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 1m9x_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 0.782 120.714 119.914 0.031 0.000 2.323 2 V HA -0.087 4.033 4.120 0.000 0.000 0.244 2 V C 0.760 176.880 176.094 0.043 0.000 1.041 2 V CA 1.472 63.793 62.300 0.036 0.000 1.025 2 V CB -0.318 31.529 31.823 0.041 0.000 0.656 2 V HN 0.735 nan 8.190 nan 0.000 0.451 3 N N 1.463 120.194 118.700 0.052 0.000 2.408 3 N HA 0.286 5.026 4.740 0.000 0.000 0.257 3 N C -2.511 173.014 175.510 0.026 0.000 1.064 3 N CA -1.417 51.662 53.050 0.050 0.000 0.952 3 N CB 0.763 39.294 38.487 0.073 0.000 1.093 3 N HN 0.306 nan 8.380 nan 0.000 0.490 4 P HA 0.225 nan 4.420 nan 0.000 0.274 4 P C -0.552 176.760 177.300 0.021 0.000 1.246 4 P CA -0.264 62.853 63.100 0.029 0.000 0.795 4 P CB 0.793 32.517 31.700 0.040 0.000 1.006 5 T N 0.495 115.075 114.554 0.044 0.000 2.807 5 T HA 0.441 4.792 4.350 0.000 0.000 0.279 5 T C -0.323 174.446 174.700 0.114 0.000 0.993 5 T CA -0.400 61.736 62.100 0.060 0.000 0.970 5 T CB 1.066 69.963 68.868 0.048 0.000 0.950 5 T HN 0.082 nan 8.240 nan 0.000 0.441 6 V N 4.057 124.065 119.914 0.157 0.000 2.769 6 V HA 0.740 4.861 4.120 0.000 0.000 0.312 6 V C -0.848 175.376 176.094 0.216 0.000 1.061 6 V CA -1.024 61.374 62.300 0.164 0.000 0.931 6 V CB 1.633 33.569 31.823 0.189 0.000 1.010 6 V HN 0.866 nan 8.190 nan 0.000 0.433 7 F N 2.564 122.588 119.950 0.123 0.000 2.522 7 F HA 0.878 5.405 4.527 0.000 0.000 0.324 7 F C -1.504 174.490 175.800 0.324 0.000 1.077 7 F CA -1.219 56.842 58.000 0.103 0.000 0.944 7 F CB 1.308 40.346 39.000 0.064 0.000 1.175 7 F HN 0.211 nan 8.300 nan 0.000 0.468 8 F N 1.659 121.784 119.950 0.292 0.000 2.495 8 F HA 0.383 4.910 4.527 0.000 0.000 0.327 8 F C -0.417 175.572 175.800 0.315 0.000 1.103 8 F CA -1.516 56.638 58.000 0.256 0.000 0.949 8 F CB 1.608 40.825 39.000 0.362 0.000 1.142 8 F HN 0.475 nan 8.300 nan 0.000 0.457 9 D N 3.960 124.633 120.400 0.455 0.000 2.373 9 D HA 0.294 4.934 4.640 0.000 0.000 0.227 9 D C 0.107 176.539 176.300 0.219 0.000 1.091 9 D CA -0.086 54.094 54.000 0.301 0.000 0.840 9 D CB 1.408 42.369 40.800 0.268 0.000 1.060 9 D HN 0.095 nan 8.370 nan 0.000 0.502 10 I N 1.676 122.358 120.570 0.186 0.000 2.472 10 I HA 0.470 4.640 4.170 0.000 0.000 0.290 10 I C 0.657 176.817 176.117 0.071 0.000 1.016 10 I CA -0.687 60.695 61.300 0.135 0.000 1.348 10 I CB 0.951 39.019 38.000 0.112 0.000 1.417 10 I HN 0.250 nan 8.210 nan 0.000 0.521 11 A N 6.043 128.889 122.820 0.042 0.000 2.423 11 A HA 0.808 5.128 4.320 0.000 0.000 0.304 11 A C -1.086 176.463 177.584 -0.059 0.000 1.104 11 A CA -0.517 51.522 52.037 0.003 0.000 0.757 11 A CB 1.879 20.886 19.000 0.013 0.000 1.313 11 A HN 0.389 nan 8.150 nan 0.000 0.423 12 V N 2.027 121.881 119.914 -0.100 0.000 2.443 12 V HA 0.341 4.462 4.120 0.000 0.000 0.293 12 V C -0.711 175.305 176.094 -0.130 0.000 1.021 12 V CA -0.412 61.757 62.300 -0.219 0.000 0.848 12 V CB 1.280 32.902 31.823 -0.335 0.000 0.998 12 V HN 0.991 nan 8.190 nan 0.000 0.424 13 D N 4.561 124.894 120.400 -0.113 0.000 2.706 13 D HA -0.211 4.429 4.640 0.000 0.000 0.230 13 D C 1.392 177.674 176.300 -0.031 0.000 1.184 13 D CA 1.831 55.798 54.000 -0.055 0.000 0.628 13 D CB -0.882 39.896 40.800 -0.037 0.000 1.019 13 D HN 1.404 nan 8.370 nan 0.000 0.415 14 G N -0.869 107.914 108.800 -0.028 0.000 2.179 14 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 14 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 14 G C 0.007 174.905 174.900 -0.004 0.000 0.977 14 G CA 0.345 45.438 45.100 -0.011 0.000 0.641 14 G HN 0.395 nan 8.290 nan 0.000 0.533 15 E N 1.183 121.378 120.200 -0.009 0.000 2.156 15 E HA 0.442 4.792 4.350 0.000 0.000 0.279 15 E C -2.460 174.144 176.600 0.008 0.000 0.965 15 E CA -2.217 54.185 56.400 0.003 0.000 0.789 15 E CB 1.421 31.125 29.700 0.007 0.000 1.098 15 E HN 0.118 nan 8.360 nan 0.000 0.397 16 P HA -0.030 nan 4.420 nan 0.000 0.264 16 P C 0.280 177.598 177.300 0.030 0.000 1.193 16 P CA 0.043 63.160 63.100 0.027 0.000 0.763 16 P CB 0.616 32.333 31.700 0.029 0.000 0.810 17 L N 3.225 124.469 121.223 0.035 0.000 2.453 17 L HA 0.580 4.920 4.340 0.000 0.000 0.190 17 L C 0.868 177.764 176.870 0.044 0.000 1.093 17 L CA 1.736 56.602 54.840 0.043 0.000 0.834 17 L CB -0.385 41.700 42.059 0.043 0.000 1.090 17 L HN 0.622 nan 8.230 nan 0.000 0.489 18 G N -0.732 108.098 108.800 0.050 0.000 2.327 18 G HA2 0.214 4.174 3.960 0.000 0.000 0.291 18 G HA3 0.214 4.174 3.960 0.000 0.000 0.291 18 G C -1.648 173.293 174.900 0.068 0.000 1.290 18 G CA -0.611 44.516 45.100 0.045 0.000 0.857 18 G HN 0.240 nan 8.290 nan 0.000 0.520 19 R N -0.546 119.984 120.500 0.050 0.000 2.474 19 R HA 0.733 5.073 4.340 0.000 0.000 0.295 19 R C -1.052 175.257 176.300 0.016 0.000 0.980 19 R CA -0.509 55.637 56.100 0.076 0.000 0.934 19 R CB 1.736 32.062 30.300 0.043 0.000 1.101 19 R HN 0.424 nan 8.270 nan 0.000 0.469 20 V N 3.386 123.310 119.914 0.016 0.000 2.604 20 V HA 0.427 4.547 4.120 0.000 0.000 0.305 20 V C -0.429 175.434 176.094 -0.384 0.000 1.043 20 V CA -0.654 61.513 62.300 -0.223 0.000 0.888 20 V CB 1.802 33.469 31.823 -0.259 0.000 0.995 20 V HN 1.011 nan 8.190 nan 0.000 0.429 21 S N 3.457 118.852 115.700 -0.508 0.000 2.607 21 S HA 0.907 5.377 4.470 0.000 0.000 0.303 21 S C -1.200 172.962 174.600 -0.731 0.000 1.086 21 S CA -0.618 57.321 58.200 -0.436 0.000 0.995 21 S CB 1.895 65.019 63.200 -0.128 0.000 1.084 21 S HN 0.344 nan 8.310 nan 0.000 0.507 22 F N 0.047 119.904 119.950 -0.154 0.000 2.569 22 F HA 0.475 5.002 4.527 0.000 0.000 0.312 22 F C 0.078 175.735 175.800 -0.239 0.000 1.109 22 F CA -0.770 57.081 58.000 -0.249 0.000 0.919 22 F CB 1.918 40.701 39.000 -0.362 0.000 1.211 22 F