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 2gl8_1_C DATA FIRST_RESID 11 DATA SEQUENCE DMPVERILEA ELAVEPXXXX XXXXXXXXXX XXXXXXXXXA ADKQLFTLVE DATA SEQUENCE WAKRIPHFSD LTLEDQVILL RAGWNELLIA SFSHRSVSVQ DGILLATGLH DATA SEQUENCE VHRSSAHSAG VGSIFDRVLT ELVSKMKDMQ MDKSELGCLR AIVLFNPDAK DATA SEQUENCE GLSNPSEVET LREKVYATLE AYTKQKYPEQ PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDTPID 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.385 176.300 0.142 0.000 2.045 11 D CA 0.000 54.072 54.000 0.121 0.000 0.868 11 D CB 0.000 40.824 40.800 0.040 0.000 0.688 12 M N 1.537 121.176 119.600 0.065 0.000 2.720 12 M HA 0.419 4.900 4.480 0.002 0.000 0.250 12 M C -2.877 173.442 176.300 0.032 0.000 1.280 12 M CA -1.770 53.565 55.300 0.059 0.000 0.579 12 M CB 1.490 34.114 32.600 0.040 0.000 1.469 12 M HN -0.317 nan 8.290 nan 0.000 0.416 13 P HA 0.175 nan 4.420 nan 0.000 0.280 13 P C 1.103 178.402 177.300 -0.002 0.000 1.244 13 P CA -0.425 62.681 63.100 0.011 0.000 0.784 13 P CB 0.742 32.444 31.700 0.004 0.000 0.913 14 V N 1.417 121.326 119.914 -0.008 0.000 2.469 14 V HA -0.275 3.847 4.120 0.002 0.000 0.251 14 V C 1.640 177.696 176.094 -0.063 0.000 1.064 14 V CA 1.806 64.071 62.300 -0.059 0.000 1.066 14 V CB -1.670 30.080 31.823 -0.120 0.000 0.667 14 V HN 0.397 nan 8.190 nan 0.000 0.461 15 E N 0.692 120.875 120.200 -0.028 0.000 2.051 15 E HA -0.124 4.227 4.350 0.002 0.000 0.192 15 E C 2.397 178.982 176.600 -0.026 0.000 0.991 15 E CA 1.142 57.529 56.400 -0.020 0.000 0.799 15 E CB -0.405 29.292 29.700 -0.004 0.000 0.748 15 E HN 0.487 nan 8.360 nan 0.000 0.449 16 R N 0.137 120.620 120.500 -0.029 0.000 2.148 16 R HA -0.000 4.341 4.340 0.002 0.000 0.227 16 R C 2.191 178.456 176.300 -0.059 0.000 1.103 16 R CA 0.873 56.948 56.100 -0.042 0.000 0.983 16 R CB -0.206 30.067 30.300 -0.045 0.000 0.874 16 R HN 0.259 nan 8.270 nan 0.000 0.451 17 I N 0.340 120.881 120.570 -0.050 0.000 2.406 17 I HA -0.222 3.949 4.170 0.002 0.000 0.249 17 I C 2.364 178.472 176.117 -0.015 0.000 1.122 17 I CA 0.700 61.971 61.300 -0.049 0.000 1.431 17 I CB -0.040 37.945 38.000 -0.025 0.000 1.087 17 I HN 0.177 nan 8.210 nan 0.000 0.424 18 L N 1.088 122.293 121.223 -0.031 0.000 2.093 18 L HA -0.207 4.135 4.340 0.002 0.000 0.208 18 L C 2.934 179.810 176.870 0.010 0.000 1.085 18 L CA 2.004 56.834 54.840 -0.016 0.000 0.755 18 L CB -0.637 41.396 42.059 -0.043 0.000 0.904 18 L HN 0.327 nan 8.230 nan 0.000 0.435 19 E N 0.188 120.386 120.200 -0.004 0.000 2.097 19 E HA -0.268 4.083 4.350 0.002 0.000 0.196 19 E C 2.110 178.717 176.600 0.012 0.000 1.000 19 E CA 1.653 58.053 56.400 0.000 0.000 0.804 19 E CB -0.936 nan 29.700 nan 0.000 0.740 19 E HN 0.721 nan 8.360 nan 0.000 0.454 20 A N 0.909 123.722 122.820 -0.012 0.000 1.908 20 A HA -0.230 4.091 4.320 0.002 0.000 0.218 20 A C 2.214 179.940 177.584 0.237 0.000 1.181 20 A CA 1.811 53.841 52.037 -0.012 0.000 0.627 20 A CB -0.240 18.581 19.000 -0.300 0.000 0.818 20 A HN 0.473 nan 8.150 nan 0.000 0.445 21 E N -0.113 120.239 120.200 0.254 0.000 2.077 21 E HA -0.125 4.226 4.350 0.002 0.000 0.193 21 E C 2.026 178.693 176.600 0.113 0.000 0.989 21 E CA 1.068 57.596 56.400 0.214 0.000 0.800 21 E CB -0.329 29.431 29.700 0.100 0.000 0.746 21 E HN 0.691 nan 8.360 nan 0.000 0.452 22 L N 0.123 121.394 121.223 0.080 0.000 2.270 22 L HA 0.018 4.359 4.340 0.002 0.000 0.210 22 L C 2.456 179.359 176.870 0.055 0.000 1.104 22 L CA 0.594 55.466 54.840 0.054 0.000 0.804 22 L CB -0.343 41.740 42.059 0.039 0.000 0.937 22 L HN 0.021 nan 8.230 nan 0.000 0.450 23 A N 0.213 123.072 122.820 0.064 0.000 1.969 23 A HA -0.122 4.199 4.320 0.002 0.000 0.218 23 A C 2.079 179.703 177.584 0.066 0.000 1.169 23 A CA 1.787 53.858 52.037 0.056 0.000 0.635 23 A CB -0.525 18.503 19.000 0.047 0.000 0.810 23 A HN 0.320 nan 8.150 nan 0.000 0.445 24 V N -3.695 116.274 119.914 0.092 0.000 3.621 24 V HA 0.162 4.283 4.120 0.002 0.000 0.285 24 V C 1.549 177.678 176.094 0.057 0.000 1.346 24 V CA 1.052 63.403 62.300 0.085 0.000 1.104 24 V CB -0.067 31.830 31.823 0.123 0.000 0.913 24 V HN 0.499 nan 8.190 nan 0.000 0.432 25 E N 1.962 122.193 120.200 0.051 0.000 2.077 25 E HA -0.023 4.328 4.350 0.002 0.000 0.193 25 E C -0.715 175.906 176.600 0.035 0.000 0.989 25 E CA 1.386 57.808 56.400 0.037 0.000 0.800 25 E CB -0.587 29.135 29.700 0.036 0.000 0.746 25 E HN 0.774 nan 8.360 nan 0.000 0.452 51 A N 0.519 123.358 122.820 0.031 0.000 2.431 51 A HA 0.658 4.980 4.320 0.002 0.000 0.685 51 A C 0.101 177.715 177.584 0.049 0.000 0.139 51 A CA 1.286 53.348 52.037 0.041 0.000 0.034 51 A CB -1.977 nan 19.000 nan 0.000 3.967 51 A HN 3.547 nan 8.150 nan 0.000 0.547 52 D N 0.866 121.309 120.400 0.072 0.000 10.123 52 D HA 0.657 5.298 4.640 0.002 0.000 0.269 52 D C 0.588 176.963 176.300 0.126 0.000 2.825 52 D CA 1.235 55.284 54.000 0.081 0.000 2.769 52 D CB -1.737 nan 40.800 nan 0.000 1.580 52 D HN 2.968 nan 8.370 nan 0.000 0.794 53 K N 0.024 120.521 120.400 0.163 0.000 4.361 53 K HA 0.436 4.757 4.320 0.002 0.000 0.294 53 K C 1.691 178.334 176.600 0.072 0.000 0.970 53 K CA 3.063 59.421 56.287 0.119 0.000 0.913 53 K CB -2.834 29.722 32.500 0.093 0.000 1.583 53 K HN 3.132 nan 8.250 nan 0.000 0.438 54 Q N -3.491 116.352 119.800 0.072 0.000 6.761 54 Q HA 0.104 4.445 4.340 0.002 0.000 0.324 54 Q C 2.687 178.746 176.000 0.098 0.000 1.780 54 Q CA 2.915 58.775 55.803 0.095 0.000 0.464 54 Q CB -2.310 nan 28.738 nan 0.000 0.170 54 Q HN 2.488 nan 8.270 nan 0.000 0.780 55 L N 0.606 121.899 121.223 0.116 0.000 3.499 55 L HA 0.661 5.003 4.340 0.002 0.000 0.265 55 L C 2.343 179.252 176.870 0.065 0.000 1.324 55 L CA 2.178 57.083 54.840 0.109 0.000 1.067 55 L CB -2.521 nan 42.059 nan 0.000 1.487 55 L HN 1.888 nan 8.230 nan 0.000 0.415 56 F N -1.122 118.864 119.950 0.061 0.000 2.698 56 F HA 0.047 4.575 4.527 0.002 0.000 0.295 56 F C 2.357 178.200 175.800 0.071 0.000 1.124 56 F CA 1.309 59.342 58.000 0.055 0.000 1.426 56 F CB -1.018 nan 39.000 nan 0.000 1.120 56 F HN 0.516 nan 8.300 nan 0.000 0.583 57 T N -1.712 112.888 114.554 0.076 0.000 2.962 57 T HA 0.045 4.397 4.350 0.002 0.000 0.270 57 T C 2.250 177.020 174.700 0.117 0.000 1.088 57 T CA 1.509 63.660 62.100 0.086 0.000 1.127 57 T CB -1.124 67.782 68.868 0.063 0.000 0.883 57 T HN 1.008 nan 8.240 nan 0.000 0.493 58 L N 1.194 122.478 121.223 0.102 0.000 2.072 58 L HA 0.262 4.603 4.340 0.002 0.000 0.205 58 L C 3.054 180.034 176.870 0.184 0.000 1.079 58 L CA 1.384 56.300 54.840 0.126 0.000 0.752 58 L CB -1.702 40.419 42.059 0.103 0.000 0.906 58 L HN 0.405 nan 8.230 nan 0.000 0.436 59 V N -0.598 119.391 119.914 0.126 0.000 2.307 59 V HA -0.189 3.932 4.120 0.002 0.000 0.245 59 V C 2.754 178.914 176.094 0.109 0.000 1.045 59 V CA 1.634 64.001 