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 1r61_1_B DATA FIRST_RESID -1 DATA SEQUENCE AAMKVYDVTA PIYEGMPVYK NKPEKQPKRT TITNGYVTES RIDMDVHTGT DATA SEQUENCE HIDAPLHMVE GGATFETIPL NDLVGPCKLF DLTHVNDRIT KDDIAHLDIQ DATA SEQUENCE EGDFVLFKTK NSFEDAFHFE FIFVAEDAAR YLADKQIRGV GIDALGIERA DATA SEQUENCE QEGHPTHKTL FSAGVIIIEG LRLKDVPEGR YFMVAAPLKL VGTDAAPARV DATA SEQUENCE LLFDR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.589 177.584 0.008 0.000 1.274 -1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 -1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 0 A N -0.308 122.516 122.820 0.007 0.000 3.158 0 A HA 0.785 5.114 4.320 0.015 0.000 0.217 0 A C 0.411 178.007 177.584 0.020 0.000 1.469 0 A CA -0.181 51.862 52.037 0.011 0.000 0.885 0 A CB -0.034 18.970 19.000 0.006 0.000 1.662 0 A HN 1.077 nan 8.150 nan 0.000 0.512 1 M N 0.685 120.303 119.600 0.031 0.000 2.303 1 M HA 0.104 4.593 4.480 0.015 0.000 0.350 1 M C -0.587 175.733 176.300 0.035 0.000 1.518 1 M CA 0.595 55.932 55.300 0.062 0.000 1.070 1 M CB -0.154 32.504 32.600 0.097 0.000 1.910 1 M HN 0.490 nan 8.290 nan 0.000 0.458 2 K N 3.032 123.455 120.400 0.037 0.000 2.172 2 K HA 0.517 4.846 4.320 0.015 0.000 0.276 2 K C -1.304 175.228 176.600 -0.113 0.000 1.013 2 K CA -0.439 55.794 56.287 -0.089 0.000 0.913 2 K CB 1.563 33.993 32.500 -0.116 0.000 1.055 2 K HN 0.443 nan 8.250 nan 0.000 0.461 3 V N 4.442 124.163 119.914 -0.321 0.000 2.495 3 V HA 0.372 4.502 4.120 0.015 0.000 0.298 3 V C -1.245 174.562 176.094 -0.478 0.000 1.031 3 V CA -0.824 61.215 62.300 -0.434 0.000 0.871 3 V CB 0.993 32.538 31.823 -0.463 0.000 0.988 3 V HN 0.607 nan 8.190 nan 0.000 0.432 4 Y N 1.852 121.977 120.300 -0.291 0.000 2.364 4 Y HA 0.493 5.053 4.550 0.015 0.000 0.340 4 Y C -0.002 175.761 175.900 -0.229 0.000 0.975 4 Y CA -0.826 57.142 58.100 -0.219 0.000 1.089 4 Y CB 1.701 40.024 38.460 -0.227 0.000 1.192 4 Y HN 0.618 nan 8.280 nan 0.000 0.454 5 D N 2.571 122.951 120.400 -0.034 0.000 2.274 5 D HA 0.275 4.924 4.640 0.015 0.000 0.239 5 D C -0.116 176.164 176.300 -0.033 0.000 1.104 5 D CA -0.375 53.594 54.000 -0.052 0.000 0.840 5 D CB 1.477 42.244 40.800 -0.055 0.000 1.100 5 D HN 0.367 nan 8.370 nan 0.000 0.477 6 V N 1.349 121.232 119.914 -0.051 0.000 2.940 6 V HA 0.416 4.545 4.120 0.015 0.000 0.366 6 V C 0.062 176.129 176.094 -0.044 0.000 1.353 6 V CA -0.472 61.791 62.300 -0.062 0.000 1.232 6 V CB -0.102 31.657 31.823 -0.106 0.000 1.278 6 V HN 0.415 nan 8.190 nan 0.000 0.546 7 T N 2.313 116.851 114.554 -0.026 0.000 2.824 7 T HA 0.784 5.144 4.350 0.015 0.000 0.280 7 T C 0.396 175.100 174.700 0.007 0.000 0.995 7 T CA 0.259 62.355 62.100 -0.008 0.000 1.009 7 T CB 1.676 70.543 68.868 -0.003 0.000 0.955 7 T HN 0.757 nan 