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 2bv8_1_P DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQLDALANM IAEGNKRLDI VNRINSNASA DATA SEQUENCE IVSNSARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIVL RYVSYAEIAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IEKMKEASVS DANDSSGTPS DATA SEQUENCE GDCSSLSAEL GTYFDRAASA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.986 124.219 121.223 0.017 0.000 2.386 2 L HA 0.559 4.899 4.340 0.000 0.000 0.271 2 L C -0.835 176.056 176.870 0.035 0.000 0.993 2 L CA -0.853 54.003 54.840 0.027 0.000 0.819 2 L CB 2.173 44.246 42.059 0.023 0.000 1.294 2 L HN 0.759 nan 8.230 nan 0.000 0.414 3 D N 1.508 121.947 120.400 0.065 0.000 2.539 3 D HA 0.393 5.033 4.640 0.000 0.000 0.276 3 D C 0.852 177.181 176.300 0.048 0.000 1.206 3 D CA -0.328 53.721 54.000 0.083 0.000 1.081 3 D CB 0.882 41.785 40.800 0.170 0.000 1.142 3 D HN 0.440 nan 8.370 nan 0.000 0.595 4 A N -0.978 121.819 122.820 -0.039 0.000 1.930 4 A HA -0.038 4.282 4.320 0.000 0.000 0.217 4 A C 1.984 179.433 177.584 -0.225 0.000 1.175 4 A CA 0.959 52.877 52.037 -0.198 0.000 0.627 4 A CB -1.073 17.698 19.000 -0.382 0.000 0.815 4 A HN 0.497 nan 8.150 nan 0.000 0.443 5 F N 0.302 120.261 119.950 0.015 0.000 2.084 5 F HA -0.030 4.497 4.527 0.000 0.000 0.296 5 F C 2.815 178.620 175.800 0.008 0.000 1.111 5 F CA 0.963 58.971 58.000 0.012 0.000 1.224 5 F CB -0.855 38.151 39.000 0.010 0.000 0.991 5 F HN 0.220 nan 8.300 nan 0.000 0.471 6 A N -0.077 122.866 122.820 0.204 0.000 2.024 6 A HA -0.238 4.082 4.320 0.000 0.000 0.220 6 A C 2.234 179.853 177.584 0.058 0.000 1.164 6 A CA 1.870 53.970 52.037 0.105 0.000 0.643 6 A CB -0.812 18.236 19.000 0.080 0.000 0.806 6 A HN 0.401 nan 8.150 nan 0.000 0.451 7 K N -0.273 120.150 120.400 0.038 0.000 2.057 7 K HA -0.073 4.247 4.320 0.000 0.000 0.206 7 K C 1.735 178.343 176.600 0.012 0.000 1.050 7 K CA 1.525 57.821 56.287 0.015 0.000 0.935 7 K CB -0.208 32.291 32.500 -0.001 0.000 0.715 7 K HN 0.252 nan 8.250 nan 0.000 0.439 8 V N 0.706 120.627 119.914 0.011 0.000 2.427 8 V HA -0.200 3.920 4.120 0.000 0.000 0.248 8 V C 2.283 178.392 176.094 0.026 0.000 1.051 8 V CA 1.291 63.600 62.300 0.014 0.000 1.048 8 V CB -0.130 31.703 31.823 0.016 0.000 0.666 8 V HN 0.146 nan 8.190 nan 0.000 0.456 9 V N 0.333 120.271 119.914 0.039 0.000 2.307 9 V HA -0.235 3.885 4.120 0.000 0.000 0.245 9 V C 2.739 178.837 176.094 0.008 0.000 1.045 9 V CA 2.048 64.365 62.300 0.028 0.000 1.024 9 V CB -0.957 30.890 31.823 0.041 0.000 0.651 9 V HN 0.555 nan 8.190 nan 0.000 0.449 10 A N -0.794 122.032 122.820 0.010 0.000 1.940 10 A HA -0.295 4.025 4.320 0.000 0.000 0.219 10 A C 2.127 179.709 177.584 -0.003 0.000 1.176 10 A CA 2.003 54.041 52.037 0.001 0.000 0.631 10 A CB -0.434 18.568 19.000 0.004 0.000 0.814 10 A HN 0.681 nan 8.150 nan 0.000 0.446 11 Q N -0.755 119.045 119.800 0.001 0.000 2.123 11 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 11 Q C 2.391 178.390 176.000 -0.002 0.000 0.966 11 Q CA 1.138 56.941 55.803 0.000 0.000 0.845 11 Q CB -0.339 28.401 28.738 0.003 0.000 0.907 11 Q HN 0.671 nan 8.270 nan 0.000 0.439 12 A N 1.387 124.206 122.820 -0.001 0.000 1.898 12 A HA -0.224 4.096 4.320 0.000 0.000 0.216 12 A C 1.703 179.269 177.584 -0.030 0.000 1.181 12 A CA 1.736 53.769 52.037 -0.007 0.000 0.620 12 A CB -0.534 18.466 19.000 -0.000 0.000 0.819 12 A HN 0.366 nan 8.150 nan 0.000 0.442 13 D N -0.055 120.322 120.400 -0.037 0.000 2.117 13 D HA -0.043 4.597 4.640 0.000 0.000 0.197 13 D C 1.939 178.215 176.300 -0.039 0.000 0.987 13 D CA 1.556 55.524 54.000 -0.054 0.000 0.829 13 D CB -0.193 40.578 40.800 -0.048 0.000 0.961 13 D HN 0.327 nan 8.370 nan 0.000 0.460 14 A N -0.165 122.641 122.820 -0.024 0.000 2.070 14 A HA -0.097 4.223 4.320 0.000 0.000 0.220 14 A C 2.104 179.679 177.584 -0.015 0.000 1.159 14 A CA 1.028 53.055 52.037 -0.018 0.000 0.656 14 A CB -0.344 18.650 19.000 -0.011 0.000 0.800 14 A HN 0.224 nan 8.150 nan 0.000 0.453 15 R N -1.781 118.709 120.500 -0.016 0.000 2.362 15 R HA 0.231 4.571 4.340 0.000 0.000 0.227 15 R C 1.157 177.448 176.300 -0.015 0.000 0.905 15 R CA 0.479 56.573 56.100 -0.009 0.000 1.067 15 R CB 0.119 30.419 30.300 0.001 0.000 1.078 15 R HN 0.602 nan 8.270 nan 0.000 0.516 16 G N 1.936 110.714 108.800 -0.037 0.000 2.198 16 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 16 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 16 G C -0.342 174.518 174.900 -0.065 0.000 1.025 16 G CA 0.381 45.447 45.100 -0.058 0.000 0.769 16 G HN 0.397 nan 8.290 nan 0.000 0.507 17 E N -1.102 119.066 120.200 -0.052 0.000 2.221 17 E HA 0.663 5.013 4.350 0.000 0.000 0.268 17 E C -0.363 176.217 176.600 -0.033 0.000 0.933 17 E CA -1.060 55.344 56.400 0.006 0.000 0.809 17 E CB 1.148 30.882 29.700 0.057 0.000 1.190 17 E HN 0.102 nan 8.360 nan 0.000 0.406 18 F N 0.959 120.915 119.950 0.010 0.000 2.382 18 F HA 0.155 4.682 4.527 0.000 0.000 0.331 18 F C 0.488 176.297 175.800 0.014 0.000 1.121 18 F CA -0.685 57.322 58.000 0.013 0.000 1.183 18 F CB 0.322 39.329 39.000 0.011 0.000 1.207 18 F HN 0.217 nan 8.300 nan 0.000 0.555 19 L N 1.812 123.163 121.223 0.214 0.000 2.483 19 L HA 0.079 4.419 4.340 0.000 0.000 0.276 19 L C 0.620 177.563 176.870 0.122 0.000 1.213 19 L CA 0.313 55.232 54.840 0.131 0.000 0.843 19 L CB 0.270 42.395 42.059 0.110 0.000 1.107 19 L HN 0.757 nan 8.230 nan 0.000 0.487 20 S N 1.835 117.583 115.700 0.081 0.000 2.624 20 S HA 0.204 4.674 4.470 0.000 0.000 0.263 20 S C 1.020 175.647 174.600 0.045 0.000 1.287 20 S CA -0.604 57.630 58.200 0.057 0.000 0.990 20 S CB 0.541 63.766 63.200 0.042 0.000 0.950 20 S HN 0.603 nan 8.310 nan 0.000 0.561 21 N N 0.918 119.635 118.700 0.029 0.000 2.223 21 N HA -0.080 4.660 4.740 0.000 0.000 0.185 21 N C 1.599 177.125 175.510 0.026 0.000 1.016 21 N CA 1.575 54.639 53.050 0.024 0.000 0.863 21 N CB -0.925 37.569 38.487 0.012 0.000 0.983 21 N