.044 0.000 0.901 77 A N 2.485 125.348 122.820 0.072 0.000 2.067 77 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 77 A C 1.132 178.655 177.584 -0.103 0.000 1.158 77 A CA 1.655 53.668 52.037 -0.040 0.000 0.661 77 A CB -0.975 18.115 19.000 0.150 0.000 0.801 77 A HN 0.630 nan 8.150 nan 0.000 0.452 78 D N -0.890 119.489 120.400 -0.036 0.000 2.463 78 D HA 0.045 4.684 4.640 -0.002 0.000 0.224 78 D C -0.208 176.074 176.300 -0.030 0.000 1.174 78 D CA -0.424 53.556 54.000 -0.033 0.000 0.829 78 D CB -0.443 40.354 40.800 -0.004 0.000 0.993 78 D HN 0.254 nan 8.370 nan 0.000 0.497 79 D N 0.768 121.146 120.400 -0.038 0.000 2.338 79 D HA 0.112 4.751 4.640 -0.002 0.000 0.255 79 D C 1.258 177.542 176.300 -0.027 0.000 1.237 79 D CA 0.295 54.294 54.000 -0.002 0.000 0.883 79 D CB 0.986 41.818 40.800 0.052 0.000 1.087 79 D HN 0.385 nan 8.370 nan 0.000 0.485 80 E N 2.900 123.083 120.200 -0.028 0.000 2.265 80 E HA -0.167 4.182 4.350 -0.002 0.000 0.196 80 E C 2.000 178.547 176.600 -0.089 0.000 0.996 80 E CA 0.895 57.263 56.400 -0.053 0.000 0.832 80 E CB -0.173 nan 29.700 nan 0.000 0.756 80 E HN 0.345 nan 8.360 nan 0.000 0.491 81 R N -1.158 119.270 120.500 -0.120 0.000 2.254 81 R HA 0.224 4.563 4.340 -0.002 0.000 0.195 81 R C -0.123 175.861 176.300 -0.527 0.000 0.957 81 R CA 0.699 56.610 56.100 -0.315 0.000 1.024 81 R CB -0.242 29.825 30.300 -0.388 0.000 0.952 81 R HN 0.819 nan 8.270 nan 0.000 0.484 82 H N -1.776 117.271 119.070 -0.038 0.000 2.768 82 H HA 0.641 5.196 4.556 -0.002 0.000 0.371 82 H C -0.631 174.660 175.328 -0.063 0.000 1.151 82 H CA -0.425 55.613 56.048 -0.016 0.000 1.165 82 H CB 2.192 31.948 29.762 -0.010 0.000 1.722 82 H HN 0.003 nan 8.280 nan 0.000 0.543 83 S N 0.913 116.680 115.700 0.112 0.000 2.638 83 S HA 0.445 4.914 4.470 -0.002 0.000 0.302 83 S C -0.983 173.708 174.600 0.152 0.000 1.096 83 S CA -0.870 57.325 58.200 -0.008 0.000 0.953 83 S CB 0.976 64.180 63.200 0.006 0.000 1.107 83 S HN 0.274 nan 8.310 nan 0.000 0.503 84 F N 1.971 122.007 119.950 0.143 0.000 2.484 84 F HA 0.448 4.974 4.527 -0.002 0.000 0.360 84 F C 1.417 177.291 175.800 0.123 0.000 1.101 84 F CA -0.586 57.513 58.000 0.165 0.000 1.251 84 F CB 0.249 39.325 39.000 0.128 0.000 1.132 84 F HN 0.811 nan 8.300 nan 0.000 0.570 85 K N 3.336 123.933 120.400 0.328 0.000 2.391 85 K HA 0.151 4.470 4.320 -0.002 0.000 0.197 85 K C 0.094 176.765 176.600 0.119 0.000 1.087 85 K CA -0.038 56.327 56.287 0.129 0.000 1.012 85 K CB -0.511 31.969 32.500 -0.034 0.000 0.925 85 K HN 0.467 nan 8.250 nan 0.000 0.547 86 F N 3.004 122.971 119.950 0.028 0.000 2.438 86 F HA 0.376 4.904 4.527 0.001 0.000 0.356 86 F C -0.091 175.685 175.800 -0.041 0.000 1.099 86 F CA -0.682 57.288 58.000 -0.049 0.000 1.185 86 F CB 0.942 39.892 39.000 -0.083 0.000 1.115 86 F HN -0.036 nan 8.300 nan 0.000 0.526 87 K N 5.937 125.887 120.400 -0.749 0.000 2.307 87 K HA 0.157 4.476 4.320 -0.002 0.000 0.263 87 K C 0.441 176.476 176.600 -0.943 0.000 0.973 87 K CA -0.671 55.258 56.287 -0.597 0.000 0.846 87 K CB 1.857 34.166 32.500 -0.318 0.000 1.100 87 K HN 0.644 nan 8.250 nan 0.000 0.438 88 Q N 0.542 120.012 119.800 -0.550 0.000 2.172 88 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 88 Q C 1.354 177.267 176.000 -0.144 0.000 0.964 88 Q CA 1.267 56.891 55.803 -0.299 0.000 0.855 88 Q CB -0.222 28.582 28.738 0.111 0.000 0.918 88 Q HN 0.441 nan 8.270 nan 0.000 0.444 89 E N 0.252 120.374 120.200 -0.130 0.000 2.045 89 E HA -0.369 3.980 4.350 -0.002 0.000 0.212 89 E C 2.481 179.067 176.600 -0.024 0.000 1.039 89 E CA 2.505 58.873 56.400 -0.052 0.000 0.860 89 E CB -1.278 28.386 29.700 -0.060 0.000 0.776 89 E HN 0.862 nan 8.360 nan 0.000 0.467 90 Q N -0.072 119.684 119.800 -0.073 0.000 2.049 90 Q HA -0.013 4.325 4.340 -0.002 0.000 0.198 90 Q C 0.405 176.435 176.000 0.050 0.000 0.971 90 Q CA 1.871 57.658 55.803 -0.027 0.000 0.833 90 Q CB -2.160 26.530 28.738 -0.080 0.000 0.896 90 Q HN 0.471 nan 8.270 nan 0.000 0.434 91 P HA -0.134 nan 