62.300 0.113 0.000 1.024 59 V CB -0.724 31.152 31.823 0.088 0.000 0.651 59 V HN 0.703 nan 8.190 nan 0.000 0.449 60 E N -0.904 119.360 120.200 0.108 0.000 2.204 60 E HA -0.242 4.109 4.350 0.002 0.000 0.195 60 E C 1.775 178.435 176.600 0.099 0.000 0.990 60 E CA 1.320 57.773 56.400 0.089 0.000 0.821 60 E CB -0.296 29.453 29.700 0.082 0.000 0.750 60 E HN 0.843 nan 8.360 nan 0.000 0.477 61 W N 1.597 122.866 121.300 -0.052 0.000 2.379 61 W HA -0.086 4.575 4.660 0.002 0.000 0.307 61 W C 2.321 178.755 176.519 -0.142 0.000 1.200 61 W CA 2.171 59.464 57.345 -0.088 0.000 1.297 61 W CB -0.317 29.081 29.460 -0.103 0.000 1.140 61 W HN 0.020 nan 8.180 nan 0.000 0.507 62 A N 0.491 123.180 122.820 -0.218 0.000 1.969 62 A HA -0.160 4.161 4.320 0.002 0.000 0.218 62 A C 1.906 179.245 177.584 -0.408 0.000 1.169 62 A CA 1.765 53.370 52.037 -0.720 0.000 0.635 62 A CB -0.662 17.885 19.000 -0.755 0.000 0.810 62 A HN 0.379 nan 8.150 nan 0.000 0.445 63 K N -0.534 119.819 120.400 -0.078 0.000 2.147 63 K HA -0.085 4.236 4.320 0.002 0.000 0.205 63 K C 1.844 178.422 176.600 -0.038 0.000 1.049 63 K CA 1.334 57.659 56.287 0.064 0.000 0.936 63 K CB -0.106 32.428 32.500 0.056 0.000 0.722 63 K HN 0.402 nan 8.250 nan 0.000 0.446 64 R N 0.280 120.679 120.500 -0.169 0.000 2.317 64 R HA 0.124 4.465 4.340 0.002 0.000 0.208 64 R C -0.007 176.149 176.300 -0.241 0.000 0.914 64 R CA -0.008 55.989 56.100 -0.173 0.000 1.060 64 R CB 0.290 30.497 30.300 -0.155 0.000 1.015 64 R HN 0.039 nan 8.270 nan 0.000 0.498 65 I N 3.281 123.645 120.570 -0.344 0.000 2.452 65 I HA 0.145 4.317 4.170 0.002 0.000 0.287 65 I C -2.128 173.973 176.117 -0.027 0.000 1.079 65 I CA -3.281 57.846 61.300 -0.287 0.000 1.387 65 I CB 0.440 38.120 38.000 -0.534 0.000 1.404 65 I HN -0.312 nan 8.210 nan 0.000 0.522 66 P HA -0.041 nan 4.420 nan 0.000 0.260 66 P C 0.247 177.602 177.300 0.092 0.000 1.172 66 P CA 0.767 63.833 63.100 -0.057 0.000 0.760 66 P CB 0.081 31.767 31.700 -0.023 0.000 0.773 67 H N -0.175 118.934 119.070 0.064 0.000 3.641 67 H HA -0.219 4.338 4.556 0.002 0.000 0.193 67 H C 1.011 176.407 175.328 0.113 0.000 1.013 67 H CA 0.968 57.038 56.048 0.037 0.000 1.212 67 H CB -1.937 27.796 29.762 -0.048 0.000 1.089 67 H HN 0.457 nan 8.280 nan 0.000 0.339 68 F N 2.027 122.082 119.950 0.175 0.000 2.146 68 F HA -0.084 4.444 4.527 0.002 0.000 0.298 68 F C 2.196 178.056 175.800 0.100 0.000 1.096 68 F CA 1.957 60.084 58.000 0.211 0.000 1.275 68 F CB -0.054 39.008 39.000 0.104 0.000 1.008 68 F HN 0.029 nan 8.300 nan 0.000 0.480 69 S N -0.123 115.559 115.700 -0.031 0.000 2.561 69 S HA -0.104 4.368 4.470 0.002 0.000 0.225 69 S C 1.202 175.735 174.600 -0.111 0.000 0.977 69 S CA 0.759 58.876 58.200 -0.137 0.000 0.926 69 S CB -0.381 62.805 63.200 -0.023 0.000 0.769 69 S HN 0.401 nan 8.310 nan 0.000 0.533 70 D N 1.383 121.753 120.400 -0.050 0.000 2.371 70 D HA 0.101 4.742 4.640 0.002 0.000 0.221 70 D C 0.430 176.692 176.300 -0.064 0.000 0.986 70 D CA 0.336 54.324 54.000 -0.020 0.000 0.899 70 D CB -0.041 40.806 40.800 0.078 0.000 0.902 70 D HN 0.372 nan 8.370 nan 0.000 0.530 71 L N 0.628 121.771 121.223 -0.133 0.000 2.421 71 L HA 0.204 4.545 4.340 0.002 0.000 0.263 71 L C 1.044 177.828 176.870 -0.143 0.000 1.122 71 L CA -0.816 53.939 54.840 -0.141 0.000 0.804 71 L CB 0.515 42.462 42.059 -0.188 0.000 1.150 71 L HN -0.105 nan 8.230 nan 0.000 0.457 72 T N -1.056 113.438 114.554 -0.100 0.000 2.939 72 T HA -0.003 4.348 4.350 0.002 0.000 0.319 72 T C 0.878 175.515 174.700 -0.104 0.000 1.082 72 T CA -0.456 61.596 62.100 -0.081 0.000 1.133 72 T CB 0.695 69.532 68.868 -0.052 0.000 1.019 72 T HN 0.464 nan 8.240 nan 0.000 0.548 73 L N 1.085 122.259 121.223 -0.082 0.000 2.291 73 L HA 0.077 4.418 4.340 0.002 0.000 0.214 73 L C 2.368 179.208 176.870 -0.049 0.000 1.120 73 L CA 1.575 56.368 54.840 -0.077 0.000 0.799 73 L CB -0.597 41.432 42.059 -0.050 0.000 0.925 73 L HN 0.733 nan 8.230 nan 0.000 0.446 74 E N -0.763 119.416 120.200 -0.035 0.000 2.158 74 E HA -0.140 4.211 4.350 0.002 0.000 0.191 74 E C 1.700 178.297 176.600 -0.005 0.000 0.982 74 E CA 0.949 57.340 56.400 -0.015 0.000 0.823 74 E CB -0.098 29.595 29.700 -0.011 0.000 0.766 74 E HN 0.408 nan 8.360 nan 0.000 0.468 75 D N 0.485 120.873 120.400 -0.020 0.000 2.123 75 D HA -0.116 4.525 4.640 0.002 0.000 0.200 75 D C 1.721 178.031 176.300 0.016 0.000 0.976 75 D CA 0.812 54.812 54.000 0.001 0.000 0.831 75 D CB -0.175 40.618 40.800 -0.012 0.000 0.974 75 D HN 0.193 nan 8.370 nan 0.000 0.469 76 Q N 0.069 119.819 119.800 -0.084 0.000 2.181 76 Q HA -0.109 4.232 4.340 0.002 0.000 0.205 76 Q C 2.171 178.268 176.000 0.162 0.000 0.980 76 Q CA 0.824 56.575 55.803 -0.086 0.000 0.862 76 Q CB 0.120 28.662 28.738 -0.327 0.000 0.905 76 Q HN 0.179 nan 8.270 nan 0.000 0.429 77 V N 0.380 120.341 119.914 0.079 0.000 2.407 77 V HA -0.212 3.909 4.120 0.002 0.000 0.245 77 V C 2.043 178.190 176.094 0.087 0.000 1.041 77 V CA 1.251 63.599 62.300 0.080 0.000 1.040 77 V CB -0.314 31.529 31.823 0.033 0.000 0.671 77 V HN 0.321 nan 8.190 nan 0.000 0.455 78 I N -0.234 120.384 120.570 0.079 0.000 2.127 78 I HA -0.281 3.890 4.170 0.002 0.000 0.241 78 I C 2.355 178.543 176.117 0.118 0.000 1.075 78 I CA 1.731 63.080 61.300 0.081 0.000 1.334 78 I CB -0.308 37.730 38.000 0.065 0.000 1.040 78 I HN 0.238 nan 8.210 nan 0.000 0.405 79 L N -0.053 121.272 121.223 0.171 0.000 2.079 79 L HA -0.252 4.089 4.340 0.002 0.000 0.210 79 L C 2.506 179.479 176.870 0.171 0.000 1.081 79 L CA 1.420 56.384 54.840 0.207 0.000 0.752 79 L CB -0.547 41.724 42.059 0.352 0.000 0.896 79 L HN 0.325 nan 8.230 nan 0.000 0.433 80 L N -0.474 120.863 121.223 0.189 0.000 2.023 80 L HA -0.190 4.151 4.340 0.002 0.000 0.205 80 L C 3.367 180.320 176.870 0.139 0.000 1.073 80 L CA 1.409 56.338 54.840 0.148 0.000 0.745 80 L CB -0.714 41.438 42.059 0.154 0.000 0.900 80 L HN 0.198 nan 8.230 nan 0.000 0.435 81 R N 0.293 120.848 120.500 0.092 0.000 2.105 81 R HA -0.102 4.239 4.340 0.002 0.000 0.239 81 R C 2.206 178.602 176.300 0.159 0.000 1.135 81 R CA 1.717 57.857 56.100 0.065 0.000 0.967 81 R CB -1.691 28.619 30.300 0.017 0.000 0.861 81 R HN 0.525 nan 8.270 nan 0.000 0.442 82 A N 0.123 123.020 122.820 0.129 0.000 1.897 82 A HA 0.210 4.532 4.320 0.002 0.000 0.215 82 A C 2.765 180.414 177.584 0.108 0.000 1.181 82 A CA 1.476 53.581 52.037 0.114 0.000 0.620 82 A CB -0.769 18.283 19.000 0.087 0.000 0.821 82 A HN 0.674 nan 8.150 nan 0.000 0.443 83 G N -0.954 107.910 108.800 0.106 0.000 2.623 83 G HA2 -0.123 3.838 3.960 0.002 0.000 0.214 83 G HA3 -0.123 3.838 3.960 0.002 0.000 0.214 83 G C 1.369 176.286 174.900 0.029 0.000 1.138 83 G CA 0.750 45.877 45.100 0.045 0.000 0.794 83 G HN 0.786 nan 8.290 nan 0.000 0.535 84 W N 2.093 