HN 0.732 nan 8.380 nan 0.000 0.429 22 T N 1.543 116.112 114.554 0.024 0.000 2.777 22 T HA -0.090 4.260 4.350 0.000 0.000 0.266 22 T C 1.930 176.645 174.700 0.024 0.000 1.040 22 T CA 1.028 63.141 62.100 0.021 0.000 1.141 22 T CB -0.075 68.803 68.868 0.016 0.000 0.868 22 T HN 0.351 nan 8.240 nan 0.000 0.444 23 Q N 0.410 120.228 119.800 0.031 0.000 2.119 23 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 23 Q C 2.375 178.403 176.000 0.046 0.000 0.972 23 Q CA 0.999 56.822 55.803 0.033 0.000 0.847 23 Q CB -0.363 28.398 28.738 0.039 0.000 0.903 23 Q HN 0.456 nan 8.270 nan 0.000 0.433 24 L N 0.754 122.010 121.223 0.054 0.000 2.083 24 L HA -0.220 4.120 4.340 0.000 0.000 0.209 24 L C 1.788 178.693 176.870 0.059 0.000 1.083 24 L CA 0.900 55.780 54.840 0.066 0.000 0.752 24 L CB -0.423 41.671 42.059 0.058 0.000 0.899 24 L HN 0.234 nan 8.230 nan 0.000 0.433 25 D N 0.213 120.638 120.400 0.042 0.000 2.117 25 D HA -0.141 4.499 4.640 0.000 0.000 0.198 25 D C 2.232 178.552 176.300 0.035 0.000 0.982 25 D CA 1.509 55.531 54.000 0.035 0.000 0.828 25 D CB 0.044 40.858 40.800 0.024 0.000 0.967 25 D HN 0.302 nan 8.370 nan 0.000 0.464 26 A N 0.719 123.555 122.820 0.026 0.000 1.933 26 A HA -0.107 4.213 4.320 0.000 0.000 0.218 26 A C 2.402 179.994 177.584 0.012 0.000 1.175 26 A CA 0.860 52.903 52.037 0.010 0.000 0.628 26 A CB -0.663 18.333 19.000 -0.006 0.000 0.814 26 A HN 0.201 nan 8.150 nan 0.000 0.444 27 L N -0.976 120.272 121.223 0.043 0.000 2.109 27 L HA -0.118 4.222 4.340 0.000 0.000 0.207 27 L C 3.064 180.041 176.870 0.179 0.000 1.086 27 L CA 0.878 55.779 54.840 0.102 0.000 0.760 27 L CB -0.629 41.560 42.059 0.217 0.000 0.910 27 L HN 0.411 nan 8.230 nan 0.000 0.437 28 A N 0.638 123.533 122.820 0.125 0.000 1.940 28 A HA -0.220 4.100 4.320 0.000 0.000 0.219 28 A C 2.061 179.698 177.584 0.089 0.000 1.176 28 A CA 1.892 53.993 52.037 0.106 0.000 0.631 28 A CB -0.568 18.472 19.000 0.068 0.000 0.814 28 A HN 0.457 nan 8.150 nan 0.000 0.446 29 N N -0.104 118.633 118.700 0.063 0.000 2.120 29 N HA -0.140 4.600 4.740 0.000 0.000 0.188 29 N C 1.751 177.295 175.510 0.057 0.000 1.024 29 N CA 1.743 54.821 53.050 0.046 0.000 0.852 29 N CB -0.487 38.015 38.487 0.025 0.000 1.003 29 N HN 0.567 nan 8.380 nan 0.000 0.424 30 M N 0.260 119.896 119.600 0.060 0.000 2.117 30 M HA -0.088 4.392 4.480 0.000 0.000 0.262 30 M C 1.704 178.104 176.300 0.166 0.000 1.065 30 M CA 1.030 56.371 55.300 0.068 0.000 1.114 30 M CB -0.215 32.352 32.600 -0.053 0.000 1.361 30 M HN 0.030 nan 8.290 nan 0.000 0.408 31 I N 0.788 121.489 120.570 0.218 0.000 2.208 31 I HA -0.232 3.938 4.170 0.000 0.000 0.245 31 I C 2.756 178.934 176.117 0.102 0.000 1.097 31 I CA 1.647 63.052 61.300 0.176 0.000 1.363 31 I CB -1.664 36.413 38.000 0.129 0.000 1.051 31 I HN 0.225 nan 8.210 nan 0.000 0.413 32 A N 0.231 123.098 122.820 0.080 0.000 1.978 32 A HA -0.191 4.129 4.320 0.000 0.000 0.220 32 A C 2.068 179.683 177.584 0.052 0.000 1.170 32 A CA 1.457 53.527 52.037 0.054 0.000 0.636 32 A CB -0.453 18.574 19.000 0.044 0.000 0.810 32 A HN 0.441 nan 8.150 nan 0.000 0.448 33 E N -0.520 119.716 120.200 0.060 0.000 2.478 33 E HA 0.004 4.354 4.350 0.000 0.000 0.194 33 E C 1.991 178.630 176.600 0.065 0.000 1.045 33 E CA 0.558 56.991 56.400 0.055 0.000 0.868 33 E CB -0.301 29.429 29.700 0.050 0.000 0.885 33 E HN 0.606 nan 8.360 nan 0.000 0.505 34 G N 2.275 111.122 108.800 0.078 0.000 2.469 34 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 34 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 34 G C 1.551 176.486 174.900 0.058 0.000 1.150 34 G CA 0.644 45.792 45.100 0.080 0.000 0.763 34 G HN 0.211 nan 8.290 nan 0.000 0.561 35 N N 0.653 119.380 118.700 0.046 0.000 2.120 35 N HA -0.054 4.686 4.740 0.000 0.000 0.188 35 N C 2.228 177.761 175.510 0.038 0.000 1.024 35 N CA 1.089 54.160 53.050 0.036 0.000 0.852 35 N CB -0.230 38.274 38.487 0.029 0.000 1.003 35 N HN 0.391 nan 8.380 nan 0.000 0.424 36 K N 0.611 121.035 120.400 0.041 0.000 2.097 36 K HA -0.032 4.288 4.320 0.000 0.000 0.205 36 K C 2.121 178.751 176.600 0.049 0.000 1.050 36 K CA 0.658 56.969 56.287 0.040 0.000 0.938 36 K CB -0.018 32.505 32.500 0.037 0.000 0.718 36 K HN 0.093 nan 8.250 nan 0.000 0.442 37 R N 1.181 121.715 120.500 0.057 0.000 2.081 37 R HA -0.094 4.246 4.340 0.000 0.000 0.235 37 R C 2.123 178.460 176.300 0.063 0.000 1.131 37 R CA 1.185 57.326 56.100 0.068 0.000 0.960 37 R CB -0.223 30.125 30.300 0.080 0.000 0.856 37 R HN 0.128 nan 8.270 nan 0.000 0.436 38 L N 0.623 121.878 121.223 0.054 0.000 2.046 38 L HA -0.208 4.132 4.340 0.000 0.000 0.208 38 L C 2.028 178.923 176.870 0.042 0.000 1.077 38 L CA 1.257 56.125 54.840 0.046 0.000 0.747 38 L CB -0.503 41.578 42.059 0.038 0.000 0.896 38 L HN 0.270 nan 8.230 nan 0.000 0.432 39 D N 0.326 120.750 120.400 0.040 0.000 2.123 39 D HA -0.196 4.444 4.640 0.000 0.000 0.196 39 D C 2.256 178.582 176.300 0.043 0.000 0.992 39 D CA 1.442 55.465 54.000 0.037 0.000 0.833 39 D CB -0.043 40.778 40.800 0.034 0.000 0.954 39 D HN 0.349 nan 8.370 nan 0.000 0.455 40 I N 0.624 121.226 120.570 0.053 0.000 2.179 40 I HA -0.241 3.929 4.170 0.000 0.000 0.242 40 I C 2.522 178.678 176.117 0.065 0.000 1.088 40 I CA 0.666 62.004 61.300 0.064 0.000 1.357 40 I CB -0.155 37.891 38.000 0.078 0.000 1.051 40 I HN -0.116 nan 8.210 nan 0.000 0.409 41 V N 0.940 120.890 119.914 0.061 0.000 2.295 41 V HA -0.284 3.836 4.120 0.000 0.000 0.246 41 V C 2.221 178.343 176.094 0.046 0.000 1.049 41 V CA 2.216 64.549 62.300 0.054 0.000 1.024 41 V CB -0.907 30.948 31.823 0.053 0.000 0.648 41 V HN 0.469 nan 8.190 nan 0.000 0.447 42 N N 0.233 118.958 118.700 0.041 0.000 2.205 42 N HA -0.166 4.574 4.740 0.000 0.000 0.186 42 N C 1.940 177.470 175.510 0.034 0.000 1.015 42 N CA 1.466 54.537 53.050 0.034 0.000 0.862 42 N CB -0.168 38.336 38.487 0.029 0.000 0.986 42 N HN 0.430 nan 8.380 nan 0.000 0.429 43 R N -0.287 120.237 120.500 