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 3b42_1_A DATA FIRST_RESID 36 DATA SEQUENCE SSLDLQLKNA RNLAGLIIHD IDGYMMKGDS SEVDRFISAV KSKNFIMDLR DATA SEQUENCE VFDEQAKEVS PTPSQTPNAK IQQAIAAGRT LEFKETLDGK RTLSLVLPFP DATA SEQUENCE NEQRCQSCHD AGAAYLGGLL VTTSIE 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.607 174.600 0.012 0.000 1.055 36 S CA 0.000 58.206 58.200 0.011 0.000 1.107 36 S CB 0.000 63.206 63.200 0.010 0.000 0.593 37 S N 1.223 116.930 115.700 0.011 0.000 2.383 37 S HA 0.062 4.532 4.470 0.000 0.000 0.227 37 S C 1.878 176.486 174.600 0.013 0.000 1.026 37 S CA 1.507 59.714 58.200 0.012 0.000 0.981 37 S CB -0.387 62.818 63.200 0.009 0.000 0.818 37 S HN 0.880 nan 8.310 nan 0.000 0.472 38 L N 2.325 123.555 121.223 0.012 0.000 2.044 38 L HA 0.054 4.394 4.340 0.000 0.000 0.205 38 L C 1.771 178.649 176.870 0.014 0.000 1.075 38 L CA 1.923 56.770 54.840 0.012 0.000 0.747 38 L CB -0.891 41.174 42.059 0.010 0.000 0.903 38 L HN 0.097 nan 8.230 nan 0.000 0.435 39 D N -0.349 120.059 120.400 0.014 0.000 2.123 39 D HA -0.220 4.420 4.640 0.000 0.000 0.196 39 D C 2.192 178.503 176.300 0.019 0.000 0.992 39 D CA 1.598 55.608 54.000 0.016 0.000 0.833 39 D CB -0.192 40.617 40.800 0.015 0.000 0.954 39 D HN 0.307 nan 8.370 nan 0.000 0.455 40 L N 0.897 122.132 121.223 0.020 0.000 2.046 40 L HA -0.199 4.141 4.340 0.000 0.000 0.208 40 L C 2.252 179.138 176.870 0.026 0.000 1.077 40 L CA 1.708 56.563 54.840 0.025 0.000 0.747 40 L CB -0.600 41.474 42.059 0.025 0.000 0.896 40 L HN -0.139 nan 8.230 nan 0.000 0.432 41 Q N -0.596 119.217 119.800 0.022 0.000 2.084 41 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 41 Q C 2.151 178.164 176.000 0.022 0.000 0.978 41 Q CA 1.934 57.751 55.803 0.022 0.000 0.844 41 Q CB -0.373 28.376 28.738 0.018 0.000 0.898 41 Q HN 0.597 nan 8.270 nan 0.000 0.426 42 L N -0.093 121.142 121.223 0.019 0.000 2.056 42 L HA -0.168 4.172 4.340 0.000 0.000 0.207 42 L C 2.468 179.351 176.870 0.022 0.000 1.078 42 L CA 1.492 56.343 54.840 0.018 0.000 0.749 42 L CB -0.511 41.557 42.059 0.016 0.000 0.901 42 L HN 0.232 nan 8.230 nan 0.000 0.433 43 K N 0.733 121.148 120.400 0.024 0.000 2.026 43 K HA -0.191 4.130 4.320 0.000 0.000 0.208 43 K C 1.781 178.400 176.600 0.033 0.000 1.048 43 K CA 1.845 58.149 56.287 0.028 0.000 0.929 43 K CB -0.099 32.419 32.500 0.029 0.000 0.713 43 K HN 0.384 nan 8.250 nan 0.000 0.439 44 N N -0.026 118.694 118.700 0.034 0.000 2.149 44 N HA -0.179 4.561 4.740 0.000 0.000 0.188 44 N C 1.814 177.347 175.510 0.039 0.000 1.019 44 N CA 0.866 53.940 53.050 0.040 0.000 0.857 44 N CB -0.142 38.370 38.487 0.041 0.000 0.997 44 N HN 0.269 nan 8.380 nan 0.000 0.426 45 A N 1.757 124.597 122.820 0.032 0.000 1.898 45 A HA -0.102 4.218 4.320 0.000 0.000 0.216 45 A C 2.145 179.745 177.584 0.026 0.000 1.181 45 A CA 1.099 53.153 52.037 0.028 0.000 0.620 45 A CB -0.346 18.667 19.000 0.021 0.000 0.819 45 A HN 0.213 nan 8.150 nan 0.000 0.442 46 R N -0.231 120.284 120.500 0.025 0.000 2.092 46 R HA -0.079 4.261 4.340 0.000 0.000 0.231 46 R C 1.933 178.249 176.300 0.027 0.000 1.119 46 R CA 1.604 57.717 56.100 0.021 0.000 0.970 46 R CB -0.419 29.894 30.300 0.021 0.000 0.864 46 R HN 0.688 nan 8.270 nan 0.000 0.440 47 N N 0.377 119.100 118.700 0.038 0.000 2.270 47 N HA -0.133 4.607 4.740 0.000 0.000 0.181 47 N C 1.641 177.185 175.510 0.057 0.000 1.016 47 N CA 0.408 53.489 53.050 0.051 0.000 0.870 47 N CB -0.006 38.514 38.487 0.055 0.000 0.979 47 N HN 0.044 nan 8.380 nan 0.000 0.431 48 L N 1.417 122.673 121.223 0.054 0.000 2.046 48 L HA -0.035 4.305 4.340 0.000 0.000 0.208 48 L C 2.164 179.065 176.870 0.052 0.000 1.077 48 L CA 1.401 56.281 54.840 0.067 0.000 0.747 48 L CB -0.730 41.367 42.059 0.063 0.000 0.896 48 L HN 0.046 nan 8.230 nan 0.000 0.432 49 A N -0.413 122.422 122.820 0.025 0.000 1.902 49 A HA -0.044 4.276 4.320 0.000 0.000 0.217 49 A C 2.350 179.910 177.584 -0.040 0.000 1.181 49 A CA 1.487 53.523 52.037 -0.001 0.000 0.623 49 A CB -1.605 17.390 19.000 -0.009 0.000 0.818 49 A HN 0.536 nan 8.150 nan 0.000 0.443 50 G N -0.075 108.701 108.800 -0.039 0.000 2.418 50 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 50 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 50 G C 1.508 176.336 174.900 -0.121 0.000 1.158 50 G CA 1.245 46.272 45.100 -0.123 0.000 0.771 50 G HN 0.546 nan 8.290 nan 0.000 0.545 51 L N 0.668 121.926 121.223 0.059 0.000 