HN 0.774 nan 8.300 nan 0.000 0.446 23 E N 3.850 123.967 120.200 -0.138 0.000 2.259 23 E HA 0.431 4.781 4.350 0.000 0.000 0.281 23 E C -1.388 174.876 176.600 -0.560 0.000 1.037 23 E CA -0.331 55.906 56.400 -0.271 0.000 0.854 23 E CB 0.747 30.297 29.700 -0.250 0.000 1.051 23 E HN 0.606 nan 8.360 nan 0.000 0.409 24 L N 5.161 126.154 121.223 -0.383 0.000 2.296 24 L HA 0.317 4.657 4.340 0.000 0.000 0.286 24 L C -0.553 176.163 176.870 -0.257 0.000 1.023 24 L CA -0.933 53.690 54.840 -0.362 0.000 0.812 24 L CB 0.771 42.791 42.059 -0.066 0.000 1.223 24 L HN 0.623 nan 8.230 nan 0.000 0.421 25 F N 2.312 122.272 119.950 0.017 0.000 2.661 25 F HA 0.191 4.719 4.527 0.000 0.000 0.356 25 F C 1.421 177.246 175.800 0.042 0.000 1.244 25 F CA -0.465 57.545 58.000 0.018 0.000 1.290 25 F CB -0.193 38.803 39.000 -0.005 0.000 1.677 25 F HN 0.590 nan 8.300 nan 0.000 0.649 26 A N 0.681 123.605 122.820 0.174 0.000 2.067 26 A HA -0.186 4.134 4.320 0.000 0.000 0.219 26 A C 1.977 179.623 177.584 0.104 0.000 1.158 26 A CA 1.545 53.653 52.037 0.118 0.000 0.661 26 A CB -0.504 18.543 19.000 0.078 0.000 0.801 26 A HN 0.556 nan 8.150 nan 0.000 0.452 27 D N -0.913 119.559 120.400 0.121 0.000 2.363 27 D HA -0.071 4.569 4.640 0.000 0.000 0.220 27 D C 1.324 177.659 176.300 0.059 0.000 0.994 27 D CA 0.867 54.914 54.000 0.078 0.000 0.890 27 D CB 0.029 40.871 40.800 0.069 0.000 0.906 27 D HN 0.324 nan 8.370 nan 0.000 0.530 28 K N -0.137 120.312 120.400 0.082 0.000 2.443 28 K HA 0.165 4.485 4.320 0.000 0.000 0.200 28 K C 0.631 177.264 176.600 0.056 0.000 1.278 28 K CA 0.572 56.885 56.287 0.043 0.000 0.925 28 K CB 1.722 34.227 32.500 0.010 0.000 1.225 28 K HN 0.207 nan 8.250 nan 0.000 0.514 29 V N 0.421 120.395 119.914 0.100 0.000 2.468 29 V HA 0.284 4.404 4.120 0.000 0.000 0.256 29 V C -2.188 173.960 176.094 0.089 0.000 0.998 29 V CA -1.343 61.013 62.300 0.092 0.000 1.114 29 V CB 1.219 33.122 31.823 0.132 0.000 1.378 29 V HN -0.149 nan 8.190 nan 0.000 0.573 30 P HA -0.159 nan 4.420 nan 0.000 0.218 30 P C 1.423 178.743 177.300 0.033 0.000 1.149 30 P CA 1.408 64.536 63.100 0.048 0.000 0.817 30 P CB 0.619 32.336 31.700 0.027 0.000 0.785 31 K N -0.415 119.988 120.400 0.004 0.000 2.103 31 K HA -0.047 4.273 4.320 0.000 0.000 0.204 31 K C 1.932 178.535 176.600 0.005 0.000 1.052 31 K CA 1.525 57.785 56.287 -0.046 0.000 0.945 31 K CB -0.276 32.103 32.500 -0.202 0.000 0.722 31 K HN -0.005 nan 8.250 nan 0.000 0.443 32 T N 0.525 115.121 114.554 0.070 0.000 2.851 32 T HA -0.002 4.348 4.350 0.000 0.000 0.262 32 T C 1.819 176.459 174.700 -0.100 0.000 1.043 32 T CA 0.991 63.141 62.100 0.083 0.000 1.140 32 T CB -0.146 68.756 68.868 0.055 0.000 0.872 32 T HN 0.347 nan 8.240 nan 0.000 0.446 33 A N 1.766 124.595 122.820 0.015 0.000 1.877 33 A HA -0.147 4.173 4.320 0.000 0.000 0.216 33 A C 2.208 179.840 177.584 0.080 0.000 1.186 33 A CA 2.051 54.146 52.037 0.096 0.000 0.620 33 A CB -0.683 18.394 19.000 0.129 0.000 0.822 33 A HN 0.457 nan 8.150 nan 0.000 0.443 34 E N 0.590 120.818 120.200 0.048 0.000 2.085 34 E HA -0.236 4.114 4.350 0.000 0.000 0.194 34 E C 1.796 178.367 176.600 -0.048 0.000 0.994 34 E CA 1.846 58.255 56.400 0.014 0.000 0.801 34 E CB -0.463 29.254 29.700 0.028 0.000 0.743 34 E HN 0.660 nan 8.360 nan 0.000 0.453 35 N N -0.882 117.779 118.700 -0.065 0.000 2.043 35 N HA -0.190 4.550 4.740 0.000 0.000 0.193 35 N C 1.690 177.175 175.510 -0.041 0.000 1.037 35 N CA 1.682 54.638 53.050 -0.157 0.000 0.851 35 N CB -0.552 37.878 38.487 -0.094 0.000 1.027 35 N HN 0.287 nan 8.380 nan 0.000 0.422 36 F N 1.172 121.065 119.950 -0.096 0.000 2.134 36 F HA -0.018 4.509 4.527 0.000 0.000 0.299 36 F C 2.596 178.395 175.800 -0.001 0.000 1.097 36 F CA 1.185 59.197 58.000 0.021 0.000 1.264 36 F CB -0.254 38.766 39.000 0.033 0.000 1.001 36 F HN 0.014 nan 8.300 nan 0.000 0.479 37 R N 0.470 121.054 120.500 0.141 0.000 2.070 37 R HA -0.167 4.173 4.340 0.000 0.000 0.233 37 R C 2.308 178.532 176.300 -0.127 0.000 1.137 37 R CA 1.512 57.628 56.100 0.028 0.000 0.945 37 R CB -0.753 29.574 30.300 0.045 0.000 0.845 37 R HN 0.380 nan 8.270 nan 0.000 0.430 38 A N 0.974 123.689 122.820 -0.176 0.000 1.930 38 A HA -0.060 4.260 4.320 0.000 0.000 0.217 38 A C 2.232 179.589 177.584 -0.378 0.000 1.175 38 A CA 0.897 52.779 52.037 -0.257 0.000 0.627 38 A CB -0.395 18.441 19.000 -0.274 0.000 0.815 38 A HN 0.339 nan 8.150 nan 0.000 0.443 39 L N -0.318 120.628 121.223 -0.461 0.000 2.201 39 L HA -0.126 4.214 4.340 0.000 0.000 0.212 39 L C 2.569 179.027 176.870 -0.687 0.000 1.105 39 L CA 1.228 55.624 54.840 -0.740 0.000 0.775 39 L CB -0.293 41.087 42.059 -1.131 0.000 0.913 39 L HN 0.290 nan 8.230 nan 0.000 0.440 40 S N -1.017 114.425 115.700 -0.430 0.000 2.436 40 S HA -0.112 4.358 4.470 0.000 0.000 0.228 40 S C 2.026 176.492 174.600 -0.224 0.000 1.014 40 S CA 1.543 59.615 58.200 -0.213 0.000 0.950 40 S CB -0.151 62.955 63.200 -0.157 0.000 0.784 40 S HN 0.641 nan 8.310 nan 0.000 0.504 41 T N -2.103 112.308 114.554 -0.238 0.000 3.051 41 T HA 0.383 4.733 4.350 0.000 0.000 0.255 41 T C 1.606 176.177 174.700 -0.215 0.000 1.085 41 T CA 0.947 62.932 62.100 -0.191 0.000 1.109 41 T CB 0.020 68.797 68.868 -0.151 0.000 0.921 41 T HN 0.507 nan 8.240 nan 0.000 0.488 42 G N 2.303 110.921 108.800 -0.304 0.000 2.157 42 G HA2 -0.329 3.632 3.960 0.000 0.000 0.248 42 G HA3 -0.329 3.632 3.960 0.000 0.000 0.248 42 G C 0.697 175.399 174.900 -0.329 0.000 0.979 42 G CA 0.601 45.503 45.100 -0.330 0.000 0.650 42 G HN 0.780 nan 8.290 nan 0.000 0.529 43 E N 0.218 120.237 120.200 -0.301 0.000 2.333 43 E HA -0.097 4.253 4.350 0.000 0.000 0.198 43 E C 1.707 178.112 176.600 -0.325 0.000 1.007 43 E CA 1.056 57.303 56.400 -0.255 