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 1n6k_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESPVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 15 G C 0.000 174.910 174.900 0.016 0.000 0.946 15 G CA 0.000 45.109 45.100 0.015 0.000 0.502 16 N N -0.488 118.221 118.700 0.015 0.000 2.203 16 N HA 0.086 4.824 4.740 -0.003 0.000 0.207 16 N C 0.098 175.619 175.510 0.018 0.000 1.130 16 N CA -0.115 52.945 53.050 0.016 0.000 0.861 16 N CB 0.571 39.066 38.487 0.013 0.000 1.005 16 N HN 0.443 nan 8.380 nan 0.000 0.507 17 K N 1.073 121.484 120.400 0.019 0.000 2.144 17 K HA 0.412 4.731 4.320 -0.003 0.000 0.270 17 K C 0.019 176.635 176.600 0.027 0.000 1.005 17 K CA -0.459 55.840 56.287 0.020 0.000 0.932 17 K CB 1.450 33.960 32.500 0.017 0.000 1.021 17 K HN 0.272 nan 8.250 nan 0.000 0.462 18 I N -1.165 119.422 120.570 0.029 0.000 2.533 18 I HA 0.487 4.655 4.170 -0.003 0.000 0.290 18 I C -0.957 175.184 176.117 0.040 0.000 1.056 18 I CA -0.819 60.504 61.300 0.038 0.000 1.057 18 I CB 1.643 39.666 38.000 0.037 0.000 1.240 18 I HN 0.441 nan 8.210 nan 0.000 0.423 19 C N 4.204 123.534 119.300 0.050 0.000 2.712 19 C HA 0.696 5.155 4.460 -0.003 0.000 0.308 19 C C -0.407 174.635 174.990 0.088 0.000 1.201 19 C CA -0.331 58.720 59.018 0.055 0.000 1.554 19 C CB 2.012 29.769 27.740 0.030 0.000 2.117 19 C HN 0.896 nan 8.230 nan 0.000 0.480 20 Q N 1.594 121.460 119.800 0.110 0.000 2.359 20 Q HA 0.801 5.139 4.340 -0.003 0.000 0.274 20 Q C -1.618 174.515 176.000 0.222 0.000 1.074 20 Q CA -0.412 55.472 55.803 0.135 0.000 0.810 20 Q CB 1.965 30.758 28.738 0.090 0.000 1.342 20 Q HN 0.784 nan 8.270 nan 0.000 0.427 21 F N -0.003 119.916 119.950 -0.051 0.000 2.645 21 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 21 F C -1.753 174.079 175.800 0.053 0.000 1.102 21 F CA -1.133 56.855 58.000 -0.020 0.000 0.952 21 F CB 1.482 40.431 39.000 -0.086 0.000 1.326 21 F HN 0.383 nan 8.300 nan 0.000 0.456 22 K N 3.298 123.705 120.400 0.012 0.000 2.183 22 K HA 0.664 4.982 4.320 -0.003 0.000 0.274 22 K C -1.967 174.676 176.600 0.071 0.000 1.009 22 K CA -0.674 55.632 56.287 0.031 0.000 0.888 22 K CB 1.563 34.201 32.500 0.230 0.000 1.078 22 K HN 0.917 nan 8.250 nan 0.000 0.459 23 L N 4.800 126.041 121.223 0.032 0.000 2.386 23 L HA 0.552 4.890 4.340 -0.003 0.000 0.271 23 L C -1.469 175.547 176.870 0.242 0.000 0.993 23 L CA -0.859 54.083 54.840 0.170 0.000 0.819 23 L CB 1.984 44.146 42.059 0.173 0.000 1.294 23 L HN 0.494 nan 8.230 nan 0.000 0.414 24 V N 5.503 125.554 119.914 0.229 0.000 2.604 24 V HA 0.567 4.685 4.120 -0.003 0.000 0.305 24 V C -0.957 175.200 176.094 0.105 0.000 1.043 24 V CA -0.521 61.912 62.300 0.221 0.000 0.888 24 V CB 2.079 34.050 31.823 0.246 0.000 0.995 24 V HN 0.664 nan 8.190 nan 0.000 0.429 25 L N 7.034 128.294 121.223 0.062 0.000 2.307 25 L HA 0.670 5.009 4.340 -0.003 0.000 0.284 25 L C -0.488 176.304 176.870 -0.129 0.000 1.023 25 L CA 0.105 54.932 54.840 -0.023 0.000 0.810 25 L CB 1.616 43.677 42.059 0.003 0.000 1.231 25 L HN 0.508 nan 8.230 nan 0.000 0.423 26 L N 2.205 123.277 121.223 -0.251 0.000 2.371 26 L HA 1.027 5.365 4.340 -0.003 0.000 0.262 26 L C -0.004 176.573 176.870 -0.488 0.000 1.006 26 L CA -0.610 53.876 54.840 -0.590 0.000 0.818 26 L CB 2.349 43.792 42.059 -1.026 0.000 1.354 26 L HN 0.698 nan 8.230 nan 0.000 0.415 27 G N 0.486 108.994 108.800 -0.487 0.000 2.347 27 G HA2 0.110 4.069 3.960 -0.003 0.000 0.303 27 G HA3 0.110 4.069 3.960 -0.003 0.000 0.303 27 G C -1.703 173.331 174.900 0.224 0.000 1.481 27 G CA -0.855 44.248 45.100 0.005 0.000 0.914 27 G HN 0.656 nan 8.290 nan 0.000 0.638 28 E N -0.092 120.294 120.200 0.311 0.000 2.459 28 E HA 0.365 4.713 4.350 -0.003 0.000 0.264 28 E C 0.222 176.931 176.600 0.181 0.000 1.055 28 E CA 0.311 56.862 56.400 0.252 0.000 0.957 28 E CB 0.560 30.383 29.700 0.205 0.000 0.952 28 E HN 0.511 nan 8.360 nan 0.000 0.448 29 S N 3.473 119.274 115.700 0.169 0.000 2.462 29 S HA 0.447 4.916 4.470 -0.003 0.000 0.294 29 S C -2.397 172.275 174.600 0.120 0.000 1.144 29 S CA -1.391 56.892 58.200 0.138 0.000 1.088 29 S CB 1.200 64.493 63.200 0.153 0.000 1.009 29 S HN 0.435 nan 8.310 nan 0.000 0.484 30 P HA 0.273 nan 4.420 nan 0.000 0.280 30 P C 0.300 177.654 177.300 0.090 0.000 1.477 30 P CA -0.643 62.513 63.100 0.094 0.000 1.057 30 P CB 1.107 32.856 31.700 0.083 0.000 1.181 31 V N -0.406 119.564 119.914 0.093 0.000 3.649 31 V HA 0.470 4.588 4.120 -0.003 0.000 0.275 31 V C 1.168 177.300 176.094 0.064 0.000 1.281 31 V CA 0.731 63.083 62.300 0.087 0.000 1.143 31 V CB -0.831 31.058 31.823 0.109 0.000 0.892 31 V HN 0.670 nan 8.190 nan 0.000 0.441 32 G N 0.634 109.474 108.800 0.067 0.000 2.138 32 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.193 32 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.193 32 G C 0.604 175.539 174.900 0.059 0.000 0.998 32 G CA 0.345 45.488 45.100 0.072 0.000 0.668 32 G HN 0.481 nan 8.290 nan 0.000 0.516 33 K N 0.486 120.914 120.400 0.045 0.000 2.009 33 K HA -0.055 4.263 4.320 -0.003 0.000 0.210 33 K C 2.605 179.229 176.600 0.041 0.000 1.049 33 K CA 1.773 58.081 56.287 0.036 0.000 0.929 33 K CB -0.281 32.228 32.500 0.014 0.000 0.714 33 K HN 0.306 nan 8.250 nan 0.000 0.440 34 S N 0.820 116.535 115.700 0.025 0.000 2.399 34 S HA -0.090 4.378 4.470 -0.003 0.000 0.231 34 S C 2.081 176.684 174.600 0.005 0.000 1.022 34 S CA 1.219 59.423 58.200 0.007 0.000 0.983 34 S CB -0.109 63.089 63.200 -0.003 0.000 0.803 34 S HN 0.216 nan 8.310 nan 0.000 0.480 35 S N 1.729 117.448 115.700 0.031 0.000 2.383 35 S HA 0.069 4.537 4.470 -0.003 0.000 0.227 35 S C 1.787 176.443 174.600 0.093 0.000 1.026 35 S CA 0.769 59.006 58.200 0.062 0.000 0.981 35 S CB -0.366 62.941 63.200 0.178 0.000 0.818 35 S HN 0.355 nan 8.310 nan 0.000 0.472 36 L N 0.990 122.274 121.223 0.101 0.000 2.046 36 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 36 L C 2.325 179.286 