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 3pa4_1_A DATA FIRST_RESID 6 DATA SEQUENCE VEDWDLVQTL GEGAYGEVQL AVNRVTEEAV AVKIVDMXXX XXXXXNIKKE DATA SEQUENCE ICINKMLNHE NVVKFYGHRR EGNIQYLFLE YCSGGELFDR IEPDIGMPEP DATA SEQUENCE DAQRFFHQLM AGVVYLHGIG ITHRDIKPEN LLLDERDNLK ISDFGLATVF DATA SEQUENCE RYNNRERLLN KMCGTLPYVA PELLKRREFH AEPVDVWSCG IVLTAMLAGE DATA SEQUENCE LPWDQPSDSC QEYSDWKEKK TYLNPWKKID SAPLALLHKI LVENPSARIT DATA SEQUENCE IPDIKKDRWY NKPLKKG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.928 176.094 -0.277 0.000 1.182 6 V CA 0.000 62.143 62.300 -0.262 0.000 1.235 6 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 7 E N 0.429 120.532 120.200 -0.162 0.000 2.481 7 E HA 0.172 4.509 4.350 -0.022 0.000 0.198 7 E C -0.411 176.191 176.600 0.003 0.000 1.027 7 E CA 0.103 56.507 56.400 0.007 0.000 0.900 7 E CB 0.715 30.433 29.700 0.029 0.000 0.993 7 E HN 0.584 nan 8.360 nan 0.000 0.482 8 D N -0.112 120.148 120.400 -0.234 0.000 2.280 8 D HA 0.172 4.799 4.640 -0.022 0.000 0.236 8 D C -1.351 174.730 176.300 -0.364 0.000 1.082 8 D CA -0.300 53.602 54.000 -0.162 0.000 0.834 8 D CB 0.494 41.212 40.800 -0.138 0.000 1.100 8 D HN -0.121 nan 8.370 nan 0.000 0.486 9 W N 2.133 123.355 121.300 -0.130 0.000 2.689 9 W HA 0.425 5.080 4.660 -0.007 0.000 0.340 9 W C -0.507 175.951 176.519 -0.103 0.000 1.060 9 W CA -0.825 56.442 57.345 -0.130 0.000 1.218 9 W CB 1.318 30.672 29.460 -0.177 0.000 1.410 9 W HN 0.135 nan 8.180 nan 0.000 0.528 10 D N 2.085 122.557 120.400 0.121 0.000 2.375 10 D HA 0.354 4.980 4.640 -0.022 0.000 0.247 10 D C -0.630 175.709 176.300 0.066 0.000 1.061 10 D CA -0.517 53.517 54.000 0.057 0.000 0.834 10 D CB 1.867 42.670 40.800 0.006 0.000 1.247 10 D HN 0.163 nan 8.370 nan 0.000 0.489 11 L N 2.581 123.831 121.223 0.045 0.000 2.342 11 L HA 0.117 4.444 4.340 -0.022 0.000 0.285 11 L C 1.689 178.572 176.870 0.023 0.000 1.095 11 L CA -0.465 54.397 54.840 0.036 0.000 0.843 11 L CB 0.869 42.950 42.059 0.036 0.000 1.201 11 L HN 0.307 nan 8.230 nan 0.000 0.445 12 V N 0.499 120.420 119.914 0.011 0.000 3.125 12 V HA 0.161 4.267 4.120 -0.022 0.000 0.249 12 V C 0.430 176.528 176.094 0.006 0.000 1.113 12 V CA 0.357 62.659 62.300 0.003 0.000 1.106 12 V CB 0.180 31.998 31.823 -0.008 0.000 0.768 12 V HN 0.893 nan 8.190 nan 0.000 0.468 13 Q N -0.327 119.476 119.800 0.005 0.000 2.426 13 Q HA 0.329 4.655 4.340 -0.022 0.000 0.278 13 Q C -1.519 174.497 176.000 0.027 0.000 1.007 13 Q CA -0.478 55.335 55.803 0.016 0.000 0.850 13 Q CB 2.268 31.016 28.738 0.017 0.000 1.427 13 Q HN 0.334 nan 8.270 nan 0.000 0.391 14 T N 4.134 118.709 114.554 0.036 0.000 2.761 14 T HA 0.272 4.609 4.350 -0.022 0.000 0.296 14 T C 1.039 175.771 174.700 0.053 0.000 0.934 14 T CA -0.044 62.082 62.100 0.044 0.000 1.091 14 T CB 0.382 69.273 68.868 0.039 0.000 0.896 14 T HN 0.505 nan 8.240 nan 0.000 0.515 15 L N 2.250 123.512 121.223 0.066 0.000 2.221 15 L HA 0.404 4.730 4.340 -0.022 0.000 0.202 15 L C 1.465 178.376 176.870 0.068 0.000 1.074 15 L CA 0.284 55.177 54.840 0.089 0.000 0.795 15 L CB -0.069 42.070 42.059 0.133 0.000 0.960 15 L HN 0.773 nan 8.230 nan 0.000 0.458 16 G N -1.064 107.769 108.800 0.055 0.000 2.619 16 G HA2 0.476 4.423 3.960 -0.022 0.000 0.305 16 G HA3 0.476 4.423 3.960 -0.022 0.000 0.305 16 G C -1.759 173.154 174.900 0.022 0.000 1.330 16 G CA -0.431 44.687 45.100 0.031 0.000 0.789 16 G HN -0.104 nan 8.290 nan 0.000 0.487 17 E N -0.829 119.373 120.200 0.003 0.000 2.290 17 E HA 0.475 4.812 4.350 -0.022 0.000 0.274 17 E C -0.145 176.446 176.600 -0.014 0.000 0.889 17 E CA -0.687 55.712 56.400 -0.002 0.000 0.760 17 E CB 2.218 31.914 29.700 -0.007 0.000 1.206 17 E HN 0.679 nan 8.360 nan 0.000 0.419 18 G N 0.798 109.591 108.800 -0.012 0.000 3.453 18 G HA2 0.531 4.478 3.960 -0.022 0.000 0.263 18 G HA3 0.531 4.478 3.960 -0.022 0.000 0.263 18 G C 0.162 175.047 174.900 -0.024 0.000 1.060 18 G CA 0.636 45.723 45.100 -0.020 0.000 0.793 18 G HN 0.567 nan 8.290 nan 0.000 0.532 19 A N -2.418 120.389 122.820 -0.021 0.000 0.000 19 A HA 0.830 5.137 4.320 -0.022 0.000 0.000 19 A C -1.121 nan 177.584 nan 0.000 0.000 19 A CA 0.034 52.058 52.037 -0.021 0.000 0.000 19 A CB -0.025 nan 19.000 nan 0.000 0.000 19 A HN 1.794 nan 8.150 nan 0.000 0.000 20 Y N -2.604 nan 120.300 nan 0.000 0.000 20 Y HA 0.652 5.189 4.550 -0.022 0.000 0.000 20 Y C 0.431 176.305 175.900 -0.042 0.000 0.000 20 Y CA -0.191 nan 58.100 nan 0.000 0.000 20 Y CB 0.248 nan 38.460 nan 0.000 0.000 20 Y HN 2.455 nan 8.280 nan 0.000 0.000 21 G N 1.005 109.787 108.800 -0.030 0.000 4.890 21 G HA2 0.529 4.475 3.960 -0.022 0.000 0.225 21 G HA3 0.529 4.475 3.960 -0.022 0.000 0.225 21 G C -0.910 173.988 174.900 -0.003 0.000 2.100 21 G CA 0.567 45.656 45.100 -0.017 0.000 0.773 21 G HN 1.565 nan 8.290 nan 0.000 0.279 22 E N 0.122 120.326 120.200 0.007 0.000 2.363 22 E HA 0.517 4.853 4.350 -0.022 0.000 0.281 22 E C -1.983 174.646 176.600 0.048 0.000 0.953 22 E CA -0.673 55.743 56.400 0.027 0.000 0.778 22 E CB 2.454 32.174 29.700 0.033 0.000 1.220 22 E HN 0.085 nan 8.360 nan 0.000 0.431 23 V N 2.832 122.780 119.914 0.057 0.000 2.409 23 V HA 0.394 4.501 4.120 -0.022 0.000 0.291 23 V C -0.393 175.750 176.094 0.083 0.000 1.020 23 V CA -0.664 61.684 62.300 0.079 0.000 0.848 23 V CB 1.344 33.217 31.823 0.083 0.000 0.990 23 V HN 0.688 nan 8.190 nan 0.000 0.430 24 Q N 2.339 122.194 119.800 0.092 0.000 2.348 24 Q HA 0.674 5.000 4.340 -0.022 0.000 0.271 24 Q C -1.086 174.940 176.000 0.043 0.000 1.067 24 Q CA -0.737 55.108 55.803 0.070 0.000 0.839 24 Q CB 2.437 31.222 28.738 0.078 0.000 1.354 24 Q HN 0.697 nan 8.270 nan 0.000 0.447 25 L N 1.880 123.097 121.223 -0.010 0.000 2.265 25 L HA 0.735 5.062 4.340 -0.022 0.000 0.288 25 L C -1.248 175.589 176.870 -0.056 0.000 1.058 25 L CA 0.068 54.839 54.840 -0.115 0.000 0.809 25 L CB 0.794 42.712 42.059 -0.236 0.000 1.179 25 L HN 0.643 nan 8.230 nan 0.000 0.429 26 A N 5.320 128.125 122.820 -0.025 0.000 2.318 26 A HA 0.771 5.077 4.320 -0.022 0.000 0.324 26 A C -1.115 176.593 177.584 0.207 0.000 1.170 26 A CA -0.556 51.537 52.037 0.093 0.000 0.810 26 A CB 1.255 20.295 19.000 0.067 0.000 1.198 26 A HN 0.530 nan 8.150 nan 0.000 0.484 27 V N 3.421 123.450 119.914 0.191 0.000 2.495 27 V HA 0.280 4.387 4.120 -0.022 0.000 0.298 27 V C 0.172 176.231 176.094 -0.058 0.000 1.031 27 V CA -1.053 61.305 62.300 0.096 0.000 0.871 27 V CB 1.779 33.597 31.823 -0.008 0.000 0.988 27 V HN 0.952 nan 8.190 nan 0.000 0.432 28 N N 4.229 122.685 118.700 -0.407 0.000 2.452 28 N HA 0.067 4.793 4.740 -0.022 0.000 0.266 28 N C 1.478 176.708 175.510 -0.467 0.000 1.175 28 N CA -0.231 52.270 53.050 -0.915 0.000 0.945 28 N CB 0.947 38.662 38.487 -1.287 0.000 1.063 28 N HN 0.807 nan 8.380 nan 0.000 0.472 29 R N 3.079 123.344 120.500 -0.391 0.000 2.159 29 R HA -0.083 4.243 4.340 -0.022 0.000 0.237 29 R C 0.532 176.704 176.300 -0.213 0.000 1.131 29 R CA 1.330 57.290 56.100 -0.234 0.000 0.982 29 R CB -0.108 30.083 30.300 -0.182 0.000 0.868 29 R HN 0.371 nan 8.270 nan 0.000 0.453 30 V N 0.928 120.681 119.914 -0.269 0.000 2.403 30 V HA -0.119 3.988 4.120 -0.022 0.000 0.239 30 V C 2.517 178.498 176.094 -0.188 0.000 1.041 30 V CA 1.934 64.112 62.300 -0.204 0.000 1.051 30 V CB 0.052 31.753 31.823 -0.202 0.000 0.704 30 V HN 0.647 nan 8.190 nan 0.000 0.472 31 T N -2.944 111.466 114.554 -0.240 0.000 3.067 31 T HA -0.001 4.335 4.350 -0.022 0.000 0.261 31 T C 0.949 175.557 174.700 -0.154 0.000 1.110 31 T CA 0.985 62.975 62.100 -0.184 0.000 1.113 31 T CB -0.106 68.644 68.868 -0.195 0.000 0.917 31 T HN 0.565 nan 8.240 nan 0.000 0.499 32 E N 0.237 120.323 120.200 -0.189 0.000 3.496 32 E HA -0.160 4.177 4.350 -0.022 0.000 0.300 32 E C -0.429 176.124 176.600 -0.079 0.000 0.877 32 E CA 0.569 56.895 56.400 -0.123 0.000 1.050 32 E CB -1.574 28.082 29.700 -0.074 0.000 1.532 32 E HN 0.754 nan 8.360 nan 0.000 0.447 33 E N 0.021 120.155 120.200 -0.110 0.000 2.398 33 E HA 0.363 4.700 4.350 -0.022 0.000 0.263 33 E C -0.080 176.590 176.600 0.116 0.000 1.046 33 E CA 0.463 56.864 56.400 0.002 0.000 0.908 33 E CB 0.849 30.546 29.700 -0.005 0.000 0.963 33 E HN 0.274 nan 8.360 nan 0.000 0.431 34 A N 1.990 124.923 122.820 0.189 0.000 2.355 34 A HA 0.684 4.990 4.320 -0.022 0.000 0.324 34 A C -0.847 176.889 177.584 0.254 0.000 1.117 34 A CA -0.671 51.479 52.037 0.190 0.000 0.785 34 A CB 1.136 20.160 19.000 0.039 0.000 1.254 34 A HN 0.399 nan 8.150 nan 0.000 0.453 35 V N -1.633 118.381 119.914 0.167 0.000 3.012 35 V HA 0.883 4.990 4.120 -0.022 0.000 0.307 35 V C -0.036 176.116 176.094 0.097 0.000 1.166 35 V CA -0.524 61.881 62.300 0.175 0.000 0.974 35 V CB 1.003 32.817 31.823 -0.014 0.000 1.040 35 V HN 1.834 nan 8.190 nan 0.000 0.428 36 A N 2.761 125.703 122.820 0.202 0.000 2.327 36 A HA 0.826 5.133 4.320 -0.022 0.000 0.283 36 A C -0.291 177.395 177.584 0.169 0.000 1.127 36 A CA -0.552 51.590 52.037 0.175 0.000 0.810 36 A CB 1.101 20.253 19.000 0.254 0.000 1.066 36 A HN 1.570 nan 8.150 nan 0.000 0.492 37 