0.040 0.000 2.073 43 R HA 0.077 4.417 4.340 0.000 0.000 0.229 43 R C 2.195 178.521 176.300 0.044 0.000 1.120 43 R CA 1.060 57.183 56.100 0.039 0.000 0.967 43 R CB -0.220 30.105 30.300 0.042 0.000 0.862 43 R HN 0.305 nan 8.270 nan 0.000 0.436 44 I N 1.434 122.038 120.570 0.055 0.000 2.142 44 I HA -0.294 3.876 4.170 0.000 0.000 0.240 44 I C 1.635 177.777 176.117 0.041 0.000 1.078 44 I CA 1.166 62.503 61.300 0.062 0.000 1.343 44 I CB -0.443 37.600 38.000 0.072 0.000 1.046 44 I HN 0.171 nan 8.210 nan 0.000 0.405 45 N N 0.906 119.626 118.700 0.034 0.000 2.069 45 N HA -0.157 4.583 4.740 0.000 0.000 0.191 45 N C 1.882 177.406 175.510 0.024 0.000 1.031 45 N CA 1.704 54.769 53.050 0.026 0.000 0.852 45 N CB -0.616 37.887 38.487 0.027 0.000 1.018 45 N HN 0.204 nan 8.380 nan 0.000 0.423 46 S N 0.463 116.178 115.700 0.025 0.000 2.507 46 S HA 0.060 4.530 4.470 0.000 0.000 0.235 46 S C 0.870 175.482 174.600 0.020 0.000 0.988 46 S CA 0.477 58.689 58.200 0.021 0.000 0.944 46 S CB -0.020 63.193 63.200 0.020 0.000 0.762 46 S HN 0.378 nan 8.310 nan 0.000 0.526 47 N N -0.071 118.643 118.700 0.024 0.000 2.194 47 N HA 0.309 5.049 4.740 0.000 0.000 0.231 47 N C 1.194 176.718 175.510 0.024 0.000 1.247 47 N CA 0.418 53.481 53.050 0.022 0.000 0.884 47 N CB 0.592 39.093 38.487 0.022 0.000 1.146 47 N HN 0.282 nan 8.380 nan 0.000 0.516 48 A N 1.408 124.244 122.820 0.026 0.000 1.892 48 A HA -0.216 4.104 4.320 0.000 0.000 0.218 48 A C 2.391 179.990 177.584 0.025 0.000 1.188 48 A CA 2.430 54.483 52.037 0.027 0.000 0.631 48 A CB -0.674 18.338 19.000 0.019 0.000 0.822 48 A HN 0.391 nan 8.150 nan 0.000 0.447 49 S N 0.125 115.838 115.700 0.021 0.000 2.368 49 S HA 0.013 4.483 4.470 0.000 0.000 0.225 49 S C 2.093 176.705 174.600 0.020 0.000 1.030 49 S CA 1.489 59.702 58.200 0.022 0.000 0.999 49 S CB -0.737 62.474 63.200 0.020 0.000 0.844 49 S HN 0.978 nan 8.310 nan 0.000 0.459 50 A N 1.614 124.444 122.820 0.016 0.000 1.929 50 A HA 0.199 4.519 4.320 0.000 0.000 0.216 50 A C 2.212 179.800 177.584 0.007 0.000 1.176 50 A CA 1.144 53.188 52.037 0.012 0.000 0.628 50 A CB -0.744 18.261 19.000 0.009 0.000 0.816 50 A HN 0.564 nan 8.150 nan 0.000 0.444 51 I N -0.629 119.948 120.570 0.011 0.000 2.179 51 I HA -0.212 3.958 4.170 0.000 0.000 0.242 51 I C 2.371 178.491 176.117 0.004 0.000 1.088 51 I CA 1.115 62.419 61.300 0.006 0.000 1.357 51 I CB -0.233 37.784 38.000 0.027 0.000 1.051 51 I HN 0.157 nan 8.210 nan 0.000 0.409 52 V N -0.060 119.865 119.914 0.018 0.000 2.270 52 V HA -0.260 3.860 4.120 0.000 0.000 0.245 52 V C 2.500 178.598 176.094 0.006 0.000 1.043 52 V CA 2.214 64.525 62.300 0.018 0.000 1.014 52 V CB -0.499 31.343 31.823 0.032 0.000 0.645 52 V HN 0.366 nan 8.190 nan 0.000 0.447 53 S N 0.566 116.276 115.700 0.016 0.000 2.355 53 S HA -0.166 4.304 4.470 0.000 0.000 0.222 53 S C 1.847 176.450 174.600 0.005 0.000 1.031 53 S CA 1.437 59.651 58.200 0.024 0.000 0.993 53 S CB -0.462 62.758 63.200 0.033 0.000 0.859 53 S HN 0.603 nan 8.310 nan 0.000 0.453 54 N N 1.533 120.230 118.700 -0.006 0.000 2.223 54 N HA 0.012 4.752 4.740 0.000 0.000 0.185 54 N C 1.719 177.199 175.510 -0.049 0.000 1.016 54 N CA 0.916 53.956 53.050 -0.018 0.000 0.863 54 N CB -0.453 38.023 38.487 -0.017 0.000 0.983 54 N HN 0.266 nan 8.380 nan 0.000 0.429 55 S N 0.724 116.386 115.700 -0.062 0.000 2.387 55 S HA 0.043 4.513 4.470 0.000 0.000 0.226 55 S C 2.100 176.593 174.600 -0.178 0.000 1.026 55 S CA 0.839 58.977 58.200 -0.102 0.000 0.972 55 S CB -0.116 63.031 63.200 -0.089 0.000 0.814 55 S HN 0.475 nan 8.310 nan 0.000 0.477 56 A N 2.034 124.742 122.820 -0.187 0.000 1.898 56 A HA -0.078 4.242 4.320 0.000 0.000 0.216 56 A C 2.065 179.374 177.584 -0.458 0.000 1.181 56 A CA 1.447 53.237 52.037 -0.412 0.000 0.620 56 A CB -0.540 18.380 19.000 -0.133 0.000 0.819 56 A HN 0.429 nan 8.150 nan 0.000 0.442 57 R N -0.256 120.184 120.500 -0.100 0.000 2.091 57 R HA -0.137 4.203 4.340 0.000 0.000 0.238 57 R C 2.258 178.532 176.300 -0.044 0.000 1.136 57 R CA 1.560 57.678 56.100 0.029 0.000 0.959 57 R CB -0.417 29.911 30.300 0.046 0.000 0.856 57 R HN 0.431 nan 8.270 nan 0.000 0.437 58 A N 1.205 123.965 122.820 -0.099 0.000 1.902 58 A HA -0.168 4.152 4.320 0.000 0.000 0.217 58 A C 2.063 179.568 177.584 -0.132 0.000 1.181 58 A CA 1.364 53.347 52.037 -0.090 0.000 0.623 58 A CB -0.631 18.316 19.000 -0.089 0.000 0.818 58 A HN 0.423 nan 8.150 nan 0.000 0.443 59 L N -1.343 119.718 121.223 -0.270 0.000 2.046 59 L HA -0.087 4.253 4.340 0.000 0.000 0.208 59 L C 2.019 178.753 176.870 -0.226 0.000 1.077 59 L CA 2.081 56.731 54.840 -0.316 0.000 0.747 59 L CB -0.766 40.988 42.059 -0.509 0.000 0.896 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 F N 0.090 120.038 119.950 -0.004 0.000 2.325 60 F HA 0.102 4.629 4.527 0.000 0.000 0.299 60 F C 2.511 178.311 175.800 -0.000 0.000 1.090 60 F CA 0.586 58.586 58.000 0.000 0.000 1.392 60 F CB -1.578 37.426 39.000 0.006 0.000 1.053 60 F HN 0.213 nan 8.300 nan 0.000 0.521 61 A N -0.084 122.816 122.820 0.133 0.000 1.929 61 A HA -0.131 4.189 4.320 0.000 0.000 0.216 61 A C 2.123 179.737 177.584 0.050 0.000 1.176 61 A CA 1.425 53.510 52.037 0.080 0.000 0.628 61 A CB -0.574 18.451 19.000 0.043 0.000 0.816 61 A HN 0.385 nan 8.150 nan 0.000 0.444 62 E N -0.680 119.536 120.200 0.027 0.000 2.230 62 E HA -0.031 4.319 4.350 0.000 0.000 0.192 62 E C 0.313 176.930 176.600 0.028 0.000 0.987 62 E CA 0.568 56.976 56.400 0.013 0.000 0.841 62 E CB 0.107 29.798 29.700 -0.014 0.000 0.783 62 E HN 0.629 nan 8.360 nan 0.000 0.481 63 Q N -0.100 119.735 119.800 0.058 0.000 3.075 63 Q HA 0.144 4.484 4.340 0.000 0.000 0.318 63 Q C -2.246 173.826 176.000 0.119 0.000 0.907 63 Q CA -1.388 54.459 55.803 0.072 0.000 0.882 63 Q CB 1.397 30.174 28.738 0.064 0.000 1.386 63 Q HN 0.064 nan 8.270 nan 0.000 0.408 64 P HA -0.276 nan 4.420 nan 0.000 0.218 64 P C 1.447 178.776 177.300 0.048 0.000 1.146 64 P CA 