8.240 nan 0.000 0.452 8 A N 5.031 127.864 122.820 0.021 0.000 2.440 8 A HA 0.571 4.900 4.320 0.015 0.000 0.251 8 A C -1.908 175.712 177.584 0.060 0.000 1.089 8 A CA -1.245 50.818 52.037 0.043 0.000 0.779 8 A CB -0.352 18.675 19.000 0.045 0.000 1.022 8 A HN 0.595 nan 8.150 nan 0.000 0.492 9 P HA 0.358 nan 4.420 nan 0.000 0.275 9 P C -0.879 176.536 177.300 0.192 0.000 1.228 9 P CA 0.062 63.247 63.100 0.142 0.000 0.786 9 P CB 0.750 32.552 31.700 0.170 0.000 0.927 10 I N 4.095 124.758 120.570 0.154 0.000 2.354 10 I HA 0.397 4.576 4.170 0.015 0.000 0.292 10 I C -0.262 175.971 176.117 0.194 0.000 0.989 10 I CA -0.634 60.712 61.300 0.076 0.000 1.188 10 I CB 0.702 38.712 38.000 0.015 0.000 1.342 10 I HN 0.444 nan 8.210 nan 0.000 0.457 11 Y N 2.325 122.616 120.300 -0.016 0.000 2.641 11 Y HA 0.435 4.994 4.550 0.015 0.000 0.333 11 Y C -1.098 174.794 175.900 -0.014 0.000 1.174 11 Y CA -1.452 56.640 58.100 -0.014 0.000 1.057 11 Y CB 0.576 39.030 38.460 -0.009 0.000 1.322 11 Y HN 0.424 nan 8.280 nan 0.000 0.457 12 E N 1.200 121.450 120.200 0.082 0.000 2.417 12 E HA 0.375 4.734 4.350 0.015 0.000 0.261 12 E C 0.656 177.282 176.600 0.043 0.000 1.000 12 E CA 1.158 57.561 56.400 0.006 0.000 0.919 12 E CB 0.535 30.258 29.700 0.038 0.000 0.955 12 E HN 1.110 nan 8.360 nan 0.000 0.455 13 G N 2.966 111.708 108.800 -0.098 0.000 2.176 13 G HA2 -0.288 3.681 3.960 0.015 0.000 0.232 13 G HA3 -0.288 3.681 3.960 0.015 0.000 0.232 13 G C 0.411 175.177 174.900 -0.223 0.000 0.986 13 G CA 0.191 45.263 45.100 -0.047 0.000 0.643 13 G HN 0.575 nan 8.290 nan 0.000 0.522 14 M N 0.014 119.150 119.600 -0.774 0.000 2.219 14 M HA 0.519 5.008 4.480 0.015 0.000 0.307 14 M C -2.236 173.879 176.300 -0.308 0.000 1.116 14 M CA -1.072 53.694 55.300 -0.890 0.000 1.181 14 M CB -0.609 31.374 32.600 -1.027 0.000 1.410 14 M HN -0.040 nan 8.290 nan 0.000 0.454 15 P HA 0.147 nan 4.420 nan 0.000 0.263 15 P C -0.680 176.556 177.300 -0.108 0.000 1.195 15 P CA -0.262 62.800 63.100 -0.064 0.000 0.762 15 P CB 0.425 32.147 31.700 0.036 0.000 0.799 16 V N 1.646 121.471 119.914 -0.149 0.000 3.141 16 V HA 0.499 4.628 4.120 0.015 0.000 0.312 16 V C -0.810 175.041 176.094 -0.405 0.000 1.157 16 V CA -1.359 60.827 62.300 -0.189 0.000 1.041 16 V CB 1.495 33.217 31.823 -0.168 0.000 1.071 16 V HN 0.268 nan 8.190 nan 0.000 0.441 17 Y N 2.280 122.282 120.300 -0.497 0.000 2.632 17 Y HA 0.252 4.811 4.550 0.015 0.000 0.329 17 Y C 1.420 176.816 175.900 -0.839 0.000 1.174 17 Y CA 0.763 58.430 58.100 -0.720 0.000 1.469 17 Y CB 0.140 38.403 38.460 -0.328 0.000 1.242 17 Y HN 0.915 nan 8.280 nan 0.000 0.540 18 K N 3.669 122.954 120.400 -1.859 0.000 3.048 18 K HA -0.445 3.884 4.320 0.015 0.000 0.274 18 K C 0.273 176.528 176.600 -0.575 0.000 