4.420 nan 0.000 0.216 91 P C 1.312 178.909 177.300 0.495 0.000 1.150 91 P CA 1.970 65.193 63.100 0.205 0.000 0.843 91 P CB -0.159 31.553 31.700 0.020 0.000 0.787 92 T N -1.303 113.479 114.554 0.379 0.000 2.896 92 T HA -0.044 4.304 4.350 -0.002 0.000 0.263 92 T C 1.835 176.649 174.700 0.190 0.000 1.050 92 T CA 0.839 63.137 62.100 0.329 0.000 1.140 92 T CB -0.876 68.154 68.868 0.271 0.000 0.877 92 T HN -0.108 nan 8.240 nan 0.000 0.457 93 V N 0.279 120.289 119.914 0.160 0.000 2.407 93 V HA -0.143 3.976 4.120 -0.002 0.000 0.248 93 V C 2.026 178.200 176.094 0.134 0.000 1.055 93 V CA 1.351 63.715 62.300 0.108 0.000 1.049 93 V CB -0.627 31.244 31.823 0.078 0.000 0.662 93 V HN 0.643 nan 8.190 nan 0.000 0.455 94 W N 0.572 121.869 121.300 -0.004 0.000 2.338 94 W HA -0.184 4.470 4.660 -0.010 0.000 0.304 94 W C 2.127 178.611 176.519 -0.058 0.000 1.212 94 W CA 1.717 59.046 57.345 -0.027 0.000 1.264 94 W CB -0.293 29.162 29.460 -0.009 0.000 1.142 94 W HN 0.150 nan 8.180 nan 0.000 0.512 95 L N 0.343 121.566 121.223 -0.000 0.000 2.017 95 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 95 L C 2.439 179.187 176.870 -0.203 0.000 1.073 95 L CA 1.975 56.660 54.840 -0.258 0.000 0.745 95 L CB -1.048 40.931 42.059 -0.133 0.000 0.894 95 L HN 0.036 nan 8.230 nan 0.000 0.432 96 E N -0.300 119.841 120.200 -0.098 0.000 2.118 96 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 96 E C 2.177 178.684 176.600 -0.156 0.000 0.992 96 E CA 1.495 57.838 56.400 -0.095 0.000 0.804 96 E CB -0.001 29.676 29.700 -0.037 0.000 0.741 96 E HN 0.336 nan 8.360 nan 0.000 0.458 97 E N 0.482 120.574 120.200 -0.180 0.000 2.106 97 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 97 E C 1.838 178.220 176.600 -0.363 0.000 0.984 97 E CA 1.032 57.304 56.400 -0.213 0.000 0.806 97 E CB -0.084 29.520 29.700 -0.160 0.000 0.750 97 E HN 0.280 nan 8.360 nan 0.000 0.458 98 K N -0.310 119.782 120.400 -0.513 0.000 2.062 98 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 98 K C 2.235 178.338 176.600 -0.829 0.000 1.051 98 K CA 1.175 56.954 56.287 -0.847 0.000 0.941 98 K CB -0.237 31.758 32.500 -0.841 0.000 0.719 98 K HN 0.210 nan 8.250 nan 0.000 0.440 99 I N 1.592 121.917 120.570 -0.408 0.000 2.163 99 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 99 I C 1.713 177.700 176.117 -0.217 0.000 1.085 99 I CA 1.336 62.494 61.300 -0.237 0.000 1.347 99 I CB -0.325 37.606 38.000 -0.116 0.000 1.044 99 I HN 0.162 nan 8.210 nan 0.000 0.408 100 D N 0.582 120.856 120.400 -0.211 0.000 2.106 100 D HA -0.235 4.404 4.640 -0.002 0.000 0.191 100 D C 1.877 178.065 176.300 -0.188 0.000 0.997 100 D CA 1.671 55.572 54.000 -0.165 0.000 0.834 100 D CB -0.634 40.083 40.800 -0.139 0.000 0.956 100 D HN 0.294 nan 8.370 nan 0.000 0.448 101 N N -0.713 117.819 118.700 -0.280 0.000 2.069 101 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 101 N C 1.730 177.125 175.510 -0.192 0.000 1.031 101 N CA 1.172 54.067 53.050 -0.258 0.000 0.852 101 N CB -0.179 38.095 38.487 -0.355 0.000 1.018 101 N HN 0.102 nan 8.380 nan 0.000 0.423 102 Y N 0.439 120.516 120.300 -0.372 0.000 2.242 102 Y HA -0.007 4.546 4.550 0.005 0.000 0.291 102 Y C 2.593 178.322 175.900 -0.286 0.000 1.137 102 Y CA 1.089 58.918 58.100 -0.452 0.000 1.181 102 Y CB -1.178 37.011 38.460 -0.452 0.000 0.989 102 Y HN 0.103 nan 8.280 nan 0.000 0.527 103 T N -0.186 114.334 114.554 -0.056 0.000 2.746 103 T HA -0.264 4.085 4.350 -0.002 0.000 0.267 103 T C 2.348 177.002 174.700 -0.076 0.000 1.039 103 T CA 2.079 64.141 62.100 -0.065 0.000 1.142 103 T CB -0.573 68.257 68.868 -0.064 0.000 0.866 103 T HN 0.530 nan 8.240 nan 0.000 0.444 104 Q N 0.518 120.265 119.800 -0.088 0.000 2.084 104 Q HA -0.016 4.323 4.340 -0.002 0.000 0.202 104 Q C 2.557 178.503 176.000 -0.091 0.000 0.978 104 Q CA 1.763 57.520 55.803 -0.077 0.000 0.844 104 Q CB -1.287 27.406 28.738 -0.076 0.000 0.898 104 Q HN 0.468 nan 8.270 nan 0.000 0.426 105 V N 0.779 120.604 119.914 -0.150 0.000 2.548 105 V HA 