0.000 0.845 43 E CB -0.135 29.445 29.700 -0.200 0.000 0.766 43 E HN 0.382 nan 8.360 nan 0.000 0.507 44 K N 0.037 120.122 120.400 -0.525 0.000 2.426 44 K HA 0.094 4.414 4.320 0.000 0.000 0.193 44 K C 1.229 177.435 176.600 -0.657 0.000 1.028 44 K CA 0.724 56.612 56.287 -0.666 0.000 1.047 44 K CB 0.794 32.703 32.500 -0.985 0.000 0.821 44 K HN 0.377 nan 8.250 nan 0.000 0.513 45 G N 1.729 110.229 108.800 -0.500 0.000 2.141 45 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 45 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 45 G C -0.047 174.786 174.900 -0.111 0.000 0.984 45 G CA 0.294 45.251 45.100 -0.238 0.000 0.660 45 G HN 0.338 nan 8.290 nan 0.000 0.525 46 F N -3.021 116.806 119.950 -0.204 0.000 2.773 46 F HA 0.834 5.361 4.527 0.000 0.000 0.314 46 F C 0.440 175.870 175.800 -0.618 0.000 1.160 46 F CA -0.669 57.151 58.000 -0.299 0.000 0.920 46 F CB 0.810 39.727 39.000 -0.138 0.000 1.323 46 F HN 1.355 nan 8.300 nan 0.000 0.457 47 G N -0.175 108.133 108.800 -0.819 0.000 2.339 47 G HA2 0.122 4.082 3.960 0.000 0.000 0.275 47 G HA3 0.122 4.082 3.960 0.000 0.000 0.275 47 G C -1.204 173.173 174.900 -0.872 0.000 1.323 47 G CA -0.377 44.008 45.100 -1.192 0.000 0.927 47 G HN 0.709 nan 8.290 nan 0.000 0.486 48 Y N 0.754 120.777 120.300 -0.462 0.000 2.373 48 Y HA 0.185 4.735 4.550 0.000 0.000 0.293 48 Y C 2.016 177.785 175.900 -0.219 0.000 1.129 48 Y CA 0.945 58.880 58.100 -0.275 0.000 1.226 48 Y CB -0.105 38.161 38.460 -0.324 0.000 1.000 48 Y HN 0.463 nan 8.280 nan 0.000 0.549 49 K N 0.374 120.727 120.400 -0.079 0.000 2.472 49 K HA 0.187 4.507 4.320 0.000 0.000 0.280 49 K C 1.205 177.801 176.600 -0.007 0.000 1.028 49 K CA 1.113 57.365 56.287 -0.058 0.000 1.045 49 K CB -0.184 32.275 32.500 -0.069 0.000 0.902 49 K HN 0.509 nan 8.250 nan 0.000 0.478 50 G N 2.258 111.060 108.800 0.003 0.000 2.217 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 50 G C 0.108 175.042 174.900 0.057 0.000 0.990 50 G CA 0.378 45.494 45.100 0.027 0.000 0.627 50 G HN 0.891 nan 8.290 nan 0.000 0.522 51 S N -0.307 115.453 115.700 0.101 0.000 2.655 51 S HA 0.685 5.155 4.470 0.000 0.000 0.265 51 S C 0.705 175.351 174.600 0.078 0.000 1.240 51 S CA 0.162 58.470 58.200 0.181 0.000 0.986 51 S CB 1.670 65.024 63.200 0.257 0.000 0.985 51 S HN 1.875 nan 8.310 nan 0.000 0.562 52 C N -0.871 118.492 119.300 0.104 0.000 2.779 52 C HA 0.809 5.269 4.460 0.000 0.000 0.314 52 C C -0.709 174.304 174.990 0.039 0.000 1.231 52 C CA -1.327 57.748 59.018 0.095 0.000 1.652 52 C CB -0.267 27.544 27.740 0.118 0.000 2.198 52 C HN 0.730 nan 8.230 nan 0.000 0.483 53 F N 2.915 122.902 119.950 0.061 0.000 2.405 53 F HA 0.284 4.811 4.527 0.000 0.000 0.358 53 F C 2.042 177.850 175.800 0.013 0.000 1.151 53 F CA 0.030 58.041 58.000 0.019 0.000 1.161 53 F CB 0.198 39.212 39.000 0.022 0.000 1.245 53 F HN 0.817 nan 8.300 nan 0.000 0.545 54 H N 2.321 121.438 119.070 0.078 0.000 2.551 54 H HA 0.175 4.731 4.556 0.000 0.000 0.266 54 H C 0.318 175.695 175.328 0.081 0.000 0.964 54 H CA 0.130 56.220 56.048 0.070 0.000 1.180 54 H CB 0.355 30.136 29.762 0.033 0.000 1.408 54 H HN 0.485 nan 8.280 nan 0.000 0.563 55 R N 0.910 121.152 120.500 -0.429 0.000 2.518 55 R HA 0.474 4.814 4.340 0.000 0.000 0.296 55 R C -1.836 174.418 176.300 -0.077 0.000 1.080 55 R CA -0.401 55.553 56.100 -0.244 0.000 0.922 55 R CB 1.015 31.088 30.300 -0.377 0.000 1.184 55 R HN 0.123 nan 8.270 nan 0.000 0.445 56 I N 6.526 127.110 120.570 0.024 0.000 2.468 56 I HA 0.368 4.538 4.170 0.000 0.000 0.285 56 I C -0.514 175.654 176.117 0.087 0.000 1.039 56 I CA -0.753 60.589 61.300 0.070 0.000 1.074 56 I CB 2.181 40.240 38.000 0.100 0.000 1.228 56 I HN 0.530 nan 8.210 nan 0.000 0.436 57 I N 8.262 128.900 120.570 0.113 0.000 2.405 57 I HA 0.307 4.478 4.170 0.000 0.000 0.280 57 I C -2.291 173.926 176.117 0.166 0.000 1.027 57 I CA -2.004 59.391 61.300 0.159 0.000 1.161 57 I CB 1.481 39.642 38.000 0.268 0.000 1.300 57 I HN 0.191 nan 8.210 nan 0.000 0.463 58 P HA 0.041 nan 4.420 nan 0.000 0.262 58 P C 0.924 178.302 177.300 0.130 0.000 1.182 58 P CA 0.652 63.809 63.100 0.096 0.000 0.761 58 P CB 0.595 32.328 31.700 0.054 0.000 0.795 59 G N 1.292 110.171 108.800 0.133 0.000 2.162 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 59 G C 0.150 175.214 174.900 0.273 0.000 0.976 59 G CA 0.299 45.493 45.100 0.157 0.000 0.655 59 G HN 0.522 nan 8.290 nan 0.000 0.533 60 F N 0.195 120.187 119.950 0.071 0.000 2.043 60 F HA 0.727 5.254 4.527 0.000 0.000 0.236 60 F C 0.510 176.351 175.800 0.068 0.000 1.117 60 F CA 1.398 59.444 58.000 0.076 0.000 1.263 60 F CB 0.294 39.337 39.000 0.071 0.000 1.642 60 F HN 0.453 nan 8.300 nan 0.000 0.518 61 M N -0.260 119.253 119.600 -0.146 0.000 2.732 61 M HA 0.493 4.973 4.480 0.000 0.000 0.272 61 M C -1.983 174.308 176.300 -0.015 0.000 1.203 61 M CA -1.070 54.127 55.300 -0.173 0.000 0.841 61 M CB 1.715 34.066 32.600 -0.414 0.000 1.685 61 M HN -0.040 nan 8.290 nan 0.000 0.492 62 C N 1.507 120.859 119.300 0.087 0.000 2.298 62 C HA 0.791 5.251 4.460 0.000 0.000 0.323 62 C C -0.467 174.706 174.990 0.305 0.000 1.284 62 C CA -0.320 58.796 59.018 0.163 0.000 1.577 62 C CB 0.859 28.644 27.740 0.074 0.000 2.249 62 C HN 0.868 nan 8.230 nan 0.000 0.497 63 Q N 1.828 121.737 119.800 0.182 0.000 2.337 63 Q HA 0.705 5.045 4.340 0.000 0.000 0.266 63 Q C -0.141 175.683 176.000 -0.293 0.000 1.023 63 Q CA -0.110 55.668 55.803 -0.042 0.000 0.829 63 Q CB 1.918 30.555 28.738 -0.168 0.000 1.306 63 Q HN 0.981 nan 8.270 nan 0.000 0.449 64 G N -0.165 108.162 108.800 -0.789 0.000 2.782 64 G HA2 0.577 4.537 3.960 0.000 0.000 0.304 64 G HA3 0.577 4.537 3.960 0.000 0.000 0.304 64 G C 0.026 174.373 174.900 -0.920 0.000 