V N 3.198 123.205 119.914 0.155 0.000 2.376 37 V HA 0.310 4.417 4.120 -0.022 0.000 0.287 37 V C 0.142 176.338 176.094 0.170 0.000 1.015 37 V CA -0.663 61.761 62.300 0.207 0.000 0.834 37 V CB 1.205 33.166 31.823 0.231 0.000 1.001 37 V HN 0.918 nan 8.190 nan 0.000 0.428 38 K N 5.013 125.494 120.400 0.134 0.000 2.262 38 K HA 0.571 4.878 4.320 -0.022 0.000 0.282 38 K C -1.071 175.562 176.600 0.056 0.000 1.066 38 K CA -0.516 55.822 56.287 0.086 0.000 0.901 38 K CB 0.654 33.194 32.500 0.066 0.000 1.089 38 K HN 0.561 nan 8.250 nan 0.000 0.476 39 I N 4.636 125.228 120.570 0.036 0.000 2.336 39 I HA 0.202 4.358 4.170 -0.022 0.000 0.292 39 I C -0.705 175.342 176.117 -0.117 0.000 0.991 39 I CA -0.644 60.608 61.300 -0.081 0.000 1.227 39 I CB 1.819 39.817 38.000 -0.004 0.000 1.366 39 I HN 0.222 nan 8.210 nan 0.000 0.466 40 V N 4.985 124.784 119.914 -0.192 0.000 2.487 40 V HA 0.284 4.391 4.120 -0.022 0.000 0.298 40 V C -0.386 175.619 176.094 -0.147 0.000 1.028 40 V CA -0.774 61.446 62.300 -0.133 0.000 0.860 40 V CB 1.904 33.664 31.823 -0.104 0.000 0.991 40 V HN 0.630 nan 8.190 nan 0.000 0.427 41 D N 5.423 125.763 120.400 -0.100 0.000 2.344 41 D HA 0.619 5.245 4.640 -0.022 0.000 0.253 41 D C -0.055 176.204 176.300 -0.069 0.000 1.255 41 D CA 0.586 54.536 54.000 -0.084 0.000 0.894 41 D CB 1.052 41.819 40.800 -0.056 0.000 1.067 41 D HN 0.758 nan 8.370 nan 0.000 0.492 52 I N 3.729 124.257 120.570 -0.070 0.000 2.315 52 I HA -0.105 4.052 4.170 -0.022 0.000 0.248 52 I C 2.316 178.364 176.117 -0.114 0.000 1.117 52 I CA 1.584 62.833 61.300 -0.086 0.000 1.404 52 I CB -0.457 37.495 38.000 -0.080 0.000 1.071 52 I HN 0.263 nan 8.210 nan 0.000 0.419 53 K N 0.579 120.917 120.400 -0.104 0.000 2.063 53 K HA -0.285 4.022 4.320 -0.022 0.000 0.208 53 K C 2.292 178.808 176.600 -0.139 0.000 1.048 53 K CA 1.877 58.090 56.287 -0.124 0.000 0.928 53 K CB -0.223 32.224 32.500 -0.088 0.000 0.713 53 K HN 0.265 nan 8.250 nan 0.000 0.442 54 K N 0.959 121.293 120.400 -0.110 0.000 2.057 54 K HA -0.200 4.107 4.320 -0.022 0.000 0.206 54 K C 2.103 178.626 176.600 -0.128 0.000 1.050 54 K CA 1.768 57.992 56.287 -0.105 0.000 0.935 54 K CB -0.081 32.374 32.500 -0.076 0.000 0.715 54 K HN 0.273 nan 8.250 nan 0.000 0.439 55 E N 0.511 120.637 120.200 -0.124 0.000 2.118 55 E HA -0.206 4.131 4.350 -0.022 0.000 0.195 55 E C 1.857 178.295 176.600 -0.271 0.000 0.992 55 E CA 1.307 57.627 56.400 -0.134 0.000 0.804 55 E CB -0.047 29.597 29.700 -0.092 0.000 0.741 55 E HN 0.386 nan 8.360 nan 0.000 0.458 56 I N 0.167 120.545 120.570 -0.321 0.000 2.286 56 I HA -0.281 3.876 4.170 -0.022 0.000 0.245 56 I C 2.464 178.294 176.117 -0.478 0.000 1.104 56 I CA 0.472 61.458 61.300 -0.524 0.000 1.397 56 I CB -0.169 37.538 38.000 -0.488 0.000 1.072 56 I HN 0.324 nan 8.210 nan 0.000 0.417 57 C N 0.697 119.822 119.300 -0.292 0.000 2.429 57 C HA -0.135 4.311 4.460 -0.022 0.000 0.277 57 C C 2.730 177.601 174.990 -0.199 0.000 1.262 57 C CA 0.665 59.562 59.018 -0.201 0.000 1.733 57 C CB -0.772 26.888 27.740 -0.133 0.000 2.010 57 C HN 0.428 nan 8.230 nan 0.000 0.483 58 I N 0.938 121.383 120.570 -0.208 0.000 2.252 58 I HA -0.173 3.984 4.170 -0.022 0.000 0.245 58 I C 2.427 178.355 176.117 -0.315 0.000 1.102 58 I CA 1.212 62.397 61.300 -0.191 0.000 1.385 58 I CB -0.562 37.371 38.000 -0.113 0.000 1.064 58 I HN 0.422 nan 8.210 nan 0.000 0.414 59 N N 1.153 119.573 118.700 -0.467 0.000 2.149 59 N HA -0.207 4.520 4.740 -0.022 0.000 0.188 59 N C 1.660 176.929 175.510 -0.402 0.000 1.019 59 N CA 1.342 54.029 53.050 -0.604 0.000 0.857 59 N CB -0.087 37.788 38.487 -1.020 0.000 0.997 59 N HN 0.390 nan 8.380 nan 0.000 0.426 60 K N 0.192 120.386 120.400 -0.343 0.000 2.362 60 K HA 0.010 4.317 4.320 -0.022 0.000 0.200 60 K C 1.817 178.421 176.600 0.007 0.000 1.046 60 K CA 0.712 56.978 56.287 -0.036 0.000 0.952 60 K CB 0.027 32.532 32.500 0.009 0.000 0.753 60 K HN 0.249 nan 8.250 nan 0.000 0.466 61 M N 0.579 120.148 119.600 -0.053 0.000 2.476 61 M HA 0.042 4.509 4.480 -0.022 0.000 0.262 61 M C 0.153 176.488 176.300 0.058 0.000 1.111 61 M CA 0.494 55.794 55.300 -0.000 0.000 1.127 61 M CB 0.117 32.698 32.600 -0.031 0.000 1.376 61 M HN -0.022 nan 8.290 nan 0.000 0.465 62 L N 1.564 122.796 121.223 0.014 0.000 2.360 62 L HA 0.222 4.549 4.340 -0.022 0.000 0.276 62 L C -0.070 176.866 176.870 0.111 0.000 1.121 62 L CA -0.261 54.638 54.840 0.099 0.000 0.845 62 L CB -0.125 41.876 42.059 -0.097 0.000 1.143 62 L HN 0.112 nan 8.230 nan 0.000 0.452 63 N N 2.492 121.275 118.700 0.138 0.000 2.751 63 N HA 0.247 4.973 4.740 -0.022 0.000 0.238 63 N C -1.384 173.974 175.510 -0.254 0.000 1.351 63 N CA -0.347 52.702 53.050 -0.002 0.000 0.751 63 N CB 0.484 39.013 38.487 0.071 0.000 1.342 63 N HN 0.633 nan 8.380 nan 0.000 0.540 64 H N 1.013 119.832 119.070 -0.418 0.000 3.046 64 H HA 0.163 4.705 4.556 -0.024 0.000 0.363 64 H C 0.361 175.552 175.328 -0.229 0.000 1.203 64 H CA -0.321 55.412 56.048 -0.524 0.000 1.169 64 H CB 1.738 30.858 29.762 -1.070 0.000 1.851 64 H HN 0.527 nan 8.280 nan 0.000 0.546 65 E N 2.038 121.860 120.200 -0.630 0.000 2.267 65 E HA -0.178 4.158 4.350 -0.022 0.000 0.197 65 E C -0.195 176.380 176.600 -0.041 0.000 0.998 65 E CA 1.485 57.713 56.400 -0.287 0.000 0.830 65 E CB -0.046 29.461 29.700 -0.322 0.000 0.751 65 E HN 0.455 nan 8.360 nan 0.000 0.491 66 N N 0.330 119.163 118.700 0.220 0.000 2.321 66 N HA 0.174 4.900 4.740 -0.022 0.000 0.242 66 N C -1.487 174.149 175.510 0.210 0.000 1.141 66 N CA -0.201 52.992 53.050 0.237 0.000 0.864 66 N CB 1.641 40.282 38.487 0.257 0.000 1.100 66 N HN -0.093 nan 8.380 nan 0.000 0.510 67 V N 0.797 120.823 119.914 0.186 0.000 2.638 67 V HA 0.272 4.378 4.120 -0.022 0.000 0.306 67 V C 0.188 176.361 176.094 0.132 0.000 1.052 67 V CA -1.060 61.360 62.300 0.200 0.000 0.885 67 V CB 2.248 34.198 31.823 0.213 0.000 0.999 67 V HN -0.171 nan 8.190 nan 0.000 0.424 68 V N 4.398 124.411 119.914 0.167 0.000 2.509 68 V HA 0.007 4.114 4.120 -0.022 0.000 0.297 68 V C 0.723 176.832 176.094 0.026 0.000 1.014 68 V CA 0.304 62.661 62.300 0.096 0.000 1.127 68 V CB 0.401 32.307 31.823 0.139 0.000 0.925 68 V HN 0.850 nan 8.190 nan 0.000 0.480 69 K N 4.408 124.771 120.400 -0.062 0.000 2.326 69 K HA 0.216 4.522 4.320 -0.022 0.000 0.275 69 K C -0.663 175.768 176.600 -0.281 0.000 1.018 69 K CA -0.465 55.737 56.287 -0.143 0.000 0.962 69 K CB 0.464 32.871 32.500 -0.155 0.000 0.953 69 K HN 0.508 nan 8.250 nan 0.000 0.475 70 F N 4.844 124.619 119.950 -0.292 0.000 2.415 70 F HA 0.236 4.775 4.527 0.020 0.000 0.348 70 F C -0.419 175.305 175.800 -0.126 0.000 1.119 70 F CA -0.497 57.366 58.000 -0.228 0.000 1.069 70 F CB 0.598 39.536 39.000 -0.103 0.000 1.124 70 F HN 0.581 nan 8.300 nan 0.000 0.472 71 Y N 3.680 123.688 120.300 -0.488 0.000 2.441 71 Y HA 0.536 5.064 4.550 -0.038 0.000 0.288 71 Y C 1.351 176.949 175.900 -0.503 0.000 1.118 71 Y CA -0.082 57.809 58.100 -0.349 0.000 1.215 71 Y CB -0.262 38.098 38.460 -0.166 0.000 1.118 71 Y HN 0.656 nan 8.280 nan 0.000 0.547 72 G N -1.122 107.209 108.800 -0.780 0.000 2.315 72 G HA2 0.383 4.330 3.960 -0.022 0.000 0.294 72 G HA3 0.383 4.330 3.960 -0.022 0.000 0.294 72 G C -1.918 172.804 174.900 -0.296 0.000 1.300 72 G CA -0.757 44.105 45.100 -0.395 0.000 0.843 72 G HN 0.267 nan 8.290 nan 0.000 0.527 73 H N -0.873 118.126 119.070 -0.119 0.000 2.980 73 H HA 0.859 5.442 4.556 0.045 0.000 0.367 73 H C -1.211 174.062 175.328 -0.091 0.000 1.206 73 H CA -1.044 54.850 56.048 -0.257 0.000 1.126 73 H CB 2.269 32.066 29.762 0.059 0.000 1.838 73 H HN 0.683 nan 8.280 nan 0.000 0.552 74 R N 1.265 121.721 120.500 -0.074 0.000 2.510 74 R HA 0.274 4.601 4.340 -0.022 0.000 0.287 74 R C -1.169 175.266 176.300 0.225 0.000 1.084 74 R CA -0.663 55.512 56.100 0.125 0.000 0.934 74 R CB 2.418 32.893 30.300 0.293 0.000 1.201 74 R HN 0.794 nan 8.270 nan 0.000 0.431 75 R N 2.842 123.446 120.500 0.173 0.000 2.239 75 R HA 0.189 4.515 4.340 -0.022 0.000 0.332 75 R C -0.676 175.713 176.300 0.148 0.000 0.988 75 R CA -0.292 55.888 56.100 0.132 0.000 0.859 75 R CB 0.914 31.265 30.300 0.085 0.000 1.148 75 R HN 0.562 nan 8.270 nan 0.000 0.482 76 E N 4.086 124.408 120.200 0.202 0.000 2.462 76 E HA 0.213 4.550 4.350 -0.022 0.000 0.255 76 E C 0.335 177.001 176.600 0.110 0.000 1.311 76 E CA 0.077 56.587 56.400 0.184 0.000 1.629 76 E CB 0.985 30.860 29.700 0.292 0.000 1.510 76 E HN 1.033 nan 8.360 nan 0.000 0.438 77 G N 2.181 111.020 108.800 0.066 0.000 2.659 77 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.214 77 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.214 77 G C 0.209 175.114 174.900 0.009 0.000 1.191 77 G CA -0.402 44.720 45.100 0.036 0.000 1.141 77 G HN 0.346 nan 8.290 nan 0.000 0.581 78 N N 0.739 119.436 118.700 -0.006 0.000 2.398 78 N HA 0.284 5.011 4.740 -0.022 0.000 0.188 78 N C 0.095 175.566 175.510 -0.065 0.000 1.122 78 N CA 0.243 53.276 53.050 -0.027 0.000 0.866 78 N CB 0.257 38.731 38.487 -0.021 0.000 0.970 78 N HN 0.328 nan 8.380 nan 0.000 0.462 79 I N 