1.098 18 K CA 1.240 56.878 56.287 -1.082 0.000 0.807 18 K CB -1.503 30.781 32.500 -0.359 0.000 1.217 18 K HN 1.053 nan 8.250 nan 0.000 0.477 19 N N -0.959 117.339 118.700 -0.669 0.000 2.765 19 N HA -0.230 4.519 4.740 0.015 0.000 0.248 19 N C -0.798 174.626 175.510 -0.142 0.000 1.063 19 N CA 1.293 54.182 53.050 -0.268 0.000 0.862 19 N CB -0.595 37.845 38.487 -0.078 0.000 1.145 19 N HN 0.393 nan 8.380 nan 0.000 0.581 20 K N 0.745 121.056 120.400 -0.148 0.000 2.437 20 K HA -0.031 4.298 4.320 0.015 0.000 0.277 20 K C -1.659 174.904 176.600 -0.063 0.000 1.073 20 K CA -0.760 55.487 56.287 -0.066 0.000 1.105 20 K CB 0.588 33.062 32.500 -0.044 0.000 0.881 20 K HN 0.080 nan 8.250 nan 0.000 0.475 21 P HA -0.070 nan 4.420 nan 0.000 0.231 21 P C -0.039 177.238 177.300 -0.038 0.000 1.168 21 P CA 0.704 63.781 63.100 -0.039 0.000 0.779 21 P CB 0.385 32.072 31.700 -0.022 0.000 0.844 22 E N 0.290 120.471 120.200 -0.031 0.000 2.204 22 E HA -0.109 4.250 4.350 0.015 0.000 0.194 22 E C 1.501 178.076 176.600 -0.041 0.000 0.989 22 E CA 0.930 57.313 56.400 -0.029 0.000 0.824 22 E CB -0.681 29.008 29.700 -0.019 0.000 0.756 22 E HN 0.294 nan 8.360 nan 0.000 0.477 23 K N 0.666 121.034 120.400 -0.053 0.000 2.525 23 K HA 0.027 4.356 4.320 0.015 0.000 0.192 23 K C 0.263 176.811 176.600 -0.087 0.000 1.029 23 K CA 0.218 56.464 56.287 -0.068 0.000 1.029 23 K CB 0.163 32.620 32.500 -0.071 0.000 0.814 23 K HN 0.189 nan 8.250 nan 0.000 0.503 24 Q N 1.819 121.569 119.800 -0.083 0.000 2.364 24 Q HA 0.107 4.456 4.340 0.015 0.000 0.267 24 Q C -2.124 173.826 176.000 -0.082 0.000 0.999 24 Q CA -1.399 54.347 55.803 -0.095 0.000 0.886 24 Q CB 0.394 29.084 28.738 -0.079 0.000 1.243 24 Q HN 0.144 nan 8.270 nan 0.000 0.415 25 P HA 0.156 nan 4.420 nan 0.000 0.272 25 P C -0.879 176.392 177.300 -0.048 0.000 1.223 25 P CA -0.227 62.830 63.100 -0.072 0.000 0.784 25 P CB 0.787 32.439 31.700 -0.080 0.000 0.923 26 K N 1.820 122.199 120.400 -0.035 0.000 2.463 26 K HA 0.364 4.693 4.320 0.015 0.000 0.255 26 K C -0.329 176.262 176.600 -0.014 0.000 0.942 26 K CA -0.581 55.694 56.287 -0.020 0.000 0.814 26 K CB 1.314 33.802 32.500 -0.020 0.000 1.122 26 K HN 0.249 nan 8.250 nan 0.000 0.425 27 R N 1.821 122.319 120.500 -0.004 0.000 2.410 27 R HA 0.401 4.750 4.340 0.015 0.000 0.288 27 R C -0.703 175.597 176.300 -0.001 0.000 1.051 27 R CA -0.167 55.932 56.100 -0.001 0.000 1.021 27 R CB 1.625 31.931 30.300 0.009 0.000 1.032 27 R HN 0.570 nan 8.270 nan 0.000 0.481 28 T N 1.342 115.894 114.554 -0.004 0.000 2.893 28 T HA 0.361 4.720 4.350 0.015 0.000 0.293 28 T C -0.499 174.200 174.700 -0.002 0.000 1.027 28 T CA -0.615 61.484 62.100 -0.003 0.000 0.988 28 T CB 2.168 71.032 68.868 -0.005 0.000 1.043 28 T HN 0.427 nan 8.240 nan 