176.870 0.151 0.000 1.077 36 L CA 0.909 55.834 54.840 0.142 0.000 0.747 36 L CB -0.581 41.570 42.059 0.155 0.000 0.896 36 L HN 0.197 nan 8.230 nan 0.000 0.432 37 V N -0.308 119.669 119.914 0.106 0.000 2.358 37 V HA -0.281 3.837 4.120 -0.003 0.000 0.246 37 V C 2.333 178.383 176.094 -0.072 0.000 1.047 37 V CA 1.588 63.902 62.300 0.023 0.000 1.035 37 V CB -0.373 31.451 31.823 0.002 0.000 0.658 37 V HN 0.324 nan 8.190 nan 0.000 0.452 38 L N 0.465 121.645 121.223 -0.072 0.000 2.046 38 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 38 L C 2.545 179.341 176.870 -0.124 0.000 1.077 38 L CA 2.088 56.849 54.840 -0.133 0.000 0.747 38 L CB -0.621 41.321 42.059 -0.195 0.000 0.896 38 L HN 0.241 nan 8.230 nan 0.000 0.432 39 R N -0.921 119.549 120.500 -0.049 0.000 2.081 39 R HA -0.221 4.117 4.340 -0.003 0.000 0.235 39 R C 2.132 178.395 176.300 -0.061 0.000 1.131 39 R CA 2.048 58.132 56.100 -0.027 0.000 0.960 39 R CB -1.105 29.218 30.300 0.039 0.000 0.856 39 R HN 0.445 nan 8.270 nan 0.000 0.436 40 F N -0.216 119.561 119.950 -0.289 0.000 2.163 40 F HA -0.031 4.494 4.527 -0.002 0.000 0.297 40 F C 1.764 177.296 175.800 -0.445 0.000 1.094 40 F CA 1.353 59.065 58.000 -0.481 0.000 1.290 40 F CB -0.338 38.014 39.000 -1.080 0.000 1.017 40 F HN -0.108 nan 8.300 nan 0.000 0.483 41 V N 0.193 119.804 119.914 -0.505 0.000 2.407 41 V HA -0.164 3.954 4.120 -0.003 0.000 0.245 41 V C 1.811 177.685 176.094 -0.366 0.000 1.041 41 V CA 1.982 63.962 62.300 -0.532 0.000 1.040 41 V CB -0.486 31.116 31.823 -0.367 0.000 0.671 41 V HN 0.231 nan 8.190 nan 0.000 0.455 42 K N -0.488 119.759 120.400 -0.256 0.000 2.402 42 K HA 0.342 4.661 4.320 -0.003 0.000 0.204 42 K C 1.226 177.738 176.600 -0.147 0.000 1.056 42 K CA 0.586 56.763 56.287 -0.183 0.000 1.069 42 K CB 1.062 33.478 32.500 -0.140 0.000 0.888 42 K HN 0.446 nan 8.250 nan 0.000 0.546 43 G N 2.824 111.531 108.800 -0.155 0.000 2.249 43 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.273 43 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.273 43 G C -0.314 174.547 174.900 -0.066 0.000 1.036 43 G CA 0.586 45.625 45.100 -0.102 0.000 0.824 43 G HN 0.385 nan 8.290 nan 0.000 0.504 44 Q N -1.630 118.117 119.800 -0.087 0.000 2.416 44 Q HA 0.820 5.158 4.340 -0.003 0.000 0.279 44 Q C -1.033 174.915 176.000 -0.086 0.000 1.101 44 Q CA -1.100 54.651 55.803 -0.086 0.000 0.830 44 Q CB 2.348 30.995 28.738 -0.153 0.000 1.402 44 Q HN 0.472 nan 8.270 nan 0.000 0.445 45 F N 0.412 120.224 119.950 -0.231 0.000 2.573 45 F HA 0.389 4.914 4.527 -0.003 0.000 0.316 45 F C -1.611 174.114 175.800 -0.126 0.000 1.148 45 F CA -0.396 57.473 58.000 -0.218 0.000 0.940 45 F CB 1.562 40.496 39.000 -0.110 0.000 1.214 45 F HN 0.566 nan 8.300 nan 0.000 0.448 46 H N 4.448 122.948 119.070 -0.950 0.000 2.551 46 H HA 0.205 4.759 4.556 -0.003 0.000 0.321 46 H C 0.435 175.117 175.328 -1.076 0.000 1.028 46 H CA -0.629 54.984 56.048 -0.726 0.000 1.215 46 H CB 1.916 31.473 29.762 -0.342 0.000 1.414 46 H HN 0.704 nan 8.280 nan 0.000 0.480 47 E N 2.793 122.527 120.200 -0.777 0.000 2.209 47 E HA -0.089 4.259 4.350 -0.003 0.000 0.196 47 E C -0.573 175.515 176.600 -0.854 0.000 0.993 47 E CA 1.116 57.013 56.400 -0.838 0.000 0.819 47 E CB 0.152 29.255 29.700 -0.995 0.000 0.745 47 E HN 0.494 nan 8.360 nan 0.000 0.477 48 F N 0.807 120.683 119.950 -0.122 0.000 2.363 48 F HA 0.353 4.879 4.527 -0.003 0.000 0.366 48 F C -0.101 175.653 175.800 -0.077 0.000 1.083 48 F CA -1.065 56.889 58.000 -0.076 0.000 1.176 48 F CB 0.966 39.927 39.000 -0.065 0.000 1.432 48 F HN -0.239 nan 8.300 nan 0.000 0.482 49 Q N 2.261 122.078 119.800 0.029 0.000 2.278 49 Q HA 0.279 4.617 4.340 -0.003 0.000 0.257 49 Q C -0.366 175.664 176.000 0.051 0.000 0.928 49 Q CA -0.609 55.213 55.803 0.032 0.000 0.932 49 Q CB 1.162 29.883 28.738 -0.029 0.000 1.221 49 Q HN 0.439 nan 8.270 nan 0.000 0.434 50 E N 2.034 122.263 120.200 0.049 0.000 2.384 50 E HA 0.127 4.475 4.350 -0.003 0.000 0.266 50 E C -0.860 175.765 176.600 0.042 0.000 1.012 50 E CA 0.255 56.681 56.400 0.044 0.000 0.901 50 E CB 0.782 30.500 29.700 0.031 0.000 0.967 50 E HN 0.573 nan 8.360 nan 0.000 0.435 51 S N 2.975 118.705 115.700 0.051 0.000 2.549 51 S HA 0.078 4.547 4.470 -0.003 0.000 0.286 51 S C -0.372 174.251 174.600 0.038 0.000 1.314 51 S CA -0.302 57.932 58.200 0.057 0.000 1.062 51 S CB 0.101 63.350 63.200 0.082 0.000 0.865 51 S HN 0.548 nan 8.310 nan 0.000 0.498 52 T N 5.705 120.267 114.554 0.014 0.000 2.907 52 T HA 0.340 4.688 4.350 -0.003 0.000 0.298 52 T C 0.054 174.699 174.700 -0.092 0.000 1.017 52 T CA -0.045 62.033 62.100 -0.037 0.000 1.118 52 T CB 0.149 68.980 68.868 -0.062 0.000 0.948 52 T HN 0.541 nan 8.240 nan 0.000 0.531 53 I N 2.933 123.435 120.570 -0.113 0.000 2.354 53 I HA 0.456 4.624 4.170 -0.003 0.000 0.286 53 I C 1.237 177.170 176.117 -0.306 0.000 1.007 53 I CA -0.119 61.082 61.300 -0.166 0.000 1.167 53 I CB 0.735 38.749 38.000 0.023 0.000 1.320 53 I HN 0.935 nan 8.210 nan 0.000 0.458 54 G N 5.308 113.628 108.800 -0.801 0.000 4.886 54 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.305 54 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.305 54 G C 0.037 174.744 174.900 -0.321 0.000 1.483 54 G CA 0.227 45.068 45.100 -0.432 0.000 1.029 54 G HN 1.211 nan 8.290 nan 0.000 0.746 55 A N -1.055 121.654 122.820 -0.185 0.000 2.601 55 A HA 1.018 5.337 4.320 -0.003 0.000 0.291 55 A C -0.400 177.185 177.584 0.002 0.000 1.075 55 A CA 0.703 52.621 52.037 -0.198 0.000 0.671 55 A CB 0.681 19.311 19.000 -0.616 0.000 1.277 55 A HN 2.533 nan 8.150 nan 0.000 0.417 56 A N -0.062 122.774 122.820 0.028 0.000 2.454 56 A HA 0.866 5.185 4.320 -0.003 0.000 0.302 56 A C -1.454 176.123 177.584 -0.012 0.000 1.079 56 A CA -0.416 51.635 52.037 0.024 0.000 0.731 56 A CB 1.130 20.117 19.000 -0.022 0.000 1.299 56 A HN 1.824 nan 8.150 nan 0.000 0.413 57 F N 1.450 121.227 119.950 -0.288 0.000 2.507 57 F HA 