1.300 64.446 63.100 0.077 0.000 0.813 64 P CB 0.181 31.908 31.700 0.045 0.000 0.778 65 Q N -0.108 119.715 119.800 0.039 0.000 2.297 65 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 65 Q C 1.879 177.894 176.000 0.025 0.000 0.981 65 Q CA 1.384 57.197 55.803 0.017 0.000 0.876 65 Q CB -1.377 27.369 28.738 0.014 0.000 0.921 65 Q HN 0.325 nan 8.270 nan 0.000 0.446 66 L N 1.146 122.411 121.223 0.069 0.000 2.141 66 L HA -0.081 4.259 4.340 0.000 0.000 0.209 66 L C 2.382 179.259 176.870 0.011 0.000 1.094 66 L CA 0.791 55.679 54.840 0.081 0.000 0.763 66 L CB -0.450 41.738 42.059 0.216 0.000 0.908 66 L HN 0.344 nan 8.230 nan 0.000 0.437 67 I N -3.094 117.450 120.570 -0.043 0.000 3.956 67 I HA 0.116 4.286 4.170 0.000 0.000 0.333 67 I C 0.789 176.914 176.117 0.014 0.000 1.302 67 I CA 0.001 61.253 61.300 -0.080 0.000 1.122 67 I CB -0.737 37.109 38.000 -0.257 0.000 1.013 67 I HN 0.215 nan 8.210 nan 0.000 0.405 68 Q N 2.588 122.363 119.800 -0.042 0.000 2.454 68 Q HA 0.254 4.594 4.340 0.000 0.000 0.247 68 Q C -2.217 173.579 176.000 -0.339 0.000 1.028 68 Q CA -1.456 54.270 55.803 -0.129 0.000 0.910 68 Q CB 0.024 28.699 28.738 -0.106 0.000 1.276 68 Q HN 0.141 nan 8.270 nan 0.000 0.489 69 P HA -0.068 nan 4.420 nan 0.000 0.265 69 P C 0.285 177.252 177.300 -0.556 0.000 1.193 69 P CA 1.229 63.566 63.100 -1.272 0.000 0.765 69 P CB 0.448 31.585 31.700 -0.939 0.000 0.823 70 G N 1.733 110.299 108.800 -0.390 0.000 2.234 70 G HA2 -0.162 3.798 3.960 0.000 0.000 0.235 70 G HA3 -0.162 3.798 3.960 0.000 0.000 0.235 70 G C 0.661 175.547 174.900 -0.024 0.000 0.997 70 G CA -0.143 44.892 45.100 -0.109 0.000 0.623 70 G HN 0.873 nan 8.290 nan 0.000 0.514 74 Y N 2.814 123.055 120.300 -0.097 0.000 2.346 74 Y HA 0.452 5.002 4.550 0.000 0.000 0.330 74 Y C 0.764 176.625 175.900 -0.064 0.000 1.178 74 Y CA 1.329 59.373 58.100 -0.093 0.000 1.331 74 Y CB 0.529 38.949 38.460 -0.065 0.000 1.253 74 Y HN 1.371 nan 8.280 nan 0.000 0.529 75 T N 2.055 116.059 114.554 -0.916 0.000 0.541 75 T HA -0.199 4.151 4.350 0.000 0.000 0.774 75 T C 0.048 174.555 174.700 -0.320 0.000 0.992 75 T CA -0.104 61.593 62.100 -0.671 0.000 4.077 75 T CB -0.906 67.692 68.868 -0.450 0.000 2.303 75 T HN 0.805 nan 8.240 nan 0.000 0.398 76 N N 0.919 119.482 118.700 -0.228 0.000 2.244 76 N HA -0.059 4.681 4.740 0.000 0.000 0.183 76 N C 2.015 177.469 175.510 -0.093 0.000 1.016 76 N CA 1.535 54.503 53.050 -0.136 0.000 0.866 76 N CB -0.429 37.998 38.487 -0.100 0.000 0.980 76 N HN 0.661 nan 8.380 nan 0.000 0.430 77 R N 1.278 121.722 120.500 -0.092 0.000 2.083 77 R HA -0.000 4.340 4.340 0.000 0.000 0.237 77 R C 2.042 178.320 176.300 -0.036 0.000 1.137 77 R CA 1.202 57.270 56.100 -0.052 0.000 0.951 77 R CB 0.092 30.364 30.300 -0.046 0.000 0.851 77 R HN 0.187 nan 8.270 nan 0.000 0.434 78 R N -0.246 120.221 120.500 -0.055 0.000 2.073 78 R HA -0.119 4.221 4.340 0.000 0.000 0.229 78 R C 2.298 178.590 176.300 -0.012 0.000 1.120 78 R CA 1.471 57.559 56.100 -0.022 0.000 0.967 78 R CB -0.378 29.911 30.300 -0.019 0.000 0.862 78 R HN 0.229 nan 8.270 nan 0.000 0.436 79 M N 1.152 120.720 119.600 -0.054 0.000 2.117 79 M HA -0.076 4.404 4.480 0.000 0.000 0.262 79 M C 2.102 178.416 176.300 0.024 0.000 1.065 79 M CA 1.780 57.058 55.300 -0.037 0.000 1.114 79 M CB -0.370 32.165 32.600 -0.108 0.000 1.361 79 M HN 0.104 nan 8.290 nan 0.000 0.408 80 A N -0.309 122.515 122.820 0.006 0.000 1.933 80 A HA 0.095 4.415 4.320 0.000 0.000 0.218 80 A C 2.360 179.971 177.584 0.044 0.000 1.175 80 A CA 1.939 53.990 52.037 0.025 0.000 0.628 80 A CB -1.346 17.659 19.000 0.008 0.000 0.814 80 A HN 0.676 nan 8.150 nan 0.000 0.444 81 A N -1.299 121.547 122.820 0.044 0.000 1.929 81 A HA -0.130 4.190 4.320 0.000 0.000 0.216 81 A C 2.346 179.982 177.584 0.087 0.000 1.176 81 A CA 1.460 53.535 52.037 0.063 0.000 0.628 81 A CB -1.288 17.748 19.000 0.060 0.000 0.816 81 A HN 0.771 nan 8.150 nan 0.000 0.444 82 C N -0.368 118.987 119.300 0.092 0.000 2.453 82 C HA -0.010 4.450 4.460 0.000 0.000 0.277 82 C C 2.600 177.661 174.990 0.118 0.000 1.262 82 C CA 1.155 60.243 59.018 0.117 0.000 1.718 82 C CB -1.526 26.318 27.740 0.173 0.000 2.031 82 C HN 0.580 nan 8.230 nan 0.000 0.480 83 L N 0.740 122.034 121.223 0.119 0.000 2.046 83 L HA -0.120 4.220 4.340 0.000 0.000 0.208 83 L C 3.022 179.938 176.870 0.078 0.000 1.077 83 L CA 1.943 56.842 54.840 0.099 0.000 0.747 83 L CB -0.907 41.209 42.059 0.094 0.000 0.896 83 L HN 0.417 nan 8.230 nan 0.000 0.432 84 R N 0.448 120.992 120.500 0.074 0.000 2.081 84 R HA -0.195 4.145 4.340 0.000 0.000 0.235 84 R C 1.738 178.088 176.300 0.084 0.000 1.131 84 R CA 2.090 58.232 56.100 0.070 0.000 0.960 84 R CB -0.222 30.117 30.300 0.065 0.000 0.856 84 R HN 0.288 nan 8.270 nan 0.000 0.436 85 D N 0.381 120.843 120.400 0.102 0.000 2.117 85 D HA -0.158 4.482 4.640 0.000 0.000 0.197 85 D C 1.991 178.359 176.300 0.113 0.000 0.987 85 D CA 1.536 55.613 54.000 0.128 0.000 0.829 85 D CB -0.124 40.786 40.800 0.184 0.000 0.961 85 D HN 0.298 nan 8.370 nan 0.000 0.460 86 M N 0.005 119.660 119.600 0.092 0.000 2.117 86 M HA -0.134 4.346 4.480 0.000 0.000 0.262 86 M C 2.187 178.532 176.300 0.075 0.000 1.065 86 M CA 1.191 56.539 55.300 0.079 0.000 1.114 86 M CB -0.180 32.451 32.600 0.052 0.000 1.361 86 M HN 0.005 nan 8.290 nan 0.000 0.408 87 E N 1.003 121.241 120.200 0.063 0.000 2.150 87 E HA -0.173 4.177 4.350 0.000 0.000 0.193 87 E C 1.837 178.455 176.600 0.030 0.000 0.985 87 E CA 0.997 57.422 56.400 0.042 0.000 0.814 87 E CB -0.017 29.704 29.700 0.035 0.000 0.752 87 E HN 0.501 nan 8.360 nan 0.000 0.466 88 I N 0.251 120.862 120.570 0.069 0.000 2.252 88 I HA -0.240 3.930 4.170 0.000 0.000 0.245 88 I C 2.261 178.464 176.117 0.143 0.000 1.102 88 I CA 0.605 61.975 61.300 0.117 0.000 1.385 88 I CB -0.015 38.083 38.000 0.163 0.000 1.064 88 I HN 0.060 nan 8.210 nan 0.000 0.414 89 V N 0.545 120.520 119.914 0.101 0.000 2.427 89 V HA -0.254 3.866 4.120 0.000 0.000 0.248 89 V C 2.338 178.427 176.094 -0.009 0.000 1.051 89 V CA 1.409 63.753 62.300 0.073 0.000 1.048 89 V CB -0.460 31.417 31.823 0.090 0.000 0.666 89 V HN 0.354 nan 8.190 nan 0.000 0.456 90 L N 0.026 121.253 121.223 0.007 0.000 2.083 90 L HA -0.112 4.228 4.340 0.000 0.000 0.209 90 L C 2.548 179.303 176.870 -0.191 0.000 1.083 90 L CA 1.853 56.675 54.840 -0.029 0.000 0.752 90 L CB -0.635 41.457 42.059 0.055 0.000 0.899 90 L HN 0.165 nan 8.230 nan 0.000 0.433 91 R N -1.901 118.436 120.500 -0.271 0.000 2.073 91 R HA -0.183 4.158 4.340 0.000 0.000 0.234 91 R C 2.266 177.883 176.300 -1.137 0.000 1.134 91 R CA 1.969 57.682 56.100 -0.646 0.000 0.952 91 R CB -0.597 29.310 30.300 -0.655 0.000 0.850 91 R HN 0.362 nan 8.270 nan 0.000 0.433 92 Y N 0.058 119.950 120.300 -0.681 0.000 2.293 92 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 92 Y C 2.344 177.991 175.900 -0.422 0.000 1.137 92 Y CA 0.850 58.627 58.100 -0.538 0.000 1.202 92 Y CB -0.209 38.105 38.460 -0.244 0.000 0.990 92 Y HN -0.160 nan 8.280 nan 0.000 0.537 93 V N -0.343 119.391 119.914 -0.299 0.000 2.295 93 V HA -0.305 3.815 4.120 0.000 0.000 0.246 93 V C 2.410 178.294 176.094 -0.350 0.000 1.049 93 V CA 2.123 64.182 62.300 -0.402 0.000 1.024 93 V CB -1.008 30.381 31.823 -0.724 0.000 0.648 93 V HN 0.580 nan 8.190 nan 0.000 0.447 94 S N -0.569 114.944 115.700 -0.313 0.000 2.383 94 S HA -0.256 4.214 4.470 0.000 0.000 0.229 94 S C 2.009 176.576 174.600 -0.056 0.000 1.030 94 S CA 1.703 59.806 58.200 -0.161 0.000 1.002 94 S CB -0.705 62.418 63.200 -0.129 0.000 0.829 94 S HN 0.542 nan 8.310 nan 0.000 0.467 95 Y N 2.470 122.660 120.300 -0.184 0.000 2.145 95 Y HA 0.156 4.706 4.550 0.000 0.000 0.286 95 Y C 3.138 178.914 175.900 -0.207 0.000 1.145 95 Y CA -0.139 57.858 58.100 -0.173 0.000 1.148 95 Y CB -1.614 36.734 38.460 -0.186 0.000 0.981 95 Y HN 0.386 nan 8.280 nan 0.000 0.507 96 A N 0.163 122.875 122.820 -0.179 0.000 1.892 96 A HA -0.282 4.039 4.320 0.000 0.000 0.218 96 A C 2.228 179.489 177.584 -0.538 0.000 1.188 96 A CA 2.157 53.879 52.037 -0.524 0.000 0.631 96 A CB -0.776 17.575 19.000 -1.081 0.000 0.822 96 A HN 0.387 nan 8.150 nan 0.000 0.447 97 E N -0.161 119.814 120.200 -0.375 0.000 2.085 97 E HA -0.156 4.194 4.350 0.000 0.000 0.194 97 E C 1.671 178.296 176.600 0.040 0.000 0.994 97 E CA 1.518 57.907 56.400 -0.018 0.000 0.801 97 E CB -0.350 29.391 29.700 0.069 0.000 0.743 97 E HN 0.603 nan 8.360 nan 0.000 0.453 98 I N -0.675 119.909 120.570 0.025 0.000 2.928 98 I HA -0.014 4.156 4.170 0.000 0.000 0.266 98 I C 1.754 177.907 176.117 0.061 0.000 1.234 98 I CA 0.857 62.190 61.300 0.056 0.000 1.483 98 I CB 0.008 38.041 38.000 0.054 0.000 1.097 98 I HN 0.214 nan 8.210 nan 0.000 0.455 99 A N 0.177 123.012 122.820 0.024 0.000 2.021 99 A HA 0.229 4.550 4.320 0.000 0.000 0.216 99 A C 1.818 179.426 177.584 0.040 0.000 1.163 99 A CA 0.759 52.818 52.037 0.037 0.000 0.676 99 A CB -0.626 18.372 19.000 -0.002 0.000 0.818 99 A HN 0.597 nan 8.150 nan 0.000 0.453 100 G N -0.666 108.157 108.800 0.039 0.000 2.198 100 G HA2 -0.158 3.802 3.960 0.000 0.000 0.257 100 G HA3 -0.158 3.802 3.960 0.000 0.000 0.257 100 G C -0.281 174.676 174.900 0.095 0.000 1.042 100 G CA 0.707 45.862 45.100 0.091 0.000 0.791 100 G HN 0.904 nan 8.290 nan 0.000 0.502 101 D N -1.982 118.458 120.400 0.066 0.000 2.836 101 D HA 0.529 5.169 4.640 0.000 0.000 0.215 101 D C 1.118 177.420 176.300 0.004 0.000 1.255 101 D CA 0.341 54.385 54.000 0.074 0.000 0.822 101 D CB 0.557 41.371 40.800 0.023 0.000 1.656 101 D HN 0.339 nan 8.370 nan 0.000 0.511 102 S N 1.578 117.346 115.700 0.114 0.000 2.527 102 S HA -0.071 4.399 4.470 0.000 0.000 0.222 102 S C 2.003 176.610 174.600 0.011 0.000 0.985 102 S CA 1.015 59.246 58.200 0.052 0.000 0.921 102 S CB -0.259 63.072 63.200 0.218 0.000 0.772 102 S HN 0.498 nan 8.310 nan 0.000 0.529 103 S N 1.729 117.442 115.700 0.021 0.000 2.381 103 S HA -0.185 4.285 4.470 0.000 0.000 0.230 103 S C 1.831 176.442 174.600 0.018 0.000 1.052 103 S CA 1.580 59.790 58.200 0.017 0.000 1.068 103 S CB -1.264 61.947 63.200 0.017 0.000 0.918 103 S HN 0.581 nan 8.310 nan 0.000 0.448 104 V N 0.904 120.835 119.914 0.029 0.000 2.515 104 V HA 0.001 4.121 4.120 0.000 0.000 0.250 104 V C 2.335 178.498 176.094 0.115 0.000 1.058 104 V CA 1.847 64.201 62.300 0.089 0.000 1.064 104 V CB -0.460 31.445 31.823 0.136 0.000 0.675 104 V HN 0.614 nan 8.190 nan 0.000 0.461 105 L N 0.485 121.740 121.223 0.054 0.000 2.072 105 L HA -0.057 4.283 4.340 0.000 0.000 0.205 105 L C 2.151 178.974 176.870 -0.077 0.000 1.079 105 L CA 2.325 57.168 54.840 0.004 0.000 0.752 105 L CB -1.102 40.931 42.059 -0.044 0.000 0.906 105 L HN 0.334 nan 8.230 nan 0.000 0.436 106 D N -0.107 120.271 120.400 -0.038 0.000 2.084 106 D HA -0.167 4.473 4.640 0.000 0.000 0.194 106 D C 1.711 177.973 176.300 -0.063 0.000 0.990 106 D CA 1.590 55.566 54.000 -0.041 0.000 0.826 106 D CB -0.157 40.637 40.800 -0.010 0.000 0.971 106 D HN 0.409 nan 8.370 nan 0.000 0.453 107 D N 0.499 120.872 120.400 -0.045 0.000 2.077 107 D HA -0.052 4.588 4.640 0.000 0.000 0.196 107 D C 2.145 178.394 176.300 -0.084 0.000 0.986 107 D CA 0.847 54.820 54.000 -0.046 0.000 0.829 107 D CB -0.175 40.617 40.800 -0.013 0.000 0.983 107 D HN 0.192 nan 8.370 nan 0.000 0.453 108 R N -0.705 119.730 120.500 -0.110 0.000 2.246 108 R HA 0.153 4.493 4.340 0.000 0.000 0.199 108 R C 1.849 177.867 176.300 -0.471 0.000 0.984 108 R CA 0.199 56.184 56.100 -0.192 0.000 1.015 108 R CB 0.095 30.391 30.300 -0.008 0.000 0.930 108 R HN 0.216 nan 8.270 nan 0.000 0.475 109 C N -0.485 118.481 119.300 -0.557 0.000 2.503 109 C HA 0.260 4.720 4.460 0.000 0.000 0.344 109 C C 2.064 176.875 174.990 -0.298 0.000 1.610 109 C CA -0.224 58.439 59.018 -0.592 0.000 2.351 109 C CB -0.425 26.784 27.740 -0.884 0.000 2.044 109 C HN 0.351 nan 8.230 nan 0.000 0.680 110 L N 1.695 122.794 121.223 -0.207 