0.001 4.119 4.120 -0.002 0.000 0.249 105 V C 1.473 177.389 176.094 -0.298 0.000 1.055 105 V CA 1.274 63.430 62.300 -0.240 0.000 1.065 105 V CB 0.121 31.726 31.823 -0.363 0.000 0.681 105 V HN 0.718 nan 8.190 nan 0.000 0.462 106 V N -1.117 118.657 119.914 -0.233 0.000 2.953 106 V HA 0.492 4.611 4.120 -0.002 0.000 0.304 106 V C -2.206 173.889 176.094 0.002 0.000 1.073 106 V CA -2.153 60.081 62.300 -0.110 0.000 1.064 106 V CB 0.011 31.795 31.823 -0.066 0.000 1.047 106 V HN 0.273 nan 8.190 nan 0.000 0.478 107 P HA 0.337 nan 4.420 nan 0.000 0.268 107 P C -0.238 177.090 177.300 0.046 0.000 1.204 107 P CA 0.264 63.403 63.100 0.065 0.000 0.768 107 P CB 0.381 32.131 31.700 0.083 0.000 0.842 108 A N 3.237 126.081 122.820 0.040 0.000 2.477 108 A HA 0.437 4.756 4.320 -0.002 0.000 0.246 108 A C 0.201 177.830 177.584 0.074 0.000 1.078 108 A CA -0.177 51.885 52.037 0.042 0.000 0.770 108 A CB -0.187 18.833 19.000 0.034 0.000 1.011 108 A HN 0.474 nan 8.150 nan 0.000 0.494 109 V N -0.584 119.394 119.914 0.106 0.000 2.555 109 V HA 0.796 4.915 4.120 -0.002 0.000 0.302 109 V C 1.045 177.279 176.094 0.233 0.000 1.038 109 V CA -0.250 62.158 62.300 0.181 0.000 0.887 109 V CB 0.479 32.454 31.823 0.253 0.000 0.991 109 V HN 1.197 nan 8.190 nan 0.000 0.434 110 K N 3.329 123.838 120.400 0.183 0.000 2.113 110 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 110 K C 1.040 177.674 176.600 0.057 0.000 1.047 110 K CA 2.053 58.430 56.287 0.150 0.000 0.928 110 K CB -0.547 31.978 32.500 0.042 0.000 0.716 110 K HN 0.836 nan 8.250 nan 0.000 0.446 111 K N -1.288 119.163 120.400 0.086 0.000 2.123 111 K HA 0.524 4.843 4.320 -0.002 0.000 0.248 111 K C -0.704 175.934 176.600 0.064 0.000 0.969 111 K CA -0.986 55.267 56.287 -0.056 0.000 0.882 111 K CB 1.221 33.737 32.500 0.027 0.000 1.080 111 K HN 0.229 nan 8.250 nan 0.000 0.441 112 F N 2.441 122.404 119.950 0.021 0.000 2.629 112 F HA -0.050 4.476 4.527 -0.002 0.000 0.377 112 F C 1.088 177.061 175.800 0.289 0.000 1.101 112 F CA -0.350 57.751 58.000 0.169 0.000 1.301 112 F CB 0.114 39.193 39.000 0.131 0.000 1.062 112 F HN 0.330 nan 8.300 nan 0.000 0.583 113 I N 2.071 122.989 120.570 0.579 0.000 2.566 113 I HA 0.407 4.576 4.170 -0.002 0.000 0.303 113 I C -0.594 175.653 176.117 0.216 0.000 0.983 113 I CA -0.961 60.557 61.300 0.364 0.000 1.235 113 I CB 1.194 39.395 38.000 0.335 0.000 1.386 113 I HN 0.339 nan 8.210 nan 0.000 0.494 114 L N 5.094 126.389 121.223 0.120 0.000 2.499 114 L HA 0.243 4.582 4.340 -0.002 0.000 0.273 114 L C -1.946 174.850 176.870 -0.123 0.000 1.195 114 L CA -1.455 53.388 54.840 0.004 0.000 0.882 114 L CB -0.109 41.962 42.059 0.020 0.000 1.133 114 L HN 0.468 nan 8.230 nan 0.000 0.483 115 P HA 0.247 nan 4.420 nan 0.000 0.273 115 P C -0.047 177.076 177.300 -0.297 0.000 1.428 115 P CA 0.194 62.876 63.100 -0.697 0.000 0.995 115 P CB 0.916 32.273 31.700 -0.570 0.000 1.286 116 G N 0.840 109.570 108.800 -0.116 0.000 2.340 116 G HA2 0.589 4.548 3.960 -0.002 0.000 0.299 116 G HA3 0.589 4.548 3.960 -0.002 0.000 0.299 116 G C -0.501 174.441 174.900 0.069 0.000 1.291 116 G CA 0.313 45.428 45.100 0.025 0.000 0.841 116 G HN 0.673 nan 8.290 nan 0.000 0.500 117 G N -1.490 107.336 108.800 0.044 0.000 2.254 117 G HA2 0.475 4.434 3.960 -0.002 0.000 0.193 117 G HA3 0.475 4.434 3.960 -0.002 0.000 0.193 117 G C 0.655 175.564 174.900 0.015 0.000 1.233 117 G CA 0.754 45.870 45.100 0.028 0.000 1.290 117 G HN 2.384 nan 8.290 nan 0.000 0.517 118 T N -0.830 113.723 114.554 -0.001 0.000 2.766 118 T HA 0.433 4.782 4.350 -0.002 0.000 0.295 118 T C 1.362 176.069 174.700 0.011 0.000 1.024 118 T CA 1.095 63.184 62.100 -0.019 0.000 1.018 118 T CB 1.504 70.339 68.868 -0.056 0.000 1.002 118 T HN 0.774 nan 8.240 nan 0.000 0.532 119 Q N -0.598 119.205 119.800 0.004 0.000 2.096 119 Q HA -0.108 4.231 4.340 -0.002 0.000 0.204 119 Q C 1.996 178.021 176.000 0.042 0.000 0.982 119 Q CA 1.312 57.135 55.803 0.033 0.000 0.850 119 Q CB -0.245 28.501 28.738 0.015 0.000 