1.315 64 G CA -0.207 44.316 45.100 -0.961 0.000 0.791 64 G HN 1.140 nan 8.290 nan 0.000 0.519 65 G N -0.729 107.793 108.800 -0.463 0.000 2.159 65 G HA2 -0.183 3.777 3.960 0.000 0.000 0.227 65 G HA3 -0.183 3.777 3.960 0.000 0.000 0.227 65 G C 0.101 175.150 174.900 0.250 0.000 0.986 65 G CA 0.633 45.815 45.100 0.136 0.000 0.651 65 G HN 0.935 nan 8.290 nan 0.000 0.523 66 D N 0.924 121.324 120.400 -0.000 0.000 2.558 66 D HA 0.411 5.051 4.640 0.000 0.000 0.221 66 D C 1.407 177.555 176.300 -0.254 0.000 1.143 66 D CA -0.929 52.951 54.000 -0.200 0.000 1.010 66 D CB -0.874 39.703 40.800 -0.371 0.000 1.068 66 D HN 0.393 nan 8.370 nan 0.000 0.511 67 F N 0.469 120.337 119.950 -0.138 0.000 2.732 67 F HA 0.191 4.718 4.527 0.000 0.000 0.303 67 F C 1.578 177.148 175.800 -0.384 0.000 1.110 67 F CA 0.131 58.020 58.000 -0.185 0.000 1.355 67 F CB -0.325 38.692 39.000 0.029 0.000 1.081 67 F HN 0.107 nan 8.300 nan 0.000 0.565 68 T N -2.976 111.145 114.554 -0.722 0.000 3.038 68 T HA 0.258 4.608 4.350 0.000 0.000 0.244 68 T C 1.671 176.090 174.700 -0.469 0.000 1.016 68 T CA -0.099 61.690 62.100 -0.519 0.000 1.098 68 T CB 0.022 68.586 68.868 -0.506 0.000 0.954 68 T HN 0.259 nan 8.240 nan 0.000 0.469 69 R N -0.069 120.122 120.500 -0.514 0.000 2.469 69 R HA 0.222 4.562 4.340 0.000 0.000 0.250 69 R C 0.043 176.194 176.300 -0.247 0.000 0.909 69 R CA 0.146 56.060 56.100 -0.309 0.000 1.050 69 R CB 0.054 30.230 30.300 -0.208 0.000 1.256 69 R HN 0.480 nan 8.270 nan 0.000 0.550 70 H N 0.987 119.968 119.070 -0.148 0.000 3.047 70 H HA -0.126 4.430 4.556 0.000 0.000 0.263 70 H C 0.057 175.268 175.328 -0.195 0.000 1.168 70 H CA 1.411 57.380 56.048 -0.132 0.000 1.152 70 H CB -1.686 28.049 29.762 -0.045 0.000 1.278 70 H HN 0.473 nan 8.280 nan 0.000 0.339 71 N N -1.542 116.994 118.700 -0.273 0.000 2.142 71 N HA 0.256 4.996 4.740 0.000 0.000 0.233 71 N C 1.379 176.641 175.510 -0.414 0.000 1.335 71 N CA 0.879 53.774 53.050 -0.258 0.000 0.837 71 N CB 0.644 39.088 38.487 -0.071 0.000 1.238 71 N HN 0.378 nan 8.380 nan 0.000 0.501 72 G N 0.237 108.622 108.800 -0.693 0.000 2.254 72 G HA2 -0.346 3.614 3.960 0.000 0.000 0.225 72 G HA3 -0.346 3.614 3.960 0.000 0.000 0.225 72 G C 0.968 175.772 174.900 -0.160 0.000 1.003 72 G CA 0.746 45.649 45.100 -0.329 0.000 0.622 72 G HN 0.740 nan 8.290 nan 0.000 0.507 73 T N -0.853 113.602 114.554 -0.166 0.000 3.100 73 T HA 0.544 4.894 4.350 0.000 0.000 0.253 73 T C 1.421 176.035 174.700 -0.142 0.000 1.118 73 T CA 1.346 63.378 62.100 -0.113 0.000 1.058 73 T CB 0.714 69.528 68.868 -0.090 0.000 0.953 73 T HN 1.358 nan 8.240 nan 0.000 0.515 74 G N -0.213 108.461 108.800 -0.209 0.000 2.990 74 G HA2 0.663 4.623 3.960 0.000 0.000 0.208 74 G HA3 0.663 4.623 3.960 0.000 0.000 0.208 74 G C 0.077 174.814 174.900 -0.272 0.000 1.334 74 G CA -0.594 44.352 45.100 -0.255 0.000 1.024 74 G HN 1.107 nan 8.290 nan 0.000 0.574 75 G N -1.172 107.381 108.800 -0.413 0.000 2.640 75 G HA2 0.504 4.465 3.960 0.000 0.000 0.686 75 G HA3 0.504 4.465 3.960 0.000 0.000 0.686 75 G C -0.828 173.865 174.900 -0.345 0.000 1.229 75 G CA -0.069 44.788 45.100 -0.404 0.000 0.796 75 G HN 1.396 nan 8.290 nan 0.000 0.654 76 K N -0.546 119.667 120.400 -0.311 0.000 2.569 76 K HA 0.760 5.081 4.320 0.000 0.000 0.259 76 K C 0.190 176.869 176.600 0.131 0.000 0.932 76 K CA -0.266 55.952 56.287 -0.116 0.000 0.833 76 K CB 1.475 33.823 32.500 -0.252 0.000 1.340 76 K HN 1.524 nan 8.250 nan 0.000 0.429 77 S N 2.086 117.894 115.700 0.181 0.000 2.661 77 S HA 0.246 4.716 4.470 0.000 0.000 0.265 77 S C 1.358 176.022 174.600 0.106 0.000 1.225 77 S CA -0.547 57.787 58.200 0.223 0.000 0.986 77 S CB 0.104 63.532 63.200 0.379 0.000 1.008 77 S HN 0.847 nan 8.310 nan 0.000 0.565 78 I N -2.462 118.003 120.570 -0.174 0.000 3.564 78 I HA 0.195 4.365 4.170 0.000 0.000 0.294 78 I C 0.420 176.325 176.117 -0.354 0.000 1.289 78 I CA 0.337 61.476 61.300 -0.268 0.000 1.325 78 I CB -0.474 37.218 38.000 -0.513 0.000 1.039 78 I HN 0.527 nan 8.210 nan 0.000 0.474 79 Y N 2.047 122.349 120.300 0.002 0.000 2.457 79 Y HA 0.454 5.004 4.550 0.000 0.000 0.263 79 Y C 1.985 177.897 175.900 0.021 0.000 1.164 79 Y CA -0.090 57.993 58.100 -0.028 0.000 1.274 79 Y CB 0.192 38.587 38.460 -0.108 0.000 1.097 79 Y HN 0.374 nan 8.280 nan 0.000 0.523 80 G N 0.454 109.331 108.800 0.128 0.000 2.179 80 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 80 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 80 G C 0.050 175.002 174.900 0.086 0.000 0.977 80 G CA 0.401 45.553 45.100 0.086 0.000 0.641 80 G HN 0.473 nan 8.290 nan 0.000 0.533 81 E N -1.409 118.874 120.200 0.139 0.000 2.409 81 E HA 0.593 4.943 4.350 0.000 0.000 0.280 81 E C -1.041 175.691 176.600 0.218 0.000 1.079 81 E CA -1.386 55.093 56.400 0.133 0.000 0.840 81 E CB 0.651 30.415 29.700 0.107 0.000 1.309 81 E HN -0.071 nan 8.360 nan 0.000 0.447 82 K N 0.901 121.400 120.400 0.164 0.000 2.319 82 K HA 0.345 4.665 4.320 0.000 0.000 0.265 82 K C -0.192 176.561 176.600 0.255 0.000 1.000 82 K CA 0.000 56.399 56.287 0.186 0.000 0.943 82 K CB -0.186 32.350 32.500 0.062 0.000 0.950 82 K HN 0.504 nan 8.250 nan 0.000 0.485 83 F N -0.967 119.022 119.950 0.065 0.000 2.577 83 F HA 0.398 4.925 4.527 0.000 0.000 0.318 83 F C 0.412 176.209 175.800 -0.006 0.000 1.065 83 F CA -1.413 56.597 58.000 0.017 0.000 0.929 83 F CB 0.636 39.631 39.000 -0.009 0.000 1.237 83 F HN 0.447 nan 8.300 nan 0.000 0.468 84 E N 0.653 120.913 120.200 0.101 0.000 2.422 84 E HA 0.003 4.353 4.350 0.000 0.000 0.260 84 E C -0.985 175.559 176.600 -0.092 0.000 1.108 84 E CA -0.237 56.155 56.400 -0.013 0.000 0.943 84 E CB 0.254 29.961 29.700 0.012 0.000 0.961 84 E HN 0.633 nan 8.360 nan 0.000 0.443 