0.805 5.330 4.527 -0.003 0.000 0.325 57 F C -1.115 174.490 175.800 -0.325 0.000 1.116 57 F CA -0.723 56.967 58.000 -0.517 0.000 0.930 57 F CB 1.292 39.788 39.000 -0.840 0.000 1.146 57 F HN 0.521 nan 8.300 nan 0.000 0.447 58 L N 3.659 124.242 121.223 -1.066 0.000 2.409 58 L HA 0.691 5.029 4.340 -0.003 0.000 0.255 58 L C -0.862 175.473 176.870 -0.893 0.000 1.027 58 L CA -0.943 53.467 54.840 -0.715 0.000 0.834 58 L CB 2.909 44.731 42.059 -0.394 0.000 1.426 58 L HN 0.700 nan 8.230 nan 0.000 0.411 59 T N -1.152 113.106 114.554 -0.493 0.000 2.906 59 T HA 0.772 5.120 4.350 -0.003 0.000 0.295 59 T C -0.971 173.583 174.700 -0.243 0.000 1.061 59 T CA -0.807 61.094 62.100 -0.331 0.000 1.000 59 T CB 2.546 71.317 68.868 -0.162 0.000 1.103 59 T HN 0.462 nan 8.240 nan 0.000 0.486 60 Q N 0.218 119.921 119.800 -0.163 0.000 2.353 60 Q HA 0.598 4.936 4.340 -0.003 0.000 0.275 60 Q C -1.764 174.224 176.000 -0.019 0.000 1.029 60 Q CA -0.313 55.341 55.803 -0.249 0.000 0.848 60 Q CB 2.360 30.707 28.738 -0.652 0.000 1.390 60 Q HN 0.871 nan 8.270 nan 0.000 0.401 61 T N 2.532 117.058 114.554 -0.046 0.000 2.824 61 T HA 0.749 5.097 4.350 -0.003 0.000 0.282 61 T C -0.739 173.995 174.700 0.057 0.000 0.993 61 T CA -0.247 61.904 62.100 0.086 0.000 0.967 61 T CB 1.045 69.938 68.868 0.042 0.000 0.960 61 T HN 0.647 nan 8.240 nan 0.000 0.441 62 V N -0.460 119.567 119.914 0.188 0.000 3.158 62 V HA 0.809 4.927 4.120 -0.003 0.000 0.311 62 V C -0.491 175.693 176.094 0.149 0.000 1.181 62 V CA -1.165 61.227 62.300 0.153 0.000 1.054 62 V CB 1.623 33.606 31.823 0.265 0.000 1.085 62 V HN 0.998 nan 8.190 nan 0.000 0.446 63 C N 3.592 122.959 119.300 0.111 0.000 2.273 63 C HA 0.709 5.167 4.460 -0.003 0.000 0.328 63 C C -0.385 174.666 174.990 0.102 0.000 1.275 63 C CA -0.516 58.554 59.018 0.088 0.000 1.704 63 C CB -0.308 27.464 27.740 0.054 0.000 2.326 63 C HN 0.992 nan 8.230 nan 0.000 0.517 64 L N 8.132 129.412 121.223 0.095 0.000 2.384 64 L HA 0.392 4.730 4.340 -0.003 0.000 0.261 64 L C 0.247 177.147 176.870 0.051 0.000 1.024 64 L CA 0.706 55.596 54.840 0.083 0.000 0.899 64 L CB 0.030 42.144 42.059 0.093 0.000 1.243 64 L HN 0.984 nan 8.230 nan 0.000 0.449 65 D N 2.278 122.704 120.400 0.043 0.000 4.344 65 D HA -0.289 4.349 4.640 -0.003 0.000 0.144 65 D C 0.561 176.877 176.300 0.027 0.000 0.730 65 D CA 2.102 56.119 54.000 0.029 0.000 1.156 65 D CB -0.345 40.469 40.800 0.022 0.000 0.570 65 D HN 0.809 nan 8.370 nan 0.000 0.533 66 D N 0.950 121.363 120.400 0.022 0.000 2.424 66 D HA 0.137 4.776 4.640 -0.003 0.000 0.220 66 D C -0.280 176.034 176.300 0.023 0.000 1.150 66 D CA 0.263 54.275 54.000 0.020 0.000 0.831 66 D CB 0.170 40.978 40.800 0.015 0.000 0.981 66 D HN 0.198 nan 8.370 nan 0.000 0.500 67 T N -0.180 114.392 114.554 0.030 0.000 2.861 67 T HA 0.381 4.729 4.350 -0.003 0.000 0.287 67 T C -0.471 174.260 174.700 0.051 0.000 1.003 67 T CA -0.452 61.669 62.100 0.034 0.000 0.977 67 T CB 2.043 70.927 68.868 0.026 0.000 0.996 67 T HN -0.172 nan 8.240 nan 0.000 0.448 68 T N 2.968 117.553 114.554 0.053 0.000 2.727 68 T HA 0.416 4.765 4.350 -0.003 0.000 0.298 68 T C 0.018 174.770 174.700 0.087 0.000 0.942 68 T CA -0.355 61.786 62.100 0.069 0.000 0.997 68 T CB 0.160 69.060 68.868 0.054 0.000 0.917 68 T HN 0.327 nan 8.240 nan 0.000 0.487 69 V N 5.025 125.017 119.914 0.130 0.000 2.370 69 V HA 0.415 4.534 4.120 -0.003 0.000 0.279 69 V C 0.302 176.530 176.094 0.224 0.000 1.029 69 V CA -0.835 61.553 62.300 0.147 0.000 0.870 69 V CB 1.398 33.302 31.823 0.135 0.000 0.984 69 V HN 0.671 nan 8.190 nan 0.000 0.451 70 K N 4.772 125.271 120.400 0.165 0.000 2.265 70 K HA 0.541 4.860 4.320 -0.003 0.000 0.267 70 K C -1.298 175.366 176.600 0.106 0.000 0.994 70 K CA -0.443 55.952 56.287 0.180 0.000 0.860 70 K CB 0.796 33.357 32.500 0.102 0.000 1.099 70 K HN 0.491 nan 8.250 nan 0.000 0.448 71 F N 2.840 122.767 119.950 -0.038 0.000 2.410 71 F HA 0.233 4.758 4.527 -0.003 0.000 0.349 71 F C 0.509 176.140 175.800 -0.282 0.000 1.117 71 F CA -0.581 57.255 58.000 -0.273 0.000 1.104 71 F CB 1.402 40.356 39.000 -0.076 0.000 1.122 71 F HN 0.361 nan 8.300 nan 0.000 0.483 72 E N 5.303 125.399 120.200 -0.173 0.000 2.092 72 E HA 0.382 4.730 4.350 -0.003 0.000 0.271 72 E C -0.741 175.724 176.600 -0.225 0.000 0.919 72 E CA -0.344 55.971 56.400 -0.142 0.000 0.760 72 E CB 1.659 31.452 29.700 0.155 0.000 1.106 72 E HN 0.500 nan 8.360 nan 0.000 0.408 73 I N 2.734 122.966 120.570 -0.563 0.000 2.362 73 I HA 0.283 4.452 4.170 -0.003 0.000 0.289 73 I C -0.633 175.256 176.117 -0.381 0.000 0.994 73 I CA -0.777 60.334 61.300 -0.317 0.000 1.158 73 I CB 0.912 38.785 38.000 -0.211 0.000 1.315 73 I HN 0.371 nan 8.210 nan 0.000 0.451 74 W N 5.164 126.465 121.300 0.001 0.000 2.314 74 W HA 0.261 4.919 4.660 -0.004 0.000 0.310 74 W C -0.001 176.470 176.519 -0.081 0.000 1.075 74 W CA -0.345 57.010 57.345 0.017 0.000 1.253 74 W CB 0.989 30.504 29.460 0.091 0.000 1.238 74 W HN 0.361 nan 8.180 nan 0.000 0.440 75 D N 3.497 123.955 120.400 0.096 0.000 2.443 75 D HA 0.125 4.763 4.640 -0.003 0.000 0.221 75 D C 0.197 176.461 176.300 -0.060 0.000 1.097 75 D CA -0.190 53.815 54.000 0.007 0.000 0.865 75 D CB 0.656 41.440 40.800 -0.026 0.000 1.034 75 D HN 0.246 nan 8.370 nan 0.000 0.511 76 T N 0.638 115.131 114.554 -0.101 0.000 2.904 76 T HA 0.644 4.992 4.350 -0.003 0.000 0.290 76 T C 0.441 175.067 174.700 -0.123 0.000 1.018 76 T CA -0.959 61.035 62.100 -0.176 0.000 1.075 76 T CB 1.459 70.238 68.868 -0.147 0.000 0.986 76 T HN 0.365 nan 8.240 nan 0.000 0.523 77 A N 1.426 124.139 122.820 -0.177 0.000 2.409 77 A HA 0.591 4.909 4.320 -0.003 0.000 0.262 77 A C 1.431 179.062 177.584 0.079 0.000 1.113 77 A CA -0.303 51.648 52.037 -0.144 0.000 0.790 77 A CB -0.074 18.580 19.000 -0.577 0.000 1.046 77 A HN 1.185 nan 8.150 nan 0.000 0.496 78 G N 1.372 110.266 108.800 0.157 0.000 2.880 78 G HA2 0.212 4.171 3.960 -0.003 0.000 0.209 