123.340 121.300 -0.089 0.000 2.321 84 W HA -0.198 4.463 4.660 0.001 0.000 0.306 84 W C 1.477 177.887 176.519 -0.182 0.000 1.217 84 W CA 1.182 58.450 57.345 -0.128 0.000 1.257 84 W CB -0.835 28.565 29.460 -0.100 0.000 1.145 84 W HN 0.253 nan 8.180 nan 0.000 0.509 85 N N 0.868 118.998 118.700 -0.950 0.000 2.106 85 N HA -0.189 4.552 4.740 0.002 0.000 0.188 85 N C 1.795 176.937 175.510 -0.614 0.000 1.029 85 N CA 2.533 54.972 53.050 -1.018 0.000 0.848 85 N CB -0.535 37.536 38.487 -0.693 0.000 1.007 85 N HN 0.361 nan 8.380 nan 0.000 0.423 86 E N -0.097 119.860 120.200 -0.405 0.000 2.077 86 E HA -0.118 4.234 4.350 0.002 0.000 0.193 86 E C 2.028 178.396 176.600 -0.387 0.000 0.989 86 E CA 0.824 57.021 56.400 -0.337 0.000 0.800 86 E CB -0.141 29.427 29.700 -0.219 0.000 0.746 86 E HN 0.346 nan 8.360 nan 0.000 0.452 87 L N 0.687 121.690 121.223 -0.368 0.000 2.042 87 L HA -0.214 4.127 4.340 0.002 0.000 0.210 87 L C 2.484 179.054 176.870 -0.501 0.000 1.076 87 L CA 0.562 55.147 54.840 -0.426 0.000 0.749 87 L CB -0.416 41.413 42.059 -0.385 0.000 0.893 87 L HN 0.239 nan 8.230 nan 0.000 0.432 88 L N 0.175 121.078 121.223 -0.534 0.000 2.005 88 L HA -0.175 4.166 4.340 0.002 0.000 0.207 88 L C 2.473 178.831 176.870 -0.853 0.000 1.072 88 L CA 1.922 56.423 54.840 -0.565 0.000 0.744 88 L CB -0.675 40.974 42.059 -0.684 0.000 0.895 88 L HN 0.171 nan 8.230 nan 0.000 0.433 89 I N -0.198 119.780 120.570 -0.988 0.000 2.264 89 I HA -0.301 3.870 4.170 0.002 0.000 0.248 89 I C 2.622 178.135 176.117 -1.007 0.000 1.111 89 I CA 1.220 61.682 61.300 -1.397 0.000 1.382 89 I CB -0.476 37.093 38.000 -0.718 0.000 1.060 89 I HN 0.255 nan 8.210 nan 0.000 0.418 90 A N -0.158 122.295 122.820 -0.612 0.000 1.898 90 A HA -0.180 4.141 4.320 0.002 0.000 0.216 90 A C 2.491 179.866 177.584 -0.350 0.000 1.181 90 A CA 2.057 53.855 52.037 -0.400 0.000 0.620 90 A CB -0.716 18.087 19.000 -0.328 0.000 0.819 90 A HN 0.361 nan 8.150 nan 0.000 0.442 91 S N -0.117 115.338 115.700 -0.409 0.000 2.353 91 S HA -0.158 4.314 4.470 0.002 0.000 0.222 91 S C 1.622 176.158 174.600 -0.106 0.000 1.035 91 S CA 1.855 59.898 58.200 -0.262 0.000 1.025 91 S CB -0.587 62.450 63.200 -0.270 0.000 0.902 91 S HN 0.861 nan 8.310 nan 0.000 0.440 92 F N 1.383 121.285 119.950 -0.080 0.000 2.558 92 F HA 0.324 4.852 4.527 0.002 0.000 0.298 92 F C 2.027 177.793 175.800 -0.057 0.000 1.119 92 F CA 0.106 58.078 58.000 -0.046 0.000 1.451 92 F CB -1.140 37.858 39.000 -0.005 0.000 1.091 92 F HN -0.019 nan 8.300 nan 0.000 0.563 93 S N -0.141 115.583 115.700 0.040 0.000 2.371 93 S HA -0.189 4.283 4.470 0.002 0.000 0.224 93 S C 2.040 176.654 174.600 0.024 0.000 1.029 93 S CA 1.239 59.464 58.200 0.041 0.000 0.978 93 S CB -0.765 62.381 63.200 -0.091 0.000 0.833 93 S HN 0.627 nan 8.310 nan 0.000 0.466 94 H N 1.456 120.486 119.070 -0.066 0.000 2.363 94 H HA 0.126 4.683 4.556 0.002 0.000 0.301 94 H C 2.382 177.695 175.328 -0.025 0.000 1.074 94 H CA 1.187 57.204 56.048 -0.051 0.000 1.354 94 H CB -0.117 29.602 29.762 -0.072 0.000 1.397 94 H HN 0.216 nan 8.280 nan 0.000 0.516 95 R N 0.271 120.814 120.500 0.072 0.000 2.159 95 R HA -0.070 4.271 4.340 0.002 0.000 0.237 95 R C 1.688 177.959 176.300 -0.049 0.000 1.131 95 R CA 1.267 57.382 56.100 0.025 0.000 0.982 95 R CB 0.063 30.401 30.300 0.063 0.000 0.868 95 R HN 0.136 nan 8.270 nan 0.000 0.453 96 S N -0.335 115.340 115.700 -0.041 0.000 2.603 96 S HA 0.037 4.509 4.470 0.002 0.000 0.220 96 S C 1.330 175.881 174.600 -0.082 0.000 0.967 96 S CA 0.005 58.171 58.200 -0.057 0.000 0.920 96 S CB 0.627 63.819 63.200 -0.012 0.000 0.773 96 S HN 0.108 nan 8.310 nan 0.000 0.529 97 V N 0.976 120.803 119.914 -0.145 0.000 2.719 97 V HA -0.037 4.084 4.120 0.002 0.000 0.252 97 V C 2.073 178.099 176.094 -0.113 0.000 1.065 97 V CA 1.338 63.540 62.300 -0.164 0.000 1.086 97 V CB -0.302 31.327 31.823 -0.324 0.000 0.700 97 V HN 0.416 nan 8.190 nan 0.000 0.467 98 S N -0.184 115.452 115.700 -0.107 0.000 2.453 98 S HA 0.004 4.475 4.470 0.002 0.000 0.231 98 S C 0.845 175.418 174.600 -0.045 0.000 1.005 98 S CA 0.821 58.981 58.200 -0.067 0.000 0.949 98 S CB -0.026 63.138 63.200 -0.061 0.000 0.774 98 S HN 0.518 nan 8.310 nan 0.000 0.510 99 V N -0.321 119.562 119.914 -0.052 0.000 3.234 99 V HA 0.372 4.494 4.120 0.002 0.000 0.317 99 V C 0.944 177.072 176.094 0.056 0.000 1.081 99 V CA -0.856 61.440 62.300 -0.007 0.000 1.037 99 V CB 0.638 32.404 31.823 -0.095 0.000 1.148 99 V HN 0.071 nan 8.190 nan 0.000 0.453 100 Q N 1.185 121.060 119.800 0.125 0.000 1.990 100 Q HA -0.048 4.294 4.340 0.002 0.000 0.200 100 Q C 0.352 176.419 176.000 0.112 0.000 0.980 100 Q CA 2.111 57.978 55.803 0.106 0.000 0.832 100 Q CB -0.094 28.707 28.738 0.105 0.000 0.897 100 Q HN 1.123 nan 8.270 nan 0.000 0.427 101 D N -2.953 117.555 120.400 0.180 0.000 3.014 101 D HA 0.141 4.783 4.640 0.002 0.000 0.302 101 D C 0.152 176.606 176.300 0.256 0.000 1.598 101 D CA 0.276 54.376 54.000 0.165 0.000 0.887 101 D CB -0.655 40.216 40.800 0.118 0.000 1.580 101 D HN 0.180 nan 8.370 nan 0.000 0.424 102 G N 0.000 109.042 108.800 0.403 0.000 2.782 102 G HA2 0.749 4.710 3.960 0.002 0.000 0.201 102 G HA3 0.749 4.710 3.960 0.002 0.000 0.201 102 G C -0.603 174.453 174.900 0.260 0.000 1.374 102 G CA -0.891 44.483 45.100 0.457 0.000 1.039 102 G HN 0.134 nan 8.290 nan 0.000 0.576 103 I N 0.384 121.096 120.570 0.238 0.000 2.465 103 I HA 0.349 4.520 4.170 0.002 0.000 0.291 103 I C -0.788 175.319 176.117 -0.015 0.000 1.014 103 I CA -0.422 60.883 61.300 0.008 0.000 1.093 103 I CB 2.254 40.151 38.000 -0.171 0.000 1.267 103 I HN 0.073 nan 8.210 nan 0.000 0.431 104 L N 7.022 128.180 121.223 -0.108 0.000 2.265 104 L HA 0.522 4.864 4.340 0.002 0.000 0.289 104 L C -0.535 176.296 176.870 -0.065 0.000 1.033 104 L CA -0.529 54.218 54.840 -0.155 0.000 0.814 104 L CB 1.123 43.054 42.059 -0.212 0.000 1.203 104 L HN 0.502 nan 8.230 nan 0.000 0.423 105 L N 2.819 123.999 121.223 -0.073 0.000 2.400 105 L HA 0.427 4.768 4.340 0.002 0.000 0.264 105 L C 1.560 178.448 176.870 0.030 0.000 1.061 105 L CA -0.366 54.463 54.840 -0.018 0.000 0.799 105 L CB 1.239 43.239 42.059 -0.099 0.000 1.240 105 L HN 0.700 nan 8.230 nan 0.000 0.461 106 A N -0.033 122.840 122.820 0.089 0.000 2.032 106 A HA -0.197 4.125 4.320 0.002 0.000 0.221 106 A C 1.976 179.589 177.584 0.049 0.000 1.165 106 A CA 2.464 54.550 52.037 0.081 0.000 0.645 106 A CB -0.941 18.130 19.000 0.117 0.000 0.807 106 A HN 0.940 nan 8.150 nan 0.000 0.453 107 T N -5.724 108.850 114.554 0.033 0.000 3.021 107 T HA 0.460 4.811 4.350 0.002 0.000 0.245 107 T C 1.414 176.119 174.700 0.009 0.000 1.028 107 T CA 1.363 63.476 62.100 0.021 0.000 1.139 107 T CB 0.418 69.296 68.868 0.016 0.000 0.884 107 T HN 1.275 nan 8.240 nan 0.000 