85 D N 2.102 122.421 120.400 -0.135 0.000 2.363 85 D HA -0.034 4.606 4.640 0.000 0.000 0.263 85 D C 0.824 176.961 176.300 -0.273 0.000 1.258 85 D CA 0.217 54.064 54.000 -0.255 0.000 0.907 85 D CB 0.902 41.504 40.800 -0.332 0.000 1.107 85 D HN 0.620 nan 8.370 nan 0.000 0.495 86 E N 2.828 122.910 120.200 -0.197 0.000 2.031 86 E HA -0.224 4.126 4.350 0.000 0.000 0.193 86 E C 0.051 176.534 176.600 -0.196 0.000 0.994 86 E CA 1.153 57.480 56.400 -0.121 0.000 0.800 86 E CB 0.315 30.004 29.700 -0.018 0.000 0.752 86 E HN 0.657 nan 8.360 nan 0.000 0.447 87 N N -2.896 115.617 118.700 -0.311 0.000 3.046 87 N HA 0.145 4.885 4.740 0.000 0.000 0.243 87 N C -1.442 173.792 175.510 -0.460 0.000 1.452 87 N CA -0.686 52.181 53.050 -0.304 0.000 0.882 87 N CB 0.180 38.610 38.487 -0.095 0.000 1.425 87 N HN -0.081 nan 8.380 nan 0.000 0.517 88 F N 0.175 120.150 119.950 0.041 0.000 2.831 88 F HA 0.530 5.057 4.527 0.000 0.000 0.355 88 F C 0.957 176.772 175.800 0.024 0.000 1.341 88 F CA -0.749 57.278 58.000 0.046 0.000 1.201 88 F CB -0.246 38.789 39.000 0.058 0.000 1.058 88 F HN 0.453 nan 8.300 nan 0.000 0.514 89 I N -0.326 120.312 120.570 0.113 0.000 2.252 89 I HA -0.180 3.991 4.170 0.000 0.000 0.245 89 I C 0.911 177.044 176.117 0.028 0.000 1.102 89 I CA 1.077 62.411 61.300 0.056 0.000 1.385 89 I CB -0.068 37.937 38.000 0.009 0.000 1.064 89 I HN 0.016 nan 8.210 nan 0.000 0.414 90 L N 1.259 122.486 121.223 0.007 0.000 2.350 90 L HA 0.257 4.598 4.340 0.000 0.000 0.275 90 L C -0.011 176.828 176.870 -0.053 0.000 1.099 90 L CA -0.188 54.614 54.840 -0.062 0.000 0.808 90 L CB 0.753 42.742 42.059 -0.117 0.000 1.149 90 L HN 0.043 nan 8.230 nan 0.000 0.442 91 K N 0.482 120.838 120.400 -0.073 0.000 2.166 91 K HA 0.393 4.713 4.320 0.000 0.000 0.245 91 K C -0.946 175.582 176.600 -0.120 0.000 0.967 91 K CA -0.949 55.312 56.287 -0.042 0.000 0.863 91 K CB 1.170 33.681 32.500 0.019 0.000 1.107 91 K HN 0.423 nan 8.250 nan 0.000 0.436 92 H N 0.848 119.922 119.070 0.006 0.000 3.118 92 H HA 0.030 4.586 4.556 0.000 0.000 0.266 92 H C 0.573 175.883 175.328 -0.031 0.000 1.465 92 H CA 0.015 56.048 56.048 -0.024 0.000 1.460 92 H CB -0.026 29.704 29.762 -0.053 0.000 1.661 92 H HN 0.617 nan 8.280 nan 0.000 0.516 93 T N -0.585 113.998 114.554 0.048 0.000 3.069 93 T HA 0.437 4.787 4.350 0.000 0.000 0.252 93 T C 1.049 175.771 174.700 0.036 0.000 1.053 93 T CA 0.121 62.243 62.100 0.036 0.000 0.964 93 T CB 0.582 69.457 68.868 0.012 0.000 1.005 93 T HN 0.646 nan 8.240 nan 0.000 0.532 94 G N 1.461 110.283 108.800 0.036 0.000 2.327 94 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 94 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 94 G C -3.327 171.592 174.900 0.031 0.000 1.290 94 G CA -1.071 44.050 45.100 0.036 0.000 0.857 94 G HN 0.008 nan 8.290 nan 0.000 0.520 95 P HA 0.370 nan 4.420 nan 0.000 0.265 95 P C 1.033 178.341 177.300 0.014 0.000 1.193 95 P CA 1.887 65.002 63.100 0.027 0.000 0.765 95 P CB 0.948 32.664 31.700 0.027 0.000 0.823 96 G N 2.399 111.206 108.800 0.012 0.000 2.213 96 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 96 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 96 G C 0.197 175.085 174.900 -0.021 0.000 0.992 96 G CA -0.503 44.598 45.100 0.002 0.000 0.632 96 G HN 0.475 nan 8.290 nan 0.000 0.511 97 I N 1.434 121.982 120.570 -0.037 0.000 2.683 97 I HA 0.251 4.421 4.170 0.000 0.000 0.286 97 I C 0.525 176.504 176.117 -0.228 0.000 1.175 97 I CA -0.057 61.177 61.300 -0.109 0.000 1.429 97 I CB 0.922 38.869 38.000 -0.089 0.000 1.371 97 I HN 0.212 nan 8.210 nan 0.000 0.569 98 L N 7.104 128.078 121.223 -0.414 0.000 2.287 98 L HA 0.483 4.824 4.340 0.000 0.000 0.287 98 L C -0.142 176.174 176.870 -0.923 0.000 1.022 98 L CA 0.479 54.889 54.840 -0.717 0.000 0.814 98 L CB 1.390 42.821 42.059 -1.047 0.000 1.217 98 L HN 0.658 nan 8.230 nan 0.000 0.420 99 S N 4.942 120.165 115.700 -0.796 0.000 2.588 99 S HA 0.708 5.179 4.470 0.000 0.000 0.275 99 S C -0.884 173.653 174.600 -0.105 0.000 1.130 99 S CA -0.850 57.060 58.200 -0.484 0.000 0.855 99 S CB 1.192 64.038 63.200 -0.590 0.000 1.116 99 S HN 0.545 nan 8.310 nan 0.000 0.472 100 M N 3.050 122.859 119.600 0.347 0.000 2.180 100 M HA 0.461 4.941 4.480 0.000 0.000 0.358 100 M C 0.514 177.197 176.300 0.639 0.000 1.233 100 M CA -0.419 55.155 55.300 0.456 0.000 1.114 100 M CB 0.508 33.282 32.600 0.290 0.000 1.594 100 M HN 0.821 nan 8.290 nan 0.000 0.467 101 A N 4.442 127.613 122.820 0.586 0.000 2.287 101 A HA 0.671 4.991 4.320 0.000 0.000 0.273 101 A C 0.087 177.899 177.584 0.380 0.000 1.091 101 A CA -0.328 52.013 52.037 0.508 0.000 0.817 101 A CB 0.318 19.515 19.000 0.328 0.000 1.069 101 A HN 0.963 nan 8.150 nan 0.000 0.492 102 N N -2.395 116.506 118.700 0.335 0.000 3.116 102 N HA 0.540 5.280 4.740 0.000 0.000 0.244 102 N C -0.855 174.742 175.510 0.146 0.000 1.485 102 N CA -0.043 53.121 53.050 0.190 0.000 0.884 102 N CB 1.124 39.687 38.487 0.126 0.000 1.415 102 N HN 0.771 nan 8.380 nan 0.000 0.524 103 A N -0.678 122.190 122.820 0.079 0.000 2.911 103 A HA 0.800 5.120 4.320 0.000 0.000 0.304 103 A C 0.732 178.340 177.584 0.040 0.000 1.144 103 A CA 0.236 52.309 52.037 0.060 0.000 0.988 103 A CB -1.349 17.674 19.000 0.038 0.000 1.141 103 A HN 1.734 nan 8.150 nan 0.000 0.552 104 G N -0.210 108.613 108.800 0.037 0.000 2.408 104 G HA2 0.125 4.085 3.960 0.000 0.000 0.682 104 G HA3 0.125 4.085 3.960 0.000 0.000 0.682 104 G C -3.489 171.418 174.900 0.010 0.000 1.303 104 G CA -0.869 44.241 45.100 0.017 0.000 0.966 104 G HN 0.118 nan 8.290 nan 0.000 0.560 105 P HA 0.229 nan 4.420 nan 0.000 0.268 105 P C 0.036 177.349 177.300 0.021 0.000 1.205 105 P CA 0.321 63.445 63.100 0.041 0.000 0.771 105 P CB 