2.017 51 L HA -0.016 4.324 4.340 0.000 0.000 0.208 51 L C 2.520 179.471 176.870 0.134 0.000 1.073 51 L CA 1.430 56.356 54.840 0.145 0.000 0.745 51 L CB -0.300 41.852 42.059 0.156 0.000 0.894 51 L HN 0.097 nan 8.230 nan 0.000 0.432 52 I N -0.330 120.300 120.570 0.100 0.000 2.226 52 I HA -0.273 3.897 4.170 0.000 0.000 0.245 52 I C 2.636 178.801 176.117 0.080 0.000 1.100 52 I CA 1.592 62.977 61.300 0.142 0.000 1.374 52 I CB -1.002 37.056 38.000 0.096 0.000 1.057 52 I HN 0.393 nan 8.210 nan 0.000 0.413 53 I N 0.061 120.597 120.570 -0.057 0.000 2.353 53 I HA -0.296 3.874 4.170 0.000 0.000 0.248 53 I C 2.658 178.723 176.117 -0.086 0.000 1.119 53 I CA 1.249 62.486 61.300 -0.105 0.000 1.417 53 I CB -0.249 37.639 38.000 -0.186 0.000 1.078 53 I HN 0.227 nan 8.210 nan 0.000 0.421 54 H N 0.525 119.611 119.070 0.028 0.000 2.423 54 H HA -0.122 4.434 4.556 0.000 0.000 0.297 54 H C 1.719 177.041 175.328 -0.010 0.000 1.075 54 H CA 1.369 57.422 56.048 0.008 0.000 1.342 54 H CB -0.378 29.397 29.762 0.020 0.000 1.395 54 H HN 0.390 nan 8.280 nan 0.000 0.530 55 D N 0.601 121.079 120.400 0.130 0.000 2.084 55 D HA -0.104 4.536 4.640 0.000 0.000 0.196 55 D C 2.321 178.513 176.300 -0.181 0.000 0.985 55 D CA 0.520 54.559 54.000 0.065 0.000 0.826 55 D CB -0.412 40.553 40.800 0.276 0.000 0.978 55 D HN 0.266 nan 8.370 nan 0.000 0.456 56 I N 0.702 121.100 120.570 -0.287 0.000 2.614 56 I HA -0.219 3.951 4.170 0.000 0.000 0.258 56 I C 1.192 177.229 176.117 -0.133 0.000 1.189 56 I CA 1.047 62.116 61.300 -0.386 0.000 1.462 56 I CB 0.144 38.008 38.000 -0.227 0.000 1.092 56 I HN -0.134 nan 8.210 nan 0.000 0.442 57 D N 0.815 121.173 120.400 -0.070 0.000 2.149 57 D HA -0.165 4.475 4.640 0.000 0.000 0.198 57 D C 2.104 178.356 176.300 -0.079 0.000 0.990 57 D CA 1.511 55.490 54.000 -0.036 0.000 0.839 57 D CB -0.490 40.322 40.800 0.021 0.000 0.948 57 D HN 0.509 nan 8.370 nan 0.000 0.460 58 G N -0.646 108.068 108.800 -0.144 0.000 2.432 58 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 58 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 58 G C 1.319 176.009 174.900 -0.349 0.000 1.135 58 G CA 0.463 45.409 45.100 -0.258 0.000 0.767 58 G HN 0.299 nan 8.290 nan 0.000 0.550 59 Y N -0.070 120.114 120.300 -0.193 0.000 2.395 59 Y HA 0.104 4.654 4.550 0.000 0.000 0.293 59 Y C 2.875 178.713 175.900 -0.104 0.000 1.123 59 Y CA 0.594 58.597 58.100 -0.161 0.000 1.227 59 Y CB 0.044 38.351 38.460 -0.256 0.000 1.012 59 Y HN 0.042 nan 8.280 nan 0.000 0.552 60 M N -1.091 118.518 119.600 0.016 0.000 2.254 60 M HA -0.154 4.326 4.480 0.000 0.000 0.265 60 M C 1.804 178.098 176.300 -0.010 0.000 1.066 60 M CA 1.191 56.495 55.300 0.007 0.000 1.123 60 M CB -0.844 31.753 32.600 -0.006 0.000 1.388 60 M HN 0.281 nan 8.290 nan 0.000 0.425 61 M N 0.155 119.732 119.600 -0.039 0.000 2.446 61 M HA -0.141 4.339 4.480 0.000 0.000 0.263 61 M C 1.667 177.946 176.300 -0.035 0.000 1.066 61 M CA 1.222 56.496 55.300 -0.043 0.000 1.087 61 M CB -0.997 31.562 32.600 -0.067 0.000 1.406 61 M HN 0.295 nan 8.290 nan 0.000 0.459 62 K N -0.438 119.946 120.400 -0.027 0.000 2.296 62 K HA 0.107 4.427 4.320 0.000 0.000 0.200 62 K C 1.067 177.671 176.600 0.006 0.000 1.048 62 K CA 0.639 56.921 56.287 -0.009 0.000 0.966 62 K CB -0.066 32.442 32.500 0.014 0.000 0.754 62 K HN 0.485 nan 8.250 nan 0.000 0.466 63 G N 2.982 111.788 108.800 0.010 0.000 2.273 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.280 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.280 63 G C -0.721 174.190 174.900 0.019 0.000 1.047 63 G CA 0.550 45.657 45.100 0.012 0.000 0.869 63 G HN 0.366 nan 8.290 nan 0.000 0.502 64 D N -0.860 119.559 120.400 0.032 0.000 2.473 64 D HA 0.693 5.333 4.640 0.000 0.000 0.253 64 D C 1.371 177.696 176.300 0.042 0.000 1.233 64 D CA 0.513 54.535 54.000 0.037 0.000 0.908 64 D CB 0.719 41.547 40.800 0.046 0.000 1.170 64 D HN 0.266 nan 8.370 nan 0.000 0.558 65 S N 2.102 117.819 115.700 0.029 0.000 2.383 65 S HA -0.200 4.270 4.470 0.000 0.000 0.229 65 S C 1.807 176.423 174.600 0.026 0.000 1.030 65 S CA 1.977 60.192 58.200 0.025 0.000 1.002 65 S CB -0.150 63.060 63.200 0.016 0.000 0.829 65 S HN 0.411 nan 8.310 nan 0.000 0.467 66 S N 0.489 116.205 115.700 0.027 0.000 2.370 66 S HA -0.176 4.295 4.470 0.000 0.000 0.226 66 S C 1.891 176.509 174.600 0.031 0.000 1.033 66 S CA 1.602 59.817 58.200 0.025 0.000 1.011 66 S CB -0.317 62.899 63.200 0.027 0.000 