78 G HA3 0.212 4.171 3.960 -0.003 0.000 0.209 78 G C 0.552 175.649 174.900 0.329 0.000 1.157 78 G CA -0.002 45.246 45.100 0.247 0.000 0.779 78 G HN 0.749 nan 8.290 nan 0.000 0.539 79 Q N 0.087 120.114 119.800 0.378 0.000 2.395 79 Q HA 0.243 4.582 4.340 -0.003 0.000 0.271 79 Q C 1.286 177.425 176.000 0.231 0.000 1.026 79 Q CA -0.056 55.909 55.803 0.270 0.000 0.900 79 Q CB 1.101 29.964 28.738 0.208 0.000 1.266 79 Q HN 0.217 nan 8.270 nan 0.000 0.430 80 E N 2.230 122.506 120.200 0.127 0.000 2.171 80 E HA -0.263 4.086 4.350 -0.003 0.000 0.197 80 E C 1.360 178.014 176.600 0.090 0.000 0.997 80 E CA 1.773 58.238 56.400 0.109 0.000 0.810 80 E CB 0.075 29.811 29.700 0.060 0.000 0.738 80 E HN 0.610 nan 8.360 nan 0.000 0.467 81 R N -1.074 119.393 120.500 -0.055 0.000 2.293 81 R HA -0.141 4.197 4.340 -0.003 0.000 0.219 81 R C 1.134 177.324 176.300 -0.184 0.000 1.091 81 R CA 1.526 57.520 56.100 -0.177 0.000 1.004 81 R CB -0.571 29.528 30.300 -0.335 0.000 0.865 81 R HN 0.298 nan 8.270 nan 0.000 0.469 82 Y N -0.681 119.725 120.300 0.178 0.000 2.458 82 Y HA 0.132 4.681 4.550 -0.003 0.000 0.256 82 Y C 1.996 178.075 175.900 0.298 0.000 1.159 82 Y CA -0.163 58.060 58.100 0.205 0.000 1.261 82 Y CB -0.065 38.513 38.460 0.198 0.000 1.119 82 Y HN 0.230 nan 8.280 nan 0.000 0.524 83 H N 0.295 119.542 119.070 0.294 0.000 2.353 83 H HA -0.213 4.341 4.556 -0.003 0.000 0.298 83 H C 2.315 177.783 175.328 0.234 0.000 1.103 83 H CA 1.386 57.615 56.048 0.302 0.000 1.293 83 H CB 0.303 30.145 29.762 0.134 0.000 1.372 83 H HN 0.382 nan 8.280 nan 0.000 0.501 84 S N 0.087 115.920 115.700 0.223 0.000 2.474 84 S HA -0.081 4.387 4.470 -0.003 0.000 0.235 84 S C 1.919 176.562 174.600 0.071 0.000 0.997 84 S CA 0.793 59.035 58.200 0.070 0.000 0.949 84 S CB -0.315 62.895 63.200 0.018 0.000 0.766 84 S HN 0.427 nan 8.310 nan 0.000 0.517 85 L N 0.606 121.922 121.223 0.155 0.000 2.446 85 L HA 0.250 4.588 4.340 -0.003 0.000 0.219 85 L C 2.960 179.804 176.870 -0.043 0.000 1.116 85 L CA 0.524 55.395 54.840 0.051 0.000 0.844 85 L CB -0.715 41.470 42.059 0.210 0.000 0.970 85 L HN 0.398 nan 8.230 nan 0.000 0.457 86 A N 1.416 124.343 122.820 0.177 0.000 1.927 86 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 86 A C -0.108 177.225 177.584 -0.418 0.000 1.185 86 A CA 1.868 54.016 52.037 0.184 0.000 0.639 86 A CB -1.742 17.653 19.000 0.659 0.000 0.820 86 A HN 0.269 nan 8.150 nan 0.000 0.451 87 P HA -0.141 nan 4.420 nan 0.000 0.220 87 P C 1.488 178.329 177.300 -0.764 0.000 1.148 87 P CA 0.994 63.395 63.100 -1.165 0.000 0.803 87 P CB -0.127 31.222 31.700 -0.584 0.000 0.782 88 M N -2.502 116.679 119.600 -0.700 0.000 2.279 88 M HA -0.126 4.352 4.480 -0.003 0.000 0.264 88 M C 1.532 177.256 176.300 -0.959 0.000 1.062 88 M CA 1.779 56.596 55.300 -0.804 0.000 1.099 88 M CB -1.337 30.679 32.600 -0.974 0.000 1.394 88 M HN 0.156 nan 8.290 nan 0.000 0.426 89 Y N -1.586 118.437 120.300 -0.462 0.000 2.479 89 Y HA -0.116 4.432 4.550 -0.003 0.000 0.283 89 Y C 2.162 177.945 175.900 -0.195 0.000 1.109 89 Y CA 0.254 58.053 58.100 -0.501 0.000 1.239 89 Y CB -0.317 37.911 38.460 -0.387 0.000 1.108 89 Y HN 0.276 nan 8.280 nan 0.000 0.548 90 Y N -0.468 119.839 120.300 0.013 0.000 2.510 90 Y HA 0.287 4.836 4.550 -0.002 0.000 0.273 90 Y C 2.019 177.941 175.900 0.036 0.000 1.119 90 Y CA -0.677 57.455 58.100 0.053 0.000 1.286 90 Y CB -0.831 37.677 38.460 0.080 0.000 1.061 90 Y HN -0.168 nan 8.280 nan 0.000 0.542 91 R N 1.369 121.908 120.500 0.066 0.000 2.112 91 R HA -0.120 4.218 4.340 -0.003 0.000 0.242 91 R C 1.960 178.331 176.300 0.117 0.000 1.137 91 R CA 2.217 58.373 56.100 0.094 0.000 0.944 91 R CB -0.952 29.307 30.300 -0.069 0.000 0.857 91 R HN 0.523 nan 8.270 nan 0.000 0.435 92 G N -1.286 107.565 108.800 0.085 0.000 3.523 92 G HA2 0.442 4.400 3.960 -0.003 0.000 0.270 92 G HA3 0.442 4.400 3.960 -0.003 0.000 0.270 92 G C -0.474 174.518 174.900 0.154 0.000 1.134 92 G CA 0.101 45.265 45.100 0.107 0.000 0.825 92 G HN 0.487 nan 8.290 nan 0.000 0.534 93 A N -0.211 122.720 122.820 0.186 0.000 2.388 93 A HA 0.548 4.866 4.320 -0.003 0.000 0.257 93 A C 1.014 178.717 177.584 0.198 0.000 1.095 93 A CA -0.247 51.921 52.037 0.217 0.000 0.791 93 A CB 0.800 19.945 19.000 0.242 0.000 1.029 93 A HN 0.233 nan 8.150 nan 0.000 0.489 94 Q N 0.194 120.139 119.800 0.242 0.000 2.402 94 Q HA 0.418 4.756 4.340 -0.003 0.000 0.206 94 Q C 0.341 176.462 176.000 0.201 0.000 0.919 94 Q CA 1.264 57.196 55.803 0.216 0.000 0.923 94 Q CB 0.473 29.371 28.738 0.266 0.000 1.048 94 Q HN 0.924 nan 8.270 nan 0.000 0.515 95 A N -0.743 122.239 122.820 0.270 0.000 2.606 95 A HA 0.889 5.207 4.320 -0.003 0.000 0.293 95 A C -1.621 176.075 177.584 0.187 0.000 1.082 95 A CA -0.276 51.890 52.037 0.215 0.000 0.685 95 A CB 1.352 20.534 19.000 0.304 0.000 1.284 95 A HN 0.061 nan 8.150 nan 0.000 0.408 96 A N 0.532 123.419 122.820 0.111 0.000 2.475 96 A HA 0.812 5.130 4.320 -0.003 0.000 0.301 96 A C -1.210 176.387 177.584 0.021 0.000 1.059 96 A CA -0.381 51.699 52.037 0.072 0.000 0.710 96 A CB 0.986 20.010 19.000 0.040 0.000 1.288 96 A HN 0.839 nan 8.150 nan 0.000 0.408 97 I N 2.026 122.586 120.570 -0.016 0.000 2.410 97 I HA 0.333 4.502 4.170 -0.003 0.000 0.286 97 I C -0.808 175.288 176.117 -0.034 0.000 1.009 97 I CA -0.838 60.427 61.300 -0.059 0.000 1.111 97 I CB 1.852 39.749 38.000 -0.172 0.000 1.262 97 I HN 0.307 nan 8.210 nan 0.000 0.443 98 V N 7.455 127.383 119.914 0.023 0.000 2.383 98 V HA 0.323 4.441 4.120 -0.003 0.000 0.275 98 V C 0.152 176.320 176.094 0.124 0.000 1.036 98 V CA -0.521 61.810 62.300 0.050 0.000 0.889 98 V CB 1.647 33.553 31.823 0.137 0.000 0.985 98 V HN 0.386 nan 8.190 nan 0.000 0.459 99 V N 6.418 126.389 119.914 0.096 0.000 2.513 99 V HA 0.590 4.709 4.120 -0.003 0.000 0.299 99 V C -0.516 175.715 176.094 0.229 0.000 1.035 99 V CA -0.667 61.700 62.300 0.111 0.000 0.889 99 V CB 1.378 33.219 31.823 0.030 