0.901 119 Q HN 0.723 nan 8.270 nan 0.000 0.422 120 L N 0.192 121.414 121.223 -0.001 0.000 2.027 120 L HA -0.043 4.296 4.340 -0.002 0.000 0.206 120 L C 2.172 179.056 176.870 0.022 0.000 1.074 120 L CA 2.025 56.861 54.840 -0.006 0.000 0.745 120 L CB -0.715 41.321 42.059 -0.039 0.000 0.898 120 L HN 0.185 nan 8.230 nan 0.000 0.433 121 A N -1.323 121.502 122.820 0.008 0.000 1.908 121 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 121 A C 2.388 180.034 177.584 0.103 0.000 1.181 121 A CA 2.131 54.174 52.037 0.010 0.000 0.627 121 A CB -0.985 18.023 19.000 0.013 0.000 0.818 121 A HN 0.533 nan 8.150 nan 0.000 0.445 122 S N -0.243 115.544 115.700 0.145 0.000 2.368 122 S HA -0.006 4.462 4.470 -0.002 0.000 0.224 122 S C 2.327 177.070 174.600 0.238 0.000 1.029 122 S CA 1.117 59.436 58.200 0.199 0.000 0.988 122 S CB -0.488 62.798 63.200 0.143 0.000 0.838 122 S HN 0.809 nan 8.310 nan 0.000 0.462 123 A N 1.378 124.357 122.820 0.264 0.000 1.940 123 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 123 A C 2.087 179.910 177.584 0.399 0.000 1.176 123 A CA 1.185 53.500 52.037 0.464 0.000 0.631 123 A CB -0.730 18.455 19.000 0.308 0.000 0.814 123 A HN 0.456 nan 8.150 nan 0.000 0.446 124 L N -1.498 119.824 121.223 0.164 0.000 2.141 124 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 124 L C 2.592 179.445 176.870 -0.028 0.000 1.094 124 L CA 1.095 55.962 54.840 0.045 0.000 0.763 124 L CB -0.589 41.475 42.059 0.009 0.000 0.908 124 L HN 0.450 nan 8.230 nan 0.000 0.437 125 H N -0.907 118.204 119.070 0.068 0.000 2.395 125 H HA -0.065 4.490 4.556 -0.001 0.000 0.299 125 H C 2.384 177.694 175.328 -0.030 0.000 1.070 125 H CA 1.463 57.541 56.048 0.050 0.000 1.356 125 H CB 0.073 29.864 29.762 0.047 0.000 1.401 125 H HN 0.137 nan 8.280 nan 0.000 0.524 126 V N 1.180 121.123 119.914 0.048 0.000 2.295 126 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 126 V C 2.856 178.721 176.094 -0.382 0.000 1.049 126 V CA 1.572 63.713 62.300 -0.264 0.000 1.024 126 V CB -1.071 30.421 31.823 -0.551 0.000 0.648 126 V HN 0.444 nan 8.190 nan 0.000 0.447 127 A N 0.205 122.884 122.820 -0.235 0.000 1.908 127 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 127 A C 2.414 179.764 177.584 -0.390 0.000 1.181 127 A CA 2.317 54.102 52.037 -0.419 0.000 0.627 127 A CB -0.662 17.777 19.000 -0.935 0.000 0.818 127 A HN 0.519 nan 8.150 nan 0.000 0.445 128 R N -0.366 120.044 120.500 -0.151 0.000 2.096 128 R HA -0.181 4.158 4.340 -0.002 0.000 0.240 128 R C 2.242 178.600 176.300 0.096 0.000 1.139 128 R CA 2.500 58.700 56.100 0.168 0.000 0.952 128 R CB -0.597 29.861 30.300 0.263 0.000 0.854 128 R HN 0.668 nan 8.270 nan 0.000 0.436 129 T N -1.832 112.723 114.554 0.000 0.000 3.014 129 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 129 T C 2.016 176.674 174.700 -0.070 0.000 1.078 129 T CA 0.743 62.825 62.100 -0.030 0.000 1.135 129 T CB -0.165 68.665 68.868 -0.064 0.000 0.895 129 T HN 0.216 nan 8.240 nan 0.000 0.480 130 I N 1.763 122.255 120.570 -0.130 0.000 2.315 130 I HA -0.123 4.045 4.170 -0.002 0.000 0.248 130 I C 2.791 178.900 176.117 -0.012 0.000 1.117 130 I CA 1.177 62.411 61.300 -0.110 0.000 1.404 130 I CB -0.743 37.154 38.000 -0.171 0.000 1.071 130 I HN 0.260 nan 8.210 nan 0.000 0.419 131 T N 0.647 115.229 114.554 0.047 0.000 2.684 131 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 131 T C 2.022 176.772 174.700 0.084 0.000 1.036 131 T CA 1.380 63.560 62.100 0.133 0.000 1.148 131 T CB -0.248 68.793 68.868 0.289 0.000 0.863 131 T HN 0.310 nan 8.240 nan 0.000 0.436 132 R N 0.511 121.050 120.500 0.066 0.000 2.096 132 R HA 0.008 4.346 4.340 -0.002 0.000 0.235 132 R C 2.667 178.975 176.300 0.013 0.000 1.127 132 R CA 1.226 57.350 56.100 0.039 0.000 0.968 132 R CB -0.229 30.092 30.300 0.034 0.000 0.861 132 R HN 0.295 nan 8.270 nan 0.000 0.440 133 R N 0.872 121.369 120.500 -0.005 0.000 2.083 133 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 133 R C 2.203 178.500 176.300 -0.006 0.000 1.137 133 R CA 1.704 57.793 56.100 -0.019 0.000 0.951 133 R CB -0.336 29.939 30.300 -0.042 0.000 0.851 133 R HN 0.238 nan 8.270 nan 0.000 0.434 134 A N 0.877 123.702 122.820 0.007 0.000 1.883 134 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 134 A C 2.087 179.685 177.584 0.023 0.000 1.186 134 A CA 1.823 53.871 52.037 0.018 0.000 0.624 134 A CB -0.760 18.264 19.000 0.040 0.000 0.822 134 A HN 0.640 nan 8.150 nan 0.000 0.444 135 E N -0.345 119.874 120.200 0.031 0.000 2.085 135 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 135 E C 2.290 178.902 176.600 0.019 0.000 0.994 135 E CA 1.296 57.714 56.400 0.030 0.000 0.801 135 E CB -0.118 29.603 29.700 0.035 0.000 0.743 135 E HN 0.613 nan 8.360 nan 0.000 0.453 136 R N -0.091 120.415 120.500 0.010 0.000 2.091 136 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 136 R C 2.511 178.812 176.300 0.002 0.000 1.136 136 R CA 1.209 57.311 56.100 0.003 0.000 0.959 136 R CB -0.228 30.068 30.300 -0.006 0.000 0.856 136 R HN 0.189 nan 8.270 nan 0.000 0.437 137 Q N 0.727 120.526 119.800 -0.001 0.000 2.124 137 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 137 Q C 2.144 178.148 176.000 0.007 0.000 0.977 137 Q CA 1.358 57.159 55.803 -0.004 0.000 0.850 137 Q CB -0.163 28.568 28.738 -0.013 0.000 0.901 137 Q HN 0.395 nan 8.270 nan 0.000 0.429 138 I N -0.363 120.215 120.570 0.015 0.000 2.226 138 I HA -0.252 3.916 4.170 -0.002 0.000 0.245 138 I C 2.200 178.329 176.117 0.020 0.000 1.100 138 I CA 0.710 62.023 61.300 0.021 0.000 1.374 138 I CB -0.277 37.738 38.000 0.024 0.000 1.057 138 I HN -0.037 nan 8.210 nan 0.000 0.413 139 V N 0.407 120.332 119.914 0.018 0.000 2.343 139 V HA -0.347 3.772 4.120 -0.002 0.000 0.247 139 V C 2.472 178.575 176.094 0.015 0.000 1.051 139 V CA 2.098 64.408 62.300 0.017 0.000 1.036 139 V CB -0.820 31.013 31.823 0.016 0.000 0.654 139 V HN 0.527 nan 8.190 nan 0.000 0.451 140 Q N -0.443 119.363 119.800 0.011 0.000 2.045 140 Q HA -0.292 4.047 4.340 -0.002 0.000 0.206 140 Q C 2.294 178.303 176.000 0.015 0.000 0.991 140 Q CA 2.465 58.273 55.803 0.009 0.000 0.851 140 Q CB -0.275 28.464 28.738 0.001 0.000 0.911 140 Q HN 0.549 nan 8.270 nan 0.000 0.418 141 L N 0.662 121.897 121.223 0.020 0.000 1.989 141 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 141 L C 2.452 179.343 176.870 0.036 0.000 1.071 141 L CA 2.334 57.192 54.840 0.031 0.000 0.749 141 L CB -0.722 41.360 42.059 0.040 0.000 0.890 141 L HN 0.451 nan 8.230 nan 0.000 0.431 142 M N -0.849 118.770 119.600 0.032 0.000 2.144 142 M HA -0.287 4.192 4.480 -0.002 0.000 0.260 142 M C 2.191 178.511 176.300 0.033 0.000 1.067 142 M CA 1.799 57.119 55.300 0.034 0.000 1.095 142 M CB -0.176 32.441 32.600 0.028 0.000 1.365 142 M HN 0.265 nan 8.290 nan 0.000 0.406 143 R N -0.318 120.199 120.500 0.027 0.000 2.316 143 R HA -0.060 4.279 4.340 -0.002 0.000 0.202 143 R C 1.237 177.553 176.300 0.026 0.000 1.029 143 R CA 0.949 57.063 56.100 0.024 0.000 1.018 143 R CB 0.032 30.343 30.300 0.018 0.000 0.888 143 R HN 0.583 nan 8.270 nan 0.000 0.471 144 E N -0.752 119.466 120.200 0.031 0.000 2.421 144 E HA 0.082 4.431 4.350 -0.002 0.000 0.209 144 E C -0.204 176.422 176.600 0.042 0.000 0.871 144 E CA 0.225 56.645 56.400 0.033 0.000 1.064 144 E CB 0.869 30.588 29.700 0.031 0.000 1.075 144 E HN 0.076 nan 8.360 nan 0.000 0.513 145 E N 0.810 121.040 120.200 0.050 0.000 2.383 145 E HA 0.245 4.593 4.350 -0.002 0.000 0.275 145 E C -1.092 175.554 176.600 0.076 0.000 0.918 145 E CA -0.480 55.959 56.400 0.064 0.000 0.764 145 E CB 1.636 31.380 29.700 0.073 0.000 1.252 145 E HN 0.006 nan 8.360 nan 0.000 0.449 146 Q N 1.424 121.281 119.800 0.095 0.000 2.286 146 Q HA 0.353 4.692 4.340 -0.002 0.000 0.267 146 Q C 0.292 176.391 176.000 0.164 0.000 1.028 146 Q CA 0.103 55.978 55.803 0.121 0.000 0.901 146 Q CB 0.378 29.196 28.738 0.133 0.000 1.183 146 Q HN 0.418 nan 8.270 nan 0.000 0.392 147 I N -1.168 119.466 120.570 0.108 0.000 3.023 147 I HA 0.505 4.674 