0.457 108 G N 0.821 109.619 108.800 -0.003 0.000 3.655 108 G HA2 0.046 4.007 3.960 0.002 0.000 0.219 108 G HA3 0.046 4.007 3.960 0.002 0.000 0.219 108 G C -0.057 174.839 174.900 -0.007 0.000 0.933 108 G CA -0.511 44.587 45.100 -0.004 0.000 0.856 108 G HN 0.453 nan 8.290 nan 0.000 0.523 109 L N 3.015 124.223 121.223 -0.025 0.000 2.878 109 L HA 0.039 4.380 4.340 0.002 0.000 0.285 109 L C 0.636 177.485 176.870 -0.036 0.000 1.090 109 L CA 0.358 55.169 54.840 -0.049 0.000 1.030 109 L CB -0.407 41.589 42.059 -0.105 0.000 1.431 109 L HN 0.384 nan 8.230 nan 0.000 0.456 110 H N 2.998 121.987 119.070 -0.136 0.000 2.761 110 H HA 0.375 4.932 4.556 0.002 0.000 0.284 110 H C -0.618 174.410 175.328 -0.501 0.000 1.105 110 H CA -0.980 54.952 56.048 -0.193 0.000 1.352 110 H CB 0.666 30.406 29.762 -0.036 0.000 1.423 110 H HN 0.307 nan 8.280 nan 0.000 0.464 111 V N 6.725 126.539 119.914 -0.167 0.000 2.432 111 V HA 0.116 4.238 4.120 0.002 0.000 0.275 111 V C 0.240 176.187 176.094 -0.244 0.000 1.043 111 V CA -0.614 61.514 62.300 -0.285 0.000 0.925 111 V CB 0.888 32.670 31.823 -0.070 0.000 0.985 111 V HN 0.804 nan 8.190 nan 0.000 0.466 112 H N 3.537 122.593 119.070 -0.023 0.000 2.595 112 H HA 0.445 5.003 4.556 0.002 0.000 0.346 112 H C 0.901 176.005 175.328 -0.373 0.000 1.181 112 H CA -0.906 55.094 56.048 -0.079 0.000 1.242 112 H CB 1.620 31.291 29.762 -0.152 0.000 1.652 112 H HN 0.436 nan 8.280 nan 0.000 0.548 113 R N 0.704 121.025 120.500 -0.298 0.000 2.105 113 R HA -0.163 4.178 4.340 0.002 0.000 0.239 113 R C 1.892 177.986 176.300 -0.344 0.000 1.135 113 R CA 1.864 57.569 56.100 -0.657 0.000 0.967 113 R CB -0.010 30.180 30.300 -0.184 0.000 0.861 113 R HN 0.697 nan 8.270 nan 0.000 0.442 114 S N 0.012 115.611 115.700 -0.168 0.000 2.356 114 S HA -0.157 4.314 4.470 0.002 0.000 0.223 114 S C 2.009 176.556 174.600 -0.089 0.000 1.032 114 S CA 1.571 59.712 58.200 -0.099 0.000 1.005 114 S CB -0.487 62.671 63.200 -0.070 0.000 0.867 114 S HN 0.469 nan 8.310 nan 0.000 0.449 115 S N 2.306 117.944 115.700 -0.104 0.000 2.481 115 S HA 0.339 4.810 4.470 0.002 0.000 0.231 115 S C 1.927 176.446 174.600 -0.136 0.000 0.996 115 S CA 0.455 58.598 58.200 -0.096 0.000 0.942 115 S CB -0.579 62.575 63.200 -0.077 0.000 0.768 115 S HN 0.722 nan 8.310 nan 0.000 0.520 116 A N 2.146 124.822 122.820 -0.240 0.000 1.855 116 A HA -0.017 4.304 4.320 0.002 0.000 0.213 116 A C 2.021 179.492 177.584 -0.188 0.000 1.195 116 A CA 0.963 52.843 52.037 -0.261 0.000 0.610 116 A CB -1.026 17.639 19.000 -0.558 0.000 0.837 116 A HN 0.601 nan 8.150 nan 0.000 0.444 117 H N 0.283 119.220 119.070 -0.221 0.000 2.567 117 H HA -0.028 4.529 4.556 0.002 0.000 0.276 117 H C 2.012 177.288 175.328 -0.088 0.000 1.016 117 H CA 1.257 57.227 56.048 -0.129 0.000 1.186 117 H CB 0.232 29.918 29.762 -0.128 0.000 1.351 117 H HN 0.679 nan 8.280 nan 0.000 0.605 118 S N -1.127 114.567 115.700 -0.010 0.000 2.539 118 S HA 0.168 4.639 4.470 0.002 0.000 0.226 118 S C 1.985 176.565 174.600 -0.034 0.000 1.054 118 S CA 0.153 58.343 58.200 -0.017 0.000 0.910 118 S CB 0.366 63.553 63.200 -0.022 0.000 0.818 118 S HN 0.237 nan 8.310 nan 0.000 0.490 119 A N 1.138 123.928 122.820 -0.051 0.000 2.252 119 A HA 0.557 4.878 4.320 0.002 0.000 0.207 119 A C 1.689 179.249 177.584 -0.041 0.000 1.194 119 A CA 0.442 52.453 52.037 -0.044 0.000 0.809 119 A CB -1.476 17.495 19.000 -0.049 0.000 0.814 119 A HN 1.573 nan 8.150 nan 0.000 0.482 120 G N -1.173 107.593 108.800 -0.056 0.000 2.198 120 G HA2 -0.197 3.764 3.960 0.002 0.000 0.260 120 G HA3 -0.197 3.764 3.960 0.002 0.000 0.260 120 G C 0.513 175.378 174.900 -0.058 0.000 1.025 120 G CA 0.810 45.872 45.100 -0.064 0.000 0.769 120 G HN 1.730 nan 8.290 nan 0.000 0.507 121 V N -3.086 116.792 119.914 -0.059 0.000 2.778 121 V HA 0.743 4.864 4.120 0.002 0.000 0.356 121 V C 1.538 177.579 176.094 -0.088 0.000 1.283 121 V CA 0.743 63.044 62.300 0.001 0.000 1.247 121 V CB 0.064 31.936 31.823 0.082 0.000 1.408 121 V HN 0.672 nan 8.190 nan 0.000 0.620 122 G N 2.172 110.786 108.800 -0.309 0.000 2.404 122 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 122 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 122 G C 1.653 176.334 174.900 -0.365 0.000 1.189 122 G CA 1.432 46.058 45.100 -0.789 0.000 0.789 122 G HN 0.835 nan 8.290 nan 0.000 0.533 123 S N 0.718 116.308 115.700 -0.183 0.000 2.383 123 S HA -0.147 4.324 4.470 0.002 0.000 0.229 123 S C 2.340 176.981 174.600 0.069 0.000 1.030 123 S CA 1.371 59.575 58.200 0.007 0.000 1.002 123 S CB -0.311 62.904 63.200 0.026 0.000 0.829 123 S HN 0.280 nan 8.310 nan 0.000 0.467 124 I N 0.706 121.322 120.570 0.076 0.000 2.315 124 I HA 0.041 4.213 4.170 0.002 0.000 0.248 124 I C 2.009 178.200 176.117 0.125 0.000 1.117 124 I CA 0.902 62.257 61.300 0.091 0.000 1.404 124 I CB -0.545 37.507 38.000 0.087 0.000 1.071 124 I HN 0.302 nan 8.210 nan 0.000 0.419 125 F N 1.583 121.530 119.950 -0.005 0.000 2.134 125 F HA -0.246 4.282 4.527 0.002 0.000 0.299 125 F C 2.144 177.971 175.800 0.046 0.000 1.097 125 F CA 2.013 60.023 58.000 0.017 0.000 1.264 125 F CB -0.484 38.512 39.000 -0.006 0.000 1.001 125 F HN 0.160 nan 8.300 nan 0.000 0.479 126 D N 0.079 120.666 120.400 0.312 0.000 2.144 126 D HA -0.152 4.489 4.640 0.002 0.000 0.199 126 D C 2.391 178.736 176.300 0.075 0.000 0.984 126 D CA 1.126 55.255 54.000 0.214 0.000 0.834 126 D CB -0.372 40.559 40.800 0.218 0.000 0.955 126 D HN 0.378 nan 8.370 nan 0.000 0.465 127 R N 0.459 120.992 120.500 0.054 0.000 2.075 127 R HA -0.049 4.293 4.340 0.002 0.000 0.232 127 R C 2.469 178.756 176.300 -0.022 0.000 1.126 127 R CA 0.557 56.666 56.100 0.016 0.000 0.963 127 R CB -0.427 29.884 30.300 0.018 0.000 0.858 127 R HN 0.081 nan 8.270 nan 0.000 0.435 128 V N 1.751 121.638 119.914 -0.045 0.000 2.332 128 V HA -0.251 3.871 4.120 0.002 0.000 0.248 128 V C 2.344 178.373 176.094 -0.109 0.000 1.055 128 V CA 1.698 63.954 62.300 -0.073 0.000 1.038 128 V CB -0.424 31.353 31.823 -0.078 0.000 0.651 128 V HN 0.281 nan 8.190 nan 0.000 0.450 129 L N 0.163 121.294 121.223 -0.154 0.000 2.044 129 L HA -0.128 4.213 4.340 0.002 0.000 0.205 129 L C 2.784 179.623 176.870 -0.051 0.000 1.075 129 L CA 2.121 56.887 54.840 -0.124 0.000 0.747 129 L CB -0.925 41.066 42.059 -0.114 0.000 0.903 129 L HN 0.565 nan 8.230 nan 0.000 0.435 130 T N -3.768 110.771 114.554 -0.024 0.000 2.937 130 T HA -0.076 4.275 4.350 0.002 0.000 0.260 130 T C 1.584 176.273 174.700 -0.019 0.000 1.051 130 T CA 0.746 62.840 62.100 -0.010 0.000 1.141 130 T CB -0.122 68.752 68.868 0.010 0.000 0.879 130 T HN 0.298 nan 8.240 nan 0.000 0.459 131 E N 0.477 120.662 120.200 -0.025 0.000 2.250 131 E HA 0.257 4.609 4.350 0.002 0.000 0.192 131 E C 1.826 178.400 176.600 -0.043 