0.000 2.291 110 L HA 0.039 4.379 4.340 0.000 0.000 0.214 110 L C 0.632 177.437 176.870 -0.110 0.000 1.120 110 L CA 0.619 55.385 54.840 -0.125 0.000 0.799 110 L CB -1.037 40.980 42.059 -0.070 0.000 0.925 110 L HN 0.451 nan 8.230 nan 0.000 0.446 111 N N 0.950 119.582 118.700 -0.112 0.000 2.438 111 N HA 0.195 4.935 4.740 0.000 0.000 0.267 111 N C 1.011 176.463 175.510 -0.097 0.000 1.222 111 N CA 1.098 54.096 53.050 -0.087 0.000 0.930 111 N CB 0.566 39.008 38.487 -0.074 0.000 1.083 111 N HN 0.305 nan 8.380 nan 0.000 0.476 112 G N 2.603 111.354 108.800 -0.083 0.000 2.159 112 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 112 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 112 G C 0.674 175.495 174.900 -0.132 0.000 0.977 112 G CA 0.374 45.421 45.100 -0.088 0.000 0.652 112 G HN 0.555 nan 8.290 nan 0.000 0.531 113 L N 1.202 122.325 121.223 -0.166 0.000 2.131 113 L HA 0.252 4.592 4.340 0.000 0.000 0.206 113 L C 2.774 179.483 176.870 -0.269 0.000 1.087 113 L CA 2.600 57.263 54.840 -0.294 0.000 0.767 113 L CB -0.560 41.328 42.059 -0.285 0.000 0.917 113 L HN 0.471 nan 8.230 nan 0.000 0.441 114 R N -0.374 120.069 120.500 -0.095 0.000 2.091 114 R HA -0.225 4.115 4.340 0.000 0.000 0.238 114 R C 1.848 178.154 176.300 0.010 0.000 1.136 114 R CA 1.974 58.078 56.100 0.008 0.000 0.959 114 R CB -0.228 30.084 30.300 0.020 0.000 0.856 114 R HN 0.342 nan 8.270 nan 0.000 0.437 115 E N 0.123 120.304 120.200 -0.032 0.000 2.047 115 E HA -0.081 4.269 4.350 0.000 0.000 0.191 115 E C 2.052 178.638 176.600 -0.025 0.000 0.987 115 E CA 2.027 58.416 56.400 -0.018 0.000 0.799 115 E CB -0.460 29.222 29.700 -0.029 0.000 0.752 115 E HN 0.327 nan 8.360 nan 0.000 0.449 116 T N 0.301 114.796 114.554 -0.099 0.000 2.665 116 T HA -0.190 4.160 4.350 0.000 0.000 0.268 116 T C 1.342 176.037 174.700 -0.007 0.000 1.035 116 T CA 1.443 63.475 62.100 -0.113 0.000 1.151 116 T CB -0.438 68.278 68.868 -0.255 0.000 0.862 116 T HN 0.156 nan 8.240 nan 0.000 0.438 117 Y N 1.638 121.942 120.300 0.006 0.000 2.293 117 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 117 Y C 2.639 178.547 175.900 0.013 0.000 1.137 117 Y CA 0.252 58.359 58.100 0.012 0.000 1.202 117 Y CB -0.822 37.646 38.460 0.014 0.000 0.990 117 Y HN 0.345 nan 8.280 nan 0.000 0.537 118 Q N -0.627 119.273 119.800 0.167 0.000 2.084 118 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 118 Q C 2.564 178.608 176.000 0.075 0.000 0.978 118 Q CA 1.497 57.358 55.803 0.097 0.000 0.844 118 Q CB -0.308 28.468 28.738 0.064 0.000 0.898 118 Q HN 0.468 nan 8.270 nan 0.000 0.426 119 A N 0.606 123.465 122.820 0.065 0.000 1.898 119 A HA -0.142 4.178 4.320 0.000 0.000 0.216 119 A C 2.031 179.651 177.584 0.059 0.000 1.181 119 A CA 1.067 53.133 52.037 0.048 0.000 0.620 119 A CB -0.619 18.400 19.000 0.031 0.000 0.819 119 A HN 0.287 nan 8.150 nan 0.000 0.442 120 L N -1.672 119.603 121.223 0.088 0.000 2.093 120 L HA 0.055 4.396 4.340 0.000 0.000 0.208 120 L C 1.883 178.798 176.870 0.075 0.000 1.085 120 L CA 1.015 55.910 54.840 0.091 0.000 0.755 120 L CB -0.359 41.784 42.059 0.139 0.000 0.904 120 L HN 0.633 nan 8.230 nan 0.000 0.435 121 G N -0.730 108.117 108.800 0.079 0.000 2.148 121 G HA2 -0.204 3.756 3.960 0.000 0.000 0.203 121 G HA3 -0.204 3.756 3.960 0.000 0.000 0.203 121 G C 0.223 175.145 174.900 0.037 0.000 0.993 121 G CA -0.030 45.101 45.100 0.052 0.000 0.661 121 G HN 0.205 nan 8.290 nan 0.000 0.518 122 T N 3.663 118.243 114.554 0.044 0.000 2.794 122 T HA 0.487 4.837 4.350 0.000 0.000 0.296 122 T C -1.875 172.772 174.700 -0.089 0.000 0.949 122 T CA -0.467 61.601 62.100 -0.053 0.000 1.101 122 T CB 1.770 70.542 68.868 -0.159 0.000 0.905 122 T HN 0.197 nan 8.240 nan 0.000 0.516 123 P HA 0.132 nan 4.420 nan 0.000 0.267 123 P C 1.233 178.469 177.300 -0.105 0.000 1.328 123 P CA -0.141 62.921 63.100 -0.064 0.000 0.990 123 P CB 0.405 32.083 31.700 -0.037 0.000 1.168 124 G N 4.362 113.128 108.800 -0.055 0.000 2.556 124 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 124 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 124 G C 1.654 176.542 174.900 -0.020 0.000 1.156 124 G CA 1.286 46.377 45.100 -0.016 0.000 0.766 124 G HN 0.538 nan 8.290 nan 0.000 0.583 125 S N 0.375 116.068 115.700 -0.012 0.000 2.383 125 S HA -0.112 4.358 4.470 0.000 0.000 0.229 125 S C 2.428 177.012 174.600 -0.027 0.000 1.030 125 S CA 1.858 60.052 58.200 -0.010 0.000 1.002 125 S CB -0.448 62.749 63.200 -0.005 0.000 0.829 125 S HN 0.289 nan 8.310 nan 0.000 0.467 126 S N 1.488 117.161 115.700 -0.045 0.000 2.368 126 S HA 0.004 4.474 4.470 0.000 0.000 0.224 126 S C 1.992 176.547 174.600 -0.075 0.000 1.029 126 S CA 1.132 59.299 58.200 -0.055 0.000 0.988 126 S CB -0.639 62.533 63.200 -0.047 0.000 0.838 126 S HN 0.427 nan 8.310 nan 0.000 0.462 127 V N 2.235 122.084 119.914 -0.108 0.000 2.332 127 V HA -0.236 3.884 4.120 0.000 0.000 0.248 127 V C 2.655 178.736 176.094 -0.022 0.000 1.055 127 V CA 1.762 64.003 62.300 -0.098 0.000 1.038 127 V CB -1.223 30.498 31.823 -0.170 0.000 0.651 127 V HN 0.550 nan 8.190 nan 0.000 0.450 128 A N -0.379 122.438 122.820 -0.005 0.000 1.933 128 A HA -0.140 4.180 4.320 0.000 0.000 0.218 128 A C 2.387 179.969 177.584 -0.003 0.000 1.175 128 A CA 1.919 53.967 52.037 0.019 0.000 0.628 128 A CB -0.600 18.415 19.000 0.023 0.000 0.814 128 A HN 0.345 nan 8.150 nan 0.000 0.444 129 V N -0.071 119.826 119.914 -0.028 0.000 2.295 129 V HA -0.267 3.853 4.120 0.000 0.000 0.246 129 V C 3.070 179.126 176.094 -0.064 0.000 1.049 129 V CA 1.936 64.208 62.300 -0.046 0.000 1.024 129 V CB -1.296 30.492 31.823 -0.058 0.000 0.648 129 V HN 0.618 nan 8.190 nan 0.000 0.447 130 A N -0.018 122.757 122.820 -0.075 0.000 1.883 130 A HA -0.228 4.092 4.320 0.000 0.000 0.217 130 A C 2.186 179.747 177.584 -0.038 0.000 1.186 130 A CA 2.216 54.200 52.037 -0.087 0.000 0.624 130 A CB -0.613 18.332 19.000 -0.091 0.000 0.822 130 A HN 0.515 nan 