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 3b7j_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.844 176.000 -0.260 0.000 1.003 9 Q CA 0.000 55.609 55.803 -0.322 0.000 1.022 9 Q CB 0.000 28.194 28.738 -0.907 0.000 1.108 10 S N -1.069 114.391 115.700 -0.399 0.000 2.663 10 S HA 0.098 4.569 4.470 0.002 0.000 0.247 10 S C -0.552 173.908 174.600 -0.233 0.000 1.074 10 S CA 0.323 58.429 58.200 -0.156 0.000 0.955 10 S CB 0.593 63.745 63.200 -0.080 0.000 0.901 10 S HN 0.428 nan 8.310 nan 0.000 0.505 11 Q N 0.609 120.099 119.800 -0.518 0.000 2.327 11 Q HA 0.572 4.913 4.340 0.002 0.000 0.270 11 Q C -1.984 173.560 176.000 -0.760 0.000 1.022 11 Q CA -0.583 54.936 55.803 -0.472 0.000 0.773 11 Q CB 0.756 29.281 28.738 -0.356 0.000 1.251 11 Q HN 0.342 nan 8.270 nan 0.000 0.457 12 F N 3.295 122.982 119.950 -0.439 0.000 2.482 12 F HA 0.541 5.068 4.527 0.002 0.000 0.331 12 F C -0.474 175.123 175.800 -0.338 0.000 1.115 12 F CA -0.697 57.084 58.000 -0.365 0.000 0.955 12 F CB 0.918 39.800 39.000 -0.196 0.000 1.136 12 F HN 0.427 nan 8.300 nan 0.000 0.452 13 F N 1.763 121.990 119.950 0.461 0.000 2.403 13 F HA 0.351 4.879 4.527 0.002 0.000 0.326 13 F C 1.564 177.441 175.800 0.128 0.000 1.099 13 F CA -0.669 57.454 58.000 0.204 0.000 1.036 13 F CB 0.247 39.327 39.000 0.134 0.000 1.336 13 F HN 0.366 nan 8.300 nan 0.000 0.497 14 I N 1.117 121.821 120.570 0.223 0.000 2.194 14 I HA -0.262 3.910 4.170 0.002 0.000 0.246 14 I C 1.983 178.153 176.117 0.088 0.000 1.093 14 I CA 1.742 63.102 61.300 0.099 0.000 1.355 14 I CB -0.559 37.477 38.000 0.060 0.000 1.046 14 I HN 0.589 nan 8.210 nan 0.000 0.413 15 E N -0.403 119.816 120.200 0.032 0.000 2.118 15 E HA -0.238 4.113 4.350 0.002 0.000 0.195 15 E C 2.084 178.703 176.600 0.032 0.000 0.992 15 E CA 1.845 58.219 56.400 -0.044 0.000 0.804 15 E CB -0.323 29.267 29.700 -0.184 0.000 0.741 15 E HN 0.711 nan 8.360 nan 0.000 0.458 16 H N -0.709 118.523 119.070 0.270 0.000 2.363 16 H HA 0.069 4.626 4.556 0.003 0.000 0.301 16 H C 1.979 177.575 175.328 0.447 0.000 1.074 16 H CA 1.147 57.452 56.048 0.428 0.000 1.354 16 H CB -0.040 29.926 29.762 0.341 0.000 1.397 16 H HN 0.081 nan 8.280 nan 0.000 0.516 17 I N 0.619 121.401 120.570 0.353 0.000 2.208 17 I HA -0.274 3.897 4.170 0.002 0.000 0.245 17 I C 1.838 178.063 176.117 0.180 0.000 1.097 17 I CA 1.201 62.612 61.300 0.186 0.000 1.363 17 I CB -0.259 37.722 38.000 -0.031 0.000 1.051 17 I HN 0.233 nan 8.210 nan 0.000 0.413 18 L N -0.019 121.290 121.223 0.145 0.000 2.191 18 L HA -0.231 4.111 4.340 0.002 0.000 0.212 18 L C 2.359 179.281 176.870 0.086 0.000 1.103 18 L CA 1.321 56.219 54.840 0.097 0.000 0.769 18 L CB -0.436 41.667 42.059 0.072 0.000 0.908 18 L HN 0.357 nan 8.230 nan 0.000 0.438 19 Q N -0.938 118.948 119.800 0.144 0.000 2.424 19 Q HA -0.001 4.340 4.340 0.002 0.000 0.204 19 Q C 1.648 177.609 176.000 -0.066 0.000 0.933 19 Q CA 0.489 56.325 55.803 0.056 0.000 0.929 19 Q CB 0.538 29.345 28.738 0.116 0.000 1.037 19 Q HN 0.458 nan 8.270 nan 0.000 0.511 20 I N -0.316 120.253 120.570 -0.002 0.000 3.300 20 I HA 0.085 4.256 4.170 0.002 0.000 0.279 20 I C 0.826 176.796 176.117 -0.244 0.000 1.172 20 I CA 0.537 61.702 61.300 -0.225 0.000 1.431 20 I CB -0.150 37.764 38.000 -0.142 0.000 1.240 20 I HN 0.080 nan 8.210 nan 0.000 0.453 21 L N 3.337 124.543 121.223 -0.027 0.000 2.334 21 L HA 0.234 4.575 4.340 0.002 0.000 0.277 21 L C -1.153 175.744 176.870 0.045 0.000 1.075 21 L CA -1.179 53.681 54.840 0.034 0.000 0.804 21 L CB 1.008 43.130 42.059 0.104 0.000 1.174 21 L HN -0.063 nan 8.230 nan 0.000 0.438 22 P HA -0.043 nan 4.420 nan 0.000 0.235 22 P C 0.092 177.377 177.300 -0.025 0.000 1.177 22 P CA 0.375 63.450 63.100 -0.042 0.000 0.785 22 P CB 0.135 31.759 31.700 -0.126 0.000 0.885 23 H N 0.847 119.894 119.070 -0.039 0.000 3.064 23 H HA 0.191 4.748 4.556 0.002 0.000 0.329 23 H C 1.114 176.435 175.328 -0.012 0.000 1.020 23 H CA 0.886 56.917 56.048 -0.028 0.000 1.402 23 H CB 0.243 29.985 29.762 -0.034 0.000 1.379 23 H HN -0.034 nan 8.280 nan 0.000 0.594 24 R N 1.137 121.693 120.500 0.093 0.000 2.885 24 R HA 0.197 4.539 4.340 0.002 0.000 0.260 24 R C -0.885 175.476 176.300 0.102 0.000 1.107 24 R CA -1.285 54.870 56.100 0.092 0.000 0.978 24 R CB 0.835 31.175 30.300 0.066 0.000 1.227 24 R HN 0.629 nan 8.270 nan 0.000 0.473 25 Y N 3.808 124.115 120.300 0.011 0.000 2.712 25 Y HA 0.083 4.635 4.550 0.003 0.000 0.333 25 Y C -1.199 174.697 175.900 -0.007 0.000 1.225 25 Y CA -0.632 57.469 58.100 0.003 0.000 1.499 25 Y CB 0.573 39.033 38.460 -0.001 0.000 1.288 25 Y HN 0.288 nan 8.280 nan 0.000 0.575 26 P HA 0.159 nan 4.420 nan 0.000 0.240 26 P C -0.479 176.598 177.300 -0.371 0.000 1.854 26 P CA 0.124 62.665 63.100 -0.931 0.000 1.081 26 P CB 0.341 31.353 31.700 -1.147 0.000 1.646 27 M N -0.266 119.236 119.600 -0.165 0.000 2.416 27 M HA 0.197 4.678 4.480 0.002 0.000 0.337 27 M C -0.012 176.310 176.300 0.035 0.000 1.074 27 M CA -0.572 54.695 55.300 -0.054 0.000 0.968 27 M CB 0.426 33.019 32.600 -0.010 0.000 1.472 27 M HN 0.011 nan 8.290 nan 0.000 0.539 28 L N 2.218 123.455 121.223 0.024 0.000 2.282 28 L HA 0.360 4.701 4.340 0.002 0.000 0.287 