1.190 121.705 120.570 -0.091 0.000 2.362 79 I HA 0.230 4.386 4.170 -0.022 0.000 0.289 79 I C -0.078 175.840 176.117 -0.331 0.000 0.994 79 I CA -0.574 60.590 61.300 -0.227 0.000 1.158 79 I CB 1.308 39.150 38.000 -0.263 0.000 1.315 79 I HN 0.019 nan 8.210 nan 0.000 0.451 80 Q N 5.274 124.871 119.800 -0.339 0.000 2.230 80 Q HA 0.430 4.757 4.340 -0.022 0.000 0.253 80 Q C -1.876 173.856 176.000 -0.448 0.000 0.919 80 Q CA -0.172 55.471 55.803 -0.266 0.000 0.908 80 Q CB 1.405 30.065 28.738 -0.130 0.000 1.245 80 Q HN 0.381 nan 8.270 nan 0.000 0.437 81 Y N 2.901 123.140 120.300 -0.102 0.000 2.350 81 Y HA 0.510 5.047 4.550 -0.022 0.000 0.338 81 Y C -1.081 174.521 175.900 -0.496 0.000 0.961 81 Y CA -0.825 57.137 58.100 -0.230 0.000 1.100 81 Y CB 1.334 39.688 38.460 -0.177 0.000 1.179 81 Y HN 0.493 nan 8.280 nan 0.000 0.454 82 L N 4.589 125.671 121.223 -0.235 0.000 2.325 82 L HA 0.495 4.822 4.340 -0.022 0.000 0.281 82 L C -1.139 175.589 176.870 -0.236 0.000 1.004 82 L CA -0.443 54.265 54.840 -0.219 0.000 0.823 82 L CB 0.606 42.713 42.059 0.080 0.000 1.236 82 L HN 0.447 nan 8.230 nan 0.000 0.415 83 F N 4.966 124.916 119.950 0.001 0.000 2.391 83 F HA 0.599 5.062 4.527 -0.107 0.000 0.359 83 F C -0.031 175.709 175.800 -0.099 0.000 1.122 83 F CA -0.689 57.263 58.000 -0.080 0.000 1.120 83 F CB 0.557 39.449 39.000 -0.180 0.000 1.142 83 F HN 0.181 nan 8.300 nan 0.000 0.483 84 L N 1.515 122.821 121.223 0.139 0.000 2.309 84 L HA 0.408 4.735 4.340 -0.022 0.000 0.261 84 L C -0.072 176.772 176.870 -0.044 0.000 1.021 84 L CA -1.193 53.614 54.840 -0.056 0.000 0.823 84 L CB 1.800 43.902 42.059 0.072 0.000 1.366 84 L HN 0.499 nan 8.230 nan 0.000 0.423 85 E N 1.072 121.106 120.200 -0.276 0.000 2.415 85 E HA -0.087 4.249 4.350 -0.022 0.000 0.260 85 E C -1.306 175.415 176.600 0.202 0.000 1.016 85 E CA -0.243 56.175 56.400 0.029 0.000 0.924 85 E CB 0.449 30.122 29.700 -0.046 0.000 0.961 85 E HN 0.412 nan 8.360 nan 0.000 0.459 86 Y N 5.004 125.403 120.300 0.166 0.000 2.465 86 Y HA 0.151 4.687 4.550 -0.023 0.000 0.331 86 Y C -0.782 175.178 175.900 0.100 0.000 1.102 86 Y CA -1.118 57.058 58.100 0.126 0.000 1.358 86 Y CB 0.536 39.079 38.460 0.139 0.000 1.213 86 Y HN 0.503 nan 8.280 nan 0.000 0.525 87 C N 6.685 125.776 119.300 -0.350 0.000 2.242 87 C HA 0.165 4.611 4.460 -0.022 0.000 0.317 87 C C 1.549 176.148 174.990 -0.652 0.000 1.087 87 C CA -0.046 58.742 59.018 -0.383 0.000 1.535 87 C CB -1.224 26.438 27.740 -0.129 0.000 1.893 87 C HN 0.995 nan 8.230 nan 0.000 0.426 88 S N 1.419 116.575 115.700 -0.906 0.000 2.469 88 S HA -0.094 4.363 4.470 -0.022 0.000 0.238 88 S C 1.716 176.194 174.600 -0.203 0.000 0.998 88 S CA 1.502 59.314 58.200 -0.647 0.000 0.957 88 S CB -0.197 62.792 63.200 -0.351 0.000 0.764 88 S HN 0.870 nan 8.310 nan 0.000 0.514 89 G N 0.607 109.315 108.800 -0.154 0.000 2.813 89 G HA2 0.448 4.394 3.960 -0.022 0.000 0.209 89 G HA3 0.448 4.394 3.960 -0.022 0.000 0.209 89 G C 0.955 175.831 174.900 -0.040 0.000 1.150 89 G CA 0.137 45.203 45.100 -0.057 0.000 0.785 89 G HN 1.183 nan 8.290 nan 0.000 0.535 90 G N 0.031 108.797 108.800 -0.057 0.000 2.598 90 G HA2 -0.233 3.714 3.960 -0.022 0.000 0.244 90 G HA3 -0.233 3.714 3.960 -0.022 0.000 0.244 90 G C -0.286 174.599 174.900 -0.025 0.000 1.302 90 G CA -0.215 44.876 45.100 -0.015 0.000 0.903 90 G HN 0.476 nan 8.290 nan 0.000 0.575 91 E N -0.142 120.058 120.200 -0.000 0.000 2.331 91 E HA 0.351 4.687 4.350 -0.022 0.000 0.272 91 E C 1.405 177.993 176.600 -0.021 0.000 1.036 91 E CA -0.421 55.978 56.400 -0.002 0.000 0.864 91 E CB 1.492 31.219 29.700 0.044 0.000 1.035 91 E HN 0.517 nan 8.360 nan 0.000 0.408 92 L N 4.275 125.444 121.223 -0.090 0.000 2.127 92 L HA -0.170 4.156 4.340 -0.022 0.000 0.211 92 L C 1.709 178.539 176.870 -0.067 0.000 1.089 92 L CA 1.555 56.281 54.840 -0.191 0.000 0.757 92 L CB -0.495 41.394 42.059 -0.283 0.000 0.899 92 L HN 0.690 nan 8.230 nan 0.000 0.434 93 F N 0.658 120.540 119.950 -0.113 0.000 2.115 93 F HA -0.295 4.219 4.527 -0.022 0.000 0.300 93 F C 2.010 177.780 175.800 -0.051 0.000 1.092 93 F CA 2.180 60.139 58.000 -0.069 0.000 1.245 93 F CB -0.315 38.653 39.000 -0.054 0.000 0.995 93 F HN 0.242 nan 8.300 nan 0.000 0.481 94 D N -0.282 120.221 120.400 0.172 0.000 2.363 94 D HA -0.043 4.583 4.640 -0.022 0.000 0.220 94 D C 1.732 178.027 176.300 -0.008 0.000 0.994 94 D CA 0.396 54.454 54.000 0.097 0.000 0.890 94 D CB -0.137 40.743 40.800 0.133 0.000 0.906 94 D HN 0.311 nan 8.370 nan 0.000 0.530 95 R N 0.121 120.593 120.500 -0.047 0.000 2.334 95 R HA 0.250 4.577 4.340 -0.022 0.000 0.216 95 R C 0.580 176.847 176.300 -0.055 0.000 0.905 95 R CA -0.162 55.923 56.100 -0.024 0.000 1.064 95 R CB 0.516 30.818 30.300 0.003 0.000 1.046 95 R HN 0.210 nan 8.270 nan 0.000 0.508 96 I N 1.956 122.435 120.570 -0.152 0.000 2.297 96 I HA 0.130 4.287 4.170 -0.022 0.000 0.291 96 I C 0.438 176.435 176.117 -0.200 0.000 1.033 96 I CA -0.460 60.725 61.300 -0.192 0.000 1.253 96 I CB 1.136 38.954 38.000 -0.303 0.000 1.396 96 I HN -0.096 nan 8.210 nan 0.000 0.476 97 E N 8.974 129.097 120.200 -0.129 0.000 2.257 97 E HA 0.232 4.569 4.350 -0.022 0.000 0.278 97 E C -2.285 174.237 176.600 -0.129 0.000 1.049 97 E CA -1.847 54.487 56.400 -0.109 0.000 0.876 97 E CB 0.842 30.500 29.700 -0.069 0.000 1.035 97 E HN 0.244 nan 8.360 nan 0.000 0.419 98 P HA -0.049 nan 4.420 nan 0.000 0.261 98 P C -0.362 176.874 177.300 -0.106 0.000 1.183 98 P CA 0.740 63.765 63.100 -0.125 0.000 0.761 98 P CB 0.408 32.055 31.700 -0.089 0.000 0.785 99 D N 1.935 122.261 120.400 -0.123 0.000 2.946 99 D HA -0.178 4.449 4.640 -0.022 0.000 0.202 99 D C 0.566 176.800 176.300 -0.110 0.000 1.068 99 D CA 1.265 55.195 54.000 -0.116 0.000 1.011 99 D CB -0.961 39.786 40.800 -0.088 0.000 1.105 99 D HN 0.217 nan 8.370 nan 0.000 0.425 100 I N -2.084 118.422 120.570 -0.107 0.000 3.570 100 I HA 0.414 4.570 4.170 -0.022 0.000 0.270 100 I C 2.176 178.232 176.117 -0.100 0.000 1.162 100 I CA 1.467 62.712 61.300 -0.091 0.000 1.413 100 I CB -0.296 37.663 38.000 -0.068 0.000 1.437 100 I HN 0.347 nan 8.210 nan 0.000 0.457 101 G N 2.785 111.520 108.800 -0.108 0.000 2.826 101 G HA2 -0.187 3.760 3.960 -0.022 0.000 0.233 101 G HA3 -0.187 3.760 3.960 -0.022 0.000 0.233 101 G C -0.117 174.747 174.900 -0.060 0.000 1.296 101 G CA 0.206 45.244 45.100 -0.103 0.000 1.001 101 G HN 0.407 nan 8.290 nan 0.000 0.576 102 M N -1.824 117.758 119.600 -0.031 0.000 2.773 102 M HA 0.681 5.147 4.480 -0.022 0.000 0.270 102 M C -3.267 173.035 176.300 0.004 0.000 1.238 102 M CA -1.680 53.622 55.300 0.004 0.000 0.832 102 M CB 1.389 34.025 32.600 0.059 0.000 1.672 102 M HN 0.343 nan 8.290 nan 0.000 0.480 103 P HA 0.112 nan 4.420 nan 0.000 0.265 103 P C -0.027 177.283 177.300 0.015 0.000 1.193 103 P CA 0.217 63.318 63.100 0.001 0.000 0.765 103 P CB 0.636 32.329 31.700 -0.012 0.000 0.823 104 E N 4.594 124.816 120.200 0.036 0.000 2.114 104 E HA -0.218 4.118 4.350 -0.022 0.000 0.199 104 E C -0.797 175.859 176.600 0.093 0.000 1.008 104 E CA 1.760 58.223 56.400 0.105 0.000 0.810 104 E CB -0.994 28.794 29.700 0.147 0.000 0.739 104 E HN 0.426 nan 8.360 nan 0.000 0.456 105 P HA -0.108 nan 4.420 nan 0.000 0.218 105 P C 0.459 177.667 177.300 -0.154 0.000 1.149 105 P CA 1.323 64.377 63.100 -0.078 0.000 0.817 105 P CB 0.037 31.692 31.700 -0.075 0.000 0.785 106 D N -0.681 119.631 120.400 -0.147 0.000 2.123 106 D HA -0.074 4.553 4.640 -0.022 0.000 0.200 106 D C 2.066 178.200 176.300 -0.276 0.000 0.976 106 D CA 1.425 55.241 54.000 -0.306 0.000 0.831 106 D CB -0.905 39.776 40.800 -0.199 0.000 0.974 106 D HN 0.011 nan 8.370 nan 0.000 0.469 107 A N 0.737 123.561 122.820 0.006 0.000 1.908 107 A HA -0.252 4.054 4.320 -0.022 0.000 0.218 107 A C 2.116 179.806 177.584 0.176 0.000 1.181 107 A CA 1.774 53.919 52.037 0.180 0.000 0.627 107 A CB -0.694 18.411 19.000 0.175 0.000 0.818 107 A HN 0.239 nan 8.150 nan 0.000 0.445 108 Q N -0.582 119.233 119.800 0.024 0.000 2.084 108 Q HA -0.220 4.106 4.340 -0.022 0.000 0.202 108 Q C 2.380 178.041 176.000 -0.565 0.000 0.978 108 Q CA 1.737 57.322 55.803 -0.363 0.000 0.844 108 Q CB -0.165 28.134 28.738 -0.732 0.000 0.898 108 Q HN 0.709 nan 8.270 nan 0.000 0.426 109 R N -0.679 119.579 120.500 -0.404 0.000 2.073 109 R HA -0.149 4.178 4.340 -0.022 0.000 0.234 109 R C 2.036 178.281 176.300 -0.092 0.000 1.134 109 R CA 1.574 57.495 56.100 -0.298 0.000 0.952 109 R CB -0.281 29.822 30.300 -0.329 0.000 0.850 109 R HN 0.208 nan 8.270 nan 0.000 0.433 110 F N 0.052 120.001 119.950 -0.001 0.000 2.134 110 F HA -0.133 4.381 4.527 -0.022 0.000 0.299 110 F C 2.084 177.943 175.800 0.099 0.000 1.097 110 F CA 0.864 58.894 58.000 0.050 0.000 1.264 110 F CB -0.973 38.064 39.000 0.061 0.000 1.001 110 F HN 0.028 nan 8.300 nan 0.000 0.479 111 F N 0.334 120.376 119.950 0.153 0.000 2.134 111 F HA -0.195 4.319 4.527 -0.021 0.000 0.299 111 F C 2.645 178.560 175.800 0.192 0.000 1.097 111 F CA 1.805 59.898 58.000 0.155 0.000 1.264 111 F CB -0.845 38.271 39.000 0.193 0.000 1.001 