0.852 66 S HN 0.600 nan 8.310 nan 0.000 0.457 67 E N 0.459 120.693 120.200 0.058 0.000 2.106 67 E HA -0.055 4.295 4.350 0.000 0.000 0.192 67 E C 2.277 178.884 176.600 0.012 0.000 0.984 67 E CA 1.010 57.462 56.400 0.087 0.000 0.806 67 E CB -0.484 29.340 29.700 0.206 0.000 0.750 67 E HN 0.468 nan 8.360 nan 0.000 0.458 68 V N 2.281 122.212 119.914 0.030 0.000 2.307 68 V HA -0.226 3.894 4.120 0.000 0.000 0.245 68 V C 1.894 177.997 176.094 0.015 0.000 1.045 68 V CA 1.875 64.185 62.300 0.017 0.000 1.024 68 V CB -0.447 31.395 31.823 0.032 0.000 0.651 68 V HN 0.136 nan 8.190 nan 0.000 0.449 69 D N 0.040 120.441 120.400 0.002 0.000 2.104 69 D HA -0.165 4.475 4.640 0.000 0.000 0.194 69 D C 2.377 178.653 176.300 -0.040 0.000 0.994 69 D CA 1.280 55.271 54.000 -0.015 0.000 0.830 69 D CB -0.265 40.528 40.800 -0.012 0.000 0.959 69 D HN 0.395 nan 8.370 nan 0.000 0.452 70 R N -0.300 120.176 120.500 -0.040 0.000 2.096 70 R HA -0.106 4.234 4.340 0.000 0.000 0.235 70 R C 2.318 178.548 176.300 -0.118 0.000 1.127 70 R CA 0.583 56.646 56.100 -0.062 0.000 0.968 70 R CB -0.434 29.848 30.300 -0.030 0.000 0.861 70 R HN 0.194 nan 8.270 nan 0.000 0.440 71 F N 1.651 121.399 119.950 -0.338 0.000 2.075 71 F HA -0.144 4.383 4.527 0.000 0.000 0.297 71 F C 2.018 177.641 175.800 -0.296 0.000 1.113 71 F CA 1.314 59.038 58.000 -0.459 0.000 1.218 71 F CB -0.292 38.249 39.000 -0.765 0.000 0.984 71 F HN -0.154 nan 8.300 nan 0.000 0.472 72 I N -0.390 120.026 120.570 -0.257 0.000 2.208 72 I HA -0.359 3.811 4.170 0.000 0.000 0.245 72 I C 2.459 178.382 176.117 -0.324 0.000 1.097 72 I CA 1.634 62.752 61.300 -0.302 0.000 1.363 72 I CB -0.735 37.203 38.000 -0.104 0.000 1.051 72 I HN 0.121 nan 8.210 nan 0.000 0.413 73 S N 0.461 116.024 115.700 -0.227 0.000 2.383 73 S HA -0.108 4.362 4.470 0.000 0.000 0.227 73 S C 2.222 176.689 174.600 -0.221 0.000 1.026 73 S CA 1.219 59.311 58.200 -0.180 0.000 0.981 73 S CB -0.264 62.869 63.200 -0.112 0.000 0.818 73 S HN 0.546 nan 8.310 nan 0.000 0.472 74 A N 1.437 124.090 122.820 -0.278 0.000 1.898 74 A HA -0.053 4.267 4.320 0.000 0.000 0.216 74 A C 2.402 179.770 177.584 -0.360 0.000 1.181 74 A CA 1.674 53.563 52.037 -0.247 0.000 0.620 74 A CB -0.969 17.912 19.000 -0.199 0.000 0.819 74 A HN 0.539 nan 8.150 nan 0.000 0.442 75 V N -2.438 117.032 119.914 -0.740 0.000 2.667 75 V HA -0.098 4.022 4.120 0.000 0.000 0.252 75 V C 1.797 177.477 176.094 -0.690 0.000 1.065 75 V CA 2.190 63.787 62.300 -1.172 0.000 1.083 75 V CB -0.695 30.230 31.823 -1.496 0.000 0.692 75 V HN 0.481 nan 8.190 nan 0.000 0.468 76 K N 1.831 121.986 120.400 -0.408 0.000 2.305 76 K HA 0.132 4.452 4.320 0.000 0.000 0.199 76 K C 1.361 177.891 176.600 -0.117 0.000 1.047 76 K CA 0.826 56.979 56.287 -0.224 0.000 0.976 76 K CB -0.006 32.387 32.500 -0.179 0.000 0.765 76 K HN 0.731 nan 8.250 nan 0.000 0.474 77 S N 1.520 117.157 115.700 -0.106 0.000 2.589 77 S HA -0.019 4.452 4.470 0.000 0.000 0.265 77 S C 0.974 175.588 174.600 0.022 0.000 1.342 77 S CA -0.363 57.816 58.200 -0.036 0.000 1.005 77 S CB 0.958 64.138 63.200 -0.033 0.000 0.909 77 S HN 0.302 nan 8.310 nan 0.000 0.555 78 K N 0.520 120.932 120.400 0.021 0.000 2.439 78 K HA 0.035 4.355 4.320 0.000 0.000 0.197 78 K C 0.451 177.080 176.600 0.048 0.000 1.041 78 K CA 0.803 57.111 56.287 0.035 0.000 0.970 78 K CB -0.388 32.123 32.500 0.017 0.000 0.773 78 K HN 0.422 nan 8.250 nan 0.000 0.479 79 N N 0.204 118.937 118.700 0.054 0.000 2.270 79 N HA 0.005 4.745 4.740 0.000 0.000 0.198 79 N C 0.609 176.177 175.510 0.096 0.000 1.117 79 N CA 0.031 53.113 53.050 0.053 0.000 0.845 79 N CB -0.021 38.487 38.487 0.036 0.000 0.980 79 N HN 0.165 nan 8.380 nan 0.000 0.486 80 F N 1.378 121.299 119.950 -0.048 0.000 2.113 80 F HA 0.147 4.674 4.527 0.000 0.000 0.297 80 F C 0.566 176.348 175.800 -0.030 0.000 1.103 80 F CA 0.952 58.919 58.000 -0.054 0.000 1.248 80 F CB 0.189 39.142 39.000 -0.079 0.000 0.999 80 F HN -0.169 nan 8.300 nan 0.000 0.475 81 I N 1.213 121.711 120.570 -0.122 0.000 2.595 81 I HA 0.101 4.271 4.170 0.000 0.000 0.275 81 I C 0.575 176.650 176.117 -0.071 0.000 1.092 81 I CA -0.041 61.138 61.300 -0.202 0.000 1.145 81 I CB 1.144 39.028 38.000 -0.194 0.000 1.276 81 I HN 0.122 nan 8.210 nan 0.000 0.497 82 M N 1.636 121.200 119.600 -0.060 0.000 2.319 82 M HA 0.020 4.501 4.480 0.000 0.000 0.265 82 M C 0.036 176.326 176.300 -0.017 0.000 1.068 82 M CA 1.475 56.761 55.300 -0.023 0.000 1.118 82 M CB -0.011 32.579 32.600 -0.016 0.000 1.395 82 M HN 0.440 nan 8.290 nan 0.000 0.435 83 D N -0.672 119.711 120.400 -0.028 0.000 2.736 83 D HA 0.557 5.197 4.640 0.000 0.000 0.223 83 D C -2.034 174.260 176.300 -0.011 0.000 1.231 83 D CA -0.471 53.525 54.000 -0.007 0.000 0.818 83 D CB 2.077 42.886 40.800 0.016 0.000 1.587 83 D HN -0.113 nan 8.370 nan 0.000 0.463 84 L N 2.453 123.680 121.223 0.006 0.000 2.661 84 L HA 0.545 4.885 4.340 0.000 0.000 0.263 84 L C -1.674 175.208 176.870 0.021 0.000 0.956 84 L CA -0.058 54.792 54.840 0.017 0.000 0.918 84 L CB 1.359 43.418 42.059 -0.002 0.000 1.280 84 L HN 0.452 nan 8.230 nan 0.000 0.416 85 R N 2.989 123.525 120.500 0.061 0.000 2.686 85 R HA 0.911 5.251 4.340 0.000 0.000 0.286 85 R C -1.412 174.879 176.300 -0.016 0.000 0.969 85 R CA -0.810 55.255 56.100 -0.058 0.000 0.898 85 R CB 2.669 32.892 30.300 -0.128 0.000 1.183 85 R HN 0.339 nan 8.270 nan 0.000 0.456 86 V N 3.347 123.134 119.914 -0.213 0.000 2.495 86 V HA 0.569 4.689 4.120 0.000 0.000 0.298 86 V C -0.919 175.013 176.094 -0.270 0.000 1.031 86 V CA -0.729 61.561 62.300 -0.017 0.000 0.871 86 V CB 1.196 33.023 31.823 0.006 0.000 0.988 86 V HN 0.503 nan 8.190 nan 0.000 0.432 87 F N 1.987 121.980 119.950 0.071 0.000 2.538 87 F HA 0.618 5.145 4.527 0.000 0.000 0.325 87 F C 0.387 176.194 175.800 0.012 0.000 1.066 87 F CA -1.272 56.752 58.000 0.041 0.000 0.946 87 F CB 1.220 40.254 39.000 0.058 0.000 1.199 87 F HN 0.675 nan 8.300 nan 0.000 0.473 88 D N -0.524 119.984 120.400 0.180 0.000 2.447 88 D HA 0.081 4.721 4.640 0.000 0.000 0.265 88 D C 0.813 177.181 176.300 0.114 0.000 1.250 88 D CA -0.382 53.675 54.000 0.095 0.000 1.046 88 D CB 0.288 41.127 40.800 0.065 0.000 1.095 88 D HN 0.702 nan 8.370 nan 0.000 0.555 89 E N -1.488 118.759 120.200 0.078 0.000 2.265 89 E HA -0.181 4.169 4.350 0.000 0.000 0.196 89 E C 0.970 177.615 176.600 0.076 0.000 0.996 89 E CA 0.709 57.158 56.400 0.080 0.000 0.832 89 E CB 0.140 29.880 29.700 0.066 0.000 0.756 89 E HN 0.334 nan 8.360 nan 0.000 0.491 90 Q N -0.967 118.879 119.800 0.076 0.000 2.322 90 Q HA 0.153 4.493 4.340 0.000 0.000 0.203 90 Q C 0.694 176.739 176.000 0.075 0.000 0.923 90 Q CA 0.564 56.406 55.803 0.065 0.000 0.949 90 Q CB 0.805 29.578 28.738 0.058 0.000 1.039 90 Q HN 0.314 nan 8.270 nan 0.000 0.496 91 A N 0.516 123.394 122.820 0.097 0.000 2.847 91 A HA -0.261 4.059 4.320 0.000 0.000 0.263 91 A C -0.106 177.617 177.584 0.232 0.000 1.391 91 A CA 1.186 53.278 52.037 0.091 0.000 0.866 91 A CB -2.001 16.992 19.000 -0.011 0.000 1.057 91 A HN 0.325 nan 8.150 nan 0.000 0.673 92 K N 0.427 120.981 120.400 0.257 0.000 2.213 92 K HA 0.428 4.748 4.320 0.000 0.000 0.270 92 K C 0.187 176.924 176.600 0.229 0.000 1.002 92 K CA -0.482 55.956 56.287 0.250 0.000 0.868 92 K CB 1.362 33.933 32.500 0.118 0.000 1.093 92 K HN 0.518 nan 8.250 nan 0.000 0.454 93 E N 2.207 122.474 120.200 0.113 0.000 2.452 93 E HA -0.064 4.286 4.350 0.000 0.000 0.261 93 E C -0.031 176.443 176.600 -0.211 0.000 0.987 93 E CA -0.047 56.108 56.400 -0.409 0.000 0.926 93 E CB 0.651 30.052 29.700 -0.498 0.000 0.934 93 E HN 0.360 nan 8.360 nan 0.000 0.452 94 V N 2.480 122.246 119.914 -0.246 0.000 2.911 94 V HA 0.081 4.201 4.120 0.000 0.000 0.237 94 V C -0.029 175.981 176.094 -0.141 0.000 1.156 94 V CA 0.387 62.606 62.300 -0.134 0.000 1.180 94 V CB 1.060 32.828 31.823 -0.091 0.000 0.932 94 V HN 0.529 nan 8.190 nan 0.000 0.483 95 S N 1.244 116.833 115.700 -0.185 0.000 2.526 95 S HA 0.451 4.921 4.470 0.000 0.000 0.293 95 S C -2.133 172.367 174.600 -0.166 0.000 1.092 95 S CA -0.801 57.317 58.200 -0.136 0.000 0.980 95 S CB 2.508 65.654 63.200 -0.089 0.000 1.048 95 S HN 0.197 nan 8.310 nan 0.000 0.483 96 P HA 0.091 nan 4.420 nan 0.000 0.240 96 P C -0.241 177.017 177.300 -0.070 0.000 1.190 96 P CA 0.394 63.451 63.100 -0.073 0.000 0.781 96 P CB 0.048 31.719 31.700 -0.048 0.000 0.931 97 T N 2.323 116.823 114.554 -0.090 0.000 2.912 97 T HA 0.379 4.729 4.350 0.000 0.000 0.326 97 T C -2.769 171.883 174.700 -0.080 0.000 1.080 97 T CA -1.639 60.420 62.100 -0.068 0.000 1.000 97 T CB 1.116 69.955 68.868 -0.049 0.000 1.008 97 T HN -0.095 nan 8.240 nan 0.000 0.473 98 P HA 0.189 nan 4.420 nan 0.000 0.264 98 P C -0.422 176.858 177.300 -0.034 0.000 1.183 98 P CA 0.202 63.269 63.100 -0.054 0.000 0.763 98 P CB 0.532 32.210 31.700 -0.036 0.000 0.807 99 S N 1.817 117.503 115.700 -0.023 0.000 2.588 99 S HA 0.322 4.792 4.470 0.000 0.000 0.275 99 S C -0.208 174.406 174.600 0.022 0.000 1.130 99 S CA -0.518 57.685 58.200 0.005 0.000 0.855 99 S CB 1.165 64.376 63.200 0.020 0.000 1.116 99 S HN 0.197 nan 8.310 nan 0.000 0.472 100 Q N 1.398 121.214 119.800 0.027 0.000 2.179 100 Q HA 0.279 4.619 4.340 0.000 0.000 0.213 100 Q C -0.549 175.475 176.000 0.039 0.000 0.833 100 Q CA 0.268 56.089 55.803 0.031 0.000 0.990 100 Q CB 1.008 29.758 28.738 0.021 0.000 1.132 100 Q HN 0.673 nan 8.270 nan 0.000 0.493 101 T N 2.587 117.171 114.554 0.050 0.000 2.772 101 T HA 0.421 4.771 4.350 0.000 0.000 0.288 101 T C -2.502 172.245 174.700 0.079 0.000 0.994 101 T CA -1.413 60.718 62.100 0.052 0.000 0.951 101 T CB 1.735 70.630 68.868 0.045 0.000 0.933 101 T HN -0.063 nan 8.240 nan 0.000 0.447 102 P HA 0.091 nan 4.420 nan 0.000 0.267 102 P C -0.218 177.111 177.300 0.048 0.000 1.200 102 P CA -0.434 62.706 63.100 0.066 0.000 0.772 102 P CB 0.468 32.187 31.700 0.032 0.000 0.855 103 N N 1.770 120.481 118.700 0.019 0.000 2.457 103 N HA 0.192 4.933 4.740 0.000 0.000 0.250 103 N C 0.953 176.386 175.510 -0.127 0.000 0.982 103 N CA -0.211 52.802 53.050 -0.062 0.000 0.941 103 N CB 1.277 39.644 38.487 -0.200 0.000 1.120 103 N HN 0.288 nan 8.380 nan 0.000 0.505 104 A N 5.284 128.046 122.820 -0.097 0.000 1.892 104 A HA -0.181 4.139 4.320 0.000 0.000 0.218 104 A C 2.026 179.530 177.584 -0.133 0.000 1.188 104 A CA 1.286 53.262 52.037 -0.102 0.000 0.631 104 A CB -0.219 18.726 19.000 -0.093 0.000 0.822 104 A HN 0.687 nan 8.150 nan 0.000 0.447 105 K N -0.346 119.956 120.400 -0.164 0.000 2.026 105 K HA -0.081 4.240 4.320 0.000 0.000 0.208 105 K C 1.897 178.400 176.600 -0.162 0.000 1.048 105 K CA 1.110 57.305 56.287 -0.153 0.000 0.929 105 K CB -0.622 31.801 32.500 -0.129 0.000 0.713 105 K HN 0.481 nan 8.250 nan 0.000 0.439 106 I N 1.512 121.922 120.570 -0.267 0.000 2.226 106 I HA -0.259 3.911 4.170 0.000 0.000 0.245 106 I C 2.481 178.487 176.117 -0.185 0.000 1.100 106 I CA 1.276 62.386 61.300 -0.317 0.000 1.374 106 I CB -0.923 36.693 38.000 -0.640 0.000 1.057 106 I HN 0.301 nan 8.210 nan 0.000 0.413 107 Q N 0.337 120.048 119.800 -0.148 0.000 2.077 107 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 107 Q C 2.306 178.256 176.000 -0.082 0.000 0.989 107 Q CA 2.004 57.754 55.803 -0.088 0.000 0.853 107 Q CB -0.001 28.696 28.738 -0.068 0.000 0.907 107 Q HN 0.560 nan 8.270 nan 0.000 0.418 108 Q N -0.671 119.074 119.800 -0.091 0.000 2.046 108 Q HA -0.143 4.198 4.340 0.000 0.000 0.200 108 Q C 2.079 178.020 176.000 -0.098 0.000 0.975 108 Q CA 1.256 57.010 55.803 -0.081 0.000 0.836 108 Q CB -0.202 28.489 28.738 -0.077 0.000 0.896 108 Q HN 0.409 nan 8.270 nan 0.000 0.428 109 A N 0.905 123.654 122.820 -0.118 0.000 1.908 109 A HA -0.195 4.125 4.320 0.000 0.000 0.218 109 A C 2.049 179.494 177.584 -0.232 0.000 1.181 109 A CA 1.284 53.229 52.037 -0.152 0.000 0.627 109 A CB -0.642 18.273 19.000 -0.143 0.000 0.818 109 A HN 0.312 nan 8.150 nan 0.000 0.445 110 I N -0.557 119.896 120.570 -0.196 0.000 2.202 110 I HA -0.233 3.937 4.170 0.000 0.000 0.242 110 I C 3.006 179.036 176.117 -0.145 0.000 1.091 110 I CA 0.964 62.136 61.300 -0.215 0.000 1.368 110 I CB -0.371 37.592 38.000 -0.063 0.000 1.058 110 I HN 0.356 nan 8.210 nan 0.000 0.410 111 A N 0.667 123.443 122.820 -0.073 0.000 1.908 111 A HA -0.168 4.152 4.320 0.000 0.000 0.218 111 A C 2.358 179.926 177.584 -0.027 0.000 1.181 111 A CA 2.070 54.093 52.037 -0.024 0.000 0.627 111 A CB -0.756 18.230 19.000 -0.023 0.000 0.818 111 A HN 0.451 nan 8.150 nan 0.000 0.445 112 A N -1.814 120.964 122.820 -0.070 0.000 2.218 112 A HA 0.425 4.745 4.320 0.000 0.000 0.209 112 A C 1.730 179.262 177.584 -0.087 0.000 1.168 112 A CA 1.117 53.120 52.037 -0.056 0.000 0.804 112 A CB -0.960 18.007 19.000 -0.056 0.000 0.834 112 A HN 1.926 nan 8.150 nan 0.000 0.482 113 G N 0.439 109.099 108.800 -0.233 0.000 2.323 113 G HA2 -0.289 3.672 3.960 0.000 0.000 0.292 113 G HA3 -0.289 3.672 3.960 0.000 0.000 0.292 113 G C 0.115 174.874 174.900 -0.234 0.000 1.040 113 G CA 0.808 45.647 45.100 -0.434 0.000 0.942 113 G HN 1.204 nan 8.290 nan 0.000 0.506 114 R N -2.113 118.263 120.500 -0.206 0.000 2.836 114 R HA 0.764 5.104 4.340 0.000 0.000 0.269 114 R C -0.636 175.592 176.300 -0.119 0.000 1.010 114 R CA -0.812 55.216 56.100 -0.119 0.000 0.930 114 R CB 0.779 31.038 30.300 -0.068 0.000 