28 L C -0.160 176.703 176.870 -0.012 0.000 1.075 28 L CA 0.372 55.225 54.840 0.022 0.000 0.839 28 L CB 0.033 42.127 42.059 0.058 0.000 1.219 28 L HN 0.222 nan 8.230 nan 0.000 0.434 29 L N 6.131 127.324 121.223 -0.050 0.000 3.034 29 L HA 0.395 4.737 4.340 0.002 0.000 0.245 29 L C -0.670 176.218 176.870 0.030 0.000 1.295 29 L CA -0.288 54.562 54.840 0.018 0.000 1.068 29 L CB 0.153 42.257 42.059 0.074 0.000 1.426 29 L HN 0.318 nan 8.230 nan 0.000 0.531 30 V N -1.061 118.829 119.914 -0.040 0.000 2.567 30 V HA 0.226 4.347 4.120 0.002 0.000 0.298 30 V C -0.149 175.867 176.094 -0.130 0.000 1.047 30 V CA -0.474 61.790 62.300 -0.060 0.000 0.880 30 V CB 2.097 33.822 31.823 -0.164 0.000 1.009 30 V HN 0.130 nan 8.190 nan 0.000 0.429 31 D N 2.771 123.048 120.400 -0.204 0.000 2.301 31 D HA 0.140 4.781 4.640 0.002 0.000 0.206 31 D C 0.847 176.957 176.300 -0.317 0.000 0.979 31 D CA 0.647 54.505 54.000 -0.238 0.000 0.874 31 D CB 0.896 41.546 40.800 -0.250 0.000 0.968 31 D HN 0.473 nan 8.370 nan 0.000 0.510 32 R N 0.138 120.334 120.500 -0.505 0.000 2.634 32 R HA 0.262 4.603 4.340 0.002 0.000 0.263 32 R C -1.895 174.170 176.300 -0.392 0.000 1.060 32 R CA -0.536 55.292 56.100 -0.453 0.000 0.898 32 R CB 1.447 31.445 30.300 -0.504 0.000 1.253 32 R HN -0.231 nan 8.270 nan 0.000 0.461 33 I N 3.667 124.060 120.570 -0.295 0.000 2.339 33 I HA 0.201 4.372 4.170 0.002 0.000 0.290 33 I C 1.414 177.466 176.117 -0.109 0.000 0.994 33 I CA -0.341 60.852 61.300 -0.179 0.000 1.191 33 I CB 1.389 39.299 38.000 -0.150 0.000 1.343 33 I HN 0.895 nan 8.210 nan 0.000 0.458 34 T N 1.484 116.018 114.554 -0.034 0.000 3.015 34 T HA 0.298 4.649 4.350 0.002 0.000 0.250 34 T C 0.501 175.193 174.700 -0.014 0.000 1.057 34 T CA 0.101 62.184 62.100 -0.029 0.000 1.066 34 T CB 0.501 69.385 68.868 0.027 0.000 0.959 34 T HN 0.577 nan 8.240 nan 0.000 0.488 35 E N 0.170 120.380 120.200 0.016 0.000 2.321 35 E HA 0.642 4.993 4.350 0.002 0.000 0.278 35 E C -2.217 174.440 176.600 0.095 0.000 0.902 35 E CA -0.864 55.560 56.400 0.041 0.000 0.758 35 E CB 2.714 32.428 29.700 0.024 0.000 1.213 35 E HN 0.118 nan 8.360 nan 0.000 0.426 36 L N 2.215 123.517 121.223 0.132 0.000 2.580 36 L HA 0.268 4.609 4.340 0.002 0.000 0.266 36 L C -1.762 175.194 176.870 0.143 0.000 0.955 36 L CA 0.014 54.962 54.840 0.181 0.000 0.886 36 L CB 1.727 43.994 42.059 0.347 0.000 1.263 36 L HN 0.488 nan 8.230 nan 0.000 0.406 37 Q N 4.330 124.198 119.800 0.114 0.000 2.381 37 Q HA 0.708 5.049 4.340 0.002 0.000 0.263 37 Q C -0.102 175.953 176.000 0.092 0.000 1.030 37 Q CA -0.775 55.083 55.803 0.093 0.000 0.772 37 Q CB 1.986 30.770 28.738 0.077 0.000 1.232 37 Q HN 0.844 nan 8.270 nan 0.000 0.476 38 A N 3.026 125.897 122.820 0.085 0.000 2.591 38 A HA -0.084 4.238 4.320 0.002 0.000 0.244 38 A C 0.392 178.032 177.584 0.094 0.000 1.031 38 A CA 0.748 52.829 52.037 0.073 0.000 0.767 38 A CB -0.421 18.610 19.000 0.052 0.000 0.942 38 A HN 1.068 nan 8.150 nan 0.000 0.514 39 N N 0.170 118.953 118.700 0.139 0.000 2.863 39 N HA -0.259 4.482 4.740 0.002 0.000 0.245 39 N C 0.780 176.383 175.510 0.155 0.000 1.001 39 N CA 2.037 55.206 53.050 0.197 0.000 0.901 39 N CB -0.849 37.723 38.487 0.142 0.000 1.124 39 N HN 0.869 nan 8.380 nan 0.000 0.582 40 Q N -0.727 119.149 119.800 0.128 0.000 2.474 40 Q HA 0.227 4.568 4.340 0.002 0.000 0.191 40 Q C 0.046 176.113 176.000 0.111 0.000 0.700 40 Q CA 0.348 56.216 55.803 0.107 0.000 0.849 40 Q CB 0.687 29.474 28.738 0.082 0.000 1.232 40 Q HN 0.434 nan 8.270 nan 0.000 0.563 41 K N -0.084 120.378 120.400 0.104 0.000 2.555 41 K HA 0.688 5.009 4.320 0.002 0.000 0.279 41 K C -1.632 175.026 176.600 0.096 0.000 0.986 41 K CA -0.751 55.597 56.287 0.103 0.000 0.880 41 K CB 2.299 34.859 32.500 0.100 0.000 1.474 41 K HN 0.134 nan 8.250 nan 0.000 0.433 42 I N 1.371 121.993 120.570 0.086 0.000 2.656 42 I HA 0.437 4.608 4.170 0.002 0.000 0.292 42 I C -1.781 174.345 176.117 0.015 0.000 1.144 42 I CA -1.068 60.274 61.300 0.071 0.000 1.038 42 I CB 2.254 40.308 38.000 0.089 0.000 1.244 42 I HN 0.511 nan 8.210 nan 0.000 0.420 43 V N 7.048 126.946 119.914 -0.027 0.000 2.487 43 V HA 0.942 5.063 4.120 0.002 0.000 0.298 43 V C -0.040 176.018 176.094 -0.061 0.000 1.028 43 V CA -0.161 62.050 62.300 -0.148 0.000 0.860 43 V CB 1.082 32.776 31.823 -0.215 0.000 0.991 43 V HN 0.895 nan 8.190 nan 0.000 0.427 44 A N 4.468 127.279 122.820 -0.014 0.000 2.529 44 A HA 1.069 5.390 4.320 0.002 0.000 0.296 44 A C -1.580 176.107 177.584 0.171 0.000 1.205 44 A CA -0.572 51.497 52.037 0.054 0.000 0.671 44 A CB 2.162 21.157 19.000 -0.007 0.000 1.301 44 A HN 1.580 nan 8.150 nan 0.000 0.450 45 Y N -1.520 118.768 120.300 -0.021 0.000 2.713 45 Y HA 0.790 5.341 4.550 0.002 0.000 0.335 45 Y C -1.141 174.721 175.900 -0.064 0.000 1.222 45 Y CA -0.951 57.062 58.100 -0.145 0.000 1.061 45 Y CB 1.250 39.606 38.460 -0.174 0.000 1.314 45 Y HN 0.771 nan 8.280 nan 0.000 0.453 46 K N 2.482 122.861 120.400 -0.034 0.000 2.507 46 K HA 0.409 4.730 4.320 0.002 0.000 0.251 46 K C -1.583 175.025 176.600 0.012 0.000 0.943 46 K CA -0.735 55.522 56.287 -0.050 0.000 0.794 46 K CB 1.371 33.880 32.500 0.014 0.000 1.188 46 K HN 