111 F HN 0.073 nan 8.300 nan 0.000 0.479 112 H N -0.850 118.257 119.070 0.063 0.000 2.352 112 H HA -0.197 4.345 4.556 -0.023 0.000 0.299 112 H C 2.227 177.559 175.328 0.007 0.000 1.097 112 H CA 1.499 57.516 56.048 -0.053 0.000 1.311 112 H CB -0.136 29.530 29.762 -0.160 0.000 1.377 112 H HN 0.400 nan 8.280 nan 0.000 0.504 113 Q N 0.103 120.010 119.800 0.177 0.000 2.079 113 Q HA -0.131 4.195 4.340 -0.022 0.000 0.200 113 Q C 2.353 178.400 176.000 0.079 0.000 0.974 113 Q CA 0.932 56.819 55.803 0.141 0.000 0.840 113 Q CB -0.048 28.794 28.738 0.173 0.000 0.898 113 Q HN 0.298 nan 8.270 nan 0.000 0.430 114 L N 0.326 121.564 121.223 0.026 0.000 2.012 114 L HA -0.199 4.128 4.340 -0.022 0.000 0.210 114 L C 2.101 178.893 176.870 -0.130 0.000 1.073 114 L CA 1.759 56.560 54.840 -0.065 0.000 0.748 114 L CB -0.419 41.578 42.059 -0.104 0.000 0.891 114 L HN 0.226 nan 8.230 nan 0.000 0.431 115 M N -0.519 118.967 119.600 -0.190 0.000 2.108 115 M HA -0.158 4.308 4.480 -0.022 0.000 0.261 115 M C 2.439 178.709 176.300 -0.049 0.000 1.066 115 M CA 1.865 57.075 55.300 -0.149 0.000 1.107 115 M CB -1.739 30.819 32.600 -0.071 0.000 1.356 115 M HN 0.461 nan 8.290 nan 0.000 0.406 116 A N 0.134 122.969 122.820 0.025 0.000 1.908 116 A HA -0.063 4.243 4.320 -0.022 0.000 0.218 116 A C 2.438 179.976 177.584 -0.075 0.000 1.181 116 A CA 2.138 54.209 52.037 0.058 0.000 0.627 116 A CB -1.461 17.642 19.000 0.171 0.000 0.818 116 A HN 0.526 nan 8.150 nan 0.000 0.445 117 G N -0.785 107.977 108.800 -0.063 0.000 2.402 117 G HA2 -0.066 3.881 3.960 -0.022 0.000 0.216 117 G HA3 -0.066 3.881 3.960 -0.022 0.000 0.216 117 G C 1.500 176.342 174.900 -0.096 0.000 1.162 117 G CA 1.193 46.217 45.100 -0.125 0.000 0.777 117 G HN 0.326 nan 8.290 nan 0.000 0.539 118 V N 0.557 120.389 119.914 -0.137 0.000 2.358 118 V HA -0.156 3.950 4.120 -0.022 0.000 0.246 118 V C 3.016 178.918 176.094 -0.319 0.000 1.047 118 V CA 1.349 63.486 62.300 -0.272 0.000 1.035 118 V CB -0.401 31.238 31.823 -0.307 0.000 0.658 118 V HN 0.230 nan 8.190 nan 0.000 0.452 119 V N -0.569 119.254 119.914 -0.152 0.000 2.332 119 V HA -0.331 3.776 4.120 -0.022 0.000 0.248 119 V C 2.242 178.332 176.094 -0.008 0.000 1.055 119 V CA 2.672 64.947 62.300 -0.041 0.000 1.038 119 V CB -0.810 31.019 31.823 0.009 0.000 0.651 119 V HN 0.692 nan 8.190 nan 0.000 0.450 120 Y N 0.535 120.729 120.300 -0.177 0.000 2.097 120 Y HA -0.238 4.297 4.550 -0.024 0.000 0.282 120 Y C 2.192 178.073 175.900 -0.032 0.000 1.152 120 Y CA 1.803 59.803 58.100 -0.167 0.000 1.136 120 Y CB -0.381 37.778 38.460 -0.501 0.000 0.975 120 Y HN 0.161 nan 8.280 nan 0.000 0.498 121 L N -0.728 120.414 121.223 -0.136 0.000 2.017 121 L HA -0.282 4.045 4.340 -0.022 0.000 0.208 121 L C 2.487 179.417 176.870 0.099 0.000 1.073 121 L CA 1.957 56.756 54.840 -0.068 0.000 0.745 121 L CB -0.931 41.227 42.059 0.165 0.000 0.894 121 L HN 0.354 nan 8.230 nan 0.000 0.432 122 H N -0.822 118.313 119.070 0.109 0.000 2.421 122 H HA -0.116 4.427 4.556 -0.023 0.000 0.298 122 H C 2.285 177.694 175.328 0.135 0.000 1.087 122 H CA 0.462 56.683 56.048 0.287 0.000 1.330 122 H CB -0.073 29.823 29.762 0.222 0.000 1.388 122 H HN 0.430 nan 8.280 nan 0.000 0.526 123 G N 1.410 110.270 108.800 0.100 0.000 2.432 123 G HA2 -0.204 3.743 3.960 -0.022 0.000 0.219 123 G HA3 -0.204 3.743 3.960 -0.022 0.000 0.219 123 G C 1.536 176.368 174.900 -0.113 0.000 1.135 123 G CA 1.016 46.108 45.100 -0.013 0.000 0.767 123 G HN 0.563 nan 8.290 nan 0.000 0.550 124 I N -2.952 117.493 120.570 -0.209 0.000 3.875 124 I HA 0.518 4.675 4.170 -0.022 0.000 0.329 124 I C 1.368 177.378 176.117 -0.178 0.000 1.295 124 I CA 0.303 61.472 61.300 -0.217 0.000 1.129 124 I CB 0.099 37.912 38.000 -0.311 0.000 1.008 124 I HN 0.153 nan 8.210 nan 0.000 0.413 125 G N 2.001 110.671 108.800 -0.216 0.000 2.136 125 G HA2 -0.176 3.771 3.960 -0.022 0.000 0.242 125 G HA3 -0.176 3.771 3.960 -0.022 0.000 0.242 125 G C -0.089 174.643 174.900 -0.279 0.000 0.989 125 G CA -0.002 44.770 45.100 -0.547 0.000 0.682 125 G HN 0.357 nan 8.290 nan 0.000 0.522 126 I N 0.833 121.503 120.570 0.168 0.000 2.412 126 I HA 0.578 4.734 4.170 -0.022 0.000 0.296 126 I C 0.433 176.920 176.117 0.615 0.000 0.987 126 I CA -0.386 61.123 61.300 0.349 0.000 1.180 126 I CB 1.572 39.698 38.000 0.210 0.000 1.340 126 I HN 0.100 nan 8.210 nan 0.000 0.455 127 T N 4.386 119.251 114.554 0.518 0.000 2.797 127 T HA 0.249 4.585 4.350 -0.022 0.000 0.279 127 T C 0.985 175.853 174.700 0.281 0.000 0.991 127 T CA -0.289 62.028 62.100 0.361 0.000 0.979 127 T CB 0.753 69.688 68.868 0.112 0.000 0.943 127 T HN 0.606 nan 8.240 nan 0.000 0.444 128 H N 4.757 123.914 119.070 0.145 0.000 2.363 128 H HA 0.077 4.619 4.556 -0.023 0.000 0.301 128 H C 1.235 176.546 175.328 -0.028 0.000 1.074 128 H CA 1.856 57.896 56.048 -0.013 0.000 1.354 128 H CB 0.206 29.873 29.762 -0.159 0.000 1.397 128 H HN 0.832 nan 8.280 nan 0.000 0.516 129 R N -0.585 120.019 120.500 0.173 0.000 3.922 129 R HA -0.183 4.144 4.340 -0.022 0.000 0.447 129 R C -0.481 175.891 176.300 0.119 0.000 1.035 129 R CA 1.240 57.406 56.100 0.110 0.000 1.289 129 R CB -1.685 28.644 30.300 0.049 0.000 1.906 129 R HN 0.344 nan 8.270 nan 0.000 0.540 130 D N 0.324 120.891 120.400 0.278 0.000 3.078 130 D HA 0.286 4.913 4.640 -0.022 0.000 0.363 130 D C -0.416 175.955 176.300 0.118 0.000 1.391 130 D CA -0.272 53.828 54.000 0.166 0.000 0.754 130 D CB 0.285 41.110 40.800 0.042 0.000 1.238 130 D HN 0.157 nan 8.370 nan 0.000 0.500 131 I N 2.174 122.738 120.570 -0.009 0.000 2.533 131 I HA 0.149 4.305 4.170 -0.022 0.000 0.284 131 I C 0.479 176.400 176.117 -0.326 0.000 1.109 131 I CA 0.533 61.677 61.300 -0.260 0.000 1.412 131 I CB 0.259 38.142 38.000 -0.194 0.000 1.396 131 I HN 0.087 nan 8.210 nan 0.000 0.543 132 K N 5.185 125.336 120.400 -0.415 0.000 2.642 132 K HA 0.396 4.703 4.320 -0.022 0.000 0.290 132 K C -2.884 173.531 176.600 -0.308 0.000 1.006 132 K CA -1.402 54.494 56.287 -0.651 0.000 0.869 132 K CB 1.069 32.862 32.500 -1.179 0.000 1.499 132 K HN -0.083 nan 8.250 nan 0.000 0.403 133 P HA -0.144 nan 4.420 nan 0.000 0.219 133 P C 0.184 177.491 177.300 0.011 0.000 1.146 133 P CA 1.256 64.346 63.100 -0.017 0.000 0.808 133 P CB 0.135 31.901 31.700 0.110 0.000 0.779 134 E N -1.040 119.146 120.200 -0.023 0.000 2.347 134 E HA -0.068 4.269 4.350 -0.022 0.000 0.196 134 E C 0.876 177.424 176.600 -0.088 0.000 1.008 134 E CA 0.706 57.058 56.400 -0.080 0.000 0.852 134 E CB -0.567 29.028 29.700 -0.175 0.000 0.783 134 E HN 0.250 nan 8.360 nan 0.000 0.505 135 N N -0.007 118.623 118.700 -0.116 0.000 2.234 135 N HA 0.167 4.893 4.740 -0.022 0.000 0.227 135 N C -0.847 174.583 175.510 -0.133 0.000 1.151 135 N CA 0.112 53.098 53.050 -0.107 0.000 0.865 135 N CB 0.773 39.197 38.487 -0.105 0.000 1.066 135 N HN 0.079 nan 8.380 nan 0.000 0.515 136 L N 1.333 122.484 121.223 -0.120 0.000 2.372 136 L HA 0.498 4.825 4.340 -0.022 0.000 0.273 136 L C -0.443 176.364 176.870 -0.105 0.000 0.989 136 L CA -0.432 54.334 54.840 -0.124 0.000 0.841 136 L CB 1.696 43.664 42.059 -0.152 0.000 1.225 136 L HN -0.233 nan 8.230 nan 0.000 0.414 137 L N 3.653 124.833 121.223 -0.072 0.000 2.331 137 L HA 0.656 4.983 4.340 -0.022 0.000 0.268 137 L C -0.550 176.274 176.870 -0.076 0.000 1.015 137 L CA -0.873 53.928 54.840 -0.064 0.000 0.807 137 L CB 1.835 43.877 42.059 -0.027 0.000 1.293 137 L HN 0.421 nan 8.230 nan 0.000 0.451 138 L N 0.696 121.874 121.223 -0.076 0.000 2.365 138 L HA 0.388 4.715 4.340 -0.022 0.000 0.273 138 L C -0.656 176.180 176.870 -0.056 0.000 1.000 138 L CA -0.897 53.913 54.840 -0.049 0.000 0.819 138 L CB 1.899 43.932 42.059 -0.044 0.000 1.284 138 L HN 0.628 nan 8.230 nan 0.000 0.418 139 D N 1.459 121.841 120.400 -0.029 0.000 2.478 139 D HA -0.011 4.615 4.640 -0.022 0.000 0.274 139 D C 0.970 177.245 176.300 -0.042 0.000 1.234 139 D CA -0.413 53.552 54.000 -0.060 0.000 1.069 139 D CB 0.426 41.212 40.800 -0.023 0.000 1.113 139 D HN 0.620 nan 8.370 nan 0.000 0.571 140 E N -0.037 120.138 120.200 -0.042 0.000 2.333 140 E HA -0.239 4.098 4.350 -0.022 0.000 0.198 140 E C 0.962 177.570 176.600 0.013 0.000 1.007 140 E CA 0.915 57.308 56.400 -0.013 0.000 0.845 140 E CB -0.218 29.485 29.700 0.004 0.000 0.766 140 E HN 0.469 nan 8.360 nan 0.000 0.507 141 R N 0.531 121.044 120.500 0.020 0.000 2.507 141 R HA 0.058 4.385 4.340 -0.022 0.000 0.298 141 R C -0.453 175.879 176.300 0.053 0.000 0.999 141 R CA 0.270 56.388 56.100 0.030 0.000 1.082 141 R CB 0.258 30.572 30.300 0.023 0.000 1.246 141 R HN -0.018 nan 8.270 nan 0.000 0.553 142 D N 0.860 121.305 120.400 0.075 0.000 2.945 142 D HA -0.153 4.473 4.640 -0.022 0.000 0.225 142 D C -0.818 175.613 176.300 0.218 0.000 1.158 142 D CA 0.918 55.013 54.000 0.159 0.000 0.805 142 D CB -1.021 39.884 40.800 0.176 0.000 1.098 142 D HN 0.213 nan 8.370 nan 0.000 0.426 143 N N 0.625 119.402 118.700 0.128 0.000 2.472 143 N HA 0.297 5.023 4.740 -0.022 0.000 0.277 143 N C 0.122 175.704 175.510 0.119 0.000 1.081 143 N CA -0.514 52.612 