0.000 0.986 131 E CA 0.397 56.778 56.400 -0.031 0.000 0.849 131 E CB 0.125 29.806 29.700 -0.031 0.000 0.797 131 E HN 0.463 nan 8.360 nan 0.000 0.482 132 L N -0.873 120.320 121.223 -0.049 0.000 2.675 132 L HA 0.067 4.409 4.340 0.002 0.000 0.178 132 L C 2.178 179.019 176.870 -0.048 0.000 1.135 132 L CA 0.099 54.905 54.840 -0.056 0.000 0.855 132 L CB -0.279 41.736 42.059 -0.074 0.000 1.235 132 L HN -0.070 nan 8.230 nan 0.000 0.499 133 V N 0.712 120.595 119.914 -0.052 0.000 2.255 133 V HA -0.279 3.843 4.120 0.002 0.000 0.247 133 V C 2.766 178.834 176.094 -0.043 0.000 1.051 133 V CA 2.421 64.690 62.300 -0.050 0.000 1.018 133 V CB -0.763 31.023 31.823 -0.061 0.000 0.641 133 V HN 0.618 nan 8.190 nan 0.000 0.445 134 S N -0.114 115.565 115.700 -0.035 0.000 2.399 134 S HA -0.192 4.279 4.470 0.002 0.000 0.231 134 S C 1.877 176.461 174.600 -0.026 0.000 1.022 134 S CA 1.052 59.237 58.200 -0.025 0.000 0.983 134 S CB -0.378 62.813 63.200 -0.014 0.000 0.803 134 S HN 0.546 nan 8.310 nan 0.000 0.480 135 K N 1.094 121.477 120.400 -0.029 0.000 2.103 135 K HA 0.168 4.490 4.320 0.002 0.000 0.204 135 K C 2.169 178.752 176.600 -0.029 0.000 1.052 135 K CA 1.011 57.281 56.287 -0.029 0.000 0.945 135 K CB -0.457 32.023 32.500 -0.033 0.000 0.722 135 K HN 0.474 nan 8.250 nan 0.000 0.443 136 M N 0.751 120.335 119.600 -0.027 0.000 2.175 136 M HA -0.139 4.342 4.480 0.002 0.000 0.264 136 M C 2.150 178.432 176.300 -0.031 0.000 1.063 136 M CA 1.555 56.845 55.300 -0.017 0.000 1.119 136 M CB -0.165 32.430 32.600 -0.008 0.000 1.377 136 M HN 0.031 nan 8.290 nan 0.000 0.415 137 K N 0.270 120.645 120.400 -0.041 0.000 2.025 137 K HA -0.150 4.171 4.320 0.002 0.000 0.207 137 K C 1.511 178.097 176.600 -0.023 0.000 1.049 137 K CA 1.553 57.817 56.287 -0.038 0.000 0.933 137 K CB -0.093 32.387 32.500 -0.034 0.000 0.714 137 K HN 0.166 nan 8.250 nan 0.000 0.438 138 D N 0.781 121.168 120.400 -0.022 0.000 2.103 138 D HA -0.213 4.429 4.640 0.002 0.000 0.190 138 D C 1.730 178.016 176.300 -0.022 0.000 0.997 138 D CA 1.755 55.744 54.000 -0.018 0.000 0.833 138 D CB -0.084 40.704 40.800 -0.019 0.000 0.961 138 D HN 0.310 nan 8.370 nan 0.000 0.447 139 M N -0.666 118.914 119.600 -0.033 0.000 2.618 139 M HA 0.094 4.575 4.480 0.002 0.000 0.240 139 M C -0.387 175.876 176.300 -0.061 0.000 1.123 139 M CA 0.603 55.869 55.300 -0.056 0.000 1.060 139 M CB 0.188 32.744 32.600 -0.072 0.000 1.535 139 M HN -0.116 nan 8.290 nan 0.000 0.507 140 Q N 1.494 121.280 119.800 -0.022 0.000 2.468 140 Q HA -0.169 4.172 4.340 0.002 0.000 0.289 140 Q C -0.055 175.968 176.000 0.039 0.000 1.299 140 Q CA 0.864 56.674 55.803 0.011 0.000 0.838 140 Q CB -2.022 26.740 28.738 0.040 0.000 1.195 140 Q HN 0.829 nan 8.270 nan 0.000 0.456 141 M N 2.069 121.692 119.600 0.038 0.000 2.290 141 M HA -0.015 4.467 4.480 0.002 0.000 0.356 141 M C 0.451 176.893 176.300 0.236 0.000 1.448 141 M CA 0.817 56.174 55.300 0.095 0.000 0.993 141 M CB 0.370 33.031 32.600 0.102 0.000 1.934 141 M HN 0.251 nan 8.290 nan 0.000 0.461 142 D N 3.863 124.399 120.400 0.226 0.000 2.478 142 D HA 0.244 4.885 4.640 0.002 0.000 0.263 142 D C 0.238 176.587 176.300 0.082 0.000 1.153 142 D CA -0.522 53.631 54.000 0.255 0.000 1.038 142 D CB 0.795 41.773 40.800 0.297 0.000 1.120 142 D HN 0.640 nan 8.370 nan 0.000 0.564 143 K N -0.665 119.752 120.400 0.027 0.000 2.217 143 K HA -0.018 4.304 4.320 0.002 0.000 0.202 143 K C 1.906 178.426 176.600 -0.133 0.000 1.051 143 K CA 0.670 56.866 56.287 -0.151 0.000 0.952 143 K CB 0.020 32.495 32.500 -0.041 0.000 0.736 143 K HN 0.326 nan 8.250 nan 0.000 0.453 144 S N 0.974 116.605 115.700 -0.114 0.000 2.368 144 S HA -0.121 4.350 4.470 0.002 0.000 0.224 144 S C 1.463 175.939 174.600 -0.206 0.000 1.029 144 S CA 1.139 59.190 58.200 -0.248 0.000 0.988 144 S CB -0.106 62.743 63.200 -0.585 0.000 0.838 144 S HN 0.357 nan 8.310 nan 0.000 0.462 145 E N 0.867 121.016 120.200 -0.084 0.000 2.077 145 E HA -0.164 4.187 4.350 0.002 0.000 0.193 145 E C 2.127 178.710 176.600 -0.027 0.000 0.989 145 E CA 1.066 57.480 56.400 0.022 0.000 0.800 145 E CB -0.299 29.476 29.700 0.124 0.000 0.746 145 E HN 0.304 nan 8.360 nan 0.000 0.452 146 L N 0.943 122.096 121.223 -0.117 0.000 2.017 146 L HA -0.065 4.276 4.340 0.002 0.000 0.208 146 L C 2.272 179.073 176.870 -0.116 0.000 1.073 146 L CA 2.281 57.009 54.840 -0.187 0.000 0.745 146 L CB -0.824 40.956 42.059 -0.466 0.000 0.894 146 L HN 0.100 nan 8.230 nan 0.000 0.432 147 G N -1.205 107.550 108.800 -0.076 0.000 2.440 147 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 147 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 147 G C 1.552 176.519 174.900 0.112 0.000 1.154 147 G CA 1.052 46.191 45.100 0.066 0.000 0.767 147 G HN 0.554 nan 8.290 nan 0.000 0.552 148 C N 0.096 119.424 119.300 0.048 0.000 2.453 148 C HA 0.116 4.577 4.460 0.002 0.000 0.277 148 C C 2.913 177.967 174.990 0.107 0.000 1.262 148 C CA 0.457 59.528 59.018 0.088 0.000 1.718 148 C CB -1.060 26.732 27.740 0.085 0.000 2.031 148 C HN 0.433 nan 8.230 nan 0.000 0.480 149 L N 0.359 121.619 121.223 0.062 0.000 2.017 149 L HA -0.170 4.172 4.340 0.002 0.000 0.208 149 L C 2.949 179.828 176.870 0.015 0.000 1.073 149 L CA 1.514 56.376 54.840 0.036 0.000 0.745 149 L CB -0.712 41.340 42.059 -0.012 0.000 0.894 149 L HN 0.354 nan 8.230 nan 0.000 0.432 150 R N -0.039 120.453 120.500 -0.013 0.000 2.105 150 R HA -0.171 4.170 4.340 0.002 0.000 0.239 150 R C 2.318 178.716 176.300 0.164 0.000 1.135 150 R CA 1.485 57.559 56.100 -0.043 0.000 0.967 150 R CB -0.537 29.613 30.300 -0.250 0.000 0.861 150 R HN 0.385 nan 8.270 nan 0.000 0.442 151 A N 1.116 124.070 122.820 0.224 0.000 1.929 151 A HA -0.081 4.240 4.320 0.002 0.000 0.216 151 A C 2.168 179.754 177.584 0.003 0.000 1.176 151 A CA 0.897 52.956 52.037 0.036 0.000 0.628 151 A CB -0.340 18.678 19.000 0.031 0.000 0.816 151 A HN 0.154 nan 8.150 nan 0.000 0.444 152 I N -0.489 120.159 120.570 0.130 0.000 2.226 152 I HA -0.216 3.955 4.170 0.002 0.000 0.245 152 I C 2.350 178.533 176.117 0.111 0.000 1.100 152 I CA 1.084 62.494 61.300 0.184 0.000 1.374 152 I CB -0.295 37.819 38.000 0.190 0.000 1.057 152 I HN 0.150 nan 8.210 nan 0.000 0.413 153 V N 0.717 120.655 119.914 0.040 0.000 2.287 153 V HA -0.301 3.820 4.120 0.002 0.000 0.248 153 V C 2.426 178.517 176.094 -0.005 0.000 1.053 153 V CA 1.794 64.095 62.300 0.003 0.000 1.027 153 V CB -0.588 31.201 31.823 -0.056 0.000 0.646 153 V HN 0.347 nan 8.190 nan 0.000 0.447 154 L N -0.288 120.895 121.223 -0.066 0.000 1.978 154 L HA -0.152 4.189 4.340 0.002 0.000 0.218 154 L C 1.195 177.994 176.870 -0.118 0.000 1.075 154 L CA 1.946 56.679 54.840 -0.177 0.000 0.767 154 L CB -0.612 41.193 42.059 -0.424 0.000 0.890 154 L HN 0.291 nan 8.230 nan 0.000 