0.872 nan 8.250 nan 0.000 0.428 47 N N 3.297 122.033 118.700 0.060 0.000 2.508 47 N HA 0.204 4.945 4.740 0.002 0.000 0.264 47 N C -0.426 175.056 175.510 -0.047 0.000 1.216 47 N CA -0.012 53.072 53.050 0.057 0.000 0.943 47 N CB 0.571 39.121 38.487 0.105 0.000 1.113 47 N HN 0.449 nan 8.380 nan 0.000 0.447 48 I N 1.005 121.540 120.570 -0.059 0.000 2.355 48 I HA 0.243 4.415 4.170 0.002 0.000 0.288 48 I C 0.708 176.869 176.117 0.075 0.000 0.999 48 I CA -0.322 60.946 61.300 -0.054 0.000 1.163 48 I CB 0.746 38.672 38.000 -0.122 0.000 1.316 48 I HN 0.278 nan 8.210 nan 0.000 0.454 49 T N 4.459 119.120 114.554 0.178 0.000 2.906 49 T HA 0.365 4.716 4.350 0.002 0.000 0.295 49 T C 0.579 175.431 174.700 0.253 0.000 1.061 49 T CA -0.395 61.809 62.100 0.172 0.000 1.000 49 T CB 1.079 70.033 68.868 0.143 0.000 1.103 49 T HN 0.359 nan 8.240 nan 0.000 0.486 50 F N 3.548 123.508 119.950 0.016 0.000 2.269 50 F HA 0.140 4.668 4.527 0.001 0.000 0.301 50 F C 1.781 177.698 175.800 0.195 0.000 1.082 50 F CA 1.256 59.241 58.000 -0.025 0.000 1.360 50 F CB -0.051 38.895 39.000 -0.090 0.000 1.041 50 F HN 0.676 nan 8.300 nan 0.000 0.512 51 N N 1.198 119.997 118.700 0.166 0.000 2.581 51 N HA -0.057 4.684 4.740 0.002 0.000 0.230 51 N C -0.792 174.774 175.510 0.094 0.000 1.310 51 N CA 0.057 53.171 53.050 0.108 0.000 0.886 51 N CB -0.264 38.306 38.487 0.139 0.000 1.205 51 N HN 0.465 nan 8.380 nan 0.000 0.488 52 E N -0.220 120.042 120.200 0.103 0.000 2.199 52 E HA 0.017 4.368 4.350 0.002 0.000 0.269 52 E C -0.142 176.439 176.600 -0.031 0.000 0.899 52 E CA -0.603 55.844 56.400 0.077 0.000 0.772 52 E CB 1.769 31.514 29.700 0.076 0.000 1.155 52 E HN 0.114 nan 8.360 nan 0.000 0.408 53 D N 1.913 122.295 120.400 -0.030 0.000 2.149 53 D HA -0.169 4.472 4.640 0.002 0.000 0.198 53 D C 1.646 177.859 176.300 -0.145 0.000 0.990 53 D CA 0.830 54.796 54.000 -0.058 0.000 0.839 53 D CB 0.163 40.959 40.800 -0.007 0.000 0.948 53 D HN 0.281 nan 8.370 nan 0.000 0.460 54 V N -0.452 119.301 119.914 -0.267 0.000 2.453 54 V HA -0.237 3.884 4.120 0.002 0.000 0.252 54 V C 1.843 177.721 176.094 -0.359 0.000 1.068 54 V CA 1.626 63.695 62.300 -0.385 0.000 1.070 54 V CB -0.645 30.829 31.823 -0.582 0.000 0.664 54 V HN 0.263 nan 8.190 nan 0.000 0.461 55 F N 0.117 119.981 119.950 -0.144 0.000 2.604 55 F HA -0.037 4.490 4.527 0.001 0.000 0.298 55 F C 2.267 177.993 175.800 -0.124 0.000 1.131 55 F CA 0.890 58.802 58.000 -0.147 0.000 1.457 55 F CB -0.355 38.477 39.000 -0.280 0.000 1.095 55 F HN 0.247 nan 8.300 nan 0.000 0.574 56 N N 0.267 118.974 118.700 0.012 0.000 2.223 56 N HA -0.099 4.643 4.740 0.002 0.000 0.185 56 N C 1.991 177.534 175.510 0.055 0.000 1.016 56 N CA 1.439 54.508 53.050 0.033 0.000 0.863 56 N CB -0.328 38.163 38.487 0.006 0.000 0.983 56 N HN 0.350 nan 8.380 nan 0.000 0.429 57 G N -2.255 106.555 108.800 0.016 0.000 3.228 57 G HA2 -0.025 3.936 3.960 0.002 0.000 0.245 57 G HA3 -0.025 3.936 3.960 0.002 0.000 0.245 57 G C 0.022 174.896 174.900 -0.043 0.000 1.051 57 G CA -0.084 45.025 45.100 0.015 0.000 0.809 57 G HN 0.278 nan 8.290 nan 0.000 0.531 58 H N -0.136 118.794 119.070 -0.233 0.000 2.488 58 H HA 0.489 5.046 4.556 0.001 0.000 0.237 58 H C -1.511 173.611 175.328 -0.344 0.000 1.395 58 H CA -0.481 55.152 56.048 -0.692 0.000 1.491 58 H CB -0.122 29.214 29.762 -0.711 0.000 1.567 58 H HN 0.033 nan 8.280 nan 0.000 0.508 59 F N 1.566 121.586 119.950 0.117 0.000 2.620 59 F HA 0.413 4.941 4.527 0.002 0.000 0.320 59 F C -2.071 173.781 175.800 0.086 0.000 1.069 59 F CA -2.578 55.430 58.000 0.013 0.000 0.953 59 F CB 1.217 40.158 39.000 -0.099 0.000 1.322 59 F HN 0.258 nan 8.300 nan 0.000 0.479 60 P HA 0.069 nan 4.420 nan 0.000 0.263 60 P C -0.192 177.210 177.300 0.170 0.000 1.195 60 P CA 0.803 64.018 63.100 0.191 0.000 0.762 60 P CB 0.228 32.012 31.700 0.139 0.000 0.799 61 N N 0.257 119.055 118.700 0.163 0.000 2.900 61 N HA -0.218 4.524 4.740 0.002 0.000 0.240 61 N C 0.081 175.656 175.510 0.109 0.000 0.953 61 N CA 1.320 54.436 53.050 0.109 0.000 0.950 61 N CB -0.940 37.586 38.487 0.065 0.000 1.102 61 N HN 0.383 nan 8.380 nan 0.000 0.593 62 K N 0.293 120.797 120.400 0.175 0.000 3.050 62 K HA 0.252 4.574 4.320 0.002 0.000 0.185 62 K C -2.807 173.955 176.600 0.270 0.000 1.147 62 K CA -1.374 55.020 56.287 0.178 0.000 0.916 62 K CB 0.981 33.567 32.500 0.143 0.000 1.119 62 K HN -0.091 nan 8.250 nan 0.000 0.605 63 P HA 0.135 nan 4.420 nan 0.000 0.265 63 P C -0.581 176.865 177.300 0.245 0.000 1.222 63 P CA 0.152 63.370 63.100 0.196 0.000 0.767 63 P CB 0.483 32.115 31.700 -0.114 0.000 0.801 64 I N 4.560 125.448 120.570 0.530 0.000 2.500 64 I HA 0.205 4.377 4.170 0.002 0.000 0.286 64 I C 0.169 176.668 176.117 0.638 0.000 1.063 64 I CA -1.137 60.478 61.300 0.526 0.000 1.062 64 I CB 1.520 39.784 38.000 0.440 0.000 1.223 64 I HN 0.152 nan 8.210 nan 0.000 0.435 65 F N 8.906 129.125 119.950 0.449 0.000 2.602 65 F HA 0.178 4.705 4.527 0.001 0.000 0.385 65 F C -1.889 173.844 175.800 -0.110 0.000 1.063 65 F CA -1.477 56.591 58.000 0.114 0.000 1.233 65 F CB 0.304 39.392 39.000 0.147 0.000 1.067 65 F HN 0.235 nan 8.300 nan 0.000 0.564 66 P HA 0.047 nan 4.420 nan 