0.000 0.988 99 V HN 0.870 nan 8.190 nan 0.000 0.440 100 Y N 0.744 121.133 120.300 0.149 0.000 2.662 100 Y HA 0.844 5.392 4.550 -0.004 0.000 0.335 100 Y C -0.777 175.196 175.900 0.121 0.000 1.066 100 Y CA -1.529 56.667 58.100 0.161 0.000 1.116 100 Y CB 1.435 40.036 38.460 0.236 0.000 1.308 100 Y HN 0.519 nan 8.280 nan 0.000 0.502 101 D N 1.463 121.980 120.400 0.195 0.000 2.303 101 D HA 0.172 4.810 4.640 -0.003 0.000 0.236 101 D C 0.752 177.139 176.300 0.146 0.000 1.068 101 D CA -0.751 53.290 54.000 0.067 0.000 0.830 101 D CB 1.275 42.137 40.800 0.103 0.000 1.109 101 D HN 0.789 nan 8.370 nan 0.000 0.496 102 I N 1.483 122.062 120.570 0.014 0.000 2.850 102 I HA -0.097 4.071 4.170 -0.003 0.000 0.266 102 I C 1.230 177.410 176.117 0.105 0.000 1.257 102 I CA 1.352 62.721 61.300 0.114 0.000 1.465 102 I CB -0.466 37.568 38.000 0.058 0.000 1.091 102 I HN 0.346 nan 8.210 nan 0.000 0.467 103 T N -2.142 112.462 114.554 0.084 0.000 3.086 103 T HA 0.148 4.496 4.350 -0.003 0.000 0.250 103 T C 0.538 175.287 174.700 0.081 0.000 1.074 103 T CA -0.309 61.832 62.100 0.067 0.000 0.988 103 T CB -0.459 68.439 68.868 0.049 0.000 0.988 103 T HN 0.407 nan 8.240 nan 0.000 0.530 104 N N 1.300 120.072 118.700 0.120 0.000 2.617 104 N HA 0.189 4.928 4.740 -0.003 0.000 0.263 104 N C 0.395 175.993 175.510 0.146 0.000 1.074 104 N CA -0.496 52.626 53.050 0.120 0.000 0.841 104 N CB 1.908 40.471 38.487 0.127 0.000 1.221 104 N HN 0.364 nan 8.380 nan 0.000 0.529 105 E N 1.900 122.163 120.200 0.105 0.000 2.110 105 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 105 E C 0.909 177.579 176.600 0.117 0.000 0.988 105 E CA 0.980 57.448 56.400 0.115 0.000 0.804 105 E CB 0.246 29.992 29.700 0.077 0.000 0.745 105 E HN 0.584 nan 8.360 nan 0.000 0.458 106 E N 0.627 120.876 120.200 0.082 0.000 2.110 106 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 106 E C 2.065 178.708 176.600 0.072 0.000 0.988 106 E CA 1.497 57.929 56.400 0.053 0.000 0.804 106 E CB -0.143 29.583 29.700 0.043 0.000 0.745 106 E HN 0.338 nan 8.360 nan 0.000 0.458 107 S N -0.239 115.541 115.700 0.134 0.000 2.423 107 S HA -0.129 4.339 4.470 -0.003 0.000 0.231 107 S C 1.978 176.705 174.600 0.212 0.000 1.014 107 S CA 0.767 59.080 58.200 0.187 0.000 0.965 107 S CB -0.651 62.693 63.200 0.241 0.000 0.785 107 S HN 0.310 nan 8.310 nan 0.000 0.495 108 F N 3.077 122.988 119.950 -0.065 0.000 2.146 108 F HA 0.252 4.777 4.527 -0.004 0.000 0.298 108 F C 2.484 178.091 175.800 -0.321 0.000 1.096 108 F CA 0.495 58.251 58.000 -0.407 0.000 1.275 108 F CB -1.066 37.574 39.000 -0.601 0.000 1.008 108 F HN 0.281 nan 8.300 nan 0.000 0.480 109 A N 0.476 123.130 122.820 -0.276 0.000 1.902 109 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 109 A C 2.252 179.683 177.584 -0.255 0.000 1.181 109 A CA 1.798 53.618 52.037 -0.362 0.000 0.623 109 A CB -0.785 18.097 19.000 -0.197 0.000 0.818 109 A HN 0.383 nan 8.150 nan 0.000 0.443 110 R N 0.250 120.681 120.500 -0.115 0.000 2.081 110 R HA -0.043 4.296 4.340 -0.003 0.000 0.235 110 R C 2.113 178.414 176.300 0.002 0.000 1.131 110 R CA 1.913 57.971 56.100 -0.070 0.000 0.960 110 R CB -0.848 29.473 30.300 0.035 0.000 0.856 110 R HN 0.392 nan 8.270 nan 0.000 0.436 111 A N 0.752 123.613 122.820 0.068 0.000 1.940 111 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 111 A C 1.959 179.572 177.584 0.049 0.000 1.176 111 A CA 1.791 53.937 52.037 0.181 0.000 0.631 111 A CB -0.435 18.681 19.000 0.194 0.000 0.814 111 A HN 0.411 nan 8.150 nan 0.000 0.446 112 K N -0.299 119.960 120.400 -0.235 0.000 2.097 112 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 112 K C 1.533 178.091 176.600 -0.069 0.000 1.049 112 K CA 1.296 57.445 56.287 -0.231 0.000 0.933 112 K CB -0.214 31.949 32.500 -0.562 0.000 0.717 112 K HN 0.413 nan 8.250 nan 0.000 0.442 113 N N 0.047 118.673 118.700 -0.124 0.000 2.270 113 N HA -0.120 4.618 4.740 -0.003 0.000 0.181 113 N C 1.471 176.924 175.510 -0.096 0.000 1.016 113 N CA 0.957 53.922 53.050 -0.143 0.000 0.870 113 N CB -0.171 38.174 38.487 -0.238 0.000 0.979 113 N HN 0.314 nan 8.380 nan 0.000 0.431 114 W N 1.081 122.365 121.300 -0.026 0.000 2.381 114 W HA -0.079 4.578 4.660 -0.004 0.000 0.301 114 W C 2.216 178.723 176.519 -0.019 0.000 1.205 114 W CA 0.307 57.647 57.345 -0.010 0.000 1.285 114 W CB -0.369 29.095 29.460 0.008 0.000 1.133 114 W HN -0.190 nan 8.180 nan 0.000 0.521 115 V N 0.772 120.831 119.914 0.242 0.000 2.332 115 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 115 V C 2.131 178.272 176.094 0.079 0.000 1.055 115 V CA 1.895 64.284 62.300 0.147 0.000 1.038 115 V CB -0.766 31.161 31.823 0.174 0.000 0.651 115 V HN 0.174 nan 8.190 nan 0.000 0.450 116 K N -0.245 120.192 120.400 0.061 0.000 2.057 116 K HA -0.250 4.068 4.320 -0.003 0.000 0.207 116 K C 2.249 178.859 176.600 0.017 0.000 1.049 116 K CA 1.860 58.160 56.287 0.023 0.000 0.931 116 K CB -0.191 32.309 32.500 -0.000 0.000 0.714 116 K HN 0.580 nan 8.250 nan 0.000 0.440 117 E N 1.132 121.353 120.200 0.035 0.000 2.077 117 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 117 E C 1.987 178.557 176.600 -0.050 0.000 0.989 117 E CA 0.849 57.274 56.400 0.042 0.000 0.800 117 E CB 0.021 29.802 29.700 0.135 0.000 0.746 117 E HN 0.207 nan 8.360 nan 0.000 0.452 118 L N 0.411 121.580 121.223 -0.090 0.000 2.056 118 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 118 L C 2.680 179.490 176.870 -0.100 0.000 1.078 118 L CA 1.310 56.021 54.840 -0.215 0.000 0.749 118 L CB -0.363 41.608 42.059 -0.147 0.000 0.901 118 L HN 0.201 nan 8.230 nan 0.000 0.433 119 Q N -0.382 119.394 119.800 -0.041 0.000 2.291 119 Q HA -0.166 4.172 4.340 -0.003 0.000 0.206 119 Q C 2.208 178.200 176.000 -0.012 0.000 0.976 119 Q CA 1.169 56.958 55.803 -0.022 0.000 0.875 119 Q CB 0.037 28.765 28.738 -0.016 0.000 0.927 119 Q HN 0.479 nan 8.270 nan 0.000 0.450 120 R N -0.727 119.768 120.500 -0.008 0.000 2.175 120 