0.205 31.936 31.700 0.052 0.000 0.858 106 N N 0.336 119.040 118.700 0.007 0.000 2.727 106 N HA -0.140 4.600 4.740 0.000 0.000 0.251 106 N C -0.206 175.278 175.510 -0.044 0.000 1.040 106 N CA 1.494 54.525 53.050 -0.031 0.000 0.712 106 N CB -2.040 36.445 38.487 -0.004 0.000 0.912 106 N HN 0.627 nan 8.380 nan 0.000 0.545 107 T N -3.932 110.579 114.554 -0.072 0.000 3.604 107 T HA 0.132 4.483 4.350 0.000 0.000 0.305 107 T C -0.037 174.595 174.700 -0.112 0.000 0.978 107 T CA -0.644 61.420 62.100 -0.060 0.000 0.999 107 T CB 0.273 69.133 68.868 -0.013 0.000 1.204 107 T HN 0.071 nan 8.240 nan 0.000 0.476 108 N N 1.252 119.771 118.700 -0.302 0.000 2.497 108 N HA 0.412 5.152 4.740 0.000 0.000 0.268 108 N C 0.793 176.139 175.510 -0.273 0.000 1.171 108 N CA 0.501 53.269 53.050 -0.470 0.000 0.948 108 N CB 1.734 39.492 38.487 -1.216 0.000 1.069 108 N HN 0.599 nan 8.380 nan 0.000 0.460 109 G N 0.481 109.283 108.800 0.005 0.000 2.542 109 G HA2 0.033 3.993 3.960 0.000 0.000 0.208 109 G HA3 0.033 3.993 3.960 0.000 0.000 0.208 109 G C 0.628 175.716 174.900 0.314 0.000 1.976 109 G CA 0.057 45.266 45.100 0.180 0.000 0.722 109 G HN 0.540 nan 8.290 nan 0.000 0.798 110 S N -0.839 115.029 115.700 0.280 0.000 2.687 110 S HA 0.298 4.768 4.470 0.000 0.000 0.247 110 S C 0.518 175.462 174.600 0.573 0.000 1.050 110 S CA -0.201 58.280 58.200 0.468 0.000 1.063 110 S CB 0.295 63.815 63.200 0.533 0.000 1.039 110 S HN 0.384 nan 8.310 nan 0.000 0.580 111 Q N 1.261 121.266 119.800 0.343 0.000 2.293 111 Q HA 0.594 4.934 4.340 0.000 0.000 0.251 111 Q C -0.866 175.350 176.000 0.359 0.000 0.930 111 Q CA -0.395 55.553 55.803 0.241 0.000 0.893 111 Q CB 0.834 29.650 28.738 0.130 0.000 1.215 111 Q HN 0.636 nan 8.270 nan 0.000 0.425 112 F N -0.200 119.925 119.950 0.293 0.000 2.664 112 F HA 0.798 5.325 4.527 0.000 0.000 0.317 112 F C -1.374 174.616 175.800 0.317 0.000 1.108 112 F CA -1.709 56.477 58.000 0.311 0.000 0.957 112 F CB 1.096 40.313 39.000 0.360 0.000 1.365 112 F HN 0.433 nan 8.300 nan 0.000 0.475 113 F N -0.261 119.850 119.950 0.268 0.000 2.613 113 F HA 0.843 5.370 4.527 0.000 0.000 0.310 113 F C -1.852 174.069 175.800 0.201 0.000 1.085 113 F CA -1.948 56.136 58.000 0.139 0.000 0.945 113 F CB 1.541 40.497 39.000 -0.074 0.000 1.298 113 F HN 0.472 nan 8.300 nan 0.000 0.455 114 I N 2.648 123.403 120.570 0.309 0.000 2.382 114 I HA 0.328 4.498 4.170 0.000 0.000 0.286 114 I C -0.644 175.562 176.117 0.148 0.000 1.002 114 I CA -0.696 60.712 61.300 0.179 0.000 1.135 114 I CB 1.296 39.467 38.000 0.285 0.000 1.288 114 I HN 0.687 nan 8.210 nan 0.000 0.448 115 C N 3.773 123.123 119.300 0.083 0.000 2.653 115 C HA 0.174 4.634 4.460 0.000 0.000 0.421 115 C C 1.731 176.746 174.990 0.042 0.000 1.334 115 C CA -0.191 58.863 59.018 0.059 0.000 1.885 115 C CB -0.116 27.658 27.740 0.057 0.000 2.645 115 C HN 0.865 nan 8.230 nan 0.000 0.601 116 T N -1.153 113.424 114.554 0.037 0.000 3.182 116 T HA 0.572 4.922 4.350 0.000 0.000 0.277 116 T C -0.067 174.675 174.700 0.072 0.000 1.013 116 T CA 0.307 62.439 62.100 0.053 0.000 0.900 116 T CB 0.029 68.932 68.868 0.058 0.000 1.098 116 T HN 1.119 nan 8.240 nan 0.000 0.543 117 A N 0.834 123.700 122.820 0.077 0.000 2.586 117 A HA 0.638 4.958 4.320 0.000 0.000 0.290 117 A C -1.367 176.261 177.584 0.074 0.000 1.086 117 A CA -1.208 50.888 52.037 0.098 0.000 0.665 117 A CB 0.887 19.984 19.000 0.163 0.000 1.279 117 A HN 0.222 nan 8.150 nan 0.000 0.423 118 K N 1.263 121.712 120.400 0.081 0.000 2.416 118 K HA 0.368 4.688 4.320 0.000 0.000 0.283 118 K C -0.060 176.519 176.600 -0.035 0.000 1.037 118 K CA 0.941 57.258 56.287 0.050 0.000 0.995 118 K CB 0.280 32.833 32.500 0.089 0.000 0.938 118 K HN 0.703 nan 8.250 nan 0.000 0.475 119 T N -0.060 114.354 114.554 -0.234 0.000 3.630 119 T HA 0.208 4.558 4.350 0.000 0.000 0.238 119 T C 0.303 174.551 174.700 -0.753 0.000 1.195 119 T CA -0.728 60.831 62.100 -0.903 0.000 1.433 119 T CB 0.248 68.668 68.868 -0.747 0.000 0.940 119 T HN 0.391 nan 8.240 nan 0.000 0.641 120 E N 0.739 120.774 120.200 -0.274 0.000 2.204 120 E HA -0.063 4.287 4.350 0.000 0.000 0.195 120 E C 1.195 177.823 176.600 0.047 0.000 0.990 120 E CA 1.736 58.134 56.400 -0.003 0.000 0.821 120 E CB -0.372 29.412 29.700 0.139 0.000 0.750 120 E HN 0.992 nan 8.360 nan 0.000 0.477 121 W N 0.066 121.395 121.300 0.048 0.000 2.525 121 W HA 0.031 4.691 4.660 0.000 0.000 0.259 121 W C 1.023 177.550 176.519 0.014 0.000 1.253 121 W CA 0.250 57.610 57.345 0.025 0.000 1.262 121 W CB -0.466 29.003 29.460 0.015 0.000 1.122 121 W HN -0.071 nan 8.180 nan 0.000 0.607 122 L N 1.131 122.137 121.223 -0.362 0.000 2.395 122 L HA -0.010 4.330 4.340 0.000 0.000 0.218 122 L C 0.360 177.202 176.870 -0.046 0.000 1.130 122 L CA 0.420 55.099 54.840 -0.268 0.000 0.826 122 L CB -0.994 40.593 42.059 -0.787 0.000 0.941 122 L HN -0.183 nan 8.230 nan 0.000 0.451 123 D N 1.299 121.749 120.400 0.083 0.000 2.487 123 D HA 0.179 4.820 4.640 0.000 0.000 0.243 123 D C 1.294 177.566 176.300 -0.046 0.000 1.154 123 D CA 1.327 55.434 54.000 0.179 0.000 0.876 123 D CB 0.872 41.762 40.800 0.150 0.000 1.161 123 D HN 0.297 nan 8.370 nan 0.000 0.478 124 G N 2.349 110.994 108.800 -0.259 0.000 2.179 124 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 124 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 124 G C 1.033 175.229 174.900 -1.173 0.000 0.977 124 G CA 0.592 45.132 45.100 -0.933 0.000 0.641 124 G HN 0.538 nan 8.290 nan 0.000 0.533 125 K N -1.045 119.026 120.400 -0.548 0.000 2.462 125 K HA 0.199 4.519 4.320 0.000 0.000 0.201 125 K C 0.286 176.690 176.600 -0.327 0.000 1.268 125 K CA 0.008 56.072 56.287 -0.373 0.000 0.933 125 K CB 0.620 32.994 32.500 -0.211 0.000 