0.000 0.264 66 P C 0.641 177.607 177.300 -0.557 0.000 1.193 66 P CA 0.552 63.104 63.100 -0.913 0.000 0.763 66 P CB 0.740 31.773 31.700 -1.111 0.000 0.810 67 G N 2.791 111.316 108.800 -0.459 0.000 2.442 67 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 67 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 67 G C 1.337 176.169 174.900 -0.113 0.000 1.141 67 G CA 1.055 45.836 45.100 -0.532 0.000 0.763 67 G HN 0.495 nan 8.290 nan 0.000 0.554 68 V N -0.956 118.854 119.914 -0.174 0.000 2.594 68 V HA 0.028 4.149 4.120 0.002 0.000 0.253 68 V C 2.563 178.595 176.094 -0.102 0.000 1.069 68 V CA 1.357 63.624 62.300 -0.056 0.000 1.082 68 V CB -0.454 31.304 31.823 -0.108 0.000 0.680 68 V HN 0.333 nan 8.190 nan 0.000 0.469 69 L N -0.694 120.376 121.223 -0.254 0.000 2.313 69 L HA 0.098 4.439 4.340 0.002 0.000 0.214 69 L C 2.543 179.439 176.870 0.043 0.000 1.119 69 L CA 1.087 55.776 54.840 -0.252 0.000 0.809 69 L CB -0.339 41.323 42.059 -0.661 0.000 0.933 69 L HN 0.277 nan 8.230 nan 0.000 0.449 70 I N -0.716 119.959 120.570 0.175 0.000 2.252 70 I HA -0.234 3.937 4.170 0.002 0.000 0.245 70 I C 2.409 178.685 176.117 0.266 0.000 1.102 70 I CA 0.963 62.511 61.300 0.414 0.000 1.385 70 I CB -0.190 38.084 38.000 0.457 0.000 1.064 70 I HN -0.003 nan 8.210 nan 0.000 0.414 71 V N 0.823 120.837 119.914 0.167 0.000 2.490 71 V HA -0.260 3.861 4.120 0.002 0.000 0.250 71 V C 2.483 178.511 176.094 -0.111 0.000 1.061 71 V CA 2.036 64.359 62.300 0.038 0.000 1.064 71 V CB -0.619 31.233 31.823 0.048 0.000 0.670 71 V HN 0.444 nan 8.190 nan 0.000 0.461 72 E N 1.171 121.305 120.200 -0.110 0.000 2.072 72 E HA -0.104 4.247 4.350 0.002 0.000 0.191 72 E C 2.212 178.639 176.600 -0.289 0.000 0.985 72 E CA 1.631 57.910 56.400 -0.202 0.000 0.801 72 E CB -0.739 28.878 29.700 -0.137 0.000 0.750 72 E HN 0.438 nan 8.360 nan 0.000 0.452 73 G N 0.343 108.997 108.800 -0.243 0.000 2.418 73 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 73 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 73 G C 1.621 175.888 174.900 -1.056 0.000 1.158 73 G CA 1.064 45.811 45.100 -0.588 0.000 0.771 73 G HN 0.269 nan 8.290 nan 0.000 0.545 74 M N 0.804 119.977 119.600 -0.712 0.000 2.159 74 M HA 0.036 4.517 4.480 0.002 0.000 0.263 74 M C 3.015 179.106 176.300 -0.349 0.000 1.063 74 M CA 1.318 56.345 55.300 -0.455 0.000 1.110 74 M CB -0.183 32.356 32.600 -0.101 0.000 1.374 74 M HN 0.304 nan 8.290 nan 0.000 0.411 75 A N -0.048 122.510 122.820 -0.437 0.000 1.898 75 A HA -0.193 4.128 4.320 0.002 0.000 0.216 75 A C 2.008 179.367 177.584 -0.375 0.000 1.181 75 A CA 1.487 53.121 52.037 -0.672 0.000 0.620 75 A CB -0.630 17.614 19.000 -1.261 0.000 0.819 75 A HN 0.527 nan 8.150 nan 0.000 0.442 76 Q N -0.367 119.198 119.800 -0.392 0.000 2.084 76 Q HA -0.112 4.230 4.340 0.002 0.000 0.202 76 Q C 2.442 178.335 176.000 -0.179 0.000 0.978 76 Q CA 1.729 57.347 55.803 -0.309 0.000 0.844 76 Q CB -0.153 28.305 28.738 -0.465 0.000 0.898 76 Q HN 0.651 nan 8.270 nan 0.000 0.426 77 S N 0.089 115.632 115.700 -0.262 0.000 2.382 77 S HA -0.123 4.348 4.470 0.002 0.000 0.228 77 S C 1.872 176.473 174.600 0.001 0.000 1.027 77 S CA 1.067 59.179 58.200 -0.147 0.000 0.991 77 S CB -0.474 62.603 63.200 -0.203 0.000 0.823 77 S HN 0.630 nan 8.310 nan 0.000 0.469 78 G N 1.236 110.052 108.800 0.026 0.000 2.418 78 G HA2 -0.040 3.921 3.960 0.002 0.000 0.217 78 G HA3 -0.040 3.921 3.960 0.002 0.000 0.217 78 G C 1.430 176.373 174.900 0.072 0.000 1.158 78 G CA 0.878 46.042 45.100 0.107 0.000 0.771 78 G HN 0.556 nan 8.290 nan 0.000 0.545 79 G N 0.316 109.205 108.800 0.148 0.000 2.418 79 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 79 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 79 G C 1.615 176.521 174.900 0.010 0.000 1.158 79 G CA 0.810 45.944 45.100 0.057 0.000 0.771 79 G HN 0.357 nan 8.290 nan 0.000 0.545 80 F N 0.705 120.600 119.950 -0.091 0.000 2.171 80 F HA -0.007 4.521 4.527 0.002 0.000 0.300 80 F C 2.278 178.016 175.800 -0.104 0.000 1.090 80 F CA 1.231 59.173 58.000 -0.097 0.000 1.293 80 F CB -0.086 38.823 39.000 -0.151 0.000 1.013 80 F HN 0.131 nan 8.300 nan 0.000 0.486 81 L N 0.761 122.022 121.223 0.065 0.000 1.994 81 L HA -0.042 4.299 4.340 0.002 0.000 0.208 81 L C 2.484 179.174 176.870 -0.300 0.000 1.071 81 L CA 2.193 57.007 54.840 -0.043 0.000 0.745 81 L CB -1.544 40.522 42.059 0.012 0.000 0.892 81 L HN 0.121 nan 8.230 nan 0.000 0.431 82 A N -0.705 121.796 122.820 -0.531 0.000 1.851 82 A HA -0.301 4.020 4.320 0.002 0.000 0.216 82 A C 2.331 179.406 177.584 -0.849 0.000 1.195 82 A CA 2.156 53.427 52.037 -1.278 0.000 0.622 82 A CB -1.436 16.656 19.000 -1.513 0.000 0.831 82 A HN 0.573 nan 8.150 nan 0.000 0.444 83 F N 1.884 121.502 119.950 -0.553 0.000 2.069 83 F HA -0.241 4.287 4.527 0.003 0.000 0.298 83 F C 2.803 178.454 175.800 -0.249 0.000 1.113 83 F CA 2.792 60.623 58.000 -0.282 0.000 1.214 83 F CB -0.679 38.187 39.000 -0.224 0.000 0.978 83 F HN 0.358 nan 8.300 nan 0.000 0.474 84 T N -2.865 111.514 114.554 -0.292 0.000 2.881 84 T HA -0.150 4.202 4.350 0.002 0.000 0.270 84 T C 2.112 176.657 174.700 -0.259 0.000 1.068 84 T CA 1.410 63.331 62.100 -0.299 0.000 