R HA 0.053 4.391 4.340 -0.003 0.000 0.202 120 R C 1.516 177.834 176.300 0.029 0.000 1.018 120 R CA 0.566 56.672 56.100 0.010 0.000 1.029 120 R CB 0.464 30.773 30.300 0.014 0.000 0.959 120 R HN 0.111 nan 8.270 nan 0.000 0.480 121 Q N -0.814 119.007 119.800 0.035 0.000 2.245 121 Q HA 0.338 4.676 4.340 -0.003 0.000 0.236 121 Q C 0.233 176.331 176.000 0.164 0.000 0.842 121 Q CA 0.119 55.991 55.803 0.114 0.000 0.945 121 Q CB 1.533 30.403 28.738 0.220 0.000 1.122 121 Q HN 0.143 nan 8.270 nan 0.000 0.506 122 A N 1.005 123.848 122.820 0.038 0.000 2.274 122 A HA 0.486 4.804 4.320 -0.003 0.000 0.297 122 A C 0.228 177.860 177.584 0.080 0.000 1.191 122 A CA -0.265 51.826 52.037 0.090 0.000 0.889 122 A CB 0.365 19.325 19.000 -0.067 0.000 1.294 122 A HN 0.080 nan 8.150 nan 0.000 0.506 123 S N 0.421 116.176 115.700 0.091 0.000 2.552 123 S HA 0.158 4.626 4.470 -0.003 0.000 0.289 123 S C -1.029 173.595 174.600 0.041 0.000 1.304 123 S CA -0.439 57.802 58.200 0.067 0.000 1.063 123 S CB 0.376 63.620 63.200 0.073 0.000 0.848 123 S HN 0.456 nan 8.310 nan 0.000 0.499 124 P HA -0.059 nan 4.420 nan 0.000 0.222 124 P C 0.095 177.403 177.300 0.013 0.000 1.147 124 P CA 1.132 64.243 63.100 0.018 0.000 0.790 124 P CB -0.240 31.470 31.700 0.016 0.000 0.780 125 N N -0.636 118.076 118.700 0.020 0.000 2.268 125 N HA 0.151 4.890 4.740 -0.003 0.000 0.204 125 N C 0.726 176.247 175.510 0.018 0.000 1.124 125 N CA -0.418 52.641 53.050 0.014 0.000 0.838 125 N CB 0.084 38.579 38.487 0.014 0.000 0.994 125 N HN 0.172 nan 8.380 nan 0.000 0.489 126 I N 1.595 122.182 120.570 0.027 0.000 2.752 126 I HA -0.040 4.128 4.170 -0.003 0.000 0.287 126 I C -0.296 175.833 176.117 0.019 0.000 1.188 126 I CA -0.044 61.278 61.300 0.037 0.000 1.427 126 I CB 0.676 38.703 38.000 0.045 0.000 1.365 126 I HN -0.220 nan 8.210 nan 0.000 0.585 127 V N 8.855 128.782 119.914 0.021 0.000 2.383 127 V HA 0.300 4.419 4.120 -0.003 0.000 0.275 127 V C 0.228 176.333 176.094 0.018 0.000 1.036 127 V CA -0.291 62.010 62.300 0.002 0.000 0.889 127 V CB 1.076 32.884 31.823 -0.025 0.000 0.985 127 V HN 0.437 nan 8.190 nan 0.000 0.459 128 I N 4.746 125.323 120.570 0.010 0.000 2.362 128 I HA 0.678 4.846 4.170 -0.003 0.000 0.289 128 I C 0.385 176.517 176.117 0.025 0.000 0.994 128 I CA -0.314 60.998 61.300 0.021 0.000 1.158 128 I CB 1.663 39.675 38.000 0.020 0.000 1.315 128 I HN 0.649 nan 8.210 nan 0.000 0.451 129 A N 6.651 129.485 122.820 0.024 0.000 2.320 129 A HA 0.847 5.166 4.320 -0.003 0.000 0.334 129 A C -1.150 176.486 177.584 0.086 0.000 1.147 129 A CA -0.511 51.544 52.037 0.030 0.000 0.820 129 A CB 1.498 20.470 19.000 -0.046 0.000 1.218 129 A HN 0.614 nan 8.150 nan 0.000 0.482 130 L N 1.526 122.855 121.223 0.176 0.000 2.376 130 L HA 0.632 4.970 4.340 -0.003 0.000 0.275 130 L C -0.082 176.981 176.870 0.321 0.000 0.987 130 L CA 0.090 55.118 54.840 0.314 0.000 0.828 130 L CB 1.894 44.228 42.059 0.458 0.000 1.249 130 L HN 0.614 nan 8.230 nan 0.000 0.409 131 S N 3.448 119.257 115.700 0.182 0.000 2.433 131 S HA 0.729 5.197 4.470 -0.003 0.000 0.310 131 S C 0.163 174.665 174.600 -0.162 0.000 1.097 131 S CA -0.203 57.996 58.200 -0.000 0.000 1.103 131 S CB 0.807 63.958 63.200 -0.083 0.000 0.992 131 S HN 0.948 nan 8.310 nan 0.000 0.469 132 G N 4.378 113.030 108.800 -0.245 0.000 2.663 132 G HA2 0.247 4.205 3.960 -0.003 0.000 0.320 132 G HA3 0.247 4.205 3.960 -0.003 0.000 0.320 132 G C -0.033 174.618 174.900 -0.414 0.000 0.937 132 G CA -0.585 44.058 45.100 -0.761 0.000 1.332 132 G HN 0.704 nan 8.290 nan 0.000 0.461 133 N N 1.173 119.643 118.700 -0.383 0.000 2.408 133 N HA 0.249 4.987 4.740 -0.003 0.000 0.260 133 N C 0.755 176.188 175.510 -0.128 0.000 1.242 133 N CA -0.391 52.549 53.050 -0.184 0.000 0.959 133 N CB 0.419 38.840 38.487 -0.111 0.000 1.201 133 N HN 0.455 nan 8.380 nan 0.000 0.511 134 K N -0.786 119.563 120.400 -0.086 0.000 3.167 134 K HA -0.195 4.123 4.320 -0.003 0.000 0.272 134 K C 0.249 176.811 176.600 -0.064 0.000 1.137 134 K CA 0.568 56.816 56.287 -0.064 0.000 0.800 134 K CB -1.992 30.493 32.500 -0.025 0.000 1.253 134 K HN 0.544 nan 8.250 nan 0.000 0.497 135 A N 1.444 124.217 122.820 -0.078 0.000 2.125 135 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 135 A C 1.860 179.408 177.584 -0.060 0.000 1.156 135 A CA 1.706 53.708 52.037 -0.059 0.000 0.671 135 A CB -0.241 18.719 19.000 -0.067 0.000 0.794 135 A HN 0.625 nan 8.150 nan 0.000 0.459 136 D N 0.022 120.375 120.400 -0.080 0.000 2.350 136 D HA -0.092 4.546 4.640 -0.003 0.000 0.216 136 D C 0.979 177.245 176.300 -0.056 0.000 0.968 136 D CA 0.560 54.512 54.000 -0.080 0.000 0.894 136 D CB -0.273 40.457 40.800 -0.116 0.000 0.909 136 D HN 0.495 nan 8.370 nan 0.000 0.520 137 L N 0.787 121.986 121.223 -0.041 0.000 2.978 137 L HA 0.340 4.678 4.340 -0.003 0.000 0.239 137 L C 1.974 178.838 176.870 -0.009 0.000 1.293 137 L CA -0.372 54.456 54.840 -0.021 0.000 1.085 137 L CB 0.271 42.324 42.059 -0.010 0.000 1.432 137 L HN -0.049 nan 8.230 nan 0.000 0.512 138 A N 1.124 123.935 122.820 -0.015 0.000 2.125 138 A HA -0.195 4.124 4.320 -0.003 0.000 0.219 138 A C 2.058 179.642 177.584 0.001 0.000 1.156 138 A CA 1.554 53.589 52.037 -0.004 0.000 0.671 138 A CB -0.465 18.527 19.000 -0.013 0.000 0.794 138 A HN 0.729 nan 8.150 nan 0.000 0.459 139 N N -0.339 118.359 118.700 -0.003 0.000 2.550 139 N HA -0.104 4.634 4.740 -0.003 0.000 0.186 139 N C 0.591 176.106 175.510 0.007 0.000 1.110 139 N CA 0.960 54.010 53.050 0.000 0.000 0.912 139 N CB -0.128 38.358 38.487 -0.002 0.000 0.968 139 N HN 0.514 nan 8.380 nan 0.000 0.448 140 K N 0.379 120.785 120.400 0.011 0.000 2.564 140 K HA 0.162 4.480 4.320 -0.003 0.000 0.205 140 K C -0.082 176.533 176.600 0.024 0.000 1.053 140 K CA -0.518 55.780 56.287 0.018 0.000 1.072 140 K CB 1.031 33.542 32.500 0.020 0.000 0.822 140 K HN 0.065 nan 8.250 nan 0.000 0.497 141 R N 0.920 121.434 120.500 0.023 0.000 2.583 141 