1.162 125 K HN 0.480 nan 8.250 nan 0.000 0.527 126 H N 0.497 119.782 119.070 0.360 0.000 2.600 126 H HA 0.243 4.799 4.556 0.000 0.000 0.357 126 H C -0.905 174.798 175.328 0.625 0.000 1.106 126 H CA -0.754 55.612 56.048 0.531 0.000 1.193 126 H CB 2.198 32.316 29.762 0.594 0.000 1.594 126 H HN -0.234 nan 8.280 nan 0.000 0.526 127 V N 4.243 124.471 119.914 0.524 0.000 2.405 127 V HA 0.007 4.127 4.120 0.000 0.000 0.264 127 V C 0.658 176.923 176.094 0.285 0.000 1.048 127 V CA -0.418 62.073 62.300 0.319 0.000 0.966 127 V CB 0.636 32.511 31.823 0.088 0.000 1.015 127 V HN 0.415 nan 8.190 nan 0.000 0.477 128 V N 7.078 127.065 119.914 0.122 0.000 2.555 128 V HA 0.179 4.300 4.120 0.000 0.000 0.286 128 V C 0.609 176.794 176.094 0.152 0.000 1.044 128 V CA 0.361 62.634 62.300 -0.045 0.000 1.026 128 V CB 0.602 32.277 31.823 -0.247 0.000 0.981 128 V HN 0.950 nan 8.190 nan 0.000 0.480 129 F N 1.785 121.713 119.950 -0.036 0.000 2.915 129 F HA 0.788 5.315 4.527 0.000 0.000 0.347 129 F C 0.477 176.206 175.800 -0.119 0.000 1.104 129 F CA 0.110 58.114 58.000 0.005 0.000 1.126 129 F CB 0.194 39.158 39.000 -0.059 0.000 1.145 129 F HN 0.585 nan 8.300 nan 0.000 0.541 130 G N 1.070 109.463 108.800 -0.678 0.000 2.548 130 G HA2 0.556 4.517 3.960 0.000 0.000 0.301 130 G HA3 0.556 4.517 3.960 0.000 0.000 0.301 130 G C -2.114 172.435 174.900 -0.585 0.000 1.349 130 G CA -0.808 43.695 45.100 -0.995 0.000 0.792 130 G HN 0.403 nan 8.290 nan 0.000 0.481 131 K N -1.262 118.837 120.400 -0.500 0.000 2.551 131 K HA 0.692 5.012 4.320 0.000 0.000 0.269 131 K C -1.135 175.416 176.600 -0.082 0.000 0.949 131 K CA -0.932 55.257 56.287 -0.164 0.000 0.849 131 K CB 2.111 34.624 32.500 0.022 0.000 1.411 131 K HN 0.396 nan 8.250 nan 0.000 0.432 132 V N 3.151 123.046 119.914 -0.031 0.000 2.585 132 V HA 0.015 4.135 4.120 0.000 0.000 0.296 132 V C 0.880 176.892 176.094 -0.137 0.000 1.035 132 V CA 0.242 62.455 62.300 -0.145 0.000 1.084 132 V CB 0.812 32.549 31.823 -0.145 0.000 0.953 132 V HN 0.813 nan 8.190 nan 0.000 0.483 133 K N 2.495 122.782 120.400 -0.187 0.000 2.230 133 K HA 0.236 4.556 4.320 0.000 0.000 0.219 133 K C 0.376 176.901 176.600 -0.125 0.000 1.033 133 K CA 0.042 56.256 56.287 -0.122 0.000 0.937 133 K CB 0.261 32.698 32.500 -0.105 0.000 1.018 133 K HN 0.626 nan 8.250 nan 0.000 0.463 134 E N -0.554 119.552 120.200 -0.157 0.000 2.212 134 E HA 0.279 4.629 4.350 0.000 0.000 0.270 134 E C -0.027 176.480 176.600 -0.156 0.000 0.956 134 E CA -0.137 56.190 56.400 -0.123 0.000 0.825 134 E CB 1.737 31.381 29.700 -0.093 0.000 1.167 134 E HN 0.592 nan 8.360 nan 0.000 0.400 135 G N 1.427 110.163 108.800 -0.106 0.000 2.141 135 G HA2 -0.306 3.654 3.960 0.000 0.000 0.231 135 G HA3 -0.306 3.654 3.960 0.000 0.000 0.231 135 G C 0.769 175.615 174.900 -0.091 0.000 0.984 135 G CA 0.539 45.580 45.100 -0.098 0.000 0.660 135 G HN 0.483 nan 8.290 nan 0.000 0.525 136 M N 1.935 121.486 119.600 -0.081 0.000 2.149 136 M HA -0.047 4.433 4.480 0.000 0.000 0.261 136 M C 2.234 178.515 176.300 -0.031 0.000 1.064 136 M CA 2.855 58.122 55.300 -0.056 0.000 1.102 136 M CB -0.642 31.932 32.600 -0.042 0.000 1.369 136 M HN 0.624 nan 8.290 nan 0.000 0.408 137 N N -0.149 118.535 118.700 -0.027 0.000 2.223 137 N HA -0.172 4.568 4.740 0.000 0.000 0.185 137 N C 1.322 176.830 175.510 -0.004 0.000 1.016 137 N CA 1.793 54.836 53.050 -0.012 0.000 0.863 137 N CB -0.634 37.848 38.487 -0.010 0.000 0.983 137 N HN 0.378 nan 8.380 nan 0.000 0.429 138 I N 0.551 121.114 120.570 -0.010 0.000 2.252 138 I HA -0.137 4.033 4.170 0.000 0.000 0.245 138 I C 2.121 178.238 176.117 -0.001 0.000 1.102 138 I CA 0.695 61.997 61.300 0.003 0.000 1.385 138 I CB -1.118 36.883 38.000 0.001 0.000 1.064 138 I HN 0.118 nan 8.210 nan 0.000 0.414 139 V N 1.167 121.069 119.914 -0.021 0.000 2.287 139 V HA -0.264 3.856 4.120 0.000 0.000 0.248 139 V C 2.498 178.590 176.094 -0.003 0.000 1.053 139 V CA 1.770 64.056 62.300 -0.024 0.000 1.027 139 V CB -0.756 31.060 31.823 -0.013 0.000 0.646 139 V HN 0.434 nan 8.190 nan 0.000 0.447 140 E N 0.178 120.380 120.200 0.004 0.000 2.110 140 E HA -0.193 4.157 4.350 0.000 0.000 0.193 140 E C 2.356 178.965 176.600 0.015 0.000 0.988 140 E CA 1.260 57.666 56.400 0.010 0.000 0.804 140 E CB -0.306 29.397 29.700 0.005 0.000 0.745 140 E HN 0.616 nan 8.360 nan 0.000 0.458 141 A N 1.252 124.090 122.820 0.030 0.000 1.902 141 A HA -0.203 4.117 4.320 0.000 0.000 0.217 141 A C 2.174 179.849 177.584 0.153 0.000 1.181 141 A CA 1.462 53.538 52.037 0.064 0.000 0.623 141 A CB -0.503 18.555 19.000 0.095 0.000 0.818 141 A HN 0.137 nan 8.150 nan 0.000 0.443 142 M N -1.007 118.683 119.600 0.150 0.000 2.149 142 M HA -0.193 4.287 4.480 0.000 0.000 0.261 142 M C 2.060 178.485 176.300 0.209 0.000 1.064 142 M CA 1.792 57.219 55.300 0.211 0.000 1.102 142 M CB -0.364 32.210 32.600 -0.043 0.000 1.369 142 M HN 0.555 nan 8.290 nan 0.000 0.408 143 E N 0.159 120.410 120.200 0.084 0.000 2.209 143 E HA -0.199 4.151 4.350 0.000 0.000 0.196 143 E C 1.797 178.406 176.600 0.015 0.000 0.993 143 E CA 0.805 57.236 56.400 0.053 0.000 0.819 143 E CB 0.183 29.902 29.700 0.032 0.000 0.745 143 E HN 0.311 nan 8.360 nan 0.000 0.477 144 R N -0.501 119.951 120.500 -0.080 0.000 2.280 144 R HA -0.082 4.258 4.340 0.000 0.000 0.207 144 R C 1.321 177.392 176.300 -0.382 0.000 1.043 144 R CA 0.598 56.537 56.100 -0.268 0.000 1.006 144 R CB -0.417 29.610 30.300 -0.454 0.000 0.885 144 R HN 0.246 nan 8.270 nan 0.000 0.467 145 F N -0.430 119.526 119.950 0.011 0.000 2.765 145 F HA 0.268 4.795 4.527 0.000 0.000 0.302 145 F C 1.760 177.575 175.800 0.026 0.000 1.111 145 F CA -0.075 57.936 58.000 0.019 0.000 1.359 145 F CB -0.120 38.891 39.000 0.019 0.000 