1.131 84 T CB -0.810 67.829 68.868 -0.381 0.000 0.871 84 T HN 0.259 nan 8.240 nan 0.000 0.479 85 S N 1.083 116.612 115.700 -0.286 0.000 2.383 85 S HA 0.092 4.563 4.470 0.002 0.000 0.227 85 S C 1.845 176.289 174.600 -0.260 0.000 1.026 85 S CA 0.622 58.719 58.200 -0.172 0.000 0.981 85 S CB -0.293 62.879 63.200 -0.046 0.000 0.818 85 S HN 0.271 nan 8.310 nan 0.000 0.472 86 L N -0.659 120.249 121.223 -0.524 0.000 2.127 86 L HA 0.127 4.468 4.340 0.002 0.000 0.203 86 L C 1.437 177.658 176.870 -1.082 0.000 1.080 86 L CA 1.401 55.680 54.840 -0.935 0.000 0.768 86 L CB -1.122 39.928 42.059 -1.681 0.000 0.924 86 L HN 0.521 nan 8.230 nan 0.000 0.444 87 W N -0.726 120.279 121.300 -0.493 0.000 2.534 87 W HA 0.442 5.103 4.660 0.002 0.000 0.339 87 W C 1.086 177.447 176.519 -0.263 0.000 0.961 87 W CA 0.483 57.589 57.345 -0.398 0.000 1.545 87 W CB -0.112 29.021 29.460 -0.545 0.000 1.104 87 W HN 0.213 nan 8.180 nan 0.000 0.538 88 G N 2.119 110.865 108.800 -0.089 0.000 2.645 88 G HA2 -0.346 3.615 3.960 0.002 0.000 0.246 88 G HA3 -0.346 3.615 3.960 0.002 0.000 0.246 88 G C -0.801 174.203 174.900 0.173 0.000 1.322 88 G CA -0.335 44.800 45.100 0.059 0.000 0.898 88 G HN 0.089 nan 8.290 nan 0.000 0.573 89 F N 2.740 122.779 119.950 0.148 0.000 2.600 89 F HA 0.473 5.001 4.527 0.001 0.000 0.345 89 F C 0.354 176.278 175.800 0.206 0.000 1.271 89 F CA -0.208 57.916 58.000 0.207 0.000 1.138 89 F CB 0.182 39.377 39.000 0.325 0.000 1.449 89 F HN 0.341 nan 8.300 nan 0.000 0.645 90 D N 7.701 128.038 120.400 -0.105 0.000 2.408 90 D HA 0.252 4.893 4.640 0.002 0.000 0.261 90 D C -2.106 174.081 176.300 -0.188 0.000 1.190 90 D CA -1.869 52.066 54.000 -0.108 0.000 0.910 90 D CB 1.861 42.699 40.800 0.062 0.000 1.097 90 D HN 0.182 nan 8.370 nan 0.000 0.522 91 P HA -0.122 nan 4.420 nan 0.000 0.215 91 P C 1.221 178.405 177.300 -0.192 0.000 1.153 91 P CA 0.856 63.770 63.100 -0.310 0.000 0.853 91 P CB 0.598 32.137 31.700 -0.268 0.000 0.788 92 E N -0.452 119.663 120.200 -0.141 0.000 2.051 92 E HA -0.165 4.186 4.350 0.002 0.000 0.192 92 E C 1.890 178.408 176.600 -0.137 0.000 0.991 92 E CA 1.032 57.363 56.400 -0.114 0.000 0.799 92 E CB -0.429 29.221 29.700 -0.083 0.000 0.748 92 E HN 0.162 nan 8.360 nan 0.000 0.449 93 I N 0.551 121.039 120.570 -0.136 0.000 2.439 93 I HA -0.175 3.996 4.170 0.002 0.000 0.251 93 I C 2.487 178.501 176.117 -0.171 0.000 1.139 93 I CA 0.630 61.802 61.300 -0.213 0.000 1.438 93 I CB -0.253 37.534 38.000 -0.354 0.000 1.085 93 I HN 0.146 nan 8.210 nan 0.000 0.427 94 A N 1.317 124.050 122.820 -0.146 0.000 1.940 94 A HA -0.238 4.083 4.320 0.002 0.000 0.219 94 A C 2.229 179.605 177.584 -0.347 0.000 1.176 94 A CA 1.661 53.395 52.037 -0.505 0.000 0.631 94 A CB -0.472 18.099 19.000 -0.714 0.000 0.814 94 A HN 0.354 nan 8.150 nan 0.000 0.446 95 K N -0.468 119.788 120.400 -0.240 0.000 2.360 95 K HA -0.084 4.237 4.320 0.002 0.000 0.201 95 K C 1.535 178.035 176.600 -0.167 0.000 1.046 95 K CA 1.484 57.662 56.287 -0.182 0.000 0.945 95 K CB -0.251 32.166 32.500 -0.138 0.000 0.750 95 K HN 0.726 nan 8.250 nan 0.000 0.464 96 T N -1.829 112.614 114.554 -0.185 0.000 3.069 96 T HA 0.163 4.514 4.350 0.002 0.000 0.252 96 T C 0.342 174.936 174.700 -0.176 0.000 1.053 96 T CA -0.439 61.560 62.100 -0.168 0.000 0.964 96 T CB 0.298 69.061 68.868 -0.175 0.000 1.005 96 T HN -0.201 nan 8.240 nan 0.000 0.532 97 K N 1.814 122.102 120.400 -0.188 0.000 2.295 97 K HA 0.739 5.060 4.320 0.002 0.000 0.239 97 K C -0.318 176.181 176.600 -0.168 0.000 0.991 97 K CA -1.041 55.156 56.287 -0.150 0.000 0.845 97 K CB 2.428 34.892 32.500 -0.060 0.000 1.197 97 K HN 0.525 nan 8.250 nan 0.000 0.441 98 I N -2.716 117.743 120.570 -0.186 0.000 2.752 98 I HA 0.445 4.616 4.170 0.002 0.000 0.295 98 I C -1.006 174.945 176.117 -0.276 0.000 1.219 98 I CA -1.198 59.943 61.300 -0.265 0.000 1.030 98 I CB 2.283 40.028 38.000 -0.425 0.000 1.259 98 I HN 0.054 nan 8.210 nan 0.000 0.423 99 V N 5.532 125.327 119.914 -0.197 0.000 2.275 99 V HA 0.339 4.460 4.120 0.002 0.000 0.272 99 V C -0.826 175.201 176.094 -0.111 0.000 1.028 99 V CA -0.350 61.848 62.300 -0.169 0.000 0.810 99 V CB 0.372 32.130 31.823 -0.109 0.000 1.043 99 V HN 0.506 nan 8.190 nan 0.000 0.453 100 Y N 3.854 124.113 120.300 -0.068 0.000 2.377 100 Y HA 0.417 4.968 4.550 0.002 0.000 0.330 100 Y C 0.091 175.925 175.900 -0.111 0.000 1.108 100 Y CA -0.789 57.302 58.100 -0.015 0.000 1.308 100 Y CB 0.447 38.906 38.460 -0.001 0.000 1.216 100 Y HN 0.484 nan 8.280 nan 0.000 0.518 101 F N 3.966 124.036 119.950 0.200 0.000 2.391 101 F HA 0.235 4.763 4.527 0.002 0.000 0.359 101 F C 1.021 176.882 175.800 0.101 0.000 1.122 101 F CA -0.211 57.865 58.000 0.126 0.000 1.120 101 F CB 1.040 40.092 39.000 0.086 0.000 1.142 101 F HN 0.566 nan 8.300 nan 0.000 0.483 102 M N 0.925 120.624 119.600 0.166 0.000 2.216 102 M HA 0.051 4.532 4.480 0.002 0.000 0.264 102 M C 0.647 177.020 176.300 0.122 0.000 1.080 102 M CA 0.875 56.242 55.300 0.112 0.000 1.153 102 M CB -0.040 32.600 32.600 0.067 0.000 1.356 102 M HN 0.592 nan 8.290 nan 0.000 0.432 103 T N -1.448 113.198 114.554 0.153 0.000 2.883 103 T HA 0.751 5.102 4.350 0.002 0.000 0.296 103 T C -0.768 174.024 174.700 0.154 0.000 1.117 103 T CA -0.878 61.297 62.100 0.127 0.000 1.006 103 T CB 2.351 71.273 68.868 0.090 0.000 1.191 103 T HN 0.093 nan 8.240 nan 0.000 0.508 104 I N 0.823 121.455 120.570 0.103 0.000 2.607 104 I HA 0.597 4.768 4.170 0.002 0.000 0.290 104 I C -1.287 174.862 176.117 0.053 0.000 1.129 104 I CA -0.578 60.770 61.300 0.080 0.000 1.042 104 I CB 2.401 40.432 38.000 0.052 0.000 1.242 104 I HN 0.795 nan 8.210 nan 0.000 0.421 105 D N 4.298 124.722 120.400 0.041 0.000 2.583 105 D HA 0.386 5.027 4.640 0.002 0.000 0.248 105 D C -0.980 175.322 176.300 0.004 0.000 1.209 105 D CA -0.364 53.652 54.000 0.026 0.000 0.848 105 D CB 1.434 42.255 40.800 0.034 0.000 1.431 105 D HN 0.265 nan 8.370 nan 0.000 0.436 106 K N -0.370 120.027 120.400 -0.004 0.000 3.156 106 K HA -0.141 4.180 4.320 0.002 0.000 0.266 106 K C -0.473 176.089 176.600 -0.064 0.000 0.966 106 K CA 0.343 56.617 56.287 -0.022 0.000 0.719 106 K CB -2.335 30.159 32.500 -0.009 0.000 1.333 106 K HN 0.285 nan 8.250 nan 0.000 0.468 107 V N -0.636 119.218 119.914 -0.100 0.000 2.509 107 V HA 0.521 4.642 4.120 0.002 0.000 0.284 107 V C 0.072 175.982 176.094 -0.307 0.000 1.047 107 V CA -0.411 61.750 62.300 -0.232 0.000 0.952 107 V CB 1.113 32.776 31.823 -0.268 0.000 0.988 107 V HN 0.360 nan 8.190 nan 0.000 0.469 108 K N 5.726 125.883 120.400 -0.404 0.000 2.468 108 K HA 0.564 4.885 4.320 0.002 0.000 0.252 108 K C -1.736 174.609 176.600 -0.426 0.000 0.932 108 K CA -0.285 55.824 56.287 -0.297 0.000 0.794 108 K CB 2.449 34.883 32.500 -0.111 0.000 1.241 108 K HN 0.660 nan 8.250 nan 0.000 0.428 109 F N 2.054 122.035 119.950 0.052 0.000 2.426 109 F HA 0.410 4.939 4.527 0.002 0.000 0.348 109 F C 1.298 177.131 175.800 0.056 0.000 1.124 109 F CA -0.617 57.420 58.000 0.062 0.000 1.008 109 F CB 1.519 40.563 39.000 0.072 0.000 1.139 109 F HN 0.396 nan 8.300 nan 0.000 0.452 110 R N 2.365 122.984 120.500 0.198 0.000 2.167 110 R HA 0.416 4.757 4.340 0.002 0.000 0.201 110 R C -0.231 176.145 176.300 0.126 0.000 1.024 110 R CA 0.458 56.636 56.100 0.129 0.000 1.053 110 R CB 0.684 31.029 30.300 0.076 0.000 0.987 110 R HN 0.458 nan 8.270 nan 0.000 0.493 111 I N 2.706 123.363 120.570 0.145 0.000 2.569 111 I HA 0.300 4.471 4.170 0.002 0.000 0.290 111 I C -2.427 173.777 176.117 0.144 0.000 1.088 111 I CA -2.714 58.658 61.300 0.119 0.000 1.047 111 I CB 2.628 40.680 38.000 0.087 0.000 1.237 111 I HN -0.146 nan 8.210 nan 0.000 0.421 112 P HA 0.120 nan 4.420 nan 0.000 0.269 112 P C -0.756 176.635 177.300 0.151 0.000 1.209 112 P CA -0.110 63.077 63.100 0.145 0.000 0.776 112 P CB 1.307 33.087 31.700 0.132 0.000 0.876 113 V N 2.716 122.748 119.914 0.197 0.000 2.435 113 V HA 0.528 4.649 4.120 0.002 0.000 0.290 113 V C 0.807 177.039 176.094 0.231 0.000 1.030 113 V CA -0.071 62.345 62.300 0.193 0.000 0.881 113 V CB 1.445 33.410 31.823 0.237 0.000 0.983 113 V HN 0.910 nan 8.190 nan 0.000 0.445 114 T N 3.000 117.639 114.554 0.141 0.000 2.865 114 T HA 0.634 4.985 4.350 0.002 0.000 0.294 114 T C -3.160 171.550 174.700 0.017 0.000 1.119 114 T CA -2.531 59.628 62.100 0.097 0.000 1.007 114 T CB 2.134 71.030 68.868 0.046 0.000 1.225 114 T HN 0.323 nan 8.240 nan 0.000 0.515 115 P HA 0.314 nan 4.420 nan 0.000 0.264 115 P C 1.081 178.367 177.300 -0.025 0.000 1.183 115 P CA 1.682 64.732 63.100 -0.084 0.000 0.763 115 P CB 0.159 31.776 31.700 -0.138 0.000 0.807 116 G N 1.757 110.556 108.800 -0.002 0.000 2.213 116 G HA2 -0.166 3.795 3.960 0.002 0.000 0.226 116 G HA3 -0.166 3.795 3.960 0.002 0.000 0.226 116 G C -0.072 174.820 174.900 -0.014 0.000 0.992 116 G CA -0.369 44.728 45.100 -0.005 0.000 0.632 116 G HN 0.494 nan 8.290 nan 0.000 0.511 117 D N 0.147 120.536 120.400 -0.018 0.000 2.264 117 D HA 0.511 5.153 4.640 0.002 0.000 0.249 117 D C 0.605 176.871 176.300 -0.055 0.000 1.070 117 D CA -0.234 53.745 54.000 -0.034 0.000 0.912 117 D CB 1.043 41.827 40.800 -0.026 0.000 1.193 117 D HN 0.348 nan 8.370 nan 0.000 0.427 118 R N 2.467 122.923 120.500 -0.073 0.000 2.278 118 R HA 0.260 4.601 4.340 0.002 0.000 0.322 118 R C -0.916 175.313 176.300 -0.118 0.000 1.058 118 R CA -0.780 55.263 56.100 -0.095 0.000 0.991 118 R CB 0.003 30.196 30.300 -0.177 0.000 1.140 118 R HN 0.207 nan 8.270 nan 0.000 0.518 119 L N 3.746 124.881 121.223 -0.147 0.000 2.407 119 L HA 0.197 4.539 4.340 0.002 0.000 0.282 119 L C -0.336 176.309 176.870 -0.374 0.000 1.110 119 L CA 0.615 55.302 54.840 -0.255 0.000 0.863 119 L CB 0.798 42.651 42.059 -0.344 0.000 1.207 119 L HN 0.584 nan 8.230 nan 0.000 0.454 120 E N 4.384 124.429 120.200 -0.258 0.000 2.156 120 E HA 0.231 4.582 4.350 0.002 0.000 0.279 120 E C -1.464 175.049 176.600 -0.145 0.000 0.965 120 E CA -0.651 55.643 56.400 -0.177 0.000 0.789 120 E CB 0.644 30.345 29.700 0.001 0.000 1.098 120 E HN 0.572 nan 8.360 nan 0.000 0.397 121 Y N 2.836 123.170 120.300 0.057 0.000 2.320 121 Y HA 0.255 4.806 4.550 0.001 0.000 0.334 121 Y C 0.179 176.049 175.900 -0.050 0.000 1.055 121 Y CA -0.687 57.445 58.100 0.052 0.000 1.143 121 Y CB 1.060 39.526 38.460 0.009 0.000 1.193 121 Y HN 0.410 nan 8.280 nan 0.000 0.477 122 H N 5.378 124.558 119.070 0.184 0.000 2.762 122 