4.170 -0.002 0.000 0.312 147 I C -0.351 175.681 176.117 -0.142 0.000 1.056 147 I CA -1.387 59.925 61.300 0.021 0.000 1.033 147 I CB 1.629 39.617 38.000 -0.020 0.000 1.233 147 I HN 0.306 nan 8.210 nan 0.000 0.462 148 N N 2.862 121.196 118.700 -0.610 0.000 2.402 148 N HA 0.071 4.810 4.740 -0.002 0.000 0.259 148 N C 0.605 175.992 175.510 -0.205 0.000 1.167 148 N CA 0.097 52.759 53.050 -0.647 0.000 0.949 148 N CB 0.644 38.428 38.487 -1.172 0.000 1.212 148 N HN 0.606 nan 8.380 nan 0.000 0.493 149 Q N 1.840 121.600 119.800 -0.065 0.000 2.291 149 Q HA -0.144 4.195 4.340 -0.002 0.000 0.206 149 Q C 0.281 176.316 176.000 0.059 0.000 0.976 149 Q CA 1.075 56.883 55.803 0.009 0.000 0.875 149 Q CB 0.081 28.838 28.738 0.033 0.000 0.927 149 Q HN 0.652 nan 8.270 nan 0.000 0.450 150 D N 0.075 120.524 120.400 0.082 0.000 2.149 150 D HA -0.118 4.521 4.640 -0.002 0.000 0.198 150 D C 1.942 178.457 176.300 0.359 0.000 0.990 150 D CA 0.699 54.821 54.000 0.203 0.000 0.839 150 D CB -0.015 40.898 40.800 0.188 0.000 0.948 150 D HN 0.036 nan 8.370 nan 0.000 0.460 151 V N 0.551 120.584 119.914 0.199 0.000 2.358 151 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 151 V C 2.313 178.470 176.094 0.106 0.000 1.047 151 V CA 1.025 63.343 62.300 0.031 0.000 1.035 151 V CB -0.383 31.365 31.823 -0.125 0.000 0.658 151 V HN 0.187 nan 8.190 nan 0.000 0.452 152 L N -0.053 121.222 121.223 0.087 0.000 2.046 152 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 152 L C 2.148 179.086 176.870 0.114 0.000 1.077 152 L CA 1.792 56.680 54.840 0.080 0.000 0.747 152 L CB -0.534 41.557 42.059 0.052 0.000 0.896 152 L HN 0.212 nan 8.230 nan 0.000 0.432 153 I N -1.218 119.442 120.570 0.150 0.000 2.127 153 I HA -0.357 3.812 4.170 -0.002 0.000 0.241 153 I C 2.360 178.599 176.117 0.204 0.000 1.075 153 I CA 1.989 63.384 61.300 0.158 0.000 1.334 153 I CB -0.456 37.644 38.000 0.166 0.000 1.040 153 I HN 0.329 nan 8.210 nan 0.000 0.405 154 F N 1.218 121.264 119.950 0.160 0.000 2.146 154 F HA -0.207 4.316 4.527 -0.006 0.000 0.298 154 F C 2.328 178.182 175.800 0.090 0.000 1.096 154 F CA 1.557 59.661 58.000 0.175 0.000 1.275 154 F CB -0.074 39.119 39.000 0.322 0.000 1.008 154 F HN -0.106 nan 8.300 nan 0.000 0.480 155 I N 0.726 121.360 120.570 0.107 0.000 2.315 155 I HA -0.277 3.891 4.170 -0.002 0.000 0.248 155 I C 2.155 178.252 176.117 -0.033 0.000 1.117 155 I CA 1.296 62.596 61.300 0.001 0.000 1.404 155 I CB -1.620 36.430 38.000 0.082 0.000 1.071 155 I HN 0.281 nan 8.210 nan 0.000 0.419 156 N N 1.656 120.360 118.700 0.006 0.000 2.025 156 N HA -0.259 4.480 4.740 -0.002 0.000 0.194 156 N C 1.976 177.469 175.510 -0.029 0.000 1.044 156 N CA 1.762 54.816 53.050 0.007 0.000 0.851 156 N CB -0.228 38.276 38.487 0.028 0.000 1.036 156 N HN 0.033 nan 8.380 nan 0.000 0.422 157 R N 0.016 120.477 120.500 -0.065 0.000 2.105 157 R HA -0.030 4.309 4.340 -0.002 0.000 0.239 157 R C 2.090 178.297 176.300 -0.155 0.000 1.135 157 R CA 0.797 56.841 56.100 -0.093 0.000 0.967 157 R CB -1.020 29.227 30.300 -0.088 0.000 0.861 157 R HN 0.373 nan 8.270 nan 0.000 0.442 158 L N 0.350 121.388 121.223 -0.309 0.000 2.079 158 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 158 L C 1.981 178.802 176.870 -0.082 0.000 1.081 158 L CA 2.314 56.943 54.840 -0.353 0.000 0.752 158 L CB -0.710 41.058 42.059 -0.485 0.000 0.896 158 L HN 0.386 nan 8.230 nan 0.000 0.433 159 S N -2.163 113.578 115.700 0.068 0.000 2.428 159 S HA -0.130 4.339 4.470 -0.002 0.000 0.230 159 S C 1.687 176.397 174.600 0.184 0.000 1.014 159 S CA 0.848 59.181 58.200 0.223 0.000 0.957 159 S CB -0.593 62.716 63.200 0.182 0.000 0.784 159 S HN 0.465 nan 8.310 nan 0.000 0.499 160 D N 0.838 121.291 120.400 0.088 0.000 2.117 160 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 160 D C 1.583 177.926 176.300 0.072 0.000 0.982 160 D CA 1.251 55.302 54.000 0.085 0.000 0.828 160 D CB -0.593 40.223 40.800 0.026 0.000 0.967 160 D HN 0.601 nan 8.370 nan 0.000 0.464 161 Y N 0.661 