1.218 114 R HN 0.010 nan 8.270 nan 0.000 0.473 115 T N 2.429 116.933 114.554 -0.083 0.000 2.817 115 T HA 0.377 4.727 4.350 0.000 0.000 0.293 115 T C -0.080 174.594 174.700 -0.043 0.000 0.964 115 T CA -0.426 61.631 62.100 -0.072 0.000 1.085 115 T CB 0.389 69.217 68.868 -0.065 0.000 0.921 115 T HN 0.245 nan 8.240 nan 0.000 0.502 116 L N 3.397 124.606 121.223 -0.023 0.000 2.330 116 L HA 0.711 5.051 4.340 0.000 0.000 0.271 116 L C 0.136 177.031 176.870 0.041 0.000 1.013 116 L CA -1.004 53.855 54.840 0.031 0.000 0.816 116 L CB 1.538 43.638 42.059 0.068 0.000 1.287 116 L HN 0.662 nan 8.230 nan 0.000 0.435 117 E N 2.008 122.254 120.200 0.077 0.000 2.343 117 E HA 0.578 4.929 4.350 0.000 0.000 0.278 117 E C -1.698 174.963 176.600 0.101 0.000 0.910 117 E CA -0.649 55.734 56.400 -0.029 0.000 0.757 117 E CB 2.661 32.322 29.700 -0.064 0.000 1.218 117 E HN 0.431 nan 8.360 nan 0.000 0.435 118 F N -1.068 118.869 119.950 -0.022 0.000 2.641 118 F HA 0.603 5.130 4.527 0.000 0.000 0.308 118 F C -0.887 174.907 175.800 -0.009 0.000 1.105 118 F CA -1.202 56.788 58.000 -0.016 0.000 0.964 118 F CB 1.395 40.383 39.000 -0.020 0.000 1.294 118 F HN 0.181 nan 8.300 nan 0.000 0.442 119 K N 1.798 122.291 120.400 0.155 0.000 2.144 119 K HA 0.614 4.934 4.320 0.000 0.000 0.270 119 K C -0.965 175.730 176.600 0.158 0.000 1.005 119 K CA -0.687 55.648 56.287 0.080 0.000 0.932 119 K CB 1.447 33.983 32.500 0.060 0.000 1.021 119 K HN 0.756 nan 8.250 nan 0.000 0.462 120 E N 0.430 120.688 120.200 0.097 0.000 2.372 120 E HA 0.171 4.521 4.350 0.000 0.000 0.279 120 E C -1.449 175.188 176.600 0.061 0.000 0.946 120 E CA -0.707 55.759 56.400 0.110 0.000 0.769 120 E CB 2.412 32.208 29.700 0.160 0.000 1.230 120 E HN 0.341 nan 8.360 nan 0.000 0.442 121 T N 2.515 117.102 114.554 0.054 0.000 2.781 121 T HA 0.395 4.745 4.350 0.000 0.000 0.305 121 T C -0.338 174.384 174.700 0.037 0.000 1.001 121 T CA -0.384 61.739 62.100 0.038 0.000 0.950 121 T CB -0.063 68.825 68.868 0.032 0.000 0.955 121 T HN 0.157 nan 8.240 nan 0.000 0.471 122 L N 3.064 124.306 121.223 0.032 0.000 2.307 122 L HA 0.396 4.736 4.340 0.000 0.000 0.284 122 L C 0.083 176.966 176.870 0.023 0.000 1.023 122 L CA -0.892 53.966 54.840 0.030 0.000 0.810 122 L CB 1.115 43.191 42.059 0.030 0.000 1.231 122 L HN 0.555 nan 8.230 nan 0.000 0.423 123 D N 3.456 123.869 120.400 0.022 0.000 2.692 123 D HA -0.206 4.434 4.640 0.000 0.000 0.233 123 D C 1.190 177.499 176.300 0.016 0.000 1.172 123 D CA 1.479 55.489 54.000 0.017 0.000 0.636 123 D CB -0.722 40.087 40.800 0.015 0.000 1.028 123 D HN 1.093 nan 8.370 nan 0.000 0.419 124 G N -1.148 107.663 108.800 0.017 0.000 2.184 124 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 124 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 124 G C 0.252 175.162 174.900 0.017 0.000 0.975 124 G CA 0.721 45.831 45.100 0.016 0.000 0.642 124 G HN 0.391 nan 8.290 nan 0.000 0.536 125 K N 0.327 120.738 120.400 0.018 0.000 2.207 125 K HA 0.501 4.821 4.320 0.000 0.000 0.255 125 K C 0.451 177.064 176.600 0.021 0.000 0.941 125 K CA -0.888 55.411 56.287 0.019 0.000 0.825 125 K CB 1.489 33.999 32.500 0.018 0.000 1.119 125 K HN 0.290 nan 8.250 nan 0.000 0.430 126 R N 0.992 121.505 120.500 0.022 0.000 2.389 126 R HA 0.198 4.538 4.340 0.000 0.000 0.295 126 R C 0.481 176.792 176.300 0.018 0.000 1.075 126 R CA 0.112 56.226 56.100 0.023 0.000 1.005 126 R CB 0.581 30.896 30.300 0.026 0.000 0.987 126 R HN 0.791 nan 8.270 nan 0.000 0.452 127 T N -0.397 114.162 114.554 0.009 0.000 2.838 127 T HA 0.584 4.934 4.350 0.000 0.000 0.292 127 T C -0.599 174.074 174.700 -0.044 0.000 1.113 127 T CA -0.963 61.129 62.100 -0.013 0.000 1.008 127 T CB 1.262 70.117 68.868 -0.022 0.000 1.259 127 T HN 0.289 nan 8.240 nan 0.000 0.520 128 L N 1.473 122.645 121.223 -0.085 0.000 2.381 128 L HA 0.628 4.969 4.340 0.000 0.000 0.274 128 L C -0.378 176.337 176.870 -0.259 0.000 0.988 128 L CA -0.837 53.913 54.840 -0.151 0.000 0.824 128 L CB 2.290 44.291 42.059 -0.098 0.000 1.263 128 L HN 0.735 nan 8.230 nan 0.000 0.410 129 S N 3.436 118.831 115.700 -0.508 0.000 2.472 129 S HA 0.729 5.199 4.470 0.000 0.000 0.303 129 S C -0.677 173.527 174.600 -0.660 0.000 1.099 129 S CA -0.498 57.314 58.200 -0.648 0.000 1.077 129 S CB 1.746 64.339 63.200 -1.012 0.000 1.031 129 S HN 0.241 nan 8.310 nan 0.000 0.487 130 L N 3.092 124.104 121.223 -0.352 0.000 2.346 130 L HA 0.662 5.002 4.340 