53.050 0.127 0.000 0.973 143 N CB 1.198 39.727 38.487 0.068 0.000 1.105 143 N HN 0.204 nan 8.380 nan 0.000 0.470 144 L N 2.612 123.926 121.223 0.152 0.000 2.397 144 L HA 0.295 4.622 4.340 -0.022 0.000 0.271 144 L C -0.331 176.572 176.870 0.056 0.000 1.148 144 L CA 0.291 55.173 54.840 0.070 0.000 0.825 144 L CB 0.305 42.410 42.059 0.078 0.000 1.117 144 L HN 0.291 nan 8.230 nan 0.000 0.456 145 K N 6.683 127.098 120.400 0.024 0.000 2.507 145 K HA 0.426 4.732 4.320 -0.022 0.000 0.252 145 K C -0.926 175.699 176.600 0.042 0.000 0.943 145 K CA -0.532 55.787 56.287 0.053 0.000 0.808 145 K CB 1.844 34.374 32.500 0.050 0.000 1.142 145 K HN 0.632 nan 8.250 nan 0.000 0.426 146 I N 1.615 122.231 120.570 0.076 0.000 2.556 146 I HA 0.014 4.171 4.170 -0.022 0.000 0.284 146 I C 0.846 177.058 176.117 0.158 0.000 1.114 146 I CA 0.447 61.763 61.300 0.026 0.000 1.418 146 I CB 0.917 38.926 38.000 0.016 0.000 1.394 146 I HN 0.504 nan 8.210 nan 0.000 0.552 147 S N 3.603 119.325 115.700 0.038 0.000 2.667 147 S HA 0.462 4.919 4.470 -0.022 0.000 0.292 147 S C -1.321 173.319 174.600 0.066 0.000 1.126 147 S CA -0.515 57.771 58.200 0.142 0.000 0.881 147 S CB 1.134 64.382 63.200 0.080 0.000 1.132 147 S HN 0.731 nan 8.310 nan 0.000 0.492 148 D N 0.629 121.113 120.400 0.140 0.000 3.515 148 D HA -0.132 4.495 4.640 -0.022 0.000 0.247 148 D C -0.689 175.516 176.300 -0.158 0.000 1.084 148 D CA 0.624 54.650 54.000 0.042 0.000 1.030 148 D CB -1.485 39.316 40.800 0.003 0.000 0.946 148 D HN 0.394 nan 8.370 nan 0.000 0.420 149 F N -0.064 119.836 119.950 -0.084 0.000 2.663 149 F HA 0.317 4.832 4.527 -0.020 0.000 0.299 149 F C 2.267 177.952 175.800 -0.191 0.000 1.143 149 F CA 0.168 58.051 58.000 -0.196 0.000 1.387 149 F CB 0.352 39.285 39.000 -0.111 0.000 1.019 149 F HN 0.401 nan 8.300 nan 0.000 0.523 150 G N -0.155 108.607 108.800 -0.063 0.000 2.498 150 G HA2 -0.150 3.796 3.960 -0.022 0.000 0.219 150 G HA3 -0.150 3.796 3.960 -0.022 0.000 0.219 150 G C 1.435 176.284 174.900 -0.084 0.000 1.119 150 G CA 0.573 45.636 45.100 -0.062 0.000 0.766 150 G HN 0.421 nan 8.290 nan 0.000 0.552 151 L N 0.045 121.181 121.223 -0.146 0.000 2.766 151 L HA 0.385 4.712 4.340 -0.022 0.000 0.242 151 L C 1.534 178.343 176.870 -0.102 0.000 1.136 151 L CA -0.403 54.367 54.840 -0.116 0.000 0.933 151 L CB 0.223 42.211 42.059 -0.119 0.000 1.241 151 L HN 0.187 nan 8.230 nan 0.000 0.522 152 A N 0.173 122.924 122.820 -0.115 0.000 2.425 152 A HA 0.451 4.758 4.320 -0.022 0.000 0.242 152 A C 0.176 177.790 177.584 0.051 0.000 1.077 152 A CA 0.567 52.603 52.037 -0.001 0.000 0.781 152 A CB 0.630 19.735 19.000 0.176 0.000 1.020 152 A HN 0.122 nan 8.150 nan 0.000 0.494 153 T N 0.045 114.657 114.554 0.098 0.000 2.792 153 T HA 0.449 4.785 4.350 -0.022 0.000 0.303 153 T C -1.112 173.670 174.700 0.137 0.000 1.310 153 T CA -0.396 61.753 62.100 0.081 0.000 1.007 153 T CB 1.110 70.010 68.868 0.052 0.000 1.335 153 T HN 0.643 nan 8.240 nan 0.000 0.504 154 V N 4.288 124.251 119.914 0.082 0.000 2.488 154 V HA 0.332 4.439 4.120 -0.022 0.000 0.277 154 V C 0.632 176.795 176.094 0.115 0.000 1.046 154 V CA 0.118 62.460 62.300 0.070 0.000 0.986 154 V CB 0.489 32.309 31.823 -0.005 0.000 0.989 154 V HN 0.840 nan 8.190 nan 0.000 0.475 155 F N 3.389 123.356 119.950 0.028 0.000 2.728 155 F HA 0.539 5.053 4.527 -0.023 0.000 0.314 155 F C 0.582 176.396 175.800 0.024 0.000 1.094 155 F CA -0.432 57.573 58.000 0.008 0.000 1.217 155 F CB 0.278 39.276 39.000 -0.003 0.000 1.056 155 F HN 0.326 nan 8.300 nan 0.000 0.577 156 R N 0.672 120.809 120.500 -0.606 0.000 2.522 156 R HA 0.390 4.717 4.340 -0.022 0.000 0.283 156 R C -2.533 173.672 176.300 -0.160 0.000 1.074 156 R CA -0.610 55.243 56.100 -0.412 0.000 0.925 156 R CB 1.961 31.870 30.300 -0.652 0.000 1.205 156 R HN 0.249 nan 8.270 nan 0.000 0.436 157 Y N 3.983 124.173 120.300 -0.183 0.000 2.441 157 Y HA 0.217 4.753 4.550 -0.024 0.000 0.334 157 Y C -0.467 175.378 175.900 -0.092 0.000 1.061 157 Y CA -0.654 57.368 58.100 -0.130 0.000 1.032 157 Y CB 1.572 39.972 38.460 -0.100 0.000 1.266 157 Y HN 0.842 nan 8.280 nan 0.000 0.441 158 N N 3.880 122.275 118.700 -0.507 0.000 2.721 158 N HA -0.299 4.428 4.740 -0.022 0.000 0.249 158 N C -0.010 175.416 175.510 -0.139 0.000 1.072 158 N CA 1.639 54.516 53.050 -0.288 0.000 0.710 158 N CB -1.180 37.218 38.487 -0.147 0.000 0.993 158 N HN 0.819 nan 8.380 nan 0.000 0.547 159 N N -1.582 117.031 118.700 -0.144 0.000 2.753 159 N HA -0.265 4.462 4.740 -0.022 0.000 0.251 159 N C -0.438 175.043 175.510 -0.048 0.000 1.097 159 N CA 1.567 54.563 53.050 -0.089 0.000 0.786 159 N CB -0.316 38.129 38.487 -0.070 0.000 1.137 159 N HN 0.612 nan 8.380 nan 0.000 0.566 160 R N 1.258 121.737 120.500 -0.035 0.000 2.437 160 R HA 0.430 4.756 4.340 -0.022 0.000 0.310 160 R C -0.727 175.576 176.300 0.006 0.000 0.955 160 R CA -0.653 55.447 56.100 0.000 0.000 0.851 160 R CB 0.933 31.243 30.300 0.017 0.000 1.161 160 R HN 0.305 nan 8.270 nan 0.000 0.446 161 E N 3.392 123.613 120.200 0.035 0.000 2.313 161 E HA 0.154 4.491 4.350 -0.022 0.000 0.276 161 E C -0.798 175.841 176.600 0.065 0.000 1.031 161 E CA -0.619 55.828 56.400 0.078 0.000 0.857 161 E CB 0.720 30.523 29.700 0.171 0.000 1.040 161 E HN 0.581 nan 8.360 nan 0.000 0.408 162 R N 5.194 125.737 120.500 0.072 0.000 2.445 162 R HA 0.355 4.681 4.340 -0.022 0.000 0.308 162 R C -0.920 175.376 176.300 -0.006 0.000 0.961 162 R CA -0.676 55.435 56.100 0.017 0.000 0.862 162 R CB 0.808 31.110 30.300 0.004 0.000 1.144 162 R HN 0.460 nan 8.270 nan 0.000 0.447 163 L N 4.643 125.800 121.223 -0.111 0.000 2.417 163 L HA 0.276 4.602 4.340 -0.022 0.000 0.268 163 L C 0.118 176.815 176.870 -0.288 0.000 1.158 163 L CA -0.598 54.096 54.840 -0.244 0.000 0.819 163 L CB 0.726 42.595 42.059 -0.318 0.000 1.112 163 L HN 0.550 nan 8.230 nan 0.000 0.458 164 L N 2.017 122.957 121.223 -0.471 0.000 2.399 164 L HA 0.297 4.624 4.340 -0.022 0.000 0.265 164 L C 0.326 176.645 176.870 -0.919 0.000 1.089 164 L CA -0.257 54.241 54.840 -0.571 0.000 0.802 164 L CB 1.121 42.867 42.059 -0.521 0.000 1.180 164 L HN 0.748 nan 8.230 nan 0.000 0.454 165 N N -1.156 117.213 118.700 -0.552 0.000 2.028 165 N HA 0.000 4.727 4.740 -0.022 0.000 0.230 165 N C -0.025 175.455 175.510 -0.051 0.000 1.354 165 N CA -0.444 52.388 53.050 -0.363 0.000 0.855 165 N CB 0.309 38.674 38.487 -0.202 0.000 1.111 165 N HN 0.354 nan 8.380 nan 0.000 0.480 166 K N 1.308 121.697 120.400 -0.017 0.000 2.368 166 K HA 0.152 4.458 4.320 -0.022 0.000 0.282 166 K C -0.603 176.110 176.600 0.187 0.000 1.035 166 K CA -0.204 56.123 56.287 0.068 0.000 0.973 166 K CB 0.495 33.013 32.500 0.029 0.000 0.957 166 K HN 0.164 nan 8.250 nan 0.000 0.474 167 M N 5.493 125.172 119.600 0.132 0.000 2.105 167 M HA 0.142 4.608 4.480 -0.022 0.000 0.350 167 M C -0.429 175.905 176.300 0.057 0.000 1.308 167 M CA -0.419 54.941 55.300 0.100 0.000 1.108 167 M CB 0.161 32.788 32.600 0.045 0.000 1.622 167 M HN 0.815 nan 8.290 nan 0.000 0.468 168 C N 1.301 120.633 119.300 0.053 0.000 3.320 168 C HA 1.033 5.480 4.460 -0.022 0.000 0.335 168 C C 0.151 175.159 174.990 0.029 0.000 1.430 168 C CA 0.115 59.153 59.018 0.033 0.000 1.271 168 C CB 1.060 28.819 27.740 0.031 0.000 1.609 168 C HN 1.116 nan 8.230 nan 0.000 0.457 169 G N 0.546 109.363 108.800 0.027 0.000 2.341 169 G HA2 0.406 4.353 3.960 -0.022 0.000 0.196 169 G HA3 0.406 4.353 3.960 -0.022 0.000 0.196 169 G C -0.774 174.160 174.900 0.056 0.000 1.231 169 G CA 0.038 45.164 45.100 0.044 0.000 1.155 169 G HN 1.658 nan 8.290 nan 0.000 0.529 170 T N 1.441 116.061 114.554 0.110 0.000 2.949 170 T HA 0.526 4.862 4.350 -0.022 0.000 0.300 170 T C 1.701 176.525 174.700 0.207 0.000 0.988 170 T CA -0.160 62.035 62.100 0.158 0.000 0.993 170 T CB 1.562 70.548 68.868 0.197 0.000 0.984 170 T HN 0.648 nan 8.240 nan 0.000 0.442 171 L N 3.281 124.578 121.223 0.124 0.000 2.011 171 L HA -0.174 4.153 4.340 -0.022 0.000 0.225 171 L C -0.582 176.355 176.870 0.111 0.000 1.084 171 L CA 2.032 56.926 54.840 0.090 0.000 0.791 171 L CB -1.217 40.874 42.059 0.054 0.000 0.898 171 L HN 0.471 nan 8.230 nan 0.000 0.440 172 P HA -0.166 nan 4.420 nan 0.000 0.222 172 P C 0.743 177.928 177.300 -0.193 0.000 1.147 172 P CA 1.502 64.545 63.100 -0.094 0.000 0.790 172 P CB -0.038 31.466 31.700 -0.327 0.000 0.780 173 Y N -1.607 118.787 120.300 0.158 0.000 2.458 173 Y HA 0.087 4.625 4.550 -0.021 0.000 0.254 173 Y C 1.369 177.444 175.900 0.291 0.000 1.120 173 Y CA -0.460 57.765 58.100 0.208 0.000 1.282 173 Y CB -0.405 38.128 38.460 0.122 0.000 1.109 173 Y HN -0.234 nan 8.280 nan 0.000 0.526 174 V N -0.213 119.860 119.914 0.264 0.000 2.775 174 V HA 0.689 4.796 4.120 -0.022 0.000 0.299 174 V C 0.464 176.394 176.094 -0.274 0.000 1.062 174 V CA -1.449 60.874 62.300 0.038 0.000 1.063 174 V CB 0.629 32.418 31.823 -0.057 0.000 0.994 174 V HN 0.150 nan 8.190 nan 0.000 0.483 175 A N 5.531 127.995 122.820 -0.594 0.000 2.351 175 A HA 0.615 4.922 4.320 -0.022 0.000 0.257 175 A C -0.846 176.164 177.584 -0.957 