120.895 120.300 -0.111 0.000 2.128 161 Y HA -0.283 4.265 4.550 -0.004 0.000 0.284 161 Y C 1.983 177.831 175.900 -0.086 0.000 1.154 161 Y CA 1.541 59.520 58.100 -0.203 0.000 1.149 161 Y CB -0.535 37.667 38.460 -0.430 0.000 0.976 161 Y HN -0.166 nan 8.280 nan 0.000 0.505 162 F N -0.820 119.076 119.950 -0.089 0.000 2.186 162 F HA -0.129 4.399 4.527 0.002 0.000 0.299 162 F C 2.244 177.927 175.800 -0.195 0.000 1.090 162 F CA 1.274 59.185 58.000 -0.149 0.000 1.307 162 F CB -1.355 37.696 39.000 0.084 0.000 1.019 162 F HN 0.203 nan 8.300 nan 0.000 0.489 163 F N 0.802 120.746 119.950 -0.010 0.000 2.069 163 F HA -0.182 4.343 4.527 -0.004 0.000 0.298 163 F C 2.372 178.090 175.800 -0.136 0.000 1.113 163 F CA 1.603 59.563 58.000 -0.066 0.000 1.214 163 F CB -0.762 38.264 39.000 0.044 0.000 0.978 163 F HN -0.086 nan 8.300 nan 0.000 0.474 164 A N 0.384 123.166 122.820 -0.064 0.000 1.908 164 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 164 A C 2.386 179.862 177.584 -0.180 0.000 1.181 164 A CA 1.964 53.926 52.037 -0.124 0.000 0.627 164 A CB -1.622 17.361 19.000 -0.028 0.000 0.818 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 A N -0.327 122.320 122.820 -0.288 0.000 1.930 165 A HA 0.215 4.533 4.320 -0.002 0.000 0.217 165 A C 2.477 179.923 177.584 -0.231 0.000 1.175 165 A CA 1.916 53.782 52.037 -0.284 0.000 0.627 165 A CB -0.917 17.812 19.000 -0.452 0.000 0.815 165 A HN 1.013 nan 8.150 nan 0.000 0.443 166 A N 0.086 122.718 122.820 -0.314 0.000 1.877 166 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 166 A C 2.249 179.663 177.584 -0.283 0.000 1.186 166 A CA 1.458 53.276 52.037 -0.366 0.000 0.620 166 A CB -0.501 17.987 19.000 -0.854 0.000 0.822 166 A HN 0.530 nan 8.150 nan 0.000 0.443 167 R N -2.121 118.165 120.500 -0.357 0.000 2.091 167 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 167 R C 2.141 178.393 176.300 -0.081 0.000 1.136 167 R CA 1.697 57.666 56.100 -0.218 0.000 0.959 167 R CB -0.618 29.500 30.300 -0.302 0.000 0.856 167 R HN 0.674 nan 8.270 nan 0.000 0.437 168 Y N 1.544 121.670 120.300 -0.291 0.000 2.181 168 Y HA -0.188 4.364 4.550 0.003 0.000 0.288 168 Y C 2.321 178.131 175.900 -0.151 0.000 1.146 168 Y CA 0.960 58.869 58.100 -0.318 0.000 1.164 168 Y CB -0.574 37.427 38.460 -0.766 0.000 0.982 168 Y HN 0.052 nan 8.280 nan 0.000 0.515 169 A N 0.503 123.195 122.820 -0.214 0.000 1.883 169 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 169 A C 2.182 179.674 177.584 -0.153 0.000 1.186 169 A CA 1.987 53.895 52.037 -0.215 0.000 0.624 169 A CB -0.885 18.038 19.000 -0.129 0.000 0.822 169 A HN 0.554 nan 8.150 nan 0.000 0.444 170 N N -1.277 117.370 118.700 -0.088 0.000 2.069 170 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 170 N C 1.602 177.088 175.510 -0.040 0.000 1.031 170 N CA 1.866 54.885 53.050 -0.051 0.000 0.852 170 N CB -0.733 37.746 38.487 -0.012 0.000 1.018 170 N HN 0.717 nan 8.380 nan 0.000 0.423 171 Y N 1.436 121.652 120.300 -0.140 0.000 2.165 171 Y HA -0.132 4.418 4.550 0.001 0.000 0.286 171 Y C 2.123 177.922 175.900 -0.169 0.000 1.155 171 Y CA 1.411 59.440 58.100 -0.118 0.000 1.164 171 Y CB -0.434 37.993 38.460 -0.056 0.000 0.978 171 Y HN 0.007 nan 8.280 nan 0.000 0.513 172 L N 0.256 121.359 121.223 -0.200 0.000 2.191 172 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 172 L C 1.594 178.353 176.870 -0.185 0.000 1.103 172 L CA 1.627 56.301 54.840 -0.276 0.000 0.769 172 L CB -0.359 41.504 42.059 -0.327 0.000 0.908 172 L HN 0.352 nan 8.230 nan 0.000 0.438 173 E N -0.648 119.429 120.200 -0.205 0.000 2.501 173 E HA 0.043 4.391 4.350 -0.002 0.000 0.201 173 E C -0.193 176.284 176.600 -0.205 0.000 1.016 173 E CA -0.159 56.091 56.400 -0.251 0.000 0.920 173 E CB 0.458 29.964 29.700 -0.324 0.000 1.023 173 E HN 0.325 nan 8.360 nan 0.000 0.474 174 Q N 0.809 120.485 119.800 -0.206 0.000 2.453 174 Q HA -0.242 4.096 4.340 -0.002 0.000 0.294 174 Q C -0.234 175.705 176.000 -0.103 0.000 1.295 174 Q CA 0.485 56.190 55.803 -0.164 0.000 0.853 174 Q CB -1.461 27.185 28.738 -0.154 0.000 1.193 174 Q HN 0.169 nan 8.270 nan 0.000 0.461 175 Q N 1.576 121.323 119.800 -0.088 0.000 2.331 175 Q HA 0.341 4.680 4.340 -0.002 0.000 0.257 175 Q C -2.350 173.639 176.000 -0.019 0.000 0.957 175 Q CA -2.100 53.670 55.803 -0.054 0.000 0.923 175 Q CB 1.054 29.758 28.738 -0.057 0.000 1.212 175 Q HN 0.020 nan 8.270 nan 0.000 0.443 176 P HA 0.082 nan 4.420 nan 0.000 0.271 176 P C -0.764 176.554 177.300 0.029 0.000 1.218 176 P CA -0.086 63.025 63.100 0.018 0.000 0.780 176 P CB 0.720 32.431 31.700 0.018 0.000 0.901 177 D N 2.253 122.681 120.400 0.047 0.000 2.372 177 D HA 0.187 4.826 4.640 -0.002 0.000 0.243 177 D C 0.335 176.677 176.300 0.070 0.000 1.121 177 D CA 0.418 54.456 54.000 0.063 0.000 0.898 177 D CB 0.551 41.400 40.800 0.081 0.000 1.202 177 D HN 0.165 nan 8.370 nan 0.000 0.428 178 M N 1.840 121.485 119.600 0.075 0.000 2.404 178 M HA 0.287 4.765 4.480 -0.002 0.000 0.338 178 M C -0.427 175.944 176.300 0.118 0.000 1.150 178 M CA -0.932 54.416 55.300 0.079 0.000 1.016 178 M CB 1.267 33.904 32.600 0.061 0.000 1.672 178 M HN 0.076 nan 8.290 nan 0.000 0.448 179 L N 2.426 123.723 121.223 0.123 0.000 2.375 179 L HA 0.281 4.620 4.340 -0.002 0.000 0.271 179 L C -0.279 176.714 176.870 0.205 0.000 1.107 179 L CA -0.296 54.643 54.840 0.166 0.000 0.806 179 L CB -0.065 42.065 42.059 0.119 0.000 1.146 179 L HN 0.428 nan 8.230 nan 0.000 0.447 180 Y N 3.015 123.383 120.300 0.114 0.000 2.605 180 Y HA 0.077 4.626 4.550 -0.003 0.000 0.336 180 Y C 1.558 177.500 175.900 0.071 0.000 1.111 180 Y CA -0.670 57.485 58.100 0.092 0.000 1.422 180 Y CB 0.379 38.922 38.460 0.138 0.000 1.193 180 Y HN 0.723 nan 8.280 nan 0.000 0.526 181 R N 2.785 123.252 120.500 -0.055 0.000 2.152 181 R HA -0.136 4.202 4.340 -0.002 0.000 0.232 181 R C 0.052 176.114 176.300 -0.396 0.000 1.117 181 R CA 2.053 58.051 56.100 -0.171 0.000 0.981 181 R CB -0.401 29.869 30.300 -0.050 0.000 0.870 181 R HN 0.694 nan 8.270 nan 0.000 0.451 182 N N 0.595 118.751 118.700 -0.906 0.000 2.235 182 N HA 0.026 4.765 4.740 -0.002 0.000 0.209 182 N C -0.672 174.382 175.510 -0.760 0.000 1.122 182 N CA -0.286 52.320 53.050 -0.740 0.000 0.845 182 N CB 0.972 39.174 38.487 -0.474 0.000 1.004 182 N HN 0.078 nan 8.380 nan 0.000 0.499 183 S N 1.188 116.413 115.700 -0.793 0.000 2.549 183 S HA 0.354 4.823 4.470 -0.002 0.000 0.279 183 S C 0.482 174.998 174.600 -0.140 0.000 1.321 183 S CA -0.477 57.591 58.200 -0.220 0.000 1.054 183 S CB 0.294 63.536 63.200 0.070 0.000 0.899 183 S HN 0.354 nan 8.310 nan 0.000 0.497 184 K N 2.962 123.311 120.400 -0.085 0.000 2.102 184 K HA 0.272 4.591 4.320 -0.002 0.000 0.244 184 K C -0.322 176.167 176.600 -0.185 0.000 1.021 184 K CA -0.439 55.781 56.287 -0.112 0.000 0.913 184 K CB -0.062 32.389 32.500 -0.082 0.000 1.062 184 K HN 0.785 nan 8.250 nan 0.000 0.485 185 D N 1.732 122.040 120.400 -0.153 0.000 2.348 185 D HA 0.151 4.790 4.640 -0.002 0.000 0.259 185 D C 1.191 177.341 176.300 -0.251 0.000 1.296 185 D CA 0.295 54.194 54.000 -0.170 0.000 0.931 185 D CB 0.553 41.300 40.800 -0.088 0.000 1.067 185 D HN 0.382 nan 8.370 nan 0.000 0.503 186 V N -0.323 119.304 119.914 -0.478 0.000 3.431 186 V HA 0.281 4.400 4.120 -0.002 0.000 0.253 186 V C 0.443 176.229 176.094 -0.513 0.000 1.184 186 V CA 0.182 62.102 62.300 -0.633 0.000 1.104 186 V CB -0.383 30.709 31.823 -1.219 0.000 0.799 186 V HN 0.029 nan 8.190 nan 0.000 0.462 187 F N 2.139 121.964 119.950 -0.208 0.000 2.391 187 F HA 0.799 5.325 4.527 -0.001 0.000 0.359 187 F C 0.609 176.362 175.800 -0.078 0.000 1.122 187 F CA -0.625 57.298 58.000 -0.129 0.000 1.120 187 F CB 1.162 40.109 39.000 -0.089 0.000 1.142 187 F HN -0.008 nan 8.300 nan 0.000 0.483 188 R N 0.000 120.572 120.500 0.120 0.000 2.786 188 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 188 R CA 0.000 56.135 56.100 0.057 0.000 0.921 188 R CB 0.000 30.310 30.300 0.017 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535