0.434 155 F N 0.920 120.935 119.950 0.109 0.000 2.678 155 F HA 0.208 4.736 4.527 0.002 0.000 0.358 155 F C 0.550 176.407 175.800 0.095 0.000 1.256 155 F CA -0.665 57.402 58.000 0.113 0.000 1.278 155 F CB -1.528 37.529 39.000 0.095 0.000 1.681 155 F HN 0.121 nan 8.300 nan 0.000 0.661 156 N N 3.382 122.220 118.700 0.230 0.000 2.437 156 N HA 0.243 4.984 4.740 0.002 0.000 0.243 156 N C -1.998 173.598 175.510 0.143 0.000 1.041 156 N CA -2.376 50.767 53.050 0.156 0.000 0.940 156 N CB 1.229 39.780 38.487 0.106 0.000 1.133 156 N HN -0.009 nan 8.380 nan 0.000 0.506 157 P HA 0.121 nan 4.420 nan 0.000 0.245 157 P C -0.182 177.160 177.300 0.071 0.000 1.206 157 P CA 0.555 63.712 63.100 0.095 0.000 0.781 157 P CB 0.494 32.244 31.700 0.084 0.000 0.994 158 D N -0.287 120.154 120.400 0.068 0.000 2.328 158 D HA 0.133 4.774 4.640 0.002 0.000 0.221 158 D C 0.704 177.035 176.300 0.052 0.000 1.072 158 D CA 0.089 54.120 54.000 0.052 0.000 0.850 158 D CB 0.041 40.868 40.800 0.045 0.000 0.922 158 D HN 0.081 nan 8.370 nan 0.000 0.516 159 A N 1.374 124.233 122.820 0.064 0.000 2.450 159 A HA 0.082 4.403 4.320 0.002 0.000 0.255 159 A C 0.678 178.293 177.584 0.053 0.000 1.096 159 A CA -0.309 51.766 52.037 0.064 0.000 0.778 159 A CB 0.309 19.359 19.000 0.084 0.000 1.031 159 A HN 0.029 nan 8.150 nan 0.000 0.494 160 K N 2.095 122.522 120.400 0.045 0.000 2.416 160 K HA 0.336 4.657 4.320 0.002 0.000 0.283 160 K C 0.972 177.594 176.600 0.036 0.000 1.037 160 K CA 0.904 57.213 56.287 0.037 0.000 0.995 160 K CB -0.095 32.424 32.500 0.032 0.000 0.938 160 K HN 1.617 nan 8.250 nan 0.000 0.475 161 G N 3.358 112.176 108.800 0.031 0.000 2.179 161 G HA2 -0.220 3.742 3.960 0.002 0.000 0.220 161 G HA3 -0.220 3.742 3.960 0.002 0.000 0.220 161 G C 0.045 174.960 174.900 0.026 0.000 0.990 161 G CA -0.116 45.000 45.100 0.026 0.000 0.646 161 G HN 0.557 nan 8.290 nan 0.000 0.517 162 L N 1.400 122.643 121.223 0.033 0.000 2.490 162 L HA 0.298 4.639 4.340 0.002 0.000 0.274 162 L C 1.697 178.579 176.870 0.020 0.000 1.201 162 L CA 0.437 55.296 54.840 0.032 0.000 0.869 162 L CB 1.126 43.212 42.059 0.045 0.000 1.123 162 L HN 0.137 nan 8.230 nan 0.000 0.484 163 S N 0.993 116.700 115.700 0.012 0.000 2.486 163 S HA 0.017 4.488 4.470 0.002 0.000 0.220 163 S C 0.703 175.303 174.600 -0.001 0.000 1.011 163 S CA 0.278 58.480 58.200 0.003 0.000 0.921 163 S CB -0.043 63.155 63.200 -0.003 0.000 0.785 163 S HN 0.660 nan 8.310 nan 0.000 0.517 164 N N 1.123 119.822 118.700 -0.000 0.000 2.733 164 N HA 0.247 4.989 4.740 0.002 0.000 0.271 164 N C -2.495 173.014 175.510 -0.001 0.000 1.720 164 N CA -1.737 51.308 53.050 -0.007 0.000 0.803 164 N CB 1.105 39.580 38.487 -0.020 0.000 1.208 164 N HN 0.011 nan 8.380 nan 0.000 0.498 165 P HA 0.023 nan 4.420 nan 0.000 0.226 165 P C 0.693 178.001 177.300 0.013 0.000 1.153 165 P CA 0.669 63.783 63.100 0.023 0.000 0.777 165 P CB 0.488 32.204 31.700 0.026 0.000 0.794 166 S N 0.137 115.835 115.700 -0.003 0.000 2.446 166 S HA -0.074 4.397 4.470 0.002 0.000 0.225 166 S C 1.967 176.542 174.600 -0.042 0.000 1.016 166 S CA 0.573 58.763 58.200 -0.016 0.000 0.943 166 S CB -0.442 62.748 63.200 -0.017 0.000 0.786 166 S HN 0.331 nan 8.310 nan 0.000 0.508 167 E N 1.323 121.492 120.200 -0.051 0.000 2.072 167 E HA -0.090 4.262 4.350 0.002 0.000 0.190 167 E C 1.786 178.314 176.600 -0.120 0.000 0.982 167 E CA 0.874 57.219 56.400 -0.091 0.000 0.803 167 E CB -0.008 29.642 29.700 -0.083 0.000 0.755 167 E HN 0.252 nan 8.360 nan 0.000 0.453 168 V N 1.594 121.474 119.914 -0.057 0.000 2.392 168 V HA -0.246 3.876 4.120 0.002 0.000 0.249 168 V C 2.382 178.456 176.094 -0.034 0.000 1.059 168 V CA 2.215 64.504 62.300 -0.019 0.000 1.051 168 V CB -0.517 31.368 31.823 0.102 0.000 0.658 168 V HN 0.376 nan 8.190 nan 0.000 0.455 169 E N -0.211 119.978 120.200 -0.020 0.000 2.107 169 E HA -0.176 4.175 4.350 0.002 0.000 0.191 169 E C 2.248 178.804 176.600 -0.074 0.000 0.982 169 E CA 1.494 57.893 56.400 -0.001 0.000 0.809 169 E CB -0.044 29.669 29.700 0.022 0.000 0.756 169 E HN 0.578 nan 8.360 nan 0.000 0.459 170 T N 1.687 116.169 114.554 -0.121 0.000 2.684 170 T HA -0.153 4.199 4.350 0.002 0.000 0.267 170 T C 1.895 176.437 174.700 -0.264 0.000 1.036 170 T CA 1.243 63.239 62.100 -0.174 0.000 1.148 170 T CB -0.189 68.580 68.868 -0.166 0.000 0.863 170 T HN 0.148 nan 8.240 nan 0.000 0.436 171 L N 0.513 121.516 121.223 -0.366 0.000 1.994 171 L HA -0.110 4.231 4.340 0.002 0.000 0.208 171 L C 2.838 179.449 176.870 -0.432 0.000 1.071 171 L CA 1.568 56.044 54.840 -0.606 0.000 0.745 171 L CB -0.565 40.756 42.059 -1.229 0.000 0.892 171 L HN 0.195 nan 8.230 nan 0.000 0.431 172 R N 0.590 120.966 120.500 -0.207 0.000 2.119 172 R HA -0.255 4.086 4.340 0.002 0.000 0.246 172 R C 2.291 178.489 176.300 -0.170 0.000 1.146 172 R CA 2.333 58.480 56.100 0.079 0.000 0.962 172 R CB -0.293 30.129 30.300 0.202 0.000 0.863 172 R HN 0.443 nan 8.270 nan 0.000 0.442 173 E N 1.335 121.286 120.200 -0.416 0.000 2.150 173 E HA -0.160 4.191 4.350 0.002 0.000 0.193 173 E C 1.841 178.016 176.600 -0.709 0.000 0.985 173 E CA 1.456 57.250 56.400 -1.010 0.000 0.814 173 E CB -0.365 28.991 29.700 -0.572 0.000 0.752 173 E HN 0.604 nan 8.360 nan 0.000 0.466 174 K N 0.038 120.222 120.400 -0.361 0.000 2.097 174 K HA -0.040 4.282 4.320 0.002 0.000 0.205 174 K C 2.334 178.866 176.600 -0.113 0.000 1.050 174 K CA 1.211 57.372 56.287 -0.210 0.000 0.938 174 K CB -0.160 32.241 32.500 -0.166 0.000 0.718 174 K HN 0.293 nan 8.250 nan 0.000 0.442 175 V N 1.370 121.252 119.914 -0.053 0.000 2.295 175 V HA -0.277 3.845 4.120 0.002 0.000 0.246 175 V C 2.248 178.431 176.094 0.149 0.000 1.049 175 V CA 1.855 64.211 62.300 0.093 0.000 1.024 175 V CB -0.796 31.163 31.823 0.228 0.000 0.648 175 V HN 0.381 nan 8.190 nan 0.000 0.447 176 Y N 0.602 121.002 120.300 0.167 0.000 2.439 176 Y HA 0.213 4.764 4.550 0.002 0.000 0.292 176 Y C 2.289 178.242 175.900 0.089 0.000 1.130 176 Y CA 0.868 59.115 58.100 0.245 0.000 1.254 176 Y CB -0.667 38.009 38.460 0.360 0.000 1.000 176 Y HN 0.078 nan 8.280 nan 0.000 0.554 177 A N 0.850 123.719 122.820 0.082 0.000 1.897 177 A HA -0.112 4.210 4.320 0.002 0.000 0.215 177 A C 2.199 179.770 177.584 -0.022 0.000 1.181 177 A CA 1.941 53.980 52.037 0.003 0.000 0.620 177 A CB -1.256 17.713 19.000 -0.051 0.000 0.821 177 A HN 0.497 nan 8.150 nan 0.000 0.443 178 T N -0.030 114.533 114.554 0.015 0.000 2.777 178 T HA -0.097 4.254 4.350 0.002 0.000 0.266 178 T C 1.829 176.577 174.700 0.080 0.000 1.040 178 T CA 1.524 63.647 62.100 0.039 0.000 1.141 178 T CB -0.288 68.604 68.868 0.041 0.000 0.868 178 T HN 0.336 nan 8.240 nan 0.000 0.444 179 L N 1.245 122.537 121.223 0.114 0.000 2.109 179 L HA 0.093 4.434 4.340 0.002 0.000 0.207 