0.000 1.087 175 A CA -1.168 50.078 52.037 -1.318 0.000 0.798 175 A CB 0.121 18.623 19.000 -0.830 0.000 1.033 175 A HN 0.834 nan 8.150 nan 0.000 0.488 176 P HA -0.212 nan 4.420 nan 0.000 0.216 176 P C 1.078 178.103 177.300 -0.459 0.000 1.150 176 P CA 1.591 64.287 63.100 -0.673 0.000 0.837 176 P CB 0.025 31.374 31.700 -0.586 0.000 0.786 177 E N 0.699 120.629 120.200 -0.449 0.000 2.204 177 E HA -0.174 4.163 4.350 -0.022 0.000 0.195 177 E C 2.144 178.452 176.600 -0.486 0.000 0.990 177 E CA 0.777 56.975 56.400 -0.336 0.000 0.821 177 E CB -1.393 28.175 29.700 -0.219 0.000 0.750 177 E HN 0.277 nan 8.360 nan 0.000 0.477 178 L N 0.435 121.221 121.223 -0.728 0.000 2.201 178 L HA -0.064 4.263 4.340 -0.022 0.000 0.212 178 L C 2.356 178.985 176.870 -0.402 0.000 1.105 178 L CA 0.804 55.103 54.840 -0.901 0.000 0.775 178 L CB -0.006 41.576 42.059 -0.795 0.000 0.913 178 L HN 0.087 nan 8.230 nan 0.000 0.440 179 L N -1.299 119.739 121.223 -0.309 0.000 2.375 179 L HA -0.013 4.313 4.340 -0.022 0.000 0.215 179 L C 2.130 178.926 176.870 -0.123 0.000 1.108 179 L CA 0.584 55.314 54.840 -0.183 0.000 0.830 179 L CB -0.206 41.740 42.059 -0.189 0.000 0.959 179 L HN 0.149 nan 8.230 nan 0.000 0.457 180 K N -0.669 119.651 120.400 -0.133 0.000 2.365 180 K HA 0.171 4.478 4.320 -0.022 0.000 0.195 180 K C 0.299 176.884 176.600 -0.025 0.000 1.079 180 K CA -0.057 56.187 56.287 -0.072 0.000 0.979 180 K CB 0.600 33.053 32.500 -0.078 0.000 0.929 180 K HN 0.038 nan 8.250 nan 0.000 0.523 181 R N 0.954 121.454 120.500 -0.001 0.000 2.604 181 R HA 0.265 4.592 4.340 -0.022 0.000 0.287 181 R C 0.710 177.103 176.300 0.155 0.000 0.970 181 R CA -0.426 55.722 56.100 0.081 0.000 0.946 181 R CB 1.085 31.458 30.300 0.122 0.000 1.127 181 R HN 0.011 nan 8.270 nan 0.000 0.473 182 R N 0.898 121.455 120.500 0.096 0.000 2.092 182 R HA -0.034 4.293 4.340 -0.022 0.000 0.231 182 R C -0.282 176.038 176.300 0.033 0.000 1.119 182 R CA 1.435 57.574 56.100 0.064 0.000 0.970 182 R CB 0.524 30.831 30.300 0.012 0.000 0.864 182 R HN 0.593 nan 8.270 nan 0.000 0.440 183 E N -1.103 119.103 120.200 0.010 0.000 2.367 183 E HA 0.343 4.680 4.350 -0.022 0.000 0.273 183 E C -1.467 175.075 176.600 -0.096 0.000 0.903 183 E CA -0.721 55.545 56.400 -0.222 0.000 0.764 183 E CB 2.051 31.621 29.700 -0.217 0.000 1.252 183 E HN 0.017 nan 8.360 nan 0.000 0.446 184 F N -2.113 117.766 119.950 -0.117 0.000 2.693 184 F HA 0.403 4.916 4.527 -0.023 0.000 0.309 184 F C -0.485 175.224 175.800 -0.152 0.000 1.129 184 F CA -1.247 56.684 58.000 -0.115 0.000 0.948 184 F CB 0.701 39.664 39.000 -0.061 0.000 1.315 184 F HN 0.295 nan 8.300 nan 0.000 0.447 185 H N 1.187 120.336 119.070 0.131 0.000 2.732 185 H HA 0.377 4.919 4.556 -0.023 0.000 0.351 185 H C 0.748 176.098 175.328 0.037 0.000 1.090 185 H CA 0.690 56.761 56.048 0.038 0.000 1.431 185 H CB 1.890 31.665 29.762 0.022 0.000 1.447 185 H HN 0.951 nan 8.280 nan 0.000 0.582 186 A N 3.849 126.655 122.820 -0.023 0.000 1.873 186 A HA -0.153 4.154 4.320 -0.022 0.000 0.215 186 A C 2.158 179.554 177.584 -0.314 0.000 1.186 186 A CA 1.403 53.316 52.037 -0.207 0.000 0.616 186 A CB -0.294 18.375 19.000 -0.550 0.000 0.823 186 A HN 0.823 nan 8.150 nan 0.000 0.442 187 E N -0.339 119.540 120.200 -0.534 0.000 2.058 187 E HA -0.173 4.163 4.350 -0.022 0.000 0.194 187 E C -0.597 175.960 176.600 -0.073 0.000 0.997 187 E CA 1.670 57.770 56.400 -0.499 0.000 0.801 187 E CB -1.007 28.381 29.700 -0.520 0.000 0.746 187 E HN 0.472 nan 8.360 nan 0.000 0.450 188 P HA -0.123 nan 4.420 nan 0.000 0.220 188 P C 1.326 178.721 177.300 0.159 0.000 1.148 188 P CA 0.868 64.033 63.100 0.110 0.000 0.803 188 P CB 0.099 31.863 31.700 0.107 0.000 0.782 189 V N 0.348 120.326 119.914 0.105 0.000 2.307 189 V HA -0.223 3.884 4.120 -0.022 0.000 0.245 189 V C 2.005 178.214 176.094 0.192 0.000 1.045 189 V CA 2.111 64.471 62.300 0.099 0.000 1.024 189 V CB -1.151 30.699 31.823 0.045 0.000 0.651 189 V HN 0.095 nan 8.190 nan 0.000 0.449 190 D N -0.008 120.500 120.400 0.181 0.000 2.144 190 D HA -0.119 4.508 4.640 -0.022 0.000 0.199 190 D C 2.182 178.618 176.300 0.226 0.000 0.984 190 D CA 1.118 55.247 54.000 0.215 0.000 0.834 190 D CB -0.237 40.740 40.800 0.295 0.000 0.955 190 D HN 0.296 nan 8.370 nan 0.000 0.465 191 V N 0.897 120.960 119.914 0.248 0.000 2.295 191 V HA -0.211 3.895 4.120 -0.022 0.000 0.246 191 V C 2.203 178.468 176.094 0.286 0.000 1.049 191 V CA 1.391 63.834 62.300 0.239 0.000 1.024 191 V CB -0.470 31.488 31.823 0.224 0.000 0.648 191 V HN 0.403 nan 8.190 nan 0.000 0.447 192 W N 1.673 123.053 121.300 0.133 0.000 2.335 192 W HA -0.255 4.391 4.660 -0.023 0.000 0.311 192 W C 2.777 179.388 176.519 0.153 0.000 1.213 192 W CA 2.687 60.117 57.345 0.141 0.000 1.274 192 W CB -0.615 28.913 29.460 0.114 0.000 1.148 192 W HN 0.514 nan 8.180 nan 0.000 0.498 193 S N 0.207 116.182 115.700 0.457 0.000 2.382 193 S HA -0.236 4.220 4.470 -0.022 0.000 0.228 193 S C 1.997 176.733 174.600 0.228 0.000 1.027 193 S CA 1.578 59.997 58.200 0.366 0.000 0.991 193 S CB -1.356 62.024 63.200 0.300 0.000 0.823 193 S HN 0.283 nan 8.310 nan 0.000 0.469 194 C N 2.039 121.455 119.300 0.192 0.000 2.425 194 C HA 0.087 4.534 4.460 -0.022 0.000 0.277 194 C C 3.053 178.207 174.990 0.274 0.000 1.280 194 C CA 0.461 59.610 59.018 0.218 0.000 1.744 194 C CB -1.941 25.916 27.740 0.195 0.000 1.989 194 C HN 0.783 nan 8.230 nan 0.000 0.491 195 G N 0.649 109.530 108.800 0.135 0.000 2.408 195 G HA2 -0.113 3.834 3.960 -0.022 0.000 0.217 195 G HA3 -0.113 3.834 3.960 -0.022 0.000 0.217 195 G C 1.387 176.185 174.900 -0.170 0.000 1.150 195 G CA 0.636 45.707 45.100 -0.049 0.000 0.776 195 G HN 0.400 nan 8.290 nan 0.000 0.542 196 I N 0.966 121.435 120.570 -0.169 0.000 2.252 196 I HA -0.092 4.064 4.170 -0.022 0.000 0.245 196 I C 2.937 179.019 176.117 -0.057 0.000 1.102 196 I CA 0.645 61.821 61.300 -0.207 0.000 1.385 196 I CB -1.166 36.746 38.000 -0.148 0.000 1.064 196 I HN 0.023 nan 8.210 nan 0.000 0.414 197 V N 1.035 121.023 119.914 0.124 0.000 2.287 197 V HA -0.269 3.838 4.120 -0.022 0.000 0.248 197 V C 2.593 178.714 176.094 0.045 0.000 1.053 197 V CA 1.574 63.955 62.300 0.134 0.000 1.027 197 V CB -0.691 31.218 31.823 0.142 0.000 0.646 197 V HN 0.317 nan 8.190 nan 0.000 0.447 198 L N -0.027 121.218 121.223 0.036 0.000 2.046 198 L HA -0.156 4.170 4.340 -0.022 0.000 0.208 198 L C 2.453 179.205 176.870 -0.197 0.000 1.077 198 L CA 2.496 57.280 54.840 -0.094 0.000 0.747 198 L CB -1.038 40.824 42.059 -0.328 0.000 0.896 198 L HN 0.359 nan 8.230 nan 0.000 0.432 199 T N -0.092 114.317 114.554 -0.241 0.000 2.684 199 T HA -0.193 4.144 4.350 -0.022 0.000 0.267 199 T C 1.912 176.421 174.700 -0.318 0.000 1.036 199 T CA 1.496 63.397 62.100 -0.330 0.000 1.148 199 T CB -0.596 68.001 68.868 -0.450 0.000 0.863 199 T HN 0.541 nan 8.240 nan 0.000 0.436 200 A N 1.437 124.106 122.820 -0.252 0.000 1.902 200 A HA -0.059 4.247 4.320 -0.022 0.000 0.217 200 A C 2.360 179.841 177.584 -0.171 0.000 1.181 200 A CA 1.548 53.456 52.037 -0.215 0.000 0.623 200 A CB -0.690 18.236 19.000 -0.125 0.000 0.818 200 A HN 0.459 nan 8.150 nan 0.000 0.443 201 M N -0.880 118.653 119.600 -0.111 0.000 2.213 201 M HA -0.058 4.408 4.480 -0.022 0.000 0.263 201 M C 1.738 177.987 176.300 -0.085 0.000 1.062 201 M CA 1.256 56.520 55.300 -0.060 0.000 1.105 201 M CB -0.349 32.272 32.600 0.035 0.000 1.385 201 M HN 0.354 nan 8.290 nan 0.000 0.417 202 L N -1.328 119.808 121.223 -0.144 0.000 2.529 202 L HA 0.105 4.432 4.340 -0.022 0.000 0.223 202 L C 2.018 178.781 176.870 -0.178 0.000 1.113 202 L CA 0.172 54.917 54.840 -0.159 0.000 0.861 202 L CB -0.185 41.737 42.059 -0.227 0.000 1.012 202 L HN 0.212 nan 8.230 nan 0.000 0.461 203 A N -1.226 121.463 122.820 -0.217 0.000 2.340 203 A HA 0.444 4.751 4.320 -0.022 0.000 0.213 203 A C 1.520 178.973 177.584 -0.219 0.000 1.299 203 A CA 0.573 52.467 52.037 -0.239 0.000 0.994 203 A CB 0.402 19.195 19.000 -0.343 0.000 1.132 203 A HN 0.305 nan 8.150 nan 0.000 0.519 204 G N 0.508 109.181 108.800 -0.211 0.000 2.198 204 G HA2 -0.199 3.747 3.960 -0.022 0.000 0.260 204 G HA3 -0.199 3.747 3.960 -0.022 0.000 0.260 204 G C -0.168 174.600 174.900 -0.220 0.000 1.025 204 G CA 1.001 45.980 45.100 -0.201 0.000 0.769 204 G HN 1.460 nan 8.290 nan 0.000 0.507 205 E N -1.100 118.940 120.200 -0.267 0.000 2.388 205 E HA 0.583 4.920 4.350 -0.022 0.000 0.280 205 E C -0.694 175.683 176.600 -0.372 0.000 1.019 205 E CA -1.315 54.917 56.400 -0.280 0.000 0.806 205 E CB 0.774 30.313 29.700 -0.268 0.000 1.246 205 E HN 0.221 nan 8.360 nan 0.000 0.443 206 L N 3.091 124.100 121.223 -0.356 0.000 2.350 206 L HA 0.349 4.675 4.340 -0.022 0.000 0.275 206 L C -1.329 175.197 176.870 -0.573 0.000 1.099 206 L CA -1.795 52.755 54.840 -0.484 0.000 0.808 206 L CB 0.995 42.801 42.059 -0.421 0.000 1.149 206 L HN 0.624 nan 8.230 nan 0.000 0.442 207 P HA -0.058 nan 4.420 nan 0.000 0.222 207 P C -0.850 176.219 177.300 -0.385 0.000 1.153 207 P CA 0.983 63.544 63.100 -0.898 0.000 0.798 207 P CB 0.178 