H HA 0.431 4.988 4.556 0.002 0.000 0.310 122 H C -1.222 174.173 175.328 0.111 0.000 1.004 122 H CA -0.531 55.589 56.048 0.120 0.000 1.267 122 H CB 1.332 31.142 29.762 0.079 0.000 1.437 122 H HN 0.558 nan 8.280 nan 0.000 0.498 123 L N 3.232 124.556 121.223 0.169 0.000 2.381 123 L HA 0.324 4.666 4.340 0.002 0.000 0.268 123 L C -0.103 176.843 176.870 0.125 0.000 0.997 123 L CA -0.619 54.303 54.840 0.137 0.000 0.818 123 L CB 2.454 44.578 42.059 0.109 0.000 1.310 123 L HN 0.654 nan 8.230 nan 0.000 0.416 124 E N 1.375 121.648 120.200 0.123 0.000 2.369 124 E HA 0.611 4.962 4.350 0.002 0.000 0.270 124 E C -1.438 175.241 176.600 0.131 0.000 0.909 124 E CA -1.046 55.425 56.400 0.119 0.000 0.775 124 E CB 2.202 31.964 29.700 0.103 0.000 1.270 124 E HN 0.150 nan 8.360 nan 0.000 0.445 125 V N 3.241 123.242 119.914 0.145 0.000 2.470 125 V HA 0.020 4.141 4.120 0.002 0.000 0.276 125 V C 0.947 177.112 176.094 0.117 0.000 1.040 125 V CA 0.040 62.444 62.300 0.173 0.000 1.008 125 V CB 0.526 32.477 31.823 0.213 0.000 0.990 125 V HN 0.733 nan 8.190 nan 0.000 0.477 126 L N 3.567 124.856 121.223 0.111 0.000 2.298 126 L HA 0.322 4.663 4.340 0.002 0.000 0.209 126 L C 0.920 177.819 176.870 0.049 0.000 1.084 126 L CA 0.663 55.547 54.840 0.074 0.000 0.816 126 L CB 0.194 42.298 42.059 0.074 0.000 0.967 126 L HN 0.621 nan 8.230 nan 0.000 0.460 127 K N -0.486 119.944 120.400 0.050 0.000 2.600 127 K HA 0.179 4.501 4.320 0.002 0.000 0.262 127 K C -1.639 174.947 176.600 -0.023 0.000 0.935 127 K CA -0.564 55.725 56.287 0.003 0.000 0.866 127 K CB 1.346 33.846 32.500 0.001 0.000 1.354 127 K HN -0.036 nan 8.250 nan 0.000 0.419 128 H N 4.160 123.061 119.070 -0.282 0.000 2.970 128 H HA 0.350 4.908 4.556 0.002 0.000 0.315 128 H C -1.367 173.695 175.328 -0.444 0.000 0.992 128 H CA -0.864 54.839 56.048 -0.576 0.000 1.363 128 H CB 0.983 30.153 29.762 -0.987 0.000 1.532 128 H HN 0.275 nan 8.280 nan 0.000 0.514 129 K N 4.367 124.587 120.400 -0.299 0.000 2.616 129 K HA 0.285 4.606 4.320 0.002 0.000 0.241 129 K C 0.594 177.063 176.600 -0.218 0.000 0.961 129 K CA 0.234 56.339 56.287 -0.303 0.000 0.942 129 K CB 1.492 33.896 32.500 -0.161 0.000 1.153 129 K HN 1.063 nan 8.250 nan 0.000 0.452 130 G N 3.059 111.678 108.800 -0.302 0.000 2.536 130 G HA2 -0.333 3.628 3.960 0.002 0.000 0.280 130 G HA3 -0.333 3.628 3.960 0.002 0.000 0.280 130 G C 0.656 175.583 174.900 0.044 0.000 1.152 130 G CA 0.011 45.042 45.100 -0.114 0.000 0.970 130 G HN 0.429 nan 8.290 nan 0.000 0.549 131 M N 0.713 120.374 119.600 0.101 0.000 2.561 131 M HA 0.334 4.816 4.480 0.002 0.000 0.238 131 M C 0.890 177.344 176.300 0.257 0.000 1.131 131 M CA 0.513 55.939 55.300 0.210 0.000 1.046 131 M CB -0.513 32.187 32.600 0.167 0.000 1.532 131 M HN 0.330 nan 8.290 nan 0.000 0.497 132 I N -0.270 120.389 120.570 0.149 0.000 2.331 132 I HA 0.205 4.376 4.170 0.002 0.000 0.292 132 I C -1.035 175.145 176.117 0.105 0.000 0.998 132 I CA -0.483 60.903 61.300 0.144 0.000 1.267 132 I CB 0.457 38.496 38.000 0.064 0.000 1.386 132 I HN 0.187 nan 8.210 nan 0.000 0.476 133 W N 4.806 126.096 121.300 -0.016 0.000 2.656 133 W HA 0.513 5.175 4.660 0.003 0.000 0.327 133 W C 0.029 176.536 176.519 -0.020 0.000 1.041 133 W CA -0.530 56.789 57.345 -0.043 0.000 1.229 133 W CB 1.235 30.602 29.460 -0.155 0.000 1.397 133 W HN 0.398 nan 8.180 nan 0.000 0.479 134 Q N 3.247 123.174 119.800 0.212 0.000 2.341 134 Q HA 0.603 4.944 4.340 0.002 0.000 0.268 134 Q C -0.985 175.123 176.000 0.180 0.000 1.013 134 Q CA -0.602 55.300 55.803 0.164 0.000 0.798 134 Q CB 1.543 30.343 28.738 0.103 0.000 1.253 134 Q HN 0.500 nan 8.270 nan 0.000 0.457 135 V N 0.476 120.505 119.914 0.192 0.000 2.815 135 V HA 1.072 5.193 4.120 0.002 0.000 0.314 135 V C -0.224 175.954 176.094 0.141 0.000 1.064 135 V CA -0.250 62.156 62.300 0.175 0.000 0.952 135 V CB 1.705 33.645 31.823 0.195 0.000 1.020 135 V HN 0.762 nan 8.190 nan 0.000 0.439 136 G N -0.180 108.690 108.800 0.116 0.000 2.677 136 G HA2 0.932 4.893 3.960 0.002 0.000 0.291 136 G HA3 0.932 4.893 3.960 0.002 0.000 0.291 136 G C -0.413 174.542 174.900 0.092 0.000 1.435 136 G CA 0.049 45.204 45.100 0.091 0.000 0.826 136 G HN 1.842 nan 8.290 nan 0.000 0.491 137 G N -1.195 107.653 108.800 0.080 0.000 2.455 137 G HA2 0.725 4.686 3.960 0.002 0.000 0.223 137 G HA3 0.725 4.686 3.960 0.002 0.000 0.223 137 G C -0.414 174.537 174.900 0.085 0.000 1.226 137 G CA 1.119 46.276 45.100 0.096 0.000 0.948 137 G HN 1.932 nan 8.290 nan 0.000 0.478 138 T N -2.385 112.245 114.554 0.126 0.000 2.841 138 T HA 0.883 5.235 4.350 0.002 0.000 0.296 138 T C -0.458 174.355 174.700 0.187 0.000 1.166 138 T CA 0.233 62.396 62.100 0.106 0.000 1.007 138 T CB 1.705 70.593 68.868 0.034 0.000 1.253 138 T HN 2.183 nan 8.240 nan 0.000 0.511 139 A N 0.975 123.887 122.820 0.153 0.000 2.342 139 A HA 0.774 5.095 4.320 0.002 0.000 0.323 139 A C -0.524 177.114 177.584 0.091 0.000 1.125 139 A CA -0.767 51.368 52.037 0.163 0.000 0.785 139 A CB 1.129 20.243 19.000 0.189 0.000 1.221 139 A HN 0.813 nan 8.150 nan 0.000 0.463 140 Q N 0.375 120.218 119.800 0.071 0.000 2.423 140 Q HA 0.664 5.005 4.340 0.002 0.000 0.278 140 Q C -1.528 174.471 