179 L C 2.346 179.275 176.870 0.098 0.000 1.086 179 L CA 1.804 56.759 54.840 0.191 0.000 0.760 179 L CB -0.495 41.750 42.059 0.311 0.000 0.910 179 L HN 0.237 nan 8.230 nan 0.000 0.437 180 E N -0.580 119.450 120.200 -0.283 0.000 2.106 180 E HA -0.197 4.154 4.350 0.002 0.000 0.192 180 E C 2.050 178.522 176.600 -0.214 0.000 0.984 180 E CA 0.992 56.999 56.400 -0.654 0.000 0.806 180 E CB -0.095 28.880 29.700 -1.208 0.000 0.750 180 E HN 0.624 nan 8.360 nan 0.000 0.458 181 A N 0.198 122.963 122.820 -0.092 0.000 1.929 181 A HA -0.164 4.158 4.320 0.002 0.000 0.216 181 A C 1.995 179.605 177.584 0.044 0.000 1.176 181 A CA 1.212 53.236 52.037 -0.022 0.000 0.628 181 A CB -0.813 18.186 19.000 -0.002 0.000 0.816 181 A HN 0.573 nan 8.150 nan 0.000 0.444 182 Y N 0.942 121.239 120.300 -0.005 0.000 2.145 182 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 182 Y C 2.594 178.541 175.900 0.077 0.000 1.145 182 Y CA 2.327 60.447 58.100 0.034 0.000 1.148 182 Y CB -0.651 37.845 38.460 0.060 0.000 0.981 182 Y HN 0.274 nan 8.280 nan 0.000 0.507 183 T N 0.749 115.381 114.554 0.130 0.000 2.699 183 T HA -0.233 4.118 4.350 0.002 0.000 0.268 183 T C 1.691 176.426 174.700 0.059 0.000 1.036 183 T CA 2.239 64.431 62.100 0.154 0.000 1.147 183 T CB -0.196 68.807 68.868 0.225 0.000 0.862 183 T HN 0.362 nan 8.240 nan 0.000 0.446 184 K N 0.365 120.763 120.400 -0.005 0.000 2.116 184 K HA 0.026 4.347 4.320 0.002 0.000 0.203 184 K C 2.611 179.169 176.600 -0.069 0.000 1.052 184 K CA 0.781 57.057 56.287 -0.018 0.000 0.952 184 K CB -0.060 32.425 32.500 -0.024 0.000 0.729 184 K HN 0.339 nan 8.250 nan 0.000 0.446 185 Q N 0.881 120.607 119.800 -0.122 0.000 1.993 185 Q HA -0.092 4.250 4.340 0.002 0.000 0.202 185 Q C 1.807 177.641 176.000 -0.276 0.000 0.984 185 Q CA 1.521 57.223 55.803 -0.168 0.000 0.837 185 Q CB 0.140 28.784 28.738 -0.157 0.000 0.902 185 Q HN 0.096 nan 8.270 nan 0.000 0.423 186 K N -0.757 119.352 120.400 -0.485 0.000 2.418 186 K HA -0.036 4.285 4.320 0.002 0.000 0.195 186 K C -0.265 175.788 176.600 -0.912 0.000 1.035 186 K CA 0.491 56.334 56.287 -0.740 0.000 1.003 186 K CB 0.516 32.364 32.500 -1.088 0.000 0.793 186 K HN 0.205 nan 8.250 nan 0.000 0.494 187 Y N -0.314 119.899 120.300 -0.146 0.000 2.555 187 Y HA 0.190 4.741 4.550 0.002 0.000 0.317 187 Y C -1.984 173.891 175.900 -0.042 0.000 0.928 187 Y CA -2.034 56.024 58.100 -0.069 0.000 1.116 187 Y CB 0.845 39.282 38.460 -0.037 0.000 1.169 187 Y HN 0.017 nan 8.280 nan 0.000 0.627 188 P HA -0.266 nan 4.420 nan 0.000 0.217 188 P C 1.235 178.559 177.300 0.040 0.000 1.148 188 P CA 1.826 64.935 63.100 0.016 0.000 0.834 188 P CB 0.413 32.102 31.700 -0.017 0.000 0.783 189 E N 0.618 120.852 120.200 0.057 0.000 2.274 189 E HA -0.160 4.191 4.350 0.002 0.000 0.194 189 E C 0.507 177.144 176.600 0.060 0.000 0.996 189 E CA 0.803 57.235 56.400 0.054 0.000 0.840 189 E CB -0.690 29.044 29.700 0.056 0.000 0.772 189 E HN 0.407 nan 8.360 nan 0.000 0.491 190 Q N 1.543 121.395 119.800 0.087 0.000 2.509 190 Q HA 0.225 4.566 4.340 0.002 0.000 0.236 190 Q C -2.006 174.035 176.000 0.069 0.000 1.073 190 Q CA -1.808 54.035 55.803 0.067 0.000 0.867 190 Q CB 1.628 30.398 28.738 0.054 0.000 1.181 190 Q HN 0.066 nan 8.270 nan 0.000 0.526 191 P HA -0.064 nan 4.420 nan 0.000 0.220 191 P C 0.931 178.274 177.300 0.072 0.000 1.152 191 P CA 0.706 63.841 63.100 0.059 0.000 0.812 191 P CB 0.348 32.073 31.700 0.042 0.000 0.792 192 G N -0.510 108.322 108.800 0.054 0.000 3.383 192 G HA2 -0.016 3.945 3.960 0.002 0.000 0.251 192 G HA3 -0.016 3.945 3.960 0.002 0.000 0.251 192 G C 1.405 176.332 174.900 0.044 0.000 1.203 192 G CA -0.273 44.856 45.100 0.049 0.000 0.852 192 G HN 0.139 nan 8.290 nan 0.000 0.531 193 R N -0.527 120.013 120.500 0.066 0.000 2.066 193 R HA -0.049 4.292 4.340 0.002 0.000 0.232 193 R C 1.992 178.356 176.300 0.105 0.000 1.131 193 R CA 0.902 57.028 56.100 0.043 0.000 0.955 193 R CB -0.306 30.000 30.300 0.011 0.000 0.851 193 R HN 0.326 nan 8.270 nan 0.000 0.432 194 F N 1.307 121.266 119.950 0.016 0.000 2.065 194 F HA -0.229 4.300 4.527 0.002 0.000 0.298 194 F C 2.094 177.895 175.800 0.002 0.000 1.112 194 F CA 1.711 59.728 58.000 0.029 0.000 1.212 194 F CB -0.859 38.168 39.000 0.045 0.000 0.975 194 F HN 0.101 nan 8.300 nan 0.000 0.476 195 A N -0.047 122.676 122.820 -0.162 0.000 1.908 195 A HA -0.270 4.051 4.320 0.002 0.000 0.218 195 A C 2.341 179.801 177.584 -0.206 0.000 1.181 195 A CA 1.989 53.860 52.037 -0.276 0.000 0.627 195 A CB -0.950 17.978 19.000 -0.120 0.000 0.818 195 A HN 0.511 nan 8.150 nan 0.000 0.445 196 K N -0.470 119.864 120.400 -0.111 0.000 2.063 196 K HA -0.114 4.207 4.320 0.002 0.000 0.208 196 K C 1.878 178.420 176.600 -0.097 0.000 1.048 196 K CA 1.501 57.736 56.287 -0.086 0.000 0.928 196 K CB -0.319 32.149 32.500 -0.054 0.000 0.713 196 K HN 0.481 nan 8.250 nan 0.000 0.442 197 L N 0.770 121.935 121.223 -0.097 0.000 1.994 197 L HA -0.204 4.138 4.340 0.002 0.000 0.208 197 L C 2.311 179.106 176.870 -0.125 0.000 1.071 197 L CA 1.172 55.965 54.840 -0.079 0.000 0.745 197 L CB -0.377 41.674 42.059 -0.012 0.000 0.892 197 L HN 0.222 nan 8.230 nan 0.000 0.431 198 L N -0.644 120.440 121.223 -0.232 0.000 2.191 198 L HA -0.209 4.132 4.340 0.002 0.000 0.212 198 L C 2.188 178.954 176.870 -0.173 0.000 1.103 198 L CA 0.945 55.639 54.840 -0.242 0.000 0.769 198 L CB -0.440 41.367 42.059 -0.420 0.000 0.908 198 L HN 0.318 nan 8.230 nan 0.000 0.438 199 L N -0.498 120.631 121.223 -0.158 0.000 2.610 199 L HA -0.021 4.320 4.340 0.002 0.000 0.232 199 L C 2.259 179.077 176.870 -0.087 0.000 1.149 199 L CA -0.006 54.766 54.840 -0.114 0.000 0.872 199 L CB -0.293 41.705 42.059 -0.102 0.000 0.992 199 L HN 0.210 nan 8.230 nan 0.000 0.447 200 R N -0.219 120.229 120.500 -0.087 0.000 2.246 200 R HA 0.119 4.461 4.340 0.002 0.000 0.199 200 R C 1.990 178.244 176.300 -0.077 0.000 0.984 200 R CA 0.484 56.539 56.100 -0.074 0.000 1.015 200 R CB -0.117 30.141 30.300 -0.069 0.000 0.930 200 R HN 0.379 nan 8.270 nan 0.000 0.475 201 L N 0.701 121.876 121.223 -0.081 0.000 2.093 201 L HA -0.073 4.269 4.340 0.002 0.000 0.208 201 L C -0.643 176.186 176.870 -0.068 0.000 1.085 201 L CA 1.198 55.993 54.840 -0.075 0.000 0.755 201 L CB -1.475 40.544 42.059 -0.067 0.000 0.904 201 L HN 0.053 nan 8.230 nan 0.000 0.435 202 P HA -0.175 nan 4.420 nan 0.000 0.215 202 P C 1.540 178.807 177.300 -0.054 0.000 1.153 202 P CA 1.751 64.819 63.100 -0.053 0.000 0.853 202 P CB 0.015 31.685 31.700 -0.049 0.000 0.788 203 A N -0.652 122.134 122.820 -0.057 0.000 1.902 203 A HA -0.184 4.137 4.320 0.002 0.000 0.217 203 A C 2.156 179.697 177.584 -0.072 0.000 1.181 203 A CA 1.489 53.492 52.037 -0.057 0.000 0.623 203 A CB -1.675 17.293 19.000 -0.054 0.000 0.818 