30.987 31.700 -1.486 0.000 0.796 208 W N -2.570 118.672 121.300 -0.097 0.000 3.146 208 W HA 0.407 5.053 4.660 -0.023 0.000 0.319 208 W C 0.060 176.544 176.519 -0.058 0.000 1.258 208 W CA -0.832 56.500 57.345 -0.023 0.000 1.189 208 W CB -0.485 29.025 29.460 0.083 0.000 1.412 208 W HN -0.444 nan 8.180 nan 0.000 0.567 209 D N 0.581 121.137 120.400 0.261 0.000 2.178 209 D HA -0.087 4.540 4.640 -0.022 0.000 0.202 209 D C 0.332 176.738 176.300 0.176 0.000 0.974 209 D CA 1.759 55.846 54.000 0.144 0.000 0.841 209 D CB 0.344 41.202 40.800 0.097 0.000 0.953 209 D HN 0.543 nan 8.370 nan 0.000 0.478 210 Q N -1.744 118.194 119.800 0.231 0.000 2.666 210 Q HA 0.285 4.611 4.340 -0.022 0.000 0.276 210 Q C -3.070 172.798 176.000 -0.221 0.000 0.952 210 Q CA -1.426 54.433 55.803 0.093 0.000 0.850 210 Q CB 1.835 30.571 28.738 -0.003 0.000 1.512 210 Q HN -0.226 nan 8.270 nan 0.000 0.395 211 P HA 0.042 nan 4.420 nan 0.000 0.214 211 P C -0.664 176.178 177.300 -0.763 0.000 1.826 211 P CA 0.169 62.491 63.100 -1.297 0.000 0.977 211 P CB 0.012 30.919 31.700 -1.323 0.000 1.930 212 S N -0.558 114.944 115.700 -0.330 0.000 2.638 212 S HA 0.332 4.788 4.470 -0.022 0.000 0.298 212 S C 0.871 175.497 174.600 0.043 0.000 1.111 212 S CA -0.659 57.471 58.200 -0.117 0.000 1.027 212 S CB 1.328 64.481 63.200 -0.079 0.000 1.064 212 S HN -0.007 nan 8.310 nan 0.000 0.525 213 D N 1.362 121.787 120.400 0.041 0.000 2.309 213 D HA -0.078 4.548 4.640 -0.022 0.000 0.212 213 D C 1.678 178.001 176.300 0.039 0.000 0.968 213 D CA 1.574 55.606 54.000 0.053 0.000 0.882 213 D CB -0.167 40.646 40.800 0.020 0.000 0.918 213 D HN 0.705 nan 8.370 nan 0.000 0.503 214 S N -0.790 114.927 115.700 0.029 0.000 2.548 214 S HA 0.006 4.463 4.470 -0.022 0.000 0.215 214 S C 1.026 175.653 174.600 0.045 0.000 0.976 214 S CA -0.569 57.648 58.200 0.028 0.000 0.908 214 S CB -0.174 63.035 63.200 0.016 0.000 0.781 214 S HN 0.195 nan 8.310 nan 0.000 0.519 215 C N 2.966 122.304 119.300 0.063 0.000 2.281 215 C HA 0.449 4.896 4.460 -0.022 0.000 0.336 215 C C 1.859 176.923 174.990 0.123 0.000 1.217 215 C CA -0.427 58.647 59.018 0.093 0.000 1.730 215 C CB -0.049 27.747 27.740 0.092 0.000 2.338 215 C HN 0.641 nan 8.230 nan 0.000 0.521 216 Q N 3.023 122.889 119.800 0.110 0.000 2.112 216 Q HA -0.182 4.145 4.340 -0.022 0.000 0.206 216 Q C 1.719 177.817 176.000 0.163 0.000 0.987 216 Q CA 2.343 58.213 55.803 0.110 0.000 0.858 216 Q CB 0.018 28.810 28.738 0.091 0.000 0.905 216 Q HN 0.886 nan 8.270 nan 0.000 0.420 217 E N -1.340 118.998 120.200 0.230 0.000 2.153 217 E HA -0.157 4.179 4.350 -0.022 0.000 0.194 217 E C 1.457 178.357 176.600 0.501 0.000 0.988 217 E CA 1.067 57.679 56.400 0.354 0.000 0.811 217 E CB -0.379 29.548 29.700 0.378 0.000 0.746 217 E HN 0.464 nan 8.360 nan 0.000 0.466 218 Y N 0.726 121.134 120.300 0.179 0.000 2.263 218 Y HA -0.096 4.441 4.550 -0.022 0.000 0.292 218 Y C 2.151 178.070 175.900 0.031 0.000 1.130 218 Y CA 1.197 59.231 58.100 -0.110 0.000 1.179 218 Y CB -0.269 37.876 38.460 -0.526 0.000 0.998 218 Y HN -0.064 nan 8.280 nan 0.000 0.532 219 S N 0.267 115.940 115.700 -0.045 0.000 2.382 219 S HA -0.181 4.276 4.470 -0.022 0.000 0.228 219 S C 1.522 176.087 174.600 -0.058 0.000 1.027 219 S CA 1.429 59.559 58.200 -0.116 0.000 0.991 219 S CB -0.361 62.822 63.200 -0.028 0.000 0.823 219 S HN 0.509 nan 8.310 nan 0.000 0.469 220 D N 0.538 120.980 120.400 0.070 0.000 2.123 220 D HA -0.124 4.503 4.640 -0.022 0.000 0.196 220 D C 1.447 177.806 176.300 0.098 0.000 0.992 220 D CA 0.728 54.784 54.000 0.095 0.000 0.833 220 D CB -0.333 40.566 40.800 0.166 0.000 0.954 220 D HN 0.558 nan 8.370 nan 0.000 0.455 221 W N 1.918 123.224 121.300 0.010 0.000 2.358 221 W HA -0.159 4.488 4.660 -0.022 0.000 0.303 221 W C 1.623 178.015 176.519 -0.211 0.000 1.208 221 W CA 0.933 58.225 57.345 -0.088 0.000 1.274 221 W CB -0.018 29.556 29.460 0.191 0.000 1.138 221 W HN -0.035 nan 8.180 nan 0.000 0.515 222 K N 0.355 120.536 120.400 -0.365 0.000 2.147 222 K HA -0.179 4.128 4.320 -0.022 0.000 0.205 222 K C 1.500 177.890 176.600 -0.351 0.000 1.049 222 K CA 1.569 57.580 56.287 -0.460 0.000 0.936 222 K CB -0.282 31.950 32.500 -0.447 0.000 0.722 222 K HN 0.279 nan 8.250 nan 0.000 0.446 223 E N 0.589 120.640 120.200 -0.249 0.000 2.476 223 E HA 0.003 4.339 4.350 -0.022 0.000 0.191 223 E C -0.426 176.061 176.600 -0.188 0.000 1.064 223 E CA -0.010 56.285 56.400 -0.174 0.000 0.866 223 E CB 0.298 29.944 29.700 -0.090 0.000 0.952 223 E HN 0.114 nan 8.360 nan 0.000 0.492 224 K N 0.420 120.636 120.400 -0.307 0.000 3.230 224 K HA -0.195 4.112 4.320 -0.022 0.000 0.285 224 K C -0.584 175.915 176.600 -0.167 0.000 1.196 224 K CA 0.659 56.764 56.287 -0.303 0.000 0.838 224 K CB -1.732 30.612 32.500 -0.261 0.000 1.262 224 K HN 0.181 nan 8.250 nan 0.000 0.492 225 K N 1.646 121.943 120.400 -0.172 0.000 2.480 225 K HA 0.035 4.342 4.320 -0.022 0.000 0.241 225 K C 1.328 177.702 176.600 -0.378 0.000 1.261 225 K CA 0.487 56.565 56.287 -0.348 0.000 1.193 225 K CB -0.130 32.136 32.500 -0.390 0.000 1.598 225 K HN 0.280 nan 8.250 nan 0.000 0.278 226 T N -2.507 111.968 114.554 -0.131 0.000 3.160 226 T HA -0.113 4.223 4.350 -0.022 0.000 0.257 226 T C 1.439 176.218 174.700 0.131 0.000 1.147 226 T CA 0.259 62.415 62.100 0.093 0.000 1.064 226 T CB -0.459 68.493 68.868 0.140 0.000 0.949 226 T HN 0.537 nan 8.240 nan 0.000 0.526 227 Y N 0.570 120.975 120.300 0.176 0.000 2.529 227 Y HA 0.552 5.089 4.550 -0.022 0.000 0.290 227 Y C 0.500 176.479 175.900 0.130 0.000 1.177 227 Y CA -1.320 56.856 58.100 0.127 0.000 1.305 227 Y CB -0.735 37.773 38.460 0.080 0.000 1.047 227 Y HN 0.160 nan 8.280 nan 0.000 0.522 228 L N 1.011 122.174 121.223 -0.099 0.000 2.387 228 L HA 0.321 4.647 4.340 -0.022 0.000 0.266 228 L C -0.027 176.854 176.870 0.019 0.000 1.059 228 L CA -1.068 53.777 54.840 0.009 0.000 0.801 228 L CB 0.545 42.575 42.059 -0.049 0.000 1.223 228 L HN 0.044 nan 8.230 nan 0.000 0.456 229 N N 1.810 120.471 118.700 -0.065 0.000 2.482 229 N HA 0.148 4.874 4.740 -0.022 0.000 0.260 229 N C -1.743 173.495 175.510 -0.453 0.000 1.236 229 N CA -1.321 51.598 53.050 -0.218 0.000 0.938 229 N CB 0.771 39.153 38.487 -0.175 0.000 1.128 229 N HN 0.372 nan 8.380 nan 0.000 0.448 230 P HA 0.065 nan 4.420 nan 0.000 0.251 230 P C 0.648 177.581 177.300 -0.611 0.000 1.223 230 P CA 0.479 63.138 63.100 -0.736 0.000 0.796 230 P CB 0.092 31.246 31.700 -0.910 0.000 1.068 231 W N 1.721 122.945 121.300 -0.127 0.000 2.325 231 W HA -0.073 4.574 4.660 -0.023 0.000 0.299 231 W C 2.439 178.922 176.519 -0.060 0.000 1.215 231 W CA 0.821 58.111 57.345 -0.092 0.000 1.244 231 W CB -1.138 28.329 29.460 0.011 0.000 1.140 231 W HN -0.047 nan 8.180 nan 0.000 0.523 232 K N 1.276 121.739 120.400 0.105 0.000 2.211 232 K HA -0.185 4.122 4.320 -0.022 0.000 0.204 232 K C 1.614 178.224 176.600 0.016 0.000 1.047 232 K CA 1.345 57.679 56.287 0.078 0.000 0.935 232 K CB -0.130 32.412 32.500 0.070 0.000 0.728 232 K HN 0.102 nan 8.250 nan 0.000 0.452 233 K N -0.011 120.360 120.400 -0.048 0.000 2.418 233 K HA 0.099 4.406 4.320 -0.022 0.000 0.195 233 K C 0.139 176.695 176.600 -0.074 0.000 1.035 233 K CA 0.239 56.483 56.287 -0.072 0.000 1.003 233 K CB 0.308 32.734 32.500 -0.123 0.000 0.793 233 K HN 0.150 nan 8.250 nan 0.000 0.494 234 I N 1.672 122.204 120.570 -0.063 0.000 2.353 234 I HA 0.048 4.205 4.170 -0.022 0.000 0.293 234 I C 0.077 176.156 176.117 -0.062 0.000 0.992 234 I CA -0.886 60.359 61.300 -0.091 0.000 1.268 234 I CB 1.131 39.068 38.000 -0.105 0.000 1.387 234 I HN -0.011 nan 8.210 nan 0.000 0.478 235 D N 3.407 123.751 120.400 -0.094 0.000 2.419 235 D HA -0.058 4.569 4.640 -0.022 0.000 0.236 235 D C 1.416 177.680 176.300 -0.060 0.000 1.165 235 D CA 0.395 54.360 54.000 -0.058 0.000 0.882 235 D CB 1.065 41.838 40.800 -0.045 0.000 1.201 235 D HN 0.616 nan 8.370 nan 0.000 0.443 236 S N 2.424 118.122 115.700 -0.005 0.000 2.387 236 S HA -0.276 4.181 4.470 -0.022 0.000 0.230 236 S C 1.996 176.599 174.600 0.006 0.000 1.035 236 S CA 1.101 59.313 58.200 0.020 0.000 1.014 236 S CB -0.692 62.533 63.200 0.042 0.000 0.836 236 S HN 0.561 nan 8.310 nan 0.000 0.466 237 A N 3.568 126.391 122.820 0.005 0.000 1.835 237 A HA 0.037 4.344 4.320 -0.022 0.000 0.215 237 A C 0.530 178.045 177.584 -0.115 0.000 1.199 237 A CA 1.584 53.652 52.037 0.052 0.000 0.615 237 A CB -1.776 17.356 19.000 0.221 0.000 0.838 237 A HN 0.620 nan 8.150 nan 0.000 0.444 238 P HA -0.101 nan 4.420 nan 0.000 0.221 238 P C 1.591 178.616 177.300 -0.459 0.000 1.150 238 P CA 0.839 63.339 63.100 -0.999 0.000 0.800 238 P CB -0.142 30.546 31.700 -1.688 0.000 0.787 239 L N 0.410 121.477 121.223 -0.260 0.000 2.083 239 L HA -0.061 4.265 4.340 -0.022 0.000 0.209 239 L C 2.475 179.341 176.870 -0.007 0.000 1.083 239 L CA 1.873 56.648 54.840 -0.109 0.000 0.752 239 L CB -1.540 40.514 42.059 -0.008 0.000 0.899 239 L HN -0.092 nan 8.230 nan 0.000 0.433 240 A N -0.885 121.969 122.820 0.056 0.000 1.933 240 A HA -0.184 4.123 4.320 -0.022 0.000 