8.150 nan 0.000 0.444 131 I N -0.693 119.887 120.570 0.016 0.000 2.226 131 I HA -0.249 3.921 4.170 0.000 0.000 0.245 131 I C 2.541 178.660 176.117 0.003 0.000 1.100 131 I CA 1.809 63.163 61.300 0.090 0.000 1.374 131 I CB -0.271 37.819 38.000 0.150 0.000 1.057 131 I HN 0.463 nan 8.210 nan 0.000 0.413 132 E N 1.565 121.748 120.200 -0.028 0.000 2.153 132 E HA -0.223 4.127 4.350 0.000 0.000 0.194 132 E C 2.003 178.513 176.600 -0.151 0.000 0.988 132 E CA 1.589 57.939 56.400 -0.084 0.000 0.811 132 E CB -0.046 29.624 29.700 -0.050 0.000 0.746 132 E HN 0.315 nan 8.360 nan 0.000 0.466 133 K N -0.450 119.874 120.400 -0.127 0.000 2.103 133 K HA -0.016 4.304 4.320 0.000 0.000 0.204 133 K C 2.264 178.754 176.600 -0.183 0.000 1.052 133 K CA 1.485 57.689 56.287 -0.137 0.000 0.945 133 K CB -0.141 32.290 32.500 -0.115 0.000 0.722 133 K HN 0.256 nan 8.250 nan 0.000 0.443 134 M N 0.944 120.433 119.600 -0.184 0.000 2.175 134 M HA -0.168 4.312 4.480 0.000 0.000 0.264 134 M C 2.349 178.285 176.300 -0.606 0.000 1.063 134 M CA 1.437 56.609 55.300 -0.214 0.000 1.119 134 M CB -0.241 32.355 32.600 -0.007 0.000 1.377 134 M HN 0.075 nan 8.290 nan 0.000 0.415 135 K N 1.058 120.865 120.400 -0.990 0.000 2.009 135 K HA -0.209 4.111 4.320 0.000 0.000 0.210 135 K C 1.599 177.822 176.600 -0.629 0.000 1.049 135 K CA 1.834 57.234 56.287 -1.478 0.000 0.929 135 K CB -0.075 31.903 32.500 -0.870 0.000 0.714 135 K HN 0.350 nan 8.250 nan 0.000 0.440 136 E N 0.069 120.048 120.200 -0.369 0.000 2.070 136 E HA -0.235 4.115 4.350 0.000 0.000 0.197 136 E C 2.017 178.515 176.600 -0.170 0.000 1.004 136 E CA 1.489 57.764 56.400 -0.207 0.000 0.805 136 E CB -0.214 29.396 29.700 -0.149 0.000 0.744 136 E HN 0.490 nan 8.360 nan 0.000 0.451 137 A N 0.809 123.525 122.820 -0.174 0.000 1.898 137 A HA -0.155 4.165 4.320 0.000 0.000 0.216 137 A C 2.331 179.865 177.584 -0.084 0.000 1.181 137 A CA 1.645 53.618 52.037 -0.106 0.000 0.620 137 A CB -0.354 18.596 19.000 -0.083 0.000 0.819 137 A HN 0.137 nan 8.150 nan 0.000 0.442 138 S N -0.419 115.210 115.700 -0.117 0.000 2.383 138 S HA -0.094 4.376 4.470 0.000 0.000 0.227 138 S C 1.839 176.442 174.600 0.005 0.000 1.026 138 S CA 1.265 59.458 58.200 -0.011 0.000 0.981 138 S CB -0.392 62.873 63.200 0.108 0.000 0.818 138 S HN 0.312 nan 8.310 nan 0.000 0.472 139 V N 1.532 121.416 119.914 -0.049 0.000 2.427 139 V HA -0.142 3.978 4.120 0.000 0.000 0.248 139 V C 2.635 178.721 176.094 -0.014 0.000 1.051 139 V CA 1.903 64.195 62.300 -0.014 0.000 1.048 139 V CB -0.735 31.060 31.823 -0.047 0.000 0.666 139 V HN 0.577 nan 8.190 nan 0.000 0.456 140 S N -0.476 115.204 115.700 -0.034 0.000 2.368 140 S HA -0.241 4.229 4.470 0.000 0.000 0.225 140 S C 1.833 176.429 174.600 -0.006 0.000 1.030 140 S CA 1.805 59.991 58.200 -0.022 0.000 0.999 140 S CB -0.430 62.750 63.200 -0.032 0.000 0.844 140 S HN 0.635 nan 8.310 nan 0.000 0.459 141 D N 1.194 121.594 120.400 -0.001 0.000 2.144 141 D HA -0.030 4.610 4.640 0.000 0.000 0.199 141 D C 2.192 178.505 176.300 0.021 0.000 0.984 141 D CA 1.279 55.286 54.000 0.012 0.000 0.834 141 D CB -0.462 40.350 40.800 0.020 0.000 0.955 141 D HN 0.531 nan 8.370 nan 0.000 0.465 142 A N 1.048 123.886 122.820 0.029 0.000 1.969 142 A HA -0.141 4.179 4.320 0.000 0.000 0.218 142 A C 1.807 179.406 177.584 0.026 0.000 1.169 142 A CA 1.066 53.125 52.037 0.037 0.000 0.635 142 A CB -0.228 18.805 19.000 0.054 0.000 0.810 142 A HN 0.122 nan 8.150 nan 0.000 0.445 143 N N 0.515 119.225 118.700 0.016 0.000 2.398 143 N HA -0.016 4.724 4.740 0.000 0.000 0.188 143 N C -0.372 175.143 175.510 0.009 0.000 1.122 143 N CA 0.233 53.290 53.050 0.011 0.000 0.866 143 N CB 0.068 38.558 38.487 0.005 0.000 0.970 143 N HN 0.449 nan 8.380 nan 0.000 0.462 144 D N 0.549 120.955 120.400 0.010 0.000 2.316 144 D HA 0.067 4.707 4.640 0.000 0.000 0.245 144 D C 0.837 177.144 176.300 0.011 0.000 1.171 144 D CA -0.112 53.893 54.000 0.008 0.000 0.856 144 D CB 0.956 41.761 40.800 0.008 0.000 1.090 144 D HN 0.065 nan 8.370 nan 0.000 0.476 145 S N 1.946 117.651 115.700 0.009 0.000 2.593 145 S HA -0.008 4.462 4.470 0.000 0.000 0.217 145 S C 0.995 175.601 174.600 0.010 0.000 0.966 145 S CA -0.485 57.721 58.200 0.010 0.000 0.914 145 S CB 0.016 63.221 63.200 0.009 0.000 0.776 145 S HN 0.291 nan 8.310 nan 0.000 0.523 146 S N 1.124 116.829 115.700 0.009 0.000 2.537 146 S HA 0.439 4.909 4.470 0.000 0.000 0.286 146 S C 1.399 176.005 174.600 0.010 0.000 1.299 146 S CA 0.679 58.884 58.200 0.008 0.000 1.067 146 S CB -0.292 62.912 63.200 0.007 0.000 0.864 146 S HN 1.450 nan 8.310 nan 0.000 0.494 147 G N 2.870 111.676 108.800 0.010 0.000 2.159 147 G HA2 -0.214 3.746 3.960 0.000 0.000 0.256 147 G HA3 -0.214 3.746 3.960 0.000 0.000 0.256 147 G C 0.185 175.093 174.900 0.012 0.000 0.977 147 G CA 0.596 45.703 45.100 0.011 0.000 0.652 147 G HN 1.587 nan 8.290 nan 0.000 0.531 148 T N -2.381 112.180 114.554 0.013 0.000 2.900 148 T HA 0.680 5.030 4.350 0.000 0.000 0.303 148 T C -3.085 171.623 174.700 0.013 0.000 1.142 148 T CA -1.357 60.751 62.100 0.014 0.000 1.007 148 T CB 2.789 71.667 68.868 0.017 0.000 1.156 148 T HN 0.034 nan 8.240 nan 0.000 0.490 149 P HA 0.306 nan 4.420 nan 0.000 0.268 149 P C -0.273 177.034 177.300 0.012 0.000 1.205 149 P CA -0.191 62.916 63.100 0.011 0.000 0.771 149 P CB 0.531 32.238 31.700 0.012 0.000 0.858 150 S N 1.460 117.166 115.700 0.010 0.000 2.533 150 S HA 0.528 4.998 4.470 0.000 0.000 0.282 150 S C 0.315 174.921 174.600 0.010 0.000 1.304 150 S CA 0.578 58.783 58.200 0.009 0.000 1.063 150 S CB -0.676 62.528 63.200 0.008 0.000 0.881 150 S HN 0.660 nan 8.310 nan 0.000 0.493 151 G N 2.939 111.746 108.800 0.011 0.000 2.548 151 G HA2 0.378 4.338 3.960 0.000 0.000 0.301 151 G HA3 0.378 4.338 3.960 0.000 0.000 0.301 151 G C -1.999 172.908 174.900 0.011 0.000 1.349 151 G CA -0.769 44.337 45.100 0.011 0.000 0.792 151 G HN 0.614 nan 8.290 nan 0.000 0.481 152 D N -1.274 119.133 120.400 0.011 0.000 2.232 152 D HA 0.538 5.178 4.640 0.000 0.000 0.242 152 D C 0.435 176.743 176.300 0.014 0.000 1.093 152 D CA -0.369 53.637 54.000 0.011 0.000 0.845 152 D CB 1.126 41.932 40.800 0.009 0.000 1.124 152 D HN 0.351 nan 8.370 nan 0.000 0.467 153 C N 2.811 122.120 119.300 0.015 0.000 3.098 153 C HA 0.127 4.587 4.460 0.000 0.000 0.265 153 C C 2.097 177.096 174.990 0.016 0.000 1.572 153 C CA 0.091 59.120 59.018 0.019 0.000 1.788 153 C CB -1.398 26.357 27.740 0.024 0.000 2.982 153 C HN 0.748 nan 8.230 nan 0.000 0.532 154 S N 1.057 116.763 115.700 0.010 0.000 2.374 154 S HA -0.194 4.276 4.470 0.000 0.000 0.227 154 S C 1.833 176.435 174.600 0.002 0.000 1.037 154 S CA 2.098 60.301 58.200 0.006 0.000 1.024 154 S CB -0.483 62.718 63.200 0.002 0.000 0.861 154 S HN 0.533 nan 8.310 nan 0.000 0.456 155 S N 1.924 117.625 115.700 0.002 0.000 2.359 155 S HA 0.077 4.547 4.470 0.000 0.000 0.224 155 S C 1.819 176.417 174.600 -0.004 0.000 1.035 155 S CA 1.451 59.648 58.200 -0.005 0.000 1.018 155 S CB -0.569 62.630 63.200 -0.002 0.000 0.876 155 S HN 0.476 nan 8.310 nan 0.000 0.448 156 L N 0.629 121.859 121.223 0.012 0.000 2.093 156 L HA -0.047 4.293 4.340 0.000 0.000 0.208 156 L C 2.510 179.399 176.870 0.031 0.000 1.085 156 L CA 0.867 55.724 54.840 0.027 0.000 0.755 156 L CB -0.479 41.606 42.059 0.045 0.000 0.904 156 L HN 0.228 nan 8.230 nan 0.000 0.435 157 S N -0.170 115.547 115.700 0.029 0.000 2.402 157 S HA -0.123 4.347 4.470 0.000 0.000 0.229 157 S C 2.149 176.761 174.600 0.021 0.000 1.021 157 S CA 1.112 59.334 58.200 0.037 0.000 0.974 157 S CB -0.168 63.049 63.200 0.028 0.000 0.800 157 S HN 0.490 nan 8.310 nan 0.000 0.484 158 A N 1.237 124.053 122.820 -0.006 0.000 1.929 158 A HA -0.073 4.247 4.320 0.000 0.000 0.216 158 A C 2.015 179.552 177.584 -0.079 0.000 1.176 158 A CA 1.341 53.361 52.037 -0.030 0.000 0.628 158 A CB -0.464 18.516 19.000 -0.033 0.000 0.816 158 A HN 0.552 nan 8.150 nan 0.000 0.444 159 E N -0.433 119.704 120.200 -0.104 0.000 2.051 159 E HA -0.199 4.151 4.350 0.000 0.000 0.192 159 E C 1.941 178.346 176.600 -0.326 0.000 0.991 159 E CA 1.349 57.594 56.400 -0.259 0.000 0.799 159 E CB -0.191 29.412 29.700 -0.161 0.000 0.748 159 E HN 0.453 nan 8.360 nan 0.000 0.449 160 L N 0.586 121.789 121.223 -0.035 0.000 2.042 160 L HA -0.079 4.261 4.340 0.000 0.000 0.210 160 L C 2.235 179.231 176.870 0.210 0.000 1.076 160 L CA 2.454 57.388 54.840 0.158 0.000 0.749 160 L CB -0.889 41.301 42.059 0.219 0.000 0.893 160 L HN 0.191 nan 8.230 nan 0.000 0.432 161 G N -2.142 106.742 108.800 0.139 0.000 2.432 161 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 161 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 161 G C 1.426 176.390 174.900 0.107 0.000 1.135 161 G CA 1.112 46.313 45.100 0.169 0.000 0.767 161 G HN 0.449 nan 8.290 nan 0.000 0.550 162 T N 0.450 114.965 114.554 -0.065 0.000 2.777 162 T HA -0.109 4.241 4.350 0.000 0.000 0.266 162 T C 2.076 176.748 174.700 -0.047 0.000 1.040 162 T CA 1.202 63.231 62.100 -0.118 0.000 1.141 162 T CB -0.312 68.389 68.868 -0.279 0.000 0.868 162 T HN 0.325 nan 8.240 nan 0.000 0.444 163 Y N 0.434 120.750 120.300 0.027 0.000 2.165 163 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 163 Y C 2.081 177.943 175.900 -0.063 0.000 1.155 163 Y CA 0.177 58.245 58.100 -0.054 0.000 1.164 163 Y CB -1.086 37.289 38.460 -0.142 0.000 0.978 163 Y HN 0.181 nan 8.280 nan 0.000 0.513 164 F N 0.577 120.622 119.950 0.158 0.000 2.134 164 F HA -0.219 4.308 4.527 0.000 0.000 0.299 164 F C 2.141 177.977 175.800 0.059 0.000 1.097 164 F CA 1.678 59.732 58.000 0.089 0.000 1.264 164 F CB -0.577 38.456 39.000 0.056 0.000 1.001 164 F HN 0.055 nan 8.300 nan 0.000 0.479 165 D N -0.334 120.205 120.400 0.232 0.000 2.104 165 D HA -0.196 4.444 4.640 0.000 0.000 0.194 165 D C 2.331 178.692 176.300 0.102 0.000 0.994 165 D CA 1.075 55.153 54.000 0.130 0.000 0.830 165 D CB -0.558 40.288 40.800 0.076 0.000 0.959 165 D HN 0.185 nan 8.370 nan 0.000 0.452 166 R N 0.671 121.228 120.500 0.096 0.000 2.113 166 R HA -0.197 4.143 4.340 0.000 0.000 0.244 166 R C 2.155 178.497 176.300 0.069 0.000 1.142 166 R CA 1.768 57.914 56.100 0.076 0.000 0.953 166 R CB -0.179 30.178 30.300 0.096 0.000 0.860 166 R HN 0.148 nan 8.270 nan 0.000 0.438 167 A N 0.380 123.250 122.820 0.083 0.000 1.873 167 A HA -0.075 4.245 4.320 0.000 0.000 0.215 167 A C 2.348 179.989 177.584 0.094 0.000 1.186 167 A CA 1.609 53.690 52.037 0.074 0.000 0.616 167 A CB -0.816 18.230 19.000 0.075 0.000 0.823 167 A HN 0.534 nan 8.150 nan 0.000 0.442 168 A N 0.329 123.219 122.820 0.116 0.000 1.940 168 A HA -0.121 4.199 4.320 0.000 0.000 0.219 168 A C 2.510 180.136 177.584 0.070 0.000 1.176 168 A CA 2.495 54.589 52.037 0.095 0.000 0.631 168 A CB -0.902 18.151 19.000 0.088 0.000 0.814 168 A HN 0.985 nan 8.150 nan 0.000 0.446 169 S N -0.209 115.528 115.700 0.062 0.000 2.395 169 S HA 0.179 4.649 4.470 0.000 0.000 0.225 169 S C 2.067 176.695 174.600 0.046 0.000 1.027 169 S CA 1.038 59.266 58.200 0.047 0.000 0.965 169 S CB -0.590 62.633 63.200 0.038 0.000 0.812 169 S HN 0.875 nan 8.310 nan 0.000 0.482 170 A N 1.831 124.678 122.820 0.045 0.000 2.019 170 A HA 0.088 4.408 4.320 0.000 0.000 0.219 170 A C 2.382 179.996 177.584 0.051 0.000 1.164 170 A CA 1.498 53.555 52.037 0.033 0.000 0.644 170 A CB -0.997 18.012 19.000 0.014 0.000 0.805 170 A HN 1.077 nan 8.150 nan 0.000 0.449 171 V N -2.225 117.744 119.914 0.091 0.000 3.129 171 V HA 0.117 4.237 4.120 0.000 0.000 0.259 171 V C 0.922 177.114 176.094 0.164 0.000 1.116 171 V CA 1.018 63.420 62.300 0.170 0.000 1.127 171 V CB -1.051 30.927 31.823 0.259 0.000 0.742 171 V HN 0.564 nan 8.190 nan 0.000 0.474 172 S N 0.000 115.757 115.700 0.096 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.244 58.200 0.073 0.000 1.107 172 S CB 0.000 63.230 63.200 0.051 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517