203 A HN 0.152 nan 8.150 nan 0.000 0.443 204 L N -0.310 120.860 121.223 -0.088 0.000 2.046 204 L HA -0.132 4.209 4.340 0.002 0.000 0.208 204 L C 2.425 179.228 176.870 -0.112 0.000 1.077 204 L CA 2.431 57.202 54.840 -0.116 0.000 0.747 204 L CB -0.596 41.384 42.059 -0.131 0.000 0.896 204 L HN 0.430 nan 8.230 nan 0.000 0.432 205 R N -0.245 120.203 120.500 -0.087 0.000 2.083 205 R HA -0.161 4.180 4.340 0.002 0.000 0.237 205 R C 2.575 178.834 176.300 -0.069 0.000 1.137 205 R CA 2.122 58.178 56.100 -0.074 0.000 0.951 205 R CB -0.934 29.335 30.300 -0.052 0.000 0.851 205 R HN 0.649 nan 8.270 nan 0.000 0.434 206 S N -0.504 115.161 115.700 -0.059 0.000 2.387 206 S HA -0.036 4.435 4.470 0.002 0.000 0.226 206 S C 2.129 176.694 174.600 -0.058 0.000 1.026 206 S CA 1.095 59.266 58.200 -0.049 0.000 0.972 206 S CB -0.399 62.780 63.200 -0.035 0.000 0.814 206 S HN 0.392 nan 8.310 nan 0.000 0.477 207 I N 2.219 122.748 120.570 -0.068 0.000 2.361 207 I HA -0.035 4.136 4.170 0.002 0.000 0.251 207 I C 2.856 178.911 176.117 -0.104 0.000 1.133 207 I CA 1.017 62.273 61.300 -0.074 0.000 1.413 207 I CB -0.946 37.011 38.000 -0.072 0.000 1.073 207 I HN 0.501 nan 8.210 nan 0.000 0.424 208 G N 1.293 110.018 108.800 -0.126 0.000 2.440 208 G HA2 -0.202 3.760 3.960 0.002 0.000 0.218 208 G HA3 -0.202 3.760 3.960 0.002 0.000 0.218 208 G C 1.697 176.518 174.900 -0.131 0.000 1.154 208 G CA 0.564 45.570 45.100 -0.157 0.000 0.767 208 G HN 0.271 nan 8.290 nan 0.000 0.552 209 L N -0.282 120.884 121.223 -0.095 0.000 2.046 209 L HA -0.049 4.292 4.340 0.002 0.000 0.208 209 L C 2.938 179.746 176.870 -0.103 0.000 1.077 209 L CA 1.379 56.175 54.840 -0.074 0.000 0.747 209 L CB -0.262 41.771 42.059 -0.043 0.000 0.896 209 L HN 0.095 nan 8.230 nan 0.000 0.432 210 K N -0.738 119.591 120.400 -0.119 0.000 2.097 210 K HA -0.119 4.202 4.320 0.002 0.000 0.206 210 K C 2.112 178.476 176.600 -0.392 0.000 1.049 210 K CA 1.345 57.512 56.287 -0.200 0.000 0.933 210 K CB -0.522 31.916 32.500 -0.104 0.000 0.717 210 K HN 0.295 nan 8.250 nan 0.000 0.442 211 C N 0.184 119.343 119.300 -0.236 0.000 2.489 211 C HA 0.014 4.476 4.460 0.002 0.000 0.279 211 C C 2.421 177.302 174.990 -0.181 0.000 1.266 211 C CA 0.123 59.023 59.018 -0.197 0.000 1.707 211 C CB -0.807 26.869 27.740 -0.106 0.000 2.059 211 C HN 0.512 nan 8.230 nan 0.000 0.481 212 L N 1.564 122.701 121.223 -0.142 0.000 2.034 212 L HA -0.266 4.075 4.340 0.002 0.000 0.217 212 L C 2.797 179.650 176.870 -0.027 0.000 1.077 212 L CA 2.631 57.438 54.840 -0.056 0.000 0.769 212 L CB -0.511 41.529 42.059 -0.031 0.000 0.890 212 L HN 0.533 nan 8.230 nan 0.000 0.435 213 E N -1.194 118.945 120.200 -0.101 0.000 2.409 213 E HA -0.185 4.166 4.350 0.002 0.000 0.198 213 E C 1.340 178.050 176.600 0.184 0.000 1.024 213 E CA 1.564 57.975 56.400 0.018 0.000 0.861 213 E CB -0.435 29.304 29.700 0.066 0.000 0.788 213 E HN 0.959 nan 8.360 nan 0.000 0.521 214 H N -3.760 115.341 119.070 0.052 0.000 1.791 214 H HA 0.168 4.725 4.556 0.002 0.000 0.134 214 H C 1.374 176.751 175.328 0.082 0.000 1.063 214 H CA -0.008 56.075 56.048 0.058 0.000 0.847 214 H CB -1.010 28.775 29.762 0.038 0.000 0.609 214 H HN 0.268 nan 8.280 nan 0.000 0.298 215 L N 1.364 122.642 121.223 0.090 0.000 2.347 215 L HA -0.145 4.196 4.340 0.002 0.000 0.249 215 L C 1.603 178.605 176.870 0.219 0.000 1.260 215 L CA 1.782 56.703 54.840 0.135 0.000 0.815 215 L CB -0.138 41.980 42.059 0.099 0.000 1.096 215 L HN 0.559 nan 8.230 nan 0.000 0.604 216 F N -1.176 118.779 119.950 0.008 0.000 2.586 216 F HA -0.371 4.157 4.527 0.001 0.000 0.638 216 F C 0.613 176.423 175.800 0.016 0.000 0.493 216 F CA 1.721 59.719 58.000 -0.004 0.000 0.761 216 F CB -1.526 37.487 39.000 0.021 0.000 1.635 216 F HN 0.357 nan 8.300 nan 0.000 0.259 217 F N 0.081 120.127 119.950 0.160 0.000 2.484 217 F HA 0.552 5.080 4.527 0.002 0.000 0.360 217 F C 0.354 176.153 175.800 -0.001 0.000 1.101 217 F CA 0.000 58.046 58.000 0.076 0.000 1.251 217 F CB -0.512 nan 39.000 nan 0.000 1.132 217 F HN 1.086 nan 8.300 nan 0.000 0.570 218 F N -0.057 119.871 119.950 -0.037 0.000 2.919 218 F HA 0.824 5.352 4.527 0.002 0.000 0.330 218 F C -0.520 175.250 175.800 -0.051 0.000 1.136 218 F CA -1.327 56.648 58.000 -0.042 0.000 0.901 218 F CB 0.394 nan 39.000 nan 0.000 1.321 218 F HN 2.253 nan 8.300 nan 0.000 0.449 219 K N 1.817 122.194 120.400 -0.039 0.000 2.301 219 K HA 0.639 4.960 4.320 0.002 0.000 0.365 219 K C -0.765 175.819 176.600 -0.027 0.000 1.459 219 K CA 0.188 56.458 56.287 -0.029 0.000 1.166 219 K CB 0.272 32.749 32.500 -0.038 0.000 1.406 219 K HN 1.796 nan 8.250 nan 0.000 0.475 220 L N 1.770 122.982 121.223 -0.017 0.000 1.946 220 L HA 0.584 4.925 4.340 0.002 0.000 0.213 220 L C 3.030 179.891 176.870 -0.015 0.000 1.149 220 L CA 2.528 57.359 54.840 -0.015 0.000 0.910 220 L CB -0.418 41.636 42.059 -0.009 0.000 0.939 220 L HN 1.720 nan 8.230 nan 0.000 0.501 221 I N -1.389 119.174 120.570 -0.012 0.000 4.286 221 I HA -0.250 3.921 4.170 0.002 0.000 0.080 221 I C 1.417 177.529 176.117 -0.009 0.000 0.549 221 I CA 1.211 62.504 61.300 -0.011 0.000 1.177 221 I CB -2.396 nan 38.000 nan 0.000 1.045 221 I HN 0.465 nan 8.210 nan 0.000 0.171 222 G N 0.618 109.413 108.800 -0.010 0.000 3.392 222 G HA2 0.539 4.500 3.960 0.002 0.000 0.247 222 G HA3 0.539 4.500 3.960 0.002 0.000 0.247 222 G C 0.349 175.246 174.900 -0.006 0.000 1.161 222 G CA 1.630 46.725 45.100 -0.008 0.000 1.739 222 G HN 2.081 nan 8.290 nan 0.000 0.619 223 D N -1.010 119.387 120.400 -0.005 0.000 2.500 223 D HA 0.479 5.120 4.640 0.002 0.000 0.217 223 D C 1.218 177.516 176.300 -0.003 0.000 1.159 223 D CA 0.390 54.388 54.000 -0.003 0.000 0.828 223 D CB -0.594 nan 40.800 nan 0.000 1.039 223 D HN 0.546 nan 8.370 nan 0.000 0.512 224 T N 2.951 117.503 114.554 -0.004 0.000 2.765 224 T HA 0.484 4.835 4.350 0.002 0.000 0.284 224 T C -1.796 172.902 174.700 -0.003 0.000 0.946 224 T CA -0.517 61.581 62.100 -0.003 0.000 1.185 224 T CB -0.237 nan 68.868 nan 0.000 0.887 224 T HN 0.188 nan 8.240 nan 0.000 0.532 225 P HA 0.565 nan 4.420 nan 0.000 0.262 225 P C 0.562 177.861 177.300 -0.001 0.000 1.579 225 P CA -0.583 62.516 63.100 -0.001 0.000 1.111 225 P CB 0.322 32.021 31.700 -0.001 0.000 1.386 226 I N -0.012 120.557 120.570 -0.002 0.000 3.456 226 I HA 0.085 4.256 4.170 0.002 0.000 0.291 226 I C 0.962 177.079 176.117 -0.001 0.000 1.307 226 I CA 0.790 62.089 61.300 -0.001 0.000 1.333 226 I CB -1.814 nan 38.000 nan 0.000 1.032 226 I HN 0.516 nan 8.210 nan 0.000 0.506 227 D N 0.000 120.400 120.400 -0.001 0.000 6.856 227 D HA 0.000 4.641 4.640 0.002 0.000 0.175 227 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 227 D CB 0.000 nan 40.800 nan 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683