0.218 240 A C 2.199 179.857 177.584 0.122 0.000 1.175 240 A CA 1.778 53.903 52.037 0.146 0.000 0.628 240 A CB -0.880 18.186 19.000 0.110 0.000 0.814 240 A HN 0.470 nan 8.150 nan 0.000 0.444 241 L N -0.305 120.951 121.223 0.054 0.000 2.056 241 L HA -0.032 4.294 4.340 -0.022 0.000 0.207 241 L C 2.175 179.064 176.870 0.031 0.000 1.078 241 L CA 1.572 56.456 54.840 0.073 0.000 0.749 241 L CB -0.541 41.566 42.059 0.080 0.000 0.901 241 L HN 0.377 nan 8.230 nan 0.000 0.433 242 L N -1.145 120.039 121.223 -0.065 0.000 2.131 242 L HA -0.214 4.113 4.340 -0.022 0.000 0.210 242 L C 2.588 179.497 176.870 0.065 0.000 1.092 242 L CA 0.848 55.628 54.840 -0.100 0.000 0.759 242 L CB -0.883 41.045 42.059 -0.218 0.000 0.903 242 L HN 0.405 nan 8.230 nan 0.000 0.435 243 H N 0.547 119.713 119.070 0.161 0.000 2.456 243 H HA -0.111 4.431 4.556 -0.022 0.000 0.296 243 H C 2.053 177.444 175.328 0.106 0.000 1.079 243 H CA 1.202 57.339 56.048 0.148 0.000 1.322 243 H CB 0.217 29.964 29.762 -0.024 0.000 1.388 243 H HN 0.374 nan 8.280 nan 0.000 0.538 244 K N -0.294 120.226 120.400 0.201 0.000 2.262 244 K HA 0.076 4.383 4.320 -0.022 0.000 0.200 244 K C 2.158 178.851 176.600 0.156 0.000 1.049 244 K CA 0.341 56.720 56.287 0.153 0.000 0.979 244 K CB 0.602 33.178 32.500 0.126 0.000 0.773 244 K HN 0.160 nan 8.250 nan 0.000 0.474 245 I N 1.070 121.718 120.570 0.130 0.000 2.339 245 I HA -0.145 4.012 4.170 -0.022 0.000 0.245 245 I C 1.074 177.241 176.117 0.082 0.000 1.096 245 I CA 0.848 62.212 61.300 0.108 0.000 1.408 245 I CB 0.074 38.105 38.000 0.052 0.000 1.092 245 I HN 0.010 nan 8.210 nan 0.000 0.423 246 L N 2.410 123.624 121.223 -0.014 0.000 2.727 246 L HA 0.175 4.502 4.340 -0.022 0.000 0.237 246 L C -0.528 176.615 176.870 0.456 0.000 1.370 246 L CA -0.304 54.421 54.840 -0.191 0.000 1.248 246 L CB -0.428 41.395 42.059 -0.393 0.000 1.556 246 L HN -0.031 nan 8.230 nan 0.000 0.420 247 V N 0.494 120.710 119.914 0.504 0.000 2.407 247 V HA 0.046 4.153 4.120 -0.022 0.000 0.278 247 V C 1.331 177.753 176.094 0.548 0.000 1.037 247 V CA -0.280 62.283 62.300 0.440 0.000 0.900 247 V CB 1.910 33.892 31.823 0.265 0.000 0.983 247 V HN 0.531 nan 8.190 nan 0.000 0.459 248 E N 4.265 124.720 120.200 0.425 0.000 2.038 248 E HA -0.218 4.118 4.350 -0.022 0.000 0.195 248 E C 1.151 177.837 176.600 0.144 0.000 1.000 248 E CA 1.062 57.641 56.400 0.297 0.000 0.803 248 E CB 0.058 29.887 29.700 0.214 0.000 0.750 248 E HN 0.726 nan 8.360 nan 0.000 0.448 249 N N 1.117 119.893 118.700 0.127 0.000 2.406 249 N HA -0.003 4.723 4.740 -0.022 0.000 0.265 249 N C -1.838 173.736 175.510 0.107 0.000 1.203 249 N CA -1.597 51.505 53.050 0.086 0.000 0.945 249 N CB 1.275 39.803 38.487 0.068 0.000 1.165 249 N HN 0.031 nan 8.380 nan 0.000 0.485 250 P HA -0.092 nan 4.420 nan 0.000 0.219 250 P C 0.715 178.068 177.300 0.088 0.000 1.146 250 P CA 0.972 64.135 63.100 0.104 0.000 0.808 250 P CB 0.326 32.081 31.700 0.091 0.000 0.779 251 S N -0.288 115.455 115.700 0.072 0.000 2.453 251 S HA 0.076 4.533 4.470 -0.022 0.000 0.231 251 S C 1.999 176.625 174.600 0.043 0.000 1.005 251 S CA 0.992 59.216 58.200 0.041 0.000 0.949 251 S CB -0.441 62.783 63.200 0.041 0.000 0.774 251 S HN 0.233 nan 8.310 nan 0.000 0.510 252 A N 0.945 123.803 122.820 0.064 0.000 2.220 252 A HA 0.261 4.568 4.320 -0.022 0.000 0.211 252 A C 1.040 178.677 177.584 0.089 0.000 1.176 252 A CA -0.250 51.826 52.037 0.065 0.000 0.834 252 A CB -0.043 18.994 19.000 0.062 0.000 0.868 252 A HN 0.346 nan 8.150 nan 0.000 0.488 253 R N 0.396 120.967 120.500 0.117 0.000 2.679 253 R HA 0.283 4.609 4.340 -0.022 0.000 0.268 253 R C -0.053 176.320 176.300 0.121 0.000 1.044 253 R CA -0.260 55.933 56.100 0.155 0.000 1.105 253 R CB 0.199 30.625 30.300 0.211 0.000 0.989 253 R HN 0.414 nan 8.270 nan 0.000 0.447 254 I N 3.347 123.994 120.570 0.128 0.000 2.752 254 I HA -0.043 4.114 4.170 -0.022 0.000 0.287 254 I C 0.358 176.536 176.117 0.102 0.000 1.188 254 I CA 0.449 61.812 61.300 0.105 0.000 1.427 254 I CB 0.814 38.881 38.000 0.111 0.000 1.365 254 I HN 0.835 nan 8.210 nan 0.000 0.585 255 T N 4.267 118.866 114.554 0.075 0.000 2.912 255 T HA 0.373 4.710 4.350 -0.022 0.000 0.280 255 T C 1.356 176.093 174.700 0.061 0.000 0.989 255 T CA -0.707 61.434 62.100 0.069 0.000 0.995 255 T CB 1.383 70.280 68.868 0.048 0.000 1.077 255 T HN 0.532 nan 8.240 nan 0.000 0.531 256 I N 0.754 121.362 120.570 0.064 0.000 2.226 256 I HA -0.040 4.117 4.170 -0.022 0.000 0.245 256 I C -0.727 175.379 176.117 -0.019 0.000 1.100 256 I CA 0.829 62.144 61.300 0.025 0.000 1.374 256 I CB -1.409 36.614 38.000 0.038 0.000 1.057 256 I HN 0.496 nan 8.210 nan 0.000 0.413 257 P HA -0.154 nan 4.420 nan 0.000 0.218 257 P C 0.963 178.249 177.300 -0.022 0.000 1.148 257 P CA 1.478 64.574 63.100 -0.007 0.000 0.822 257 P CB -0.013 31.696 31.700 0.016 0.000 0.784 258 D N -1.348 119.049 120.400 -0.005 0.000 2.213 258 D HA 0.004 4.630 4.640 -0.022 0.000 0.205 258 D C 1.983 178.273 176.300 -0.017 0.000 0.961 258 D CA 0.618 54.620 54.000 0.004 0.000 0.853 258 D CB -0.436 40.382 40.800 0.029 0.000 0.967 258 D HN 0.180 nan 8.370 nan 0.000 0.496 259 I N 1.026 121.572 120.570 -0.040 0.000 2.208 259 I HA -0.253 3.903 4.170 -0.022 0.000 0.245 259 I C 2.040 177.929 176.117 -0.380 0.000 1.097 259 I CA 1.140 62.390 61.300 -0.084 0.000 1.363 259 I CB -0.109 37.878 38.000 -0.021 0.000 1.051 259 I HN -0.098 nan 8.210 nan 0.000 0.413 260 K N 0.797 120.927 120.400 -0.449 0.000 2.442 260 K HA -0.139 4.167 4.320 -0.022 0.000 0.198 260 K C 1.537 178.050 176.600 -0.145 0.000 1.044 260 K CA 0.930 56.897 56.287 -0.534 0.000 0.948 260 K CB -0.015 32.347 32.500 -0.229 0.000 0.762 260 K HN 0.375 nan 8.250 nan 0.000 0.472 261 K N 0.700 121.063 120.400 -0.062 0.000 2.358 261 K HA 0.012 4.318 4.320 -0.022 0.000 0.197 261 K C -0.054 176.599 176.600 0.088 0.000 1.025 261 K CA -0.100 56.207 56.287 0.034 0.000 1.104 261 K CB 0.253 32.770 32.500 0.028 0.000 0.855 261 K HN 0.130 nan 8.250 nan 0.000 0.531 262 D N 1.276 121.744 120.400 0.113 0.000 2.443 262 D HA -0.051 4.576 4.640 -0.022 0.000 0.239 262 D C 1.244 177.687 176.300 0.239 0.000 1.136 262 D CA -0.000 54.114 54.000 0.191 0.000 0.879 262 D CB 0.984 41.933 40.800 0.248 0.000 1.195 262 D HN -0.033 nan 8.370 nan 0.000 0.443 263 R N 2.893 123.519 120.500 0.209 0.000 2.083 263 R HA -0.179 4.147 4.340 -0.022 0.000 0.237 263 R C 1.734 178.179 176.300 0.242 0.000 1.137 263 R CA 1.607 57.822 56.100 0.191 0.000 0.951 263 R CB -0.410 29.986 30.300 0.160 0.000 0.851 263 R HN 0.801 nan 8.270 nan 0.000 0.434 264 W N 0.304 121.678 121.300 0.124 0.000 2.358 264 W HA -0.231 4.415 4.660 -0.023 0.000 0.303 264 W C 1.836 178.455 176.519 0.167 0.000 1.208 264 W CA 1.554 58.963 57.345 0.106 0.000 1.274 264 W CB -0.623 28.872 29.460 0.059 0.000 1.138 264 W HN 0.194 nan 8.180 nan 0.000 0.515 265 Y N 1.359 121.742 120.300 0.139 0.000 2.256 265 Y HA -0.256 4.280 4.550 -0.023 0.000 0.288 265 Y C 1.798 177.712 175.900 0.022 0.000 1.155 265 Y CA 2.289 60.427 58.100 0.064 0.000 1.203 265 Y CB -0.459 38.161 38.460 0.268 0.000 0.980 265 Y HN -0.054 nan 8.280 nan 0.000 0.530 266 N N 0.324 119.105 118.700 0.135 0.000 2.230 266 N HA 0.007 4.734 4.740 -0.022 0.000 0.202 266 N C -0.292 175.196 175.510 -0.037 0.000 1.119 266 N CA 0.075 53.154 53.050 0.049 0.000 0.851 266 N CB 0.207 38.760 38.487 0.110 0.000 0.990 266 N HN 0.239 nan 8.380 nan 0.000 0.497 267 K N 2.481 122.810 120.400 -0.117 0.000 2.339 267 K HA 0.213 4.520 4.320 -0.022 0.000 0.286 267 K C -2.588 173.930 176.600 -0.136 0.000 1.050 267 K CA -1.427 54.798 56.287 -0.104 0.000 0.956 267 K CB 0.788 33.231 32.500 -0.094 0.000 0.990 267 K HN -0.186 nan 8.250 nan 0.000 0.475 268 P HA 0.112 nan 4.420 nan 0.000 0.276 268 P C -1.090 176.167 177.300 -0.071 0.000 1.243 268 P CA 0.062 63.120 63.100 -0.070 0.000 0.768 268 P CB 0.570 32.247 31.700 -0.039 0.000 0.856 269 L N 3.355 124.524 121.223 -0.090 0.000 2.388 269 L HA 0.647 4.974 4.340 -0.022 0.000 0.264 269 L C 0.097 176.930 176.870 -0.062 0.000 0.998 269 L CA -0.759 54.038 54.840 -0.071 0.000 0.817 269 L CB 2.541 44.540 42.059 -0.101 0.000 1.338 269 L HN 0.248 nan 8.230 nan 0.000 0.414 270 K N 1.597 121.973 120.400 -0.041 0.000 2.527 270 K HA 0.461 4.767 4.320 -0.022 0.000 0.260 270 K C -1.248 175.335 176.600 -0.029 0.000 0.937 270 K CA -0.836 55.427 56.287 -0.039 0.000 0.826 270 K CB 2.411 34.892 32.500 -0.031 0.000 1.359 270 K HN 0.392 nan 8.250 nan 0.000 0.434 271 K N 0.665 121.045 120.400 -0.033 0.000 2.117 271 K HA 0.607 4.914 4.320 -0.022 0.000 0.240 271 K C 0.110 176.699 176.600 -0.018 0.000 1.031 271 K CA -0.572 55.700 56.287 -0.025 0.000 0.909 271 K CB 1.374 33.856 32.500 -0.031 0.000 1.097 271 K HN 0.827 nan 8.250 nan 0.000 0.492 272 G N 0.000 108.792 108.800 -0.013 0.000 5.446 272 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 272 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 272 G CA 0.000 nan 45.100 nan 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925