R HA -0.031 4.307 4.340 -0.003 0.000 0.274 141 R C 0.349 176.666 176.300 0.029 0.000 0.998 141 R CA 0.639 56.758 56.100 0.031 0.000 1.081 141 R CB 0.517 30.837 30.300 0.034 0.000 0.940 141 R HN 0.269 nan 8.270 nan 0.000 0.413 142 A N 4.369 127.208 122.820 0.032 0.000 2.427 142 A HA 0.226 4.545 4.320 -0.003 0.000 0.225 142 A C -0.560 177.018 177.584 -0.010 0.000 1.257 142 A CA -0.173 51.878 52.037 0.023 0.000 0.985 142 A CB 0.850 19.873 19.000 0.038 0.000 1.136 142 A HN 0.387 nan 8.150 nan 0.000 0.538 143 V N 1.551 121.444 119.914 -0.035 0.000 2.407 143 V HA 0.239 4.358 4.120 -0.003 0.000 0.291 143 V C -0.908 175.123 176.094 -0.105 0.000 1.018 143 V CA -0.871 61.321 62.300 -0.181 0.000 0.842 143 V CB 1.291 32.870 31.823 -0.406 0.000 0.996 143 V HN 0.469 nan 8.190 nan 0.000 0.426 144 D N 2.419 122.764 120.400 -0.092 0.000 2.458 144 D HA 0.002 4.640 4.640 -0.003 0.000 0.243 144 D C 0.856 177.171 176.300 0.026 0.000 1.146 144 D CA 0.161 54.163 54.000 0.003 0.000 0.877 144 D CB 0.611 41.412 40.800 0.001 0.000 1.176 144 D HN 0.416 nan 8.370 nan 0.000 0.461 145 F N 2.819 122.787 119.950 0.031 0.000 2.095 145 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 145 F C 2.025 177.890 175.800 0.107 0.000 1.104 145 F CA 1.396 59.474 58.000 0.130 0.000 1.232 145 F CB 0.036 39.118 39.000 0.137 0.000 0.987 145 F HN 0.453 nan 8.300 nan 0.000 0.475 146 Q N 0.439 120.347 119.800 0.179 0.000 2.170 146 Q HA -0.241 4.097 4.340 -0.003 0.000 0.203 146 Q C 2.212 178.174 176.000 -0.064 0.000 0.976 146 Q CA 1.792 57.633 55.803 0.064 0.000 0.858 146 Q CB -0.671 28.151 28.738 0.141 0.000 0.907 146 Q HN 0.675 nan 8.270 nan 0.000 0.433 147 E N 0.231 120.393 120.200 -0.063 0.000 2.072 147 E HA -0.133 4.216 4.350 -0.003 0.000 0.191 147 E C 1.830 178.373 176.600 -0.095 0.000 0.985 147 E CA 0.950 57.319 56.400 -0.051 0.000 0.801 147 E CB 0.052 29.732 29.700 -0.033 0.000 0.750 147 E HN 0.275 nan 8.360 nan 0.000 0.452 148 A N 0.731 123.368 122.820 -0.304 0.000 1.930 148 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 148 A C 2.120 179.280 177.584 -0.706 0.000 1.175 148 A CA 1.675 53.422 52.037 -0.484 0.000 0.627 148 A CB -0.591 17.909 19.000 -0.833 0.000 0.815 148 A HN 0.313 nan 8.150 nan 0.000 0.443 149 Q N 0.336 119.702 119.800 -0.724 0.000 2.084 149 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 149 Q C 2.171 178.054 176.000 -0.195 0.000 0.978 149 Q CA 2.324 57.862 55.803 -0.442 0.000 0.844 149 Q CB -0.470 28.110 28.738 -0.263 0.000 0.898 149 Q HN 0.541 nan 8.270 nan 0.000 0.426 150 S N -0.546 115.081 115.700 -0.122 0.000 2.368 150 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 150 S C 1.521 176.089 174.600 -0.052 0.000 1.030 150 S CA 1.126 59.295 58.200 -0.052 0.000 0.999 150 S CB -0.629 62.564 63.200 -0.012 0.000 0.844 150 S HN 0.613 nan 8.310 nan 0.000 0.459 151 Y N 2.544 122.769 120.300 -0.126 0.000 2.145 151 Y HA -0.133 4.417 4.550 0.001 0.000 0.286 151 Y C 2.371 178.202 175.900 -0.115 0.000 1.145 151 Y CA 1.042 59.075 58.100 -0.111 0.000 1.148 151 Y CB -0.887 37.518 38.460 -0.091 0.000 0.981 151 Y HN 0.189 nan 8.280 nan 0.000 0.507 152 A N 0.306 122.933 122.820 -0.323 0.000 1.902 152 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 152 A C 1.937 179.383 177.584 -0.230 0.000 1.181 152 A CA 1.978 53.830 52.037 -0.309 0.000 0.623 152 A CB -0.894 18.038 19.000 -0.114 0.000 0.818 152 A HN 0.557 nan 8.150 nan 0.000 0.443 153 D N 0.376 120.687 120.400 -0.150 0.000 2.117 153 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 153 D C 1.217 177.442 176.300 -0.125 0.000 0.987 153 D CA 1.454 55.397 54.000 -0.095 0.000 0.829 153 D CB -0.473 40.296 40.800 -0.052 0.000 0.961 153 D HN 0.380 nan 8.370 nan 0.000 0.460 154 D N 0.116 120.418 120.400 -0.163 0.000 2.264 154 D HA -0.057 4.581 4.640 -0.003 0.000 0.208 154 D C 1.001 177.185 176.300 -0.192 0.000 0.966 154 D CA 0.609 54.519 54.000 -0.151 0.000 0.864 154 D CB -0.157 40.565 40.800 -0.131 0.000 0.933 154 D HN 0.227 nan 8.370 nan 0.000 0.499 155 N N -0.056 118.464 118.700 -0.299 0.000 2.238 155 N HA -0.016 4.722 4.740 -0.003 0.000 0.222 155 N C -0.324 175.076 175.510 -0.183 0.000 1.133 155 N CA 0.026 52.909 53.050 -0.278 0.000 0.854 155 N CB 0.846 39.050 38.487 -0.473 0.000 1.041 155 N HN -0.196 nan 8.380 nan 0.000 0.510 156 S N 0.775 116.392 115.700 -0.140 0.000 3.628 156 S HA -0.160 4.308 4.470 -0.003 0.000 0.373 156 S C -0.206 174.353 174.600 -0.068 0.000 0.968 156 S CA 0.322 58.472 58.200 -0.083 0.000 1.215 156 S CB -1.553 61.611 63.200 -0.060 0.000 0.912 156 S HN 0.296 nan 8.310 nan 0.000 0.495 157 L N 1.277 122.456 121.223 -0.074 0.000 2.334 157 L HA 0.624 4.962 4.340 -0.003 0.000 0.273 157 L C 0.420 177.314 176.870 0.040 0.000 1.013 157 L CA -0.847 53.983 54.840 -0.018 0.000 0.816 157 L CB 1.598 43.647 42.059 -0.016 0.000 1.278 157 L HN 0.302 nan 8.230 nan 0.000 0.431 158 L N 3.058 124.315 121.223 0.057 0.000 2.312 158 L HA 0.330 4.668 4.340 -0.003 0.000 0.287 158 L C -0.956 176.001 176.870 0.146 0.000 1.091 158 L CA -0.225 54.657 54.840 0.070 0.000 0.846 158 L CB 0.278 42.348 42.059 0.019 0.000 1.219 158 L HN 0.434 nan 8.230 nan 0.000 0.439 159 F N 6.745 126.696 119.950 0.002 0.000 2.421 159 F HA 0.682 5.206 4.527 -0.005 0.000 0.337 159 F C -0.649 175.167 175.800 0.027 0.000 1.105 159 F CA -0.831 57.181 58.000 0.020 0.000 1.049 159 F CB 1.224 40.228 39.000 0.007 0.000 1.139 159 F HN 0.342 nan 8.300 nan 0.000 0.479 160 M N 4.626 123.800 119.600 -0.710 0.000 2.421 160 M HA 0.270 4.748 4.480 -0.003 0.000 0.287 160 M C -1.110 174.734 176.300 -0.760 0.000 1.183 160 M CA -0.690 54.175 55.300 -0.726 0.000 0.916 160 M CB 2.751 35.174 32.600 -0.295 0.000 1.701 160 M HN 0.517 nan 8.290 nan 0.000 0.470 161 E N 1.800 121.677 120.200 -0.538 0.000 2.283 161 E HA 0.474 4.822 4.350 -0.003 0.000 0.278 161 E C -0.503 175.988 176.600 -0.182 0.000 1.027 161 E CA -0.089 