176.000 -0.002 0.000 1.097 140 Q CA -0.900 54.919 55.803 0.027 0.000 0.809 140 Q CB 2.982 31.716 28.738 -0.006 0.000 1.391 140 Q HN 0.473 nan 8.270 nan 0.000 0.428 141 V N 1.872 121.781 119.914 -0.008 0.000 2.482 141 V HA 0.150 4.271 4.120 0.002 0.000 0.295 141 V C -0.572 175.509 176.094 -0.023 0.000 1.026 141 V CA -0.473 61.813 62.300 -0.023 0.000 0.856 141 V CB 1.470 33.287 31.823 -0.008 0.000 1.001 141 V HN 0.965 nan 8.190 nan 0.000 0.424 142 D N 4.456 124.834 120.400 -0.037 0.000 2.689 142 D HA -0.157 4.484 4.640 0.002 0.000 0.237 142 D C 1.278 177.563 176.300 -0.026 0.000 1.148 142 D CA 2.100 56.080 54.000 -0.034 0.000 0.656 142 D CB -0.986 39.796 40.800 -0.029 0.000 1.050 142 D HN 1.507 nan 8.370 nan 0.000 0.426 143 G N -0.409 108.375 108.800 -0.026 0.000 2.267 143 G HA2 -0.371 3.590 3.960 0.002 0.000 0.257 143 G HA3 -0.371 3.590 3.960 0.002 0.000 0.257 143 G C 0.405 175.280 174.900 -0.041 0.000 0.998 143 G CA 0.672 45.752 45.100 -0.033 0.000 0.620 143 G HN 0.641 nan 8.290 nan 0.000 0.529 144 K N 0.312 120.696 120.400 -0.028 0.000 2.138 144 K HA 0.630 4.951 4.320 0.002 0.000 0.263 144 K C 0.254 176.844 176.600 -0.017 0.000 0.965 144 K CA -0.806 55.469 56.287 -0.021 0.000 0.868 144 K CB 2.679 35.176 32.500 -0.005 0.000 1.083 144 K HN 0.031 nan 8.250 nan 0.000 0.443 145 V N 3.711 123.614 119.914 -0.018 0.000 2.479 145 V HA -0.037 4.084 4.120 0.002 0.000 0.281 145 V C 0.803 176.914 176.094 0.028 0.000 1.031 145 V CA 0.205 62.501 62.300 -0.006 0.000 1.038 145 V CB 0.947 32.762 31.823 -0.015 0.000 0.981 145 V HN 0.665 nan 8.190 nan 0.000 0.478 146 V N 4.178 124.123 119.914 0.052 0.000 3.565 146 V HA 0.519 4.640 4.120 0.002 0.000 0.260 146 V C 0.679 176.854 176.094 0.135 0.000 1.231 146 V CA 1.127 63.485 62.300 0.097 0.000 1.100 146 V CB 0.360 32.247 31.823 0.106 0.000 0.807 146 V HN 0.966 nan 8.190 nan 0.000 0.454 147 A N 0.501 123.373 122.820 0.087 0.000 2.597 147 A HA 0.737 5.058 4.320 0.002 0.000 0.292 147 A C -1.332 176.240 177.584 -0.021 0.000 1.057 147 A CA -0.580 51.471 52.037 0.022 0.000 0.674 147 A CB 1.352 20.415 19.000 0.105 0.000 1.278 147 A HN 0.272 nan 8.150 nan 0.000 0.416 148 E N -0.008 120.126 120.200 -0.111 0.000 2.408 148 E HA 0.835 5.187 4.350 0.002 0.000 0.275 148 E C -0.665 175.871 176.600 -0.106 0.000 0.935 148 E CA -0.725 55.637 56.400 -0.064 0.000 0.775 148 E CB 2.206 31.878 29.700 -0.046 0.000 1.277 148 E HN 2.139 nan 8.360 nan 0.000 0.455 149 A N 1.372 124.167 122.820 -0.042 0.000 2.583 149 A HA 0.477 4.799 4.320 0.002 0.000 0.292 149 A C -1.694 175.897 177.584 0.012 0.000 1.045 149 A CA -0.895 51.118 52.037 -0.039 0.000 0.672 149 A CB 1.569 20.536 19.000 -0.056 0.000 1.283 149 A HN 0.615 nan 8.150 nan 0.000 0.419 150 E N 0.040 120.254 120.200 0.024 0.000 2.238 150 E HA 0.677 5.028 4.350 0.002 0.000 0.267 150 E C -1.688 174.965 176.600 0.088 0.000 0.887 150 E CA -0.700 55.736 56.400 0.060 0.000 0.769 150 E CB 2.223 31.955 29.700 0.053 0.000 1.187 150 E HN 0.430 nan 8.360 nan 0.000 0.416 151 L N 1.574 122.884 121.223 0.145 0.000 2.434 151 L HA 0.503 4.844 4.340 0.002 0.000 0.260 151 L C -0.626 176.399 176.870 0.259 0.000 0.983 151 L CA -0.657 54.325 54.840 0.236 0.000 0.820 151 L CB 1.845 44.099 42.059 0.326 0.000 1.361 151 L HN 0.344 nan 8.230 nan 0.000 0.410 152 K N 1.204 121.753 120.400 0.248 0.000 2.345 152 K HA 0.946 5.267 4.320 0.002 0.000 0.255 152 K C -1.415 175.203 176.600 0.030 0.000 0.934 152 K CA -0.420 55.952 56.287 0.141 0.000 0.801 152 K CB 2.004 34.568 32.500 0.106 0.000 1.137 152 K HN 0.813 nan 8.250 nan 0.000 0.424 153 A N 3.941 126.686 122.820 -0.125 0.000 2.479 153 A HA 0.717 5.039 4.320 0.002 0.000 0.296 153 A C -1.470 176.066 177.584 -0.081 0.000 1.121 153 A CA -0.943 50.861 52.037 -0.388 0.000 0.743 153 A CB 1.693 20.044 19.000 -1.082 0.000 1.323 153 A HN 0.794 nan 8.150 nan 0.000 0.415 154 M N 1.952 121.527 119.600 -0.041 0.000 2.395 154 M HA 0.546 5.028 4.480 0.002 0.000 0.307 154 M C -1.745 174.600 176.300 0.075 0.000 1.091 154 M CA -0.760 54.602 55.300 0.105 0.000 0.919 154 M CB 1.064 33.767 32.600 0.172 0.000 1.662 154 M HN 0.554 nan 8.290 nan 0.000 0.440 155 I N 3.622 124.275 120.570 0.138 0.000 2.396 155 I HA 0.760 4.932 4.170 0.002 0.000 0.292 155 I C 0.121 176.299 176.117 0.103 0.000 0.999 155 I CA -0.262 61.102 61.300 0.106 0.000 1.310 155 I CB 0.766 38.898 38.000 0.221 0.000 1.404 155 I HN 0.869 nan 8.210 nan 0.000 0.496 156 A N 5.712 128.538 122.820 0.010 0.000 2.581 156 A HA 0.574 4.895 4.320 0.002 0.000 0.290 156 A C -0.817 176.735 177.584 -0.054 0.000 1.119 156 A CA -0.694 51.347 52.037 0.006 0.000 0.670 156 A CB 1.419 20.430 19.000 0.018 0.000 1.280 156 A HN 0.572 nan 8.150 nan 0.000 0.425 157 E N 0.790 120.974 120.200 -0.027 0.000 2.313 157 E HA 0.298 4.649 4.350 0.002 0.000 0.276 157 E C 0.093 176.645 176.600 -0.080 0.000 1.031 157 E CA -0.233 56.135 56.400 -0.054 0.000 0.857 157 E CB 1.547 31.234 29.700 -0.022 0.000 1.040 157 E HN 0.593 nan 8.360 nan 0.000 0.408 158 R N 0.000 120.438 120.500 -0.104 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 158 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535