1.097 145 F HN -0.053 nan 8.300 nan 0.000 0.577 146 G N -0.338 108.546 108.800 0.140 0.000 2.531 146 G HA2 0.534 4.494 3.960 0.000 0.000 0.281 146 G HA3 0.534 4.494 3.960 0.000 0.000 0.281 146 G C -0.626 174.316 174.900 0.069 0.000 1.382 146 G CA -0.003 45.161 45.100 0.106 0.000 1.045 146 G HN 0.195 nan 8.290 nan 0.000 0.533 147 S N -2.564 113.175 115.700 0.065 0.000 2.588 147 S HA 0.323 4.793 4.470 0.000 0.000 0.269 147 S C 0.858 175.487 174.600 0.048 0.000 1.157 147 S CA -0.137 58.092 58.200 0.048 0.000 0.824 147 S CB 1.779 65.008 63.200 0.047 0.000 1.126 147 S HN 0.943 nan 8.310 nan 0.000 0.464 148 R N 1.823 122.343 120.500 0.033 0.000 2.117 148 R HA -0.162 4.178 4.340 0.000 0.000 0.243 148 R C 1.456 177.771 176.300 0.026 0.000 1.143 148 R CA 2.447 58.562 56.100 0.025 0.000 0.968 148 R CB -0.834 29.470 30.300 0.006 0.000 0.863 148 R HN 0.875 nan 8.270 nan 0.000 0.444 149 N N -1.635 117.083 118.700 0.029 0.000 2.398 149 N HA 0.066 4.806 4.740 0.000 0.000 0.188 149 N C 0.892 176.430 175.510 0.046 0.000 1.122 149 N CA 0.402 53.471 53.050 0.031 0.000 0.866 149 N CB 0.697 39.200 38.487 0.026 0.000 0.970 149 N HN 0.399 nan 8.380 nan 0.000 0.462 150 G N 1.325 110.158 108.800 0.054 0.000 2.213 150 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 150 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 150 G C -0.038 174.896 174.900 0.057 0.000 0.991 150 G CA 0.046 45.179 45.100 0.055 0.000 0.629 150 G HN 0.489 nan 8.290 nan 0.000 0.517 151 K N 2.183 122.620 120.400 0.061 0.000 2.451 151 K HA 0.364 4.684 4.320 0.000 0.000 0.280 151 K C 0.950 177.600 176.600 0.083 0.000 1.020 151 K CA 0.756 57.085 56.287 0.071 0.000 1.008 151 K CB 0.109 32.646 32.500 0.062 0.000 0.917 151 K HN 0.426 nan 8.250 nan 0.000 0.478 152 T N 0.199 114.810 114.554 0.096 0.000 2.922 152 T HA 0.134 4.484 4.350 0.000 0.000 0.285 152 T C 1.076 175.851 174.700 0.124 0.000 1.005 152 T CA -0.463 61.711 62.100 0.123 0.000 1.061 152 T CB 1.477 70.420 68.868 0.124 0.000 1.007 152 T HN 0.552 nan 8.240 nan 0.000 0.502 153 S N 0.244 116.050 115.700 0.177 0.000 2.535 153 S HA 0.291 4.762 4.470 0.000 0.000 0.214 153 S C 0.383 175.077 174.600 0.158 0.000 0.980 153 S CA -0.426 57.870 58.200 0.161 0.000 0.907 153 S CB -0.265 63.034 63.200 0.166 0.000 0.790 153 S HN 0.746 nan 8.310 nan 0.000 0.510 154 K N 0.596 121.074 120.400 0.131 0.000 2.509 154 K HA 0.408 4.729 4.320 0.000 0.000 0.266 154 K C -1.441 175.124 176.600 -0.058 0.000 0.987 154 K CA -0.855 55.434 56.287 0.004 0.000 0.868 154 K CB 1.623 34.072 32.500 -0.085 0.000 1.421 154 K HN -0.046 nan 8.250 nan 0.000 0.444 155 K N 1.825 122.186 120.400 -0.065 0.000 2.316 155 K HA 0.256 4.576 4.320 0.000 0.000 0.289 155 K C -0.425 176.121 176.600 -0.089 0.000 1.070 155 K CA -0.345 55.918 56.287 -0.040 0.000 0.928 155 K CB 0.264 32.747 32.500 -0.027 0.000 1.039 155 K HN 0.246 nan 8.250 nan 0.000 0.480 156 I N 4.083 124.631 120.570 -0.036 0.000 2.330 156 I HA 0.106 4.276 4.170 0.000 0.000 0.286 156 I C 0.495 176.686 176.117 0.124 0.000 1.025 156 I CA -0.480 60.806 61.300 -0.024 0.000 1.197 156 I CB 0.439 38.440 38.000 0.002 0.000 1.358 156 I HN 0.584 nan 8.210 nan 0.000 0.467 157 T N 3.939 118.544 114.554 0.085 0.000 2.912 157 T HA 0.703 5.053 4.350 0.000 0.000 0.288 157 T C 0.011 174.781 174.700 0.118 0.000 1.030 157 T CA -0.725 61.435 62.100 0.100 0.000 1.020 157 T CB 2.108 70.998 68.868 0.037 0.000 1.056 157 T HN 0.266 nan 8.240 nan 0.000 0.480 158 I N 2.733 123.345 120.570 0.069 0.000 2.278 158 I HA 0.298 4.468 4.170 0.000 0.000 0.296 158 I C 1.561 177.685 176.117 0.012 0.000 1.121 158 I CA -0.734 60.565 61.300 -0.002 0.000 1.267 158 I CB 0.594 38.447 38.000 -0.246 0.000 1.447 158 I HN 0.972 nan 8.210 nan 0.000 0.509 159 A N 4.324 127.178 122.820 0.056 0.000 1.968 159 A HA -0.072 4.248 4.320 0.000 0.000 0.217 159 A C 0.752 178.373 177.584 0.062 0.000 1.169 159 A CA 1.335 53.404 52.037 0.053 0.000 0.638 159 A CB -0.063 18.976 19.000 0.064 0.000 0.812 159 A HN 0.655 nan 8.150 nan 0.000 0.446 160 D N -3.157 117.302 120.400 0.098 0.000 2.583 160 D HA 0.549 5.189 4.640 0.000 0.000 0.248 160 D C -1.288 175.056 176.300 0.074 0.000 1.209 160 D CA 0.255 54.321 54.000 0.110 0.000 0.848 160 D CB 2.043 42.972 40.800 0.215 0.000 1.431 160 D HN 0.583 nan 8.370 nan 0.000 0.436 161 C N 0.046 119.291 119.300 -0.092 0.000 3.302 161 C HA 1.058 5.518 4.460 0.000 0.000 0.347 161 C C -0.081 174.527 174.990 -0.638 0.000 1.218 161 C CA -0.012 58.748 59.018 -0.430 0.000 1.234 161 C CB 1.053 28.765 27.740 -0.047 0.000 1.551 161 C HN 0.850 nan 8.230 nan 0.000 0.501 162 G N 0.697 108.858 108.800 -1.064 0.000 2.341 162 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 162 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 162 G C -2.345 172.372 174.900 -0.305 0.000 1.274 162 G CA -0.337 44.470 45.100 -0.488 0.000 0.853 162 G HN 1.149 nan 8.290 nan 0.000 0.493 163 Q N -0.244 119.573 119.800 0.028 0.000 2.282 163 Q HA 0.662 5.002 4.340 0.000 0.000 0.260 163 Q C -0.869 175.272 176.000 0.234 0.000 0.964 163 Q CA -0.680 55.190 55.803 0.112 0.000 0.880 163 Q CB 1.422 30.189 28.738 0.048 0.000 1.286 163 Q HN 0.441 nan 8.270 nan 0.000 0.445 164 L N 4.733 126.093 121.223 0.229 0.000 2.255 164 L HA 0.327 4.667 4.340 0.000 0.000 0.289 164 L C -0.316 176.608 176.870 0.089 0.000 1.046 164 L CA -0.249 54.691 54.840 0.167 0.000 0.816 164 L CB 0.757 42.899 42.059 0.138 0.000 1.197 164 L HN 0.904 nan 8.230 nan 0.000 0.427 165 E N 0.000 120.239 120.200 0.065 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.424 56.400 0.040 0.000 0.976 165 E CB 0.000 29.715 29.700 0.025 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440