56.160 56.400 -0.252 0.000 0.843 161 E CB 1.588 31.276 29.700 -0.020 0.000 1.062 161 E HN 0.669 nan 8.360 nan 0.000 0.401 162 T N -1.032 113.429 114.554 -0.155 0.000 2.901 162 T HA 0.523 4.871 4.350 -0.003 0.000 0.293 162 T C -0.519 174.116 174.700 -0.108 0.000 1.084 162 T CA -0.939 61.089 62.100 -0.120 0.000 1.008 162 T CB 1.809 70.613 68.868 -0.107 0.000 1.170 162 T HN 0.214 nan 8.240 nan 0.000 0.509 163 S N -0.283 115.355 115.700 -0.103 0.000 2.775 163 S HA 0.581 5.049 4.470 -0.003 0.000 0.277 163 S C 1.096 175.608 174.600 -0.148 0.000 1.156 163 S CA -0.153 57.968 58.200 -0.133 0.000 1.081 163 S CB 0.446 63.552 63.200 -0.156 0.000 1.054 163 S HN 1.134 nan 8.310 nan 0.000 0.482 164 A N 4.752 127.499 122.820 -0.121 0.000 2.019 164 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 164 A C 1.972 179.326 177.584 -0.383 0.000 1.164 164 A CA 1.670 53.656 52.037 -0.084 0.000 0.644 164 A CB -0.404 18.656 19.000 0.100 0.000 0.805 164 A HN 0.802 nan 8.150 nan 0.000 0.449 165 K N -0.410 119.526 120.400 -0.774 0.000 2.057 165 K HA -0.133 4.186 4.320 -0.003 0.000 0.206 165 K C 1.952 178.151 176.600 -0.668 0.000 1.050 165 K CA 1.912 57.334 56.287 -1.441 0.000 0.935 165 K CB -0.173 31.642 32.500 -1.142 0.000 0.715 165 K HN 0.595 nan 8.250 nan 0.000 0.439 166 T N -3.085 111.244 114.554 -0.374 0.000 3.014 166 T HA 0.067 4.416 4.350 -0.003 0.000 0.250 166 T C 0.934 175.547 174.700 -0.146 0.000 1.060 166 T CA 0.734 62.703 62.100 -0.218 0.000 1.040 166 T CB 0.099 68.871 68.868 -0.161 0.000 0.971 166 T HN 0.374 nan 8.240 nan 0.000 0.497 167 S N -0.183 115.433 115.700 -0.139 0.000 2.541 167 S HA -0.217 4.252 4.470 -0.003 0.000 0.262 167 S C 0.187 174.753 174.600 -0.056 0.000 1.321 167 S CA 0.489 58.644 58.200 -0.074 0.000 1.243 167 S CB -2.723 60.447 63.200 -0.050 0.000 1.531 167 S HN 0.771 nan 8.310 nan 0.000 0.656 168 M N 2.553 122.105 119.600 -0.079 0.000 2.338 168 M HA 0.139 4.617 4.480 -0.003 0.000 0.360 168 M C 0.606 176.871 176.300 -0.059 0.000 1.547 168 M CA 1.428 56.686 55.300 -0.069 0.000 1.001 168 M CB -0.368 32.181 32.600 -0.086 0.000 2.008 168 M HN 0.425 nan 8.290 nan 0.000 0.464 169 N N 2.017 120.691 118.700 -0.044 0.000 2.713 169 N HA -0.191 4.548 4.740 -0.003 0.000 0.251 169 N C 0.483 175.986 175.510 -0.012 0.000 1.117 169 N CA 0.979 54.005 53.050 -0.040 0.000 0.770 169 N CB -1.526 36.914 38.487 -0.078 0.000 1.137 169 N HN 0.556 nan 8.380 nan 0.000 0.566 170 V N 0.413 120.341 119.914 0.025 0.000 2.255 170 V HA -0.145 3.973 4.120 -0.003 0.000 0.243 170 V C 2.024 178.229 176.094 0.185 0.000 1.038 170 V CA 1.884 64.247 62.300 0.104 0.000 1.008 170 V CB -0.241 31.646 31.823 0.107 0.000 0.645 170 V HN 0.333 nan 8.190 nan 0.000 0.449 171 N N 0.133 118.932 118.700 0.164 0.000 2.223 171 N HA -0.159 4.580 4.740 -0.003 0.000 0.185 171 N C 1.795 177.389 175.510 0.141 0.000 1.016 171 N CA 1.199 54.381 53.050 0.219 0.000 0.863 171 N CB -0.293 38.304 38.487 0.183 0.000 0.983 171 N HN 0.511 nan 8.380 nan 0.000 0.429 172 E N 0.897 121.143 120.200 0.077 0.000 2.077 172 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 172 E C 1.964 178.568 176.600 0.007 0.000 0.989 172 E CA 0.424 56.848 56.400 0.039 0.000 0.800 172 E CB -0.229 29.474 29.700 0.005 0.000 0.746 172 E HN 0.365 nan 8.360 nan 0.000 0.452 173 I N -0.507 120.037 120.570 -0.043 0.000 2.315 173 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 173 I C 1.407 177.406 176.117 -0.196 0.000 1.117 173 I CA 0.963 62.178 61.300 -0.142 0.000 1.404 173 I CB 0.056 37.917 38.000 -0.231 0.000 1.071 173 I HN 0.055 nan 8.210 nan 0.000 0.419 174 F N 0.071 119.871 119.950 -0.249 0.000 2.146 174 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 174 F C 2.433 178.254 175.800 0.036 0.000 1.096 174 F CA 1.272 59.081 58.000 -0.319 0.000 1.275 174 F CB -0.438 37.752 39.000 -1.351 0.000 1.008 174 F HN 0.032 nan 8.300 nan 0.000 0.480 175 M N -0.310 119.416 119.600 0.211 0.000 2.175 175 M HA -0.080 4.398 4.480 -0.003 0.000 0.264 175 M C 2.504 178.883 176.300 0.133 0.000 1.063 175 M CA 1.432 56.877 55.300 0.242 0.000 1.119 175 M CB -1.746 30.968 32.600 0.191 0.000 1.377 175 M HN 0.182 nan 8.290 nan 0.000 0.415 176 A N 0.484 123.342 122.820 0.064 0.000 1.933 176 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 176 A C 2.269 179.851 177.584 -0.004 0.000 1.175 176 A CA 1.234 53.282 52.037 0.018 0.000 0.628 176 A CB -0.766 18.230 19.000 -0.006 0.000 0.814 176 A HN 0.438 nan 8.150 nan 0.000 0.444 177 I N -0.369 120.203 120.570 0.002 0.000 2.163 177 I HA -0.260 3.908 4.170 -0.003 0.000 0.240 177 I C 2.997 179.026 176.117 -0.147 0.000 1.081 177 I CA 1.042 62.318 61.300 -0.041 0.000 1.353 177 I CB -0.367 37.648 38.000 0.025 0.000 1.054 177 I HN 0.347 nan 8.210 nan 0.000 0.407 178 A N 0.894 123.656 122.820 -0.097 0.000 1.940 178 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 178 A C 2.262 179.731 177.584 -0.193 0.000 1.176 178 A CA 1.745 53.606 52.037 -0.293 0.000 0.631 178 A CB -0.517 18.462 19.000 -0.036 0.000 0.814 178 A HN 0.367 nan 8.150 nan 0.000 0.446 179 K N -0.662 119.695 120.400 -0.072 0.000 2.211 179 K HA -0.057 4.261 4.320 -0.003 0.000 0.203 179 K C 1.111 177.665 176.600 -0.076 0.000 1.050 179 K CA 0.991 57.247 56.287 -0.053 0.000 0.945 179 K CB -0.012 32.481 32.500 -0.012 0.000 0.732 179 K HN 0.159 nan 8.250 nan 0.000 0.451 180 K N 0.707 121.048 120.400 -0.097 0.000 2.387 180 K HA 0.190 4.509 4.320 -0.003 0.000 0.198 180 K C 0.653 177.181 176.600 -0.120 0.000 1.022 180 K CA 0.108 56.342 56.287 -0.088 0.000 1.128 180 K CB 0.137 32.598 32.500 -0.066 0.000 0.853 180 K HN 0.096 nan 8.250 nan 0.000 0.523 181 L N 0.000 121.110 121.223 -0.188 0.000 2.949 181 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 181 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 181 L CB 0.000 41.821 42.059 -0.397 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502