0.000 0.000 0.276 130 L C -0.801 175.996 176.870 -0.121 0.000 1.006 130 L CA -0.432 54.279 54.840 -0.216 0.000 0.817 130 L CB 1.947 43.919 42.059 -0.145 0.000 1.272 130 L HN 0.394 nan 8.230 nan 0.000 0.421 131 V N 4.669 124.550 119.914 -0.056 0.000 2.483 131 V HA 0.653 4.773 4.120 0.000 0.000 0.297 131 V C -0.551 175.503 176.094 -0.066 0.000 1.027 131 V CA -0.602 61.682 62.300 -0.027 0.000 0.855 131 V CB 1.780 33.623 31.823 0.032 0.000 0.995 131 V HN 0.640 nan 8.190 nan 0.000 0.424 132 L N 3.949 125.119 121.223 -0.090 0.000 2.424 132 L HA 0.868 5.208 4.340 0.000 0.000 0.258 132 L C -2.948 173.833 176.870 -0.147 0.000 0.995 132 L CA -1.949 52.810 54.840 -0.135 0.000 0.821 132 L CB 2.741 44.710 42.059 -0.150 0.000 1.383 132 L HN 0.342 nan 8.230 nan 0.000 0.410 133 P HA 0.329 nan 4.420 nan 0.000 0.282 133 P C -1.288 176.014 177.300 0.003 0.000 1.259 133 P CA -0.230 62.795 63.100 -0.125 0.000 0.826 133 P CB 1.011 32.392 31.700 -0.533 0.000 1.064 134 F N 1.796 121.829 119.950 0.138 0.000 2.390 134 F HA 0.333 4.860 4.527 0.000 0.000 0.361 134 F C -1.777 174.184 175.800 0.269 0.000 1.124 134 F CA -2.005 56.086 58.000 0.152 0.000 1.149 134 F CB 0.643 39.686 39.000 0.071 0.000 1.160 134 F HN 0.096 nan 8.300 nan 0.000 0.501 135 P HA -0.044 nan 4.420 nan 0.000 0.267 135 P C -0.484 176.833 177.300 0.029 0.000 1.205 135 P CA -0.049 63.133 63.100 0.137 0.000 0.765 135 P CB 0.469 32.227 31.700 0.097 0.000 0.828 136 N N 3.072 121.695 118.700 -0.128 0.000 2.807 136 N HA 0.012 4.752 4.740 0.000 0.000 0.259 136 N C -0.293 175.178 175.510 -0.065 0.000 1.149 136 N CA 0.002 53.001 53.050 -0.085 0.000 1.042 136 N CB -0.373 38.047 38.487 -0.113 0.000 1.367 136 N HN 0.282 nan 8.380 nan 0.000 0.516 137 E N 0.810 120.999 120.200 -0.017 0.000 2.408 137 E HA -0.025 4.326 4.350 0.000 0.000 0.259 137 E C 0.943 177.544 176.600 0.002 0.000 1.110 137 E CA -0.354 56.042 56.400 -0.006 0.000 0.929 137 E CB 0.656 30.368 29.700 0.020 0.000 0.971 137 E HN 0.481 nan 8.360 nan 0.000 0.438 138 Q N 1.745 121.545 119.800 0.000 0.000 2.112 138 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 138 Q C 2.017 178.030 176.000 0.020 0.000 0.987 138 Q CA 1.765 57.572 55.803 0.006 0.000 0.858 138 Q CB -0.414 28.325 28.738 0.003 0.000 0.905 138 Q HN 0.560 nan 8.270 nan 0.000 0.420 139 R N -0.270 120.245 120.500 0.025 0.000 2.249 139 R HA -0.055 4.285 4.340 0.000 0.000 0.230 139 R C 1.922 178.252 176.300 0.050 0.000 1.121 139 R CA 1.491 57.611 56.100 0.033 0.000 0.997 139 R CB -0.809 29.511 30.300 0.033 0.000 0.867 139 R HN 0.145 nan 8.270 nan 0.000 0.465 140 C N 1.949 121.288 119.300 0.065 0.000 2.539 140 C HA 0.024 4.484 4.460 0.000 0.000 0.268 140 C C 2.537 177.608 174.990 0.135 0.000 1.395 140 C CA 0.282 59.373 59.018 0.121 0.000 1.757 140 C CB -0.689 27.120 27.740 0.115 0.000 1.851 140 C HN 0.648 nan 8.230 nan 0.000 0.545 141 Q N 2.472 122.318 119.800 0.077 0.000 2.297 141 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 141 Q C 1.800 177.820 176.000 0.034 0.000 0.981 141 Q CA 2.117 57.956 55.803 0.060 0.000 0.876 141 Q CB -0.547 28.211 28.738 0.033 0.000 0.921 141 Q HN 0.730 nan 8.270 nan 0.000 0.446 142 S N -0.414 115.300 115.700 0.024 0.000 2.419 142 S HA -0.114 4.356 4.470 0.000 0.000 0.235 142 S C 1.637 176.213 174.600 -0.040 0.000 1.019 142 S CA 0.999 59.197 58.200 -0.004 0.000 0.982 142 S CB -0.246 62.953 63.200 -0.001 0.000 0.789 142 S HN 0.589 nan 8.310 nan 0.000 0.490 143 C N -0.144 119.110 119.300 -0.077 0.000 3.931 143 C HA 0.477 4.937 4.460 0.000 0.000 0.378 143 C C 0.471 175.256 174.990 -0.342 0.000 1.554 143 C CA -0.716 58.173 59.018 -0.214 0.000 1.926 143 C CB -0.655 26.904 27.740 -0.302 0.000 2.837 143 C HN 0.549 nan 8.230 nan 0.000 0.701 144 H N 0.995 120.061 119.070 -0.008 0.000 2.710 144 H HA 0.311 4.867 4.556 0.000 0.000 0.361 144 H C -1.139 174.186 175.328 -0.004 0.000 1.175 144 H CA -0.210 55.834 56.048 -0.007 0.000 1.206 144 H CB 1.132 30.890 29.762 -0.007 0.000 1.750 144 H HN 0.082 nan 8.280 nan 0.000 0.553 145 D N 0.543 121.032 120.400 0.148 0.000 2.389 145 D HA 0.080 4.720 4.640 0.000 0.000 0.263 145 D C 0.960 177.295 176.300 0.059 0.000 1.255 145 D CA 0.096 54.141 54.000 0.075 0.000 0.914 145 D CB 0.634 41.471 40.800 0.062 0.000 1.116 145 D HN 0.581 nan 8.370 nan 0.000 0.502 146 A N 3.479 126.323 122.820 0.040 0.000 2.076 146 A HA -0.033 4.287 4.320 0.000 0.000 0.220 146 A C 2.024 179.611 177.584 0.005 0.000 1.160 146 A CA 1.504 53.554 52.037 0.022 0.000 0.653 146 A CB -0.559 18.450 19.000 0.015 0.000 0.801 146 A HN 0.659 nan 8.150 nan 0.000 0.455 147 G N -0.914 107.891 108.800 0.008 0.000 2.712 147 G HA2 0.356 4.316 3.960 0.000 0.000 0.212 147 G HA3 0.356 4.316 3.960 0.000 0.000 0.212 147 G C 0.742 175.636 174.900 -0.009 0.000 1.142 147 G CA 0.574 45.673 45.100 -0.001 0.000 0.789 147 G HN 0.794 nan 8.290 nan 0.000 0.535 148 A N -0.055 122.762 122.820 -0.004 0.000 2.445 148 A HA 0.620 4.940 4.320 0.000 0.000 0.242 148 A C 1.677 179.220 177.584 -0.068 0.000 1.075 148 A CA 0.550 52.581 52.037 -0.009 0.000 0.777 148 A CB 0.683 19.688 19.000 0.007 0.000 1.013 148 A HN 0.666 nan 8.150 nan 0.000 0.493 149 A N 1.186 123.959 122.820 -0.077 0.000 1.911 149 A HA 0.407 4.727 4.320 0.000 0.000 0.212 149 A C 0.277 177.490 177.584 -0.618 0.000 1.189 149 A CA 0.915 52.785 52.037 -0.278 0.000 0.639 149 A CB -0.092 18.841 19.000 -0.112 0.000 0.839 149 A HN 0.774 nan 8.150 nan 0.000 0.449 150 Y N -2.145 118.167 120.300 0.019 0.000 2.553 150 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 150 Y C 0.491 176.399 175.900 0.014 0.000 1.019 150 Y CA -0.748 57.372 58.100 0.033 0.000 1.032 150 Y CB 1.721 40.210 38.460 0.049 0.000 1.284 150 Y HN -0.065 nan 8.280 nan 0.000 0.466 151 L N 1.507 122.815 121.223 0.142 0.000 2.607 151 L HA 0.495 4.835 4.340 0.000 0.000 0.228 151 L C 0.841 177.715 176.870 0.006 0.000 1.123 151 L CA 0.520 55.340 54.840 -0.034 0.000 0.890 151 L CB 0.066 41.945 42.059 -0.300 0.000 1.103 151 L HN 0.900 nan 8.230 nan 0.000 0.468 152 G N -0.894 108.005 108.800 0.165 0.000 2.367 152 G HA2 0.404 4.364 3.960 0.000 0.000 0.272 152 G HA3 0.404 4.364 3.960 0.000 0.000 0.272 152 G C -1.411 173.702 174.900 0.356 0.000 1.271 152 G CA -0.109 45.103 45.100 0.188 0.000 0.893 152 G HN 0.063 nan 8.290 nan 0.000 0.485 153 G N -1.445 107.613 108.800 0.430 0.000 2.695 153 G HA2 0.766 4.726 3.960 0.000 0.000 0.290 153 G HA3 0.766 4.726 3.960 0.000 0.000 0.290 153 G C -2.018 173.227 174.900 0.575 0.000 1.410 153 G CA -0.313 45.020 45.100 0.389 0.000 0.844 153 G HN 1.537 nan 8.290 nan 0.000 0.478 154 L N -0.128 121.292 121.223 0.328 0.000 2.401 154 L HA 0.876 5.216 4.340 0.000 0.000 0.266 154 L C -1.434 175.554 176.870 0.198 0.000 0.991 154 L CA -0.911 54.123 54.840 0.324 0.000 0.818 154 L CB 2.066 44.179 42.059 0.091 0.000 1.321 154 L HN 0.565 nan 8.230 nan 0.000 0.413 155 L N 5.396 126.786 121.223 0.278 0.000 2.376 155 L HA 0.806 5.146 4.340 0.000 0.000 0.275 155 L C -1.676 175.252 176.870 0.097 0.000 0.987 155 L CA -0.624 54.322 54.840 0.177 0.000 0.828 155 L CB 1.911 44.155 42.059 0.308 0.000 1.249 155 L HN 0.588 nan 8.230 nan 0.000 0.409 156 V N 3.935 123.845 119.914 -0.007 0.000 2.709 156 V HA 0.663 4.783 4.120 0.000 0.000 0.308 156 V C -0.644 175.384 176.094 -0.111 0.000 1.062 156 V CA 0.035 62.303 62.300 -0.054 0.000 0.901 156 V CB 2.560 34.333 31.823 -0.083 0.000 1.003 156 V HN 0.841 nan 8.190 nan 0.000 0.425 157 T N 4.464 118.955 114.554 -0.105 0.000 2.824 157 T HA 0.577 4.927 4.350 0.000 0.000 0.282 157 T C -0.564 174.059 174.700 -0.130 0.000 0.993 157 T CA -0.295 61.732 62.100 -0.123 0.000 0.967 157 T CB 1.466 70.289 68.868 -0.075 0.000 0.960 157 T HN 0.839 nan 8.240 nan 0.000 0.441 158 T N 1.229 115.705 114.554 -0.130 0.000 2.900 158 T HA 0.567 4.917 4.350 0.000 0.000 0.295 158 T C -0.260 174.416 174.700 -0.040 0.000 1.044 158 T CA -0.530 61.500 62.100 -0.117 0.000 0.995 158 T CB 1.549 70.315 68.868 -0.171 0.000 1.072 158 T HN 0.551 nan 8.240 nan 0.000 0.473 159 S N 2.418 118.121 115.700 0.006 0.000 2.565 159 S HA 0.390 4.860 4.470 0.000 0.000 0.276 159 S C 0.862 175.496 174.600 0.056 0.000 1.326 159 S CA -0.597 57.621 58.200 0.029 0.000 1.045 159 S CB -0.218 63.005 63.200 0.040 0.000 0.918 159 S HN 0.653 nan 8.310 nan 0.000 0.505 160 I N 0.547 121.146 120.570 0.047 0.000 3.491 160 I HA 0.524 4.694 4.170 0.000 0.000 0.332 160 I C 0.295 176.448 176.117 0.060 0.000 1.565 160 I CA -0.699 60.642 61.300 0.068 0.000 1.050 160 I CB 0.225 38.258 38.000 0.056 0.000 1.348 160 I HN 0.350 nan 8.210 nan 0.000 0.506 161 E N 0.000 120.229 120.200 0.049 0.000 2.725 161 E HA 0.000 4.350 4.350 0.000 0.000 0.291 161 E CA 0.000 56.423 56.400 0.039 0.000 0.976 161 E CB 0.000 29.717 29.700 0.028 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440