0.000 0.461 29 T N 2.404 116.958 114.554 -0.000 0.000 2.927 29 T HA 0.804 5.163 4.350 0.015 0.000 0.286 29 T C -0.689 174.012 174.700 0.001 0.000 1.040 29 T CA -0.696 61.404 62.100 0.000 0.000 1.010 29 T CB 0.719 69.589 68.868 0.003 0.000 1.177 29 T HN 0.476 nan 8.240 nan 0.000 0.546 30 I N 1.450 122.021 120.570 0.001 0.000 2.710 30 I HA 0.141 4.321 4.170 0.015 0.000 0.283 30 I C -0.376 175.745 176.117 0.006 0.000 1.355 30 I CA -0.552 60.750 61.300 0.003 0.000 1.094 30 I CB 2.065 40.066 38.000 0.001 0.000 1.365 30 I HN 0.528 nan 8.210 nan 0.000 0.435 31 T N 4.332 118.892 114.554 0.010 0.000 2.899 31 T HA 0.325 4.684 4.350 0.015 0.000 0.295 31 T C 0.556 175.267 174.700 0.018 0.000 1.033 31 T CA 0.216 62.326 62.100 0.016 0.000 1.084 31 T CB 1.225 70.104 68.868 0.019 0.000 0.979 31 T HN 0.678 nan 8.240 nan 0.000 0.532 32 N N -0.245 118.471 118.700 0.027 0.000 3.400 32 N HA 0.308 5.057 4.740 0.015 0.000 0.246 32 N C 1.058 176.598 175.510 0.050 0.000 1.034 32 N CA -0.349 52.721 53.050 0.033 0.000 1.158 32 N CB 0.172 38.677 38.487 0.030 0.000 1.349 32 N HN 0.577 nan 8.380 nan 0.000 0.865 33 G N 0.047 108.894 108.800 0.079 0.000 3.271 33 G HA2 0.257 4.226 3.960 0.015 0.000 0.174 33 G HA3 0.257 4.226 3.960 0.015 0.000 0.174 33 G C -1.279 173.734 174.900 0.187 0.000 1.385 33 G CA -0.199 44.983 45.100 0.137 0.000 0.979 33 G HN 0.337 nan 8.290 nan 0.000 0.610 34 Y N -0.272 120.027 120.300 -0.001 0.000 2.518 34 Y HA 0.711 5.270 4.550 0.015 0.000 0.344 34 Y C -0.593 175.307 175.900 -0.002 0.000 0.982 34 Y CA -2.635 55.464 58.100 -0.002 0.000 1.234 34 Y CB 0.553 39.013 38.460 -0.001 0.000 1.114 34 Y HN 0.354 nan 8.280 nan 0.000 0.515 35 V N 2.964 122.871 119.914 -0.011 0.000 2.539 35 V HA -0.104 4.026 4.120 0.015 0.000 0.246 35 V C 0.092 176.169 176.094 -0.029 0.000 1.882 35 V CA -0.762 61.494 62.300 -0.074 0.000 0.734 35 V CB 0.670 32.399 31.823 -0.157 0.000 1.291 35 V HN 0.935 nan 8.190 nan 0.000 0.525 36 T N 3.859 118.401 114.554 -0.020 0.000 2.934 36 T HA 0.093 4.452 4.350 0.015 0.000 0.321 36 T C 0.760 175.449 174.700 -0.019 0.000 1.080 36 T CA 1.450 63.542 62.100 -0.013 0.000 1.132 36 T CB 1.102 69.963 68.868 -0.011 0.000 1.039 36 T HN 0.881 nan 8.240 nan 0.000 0.543 37 E N 1.192 121.385 120.200 -0.012 0.000 2.329 37 E HA 0.240 4.599 4.350 0.015 0.000 0.189 37 E C 0.090 176.683 176.600 -0.012 0.000 0.997 37 E CA 0.847 57.239 56.400 -0.014 0.000 1.062 37 E CB 0.167 29.861 29.700 -0.010 0.000 1.260 37 E HN 0.845 nan 8.360 nan 0.000 0.490 38 S N 0.262 115.957 115.700 -0.008 0.000 3.513 38 S HA -0.247 4.232 4.470 0.015 0.000 0.857 38 S C -0.295 174.298 174.600 -0.011 0.000 1.208 38 S CA 0.735 58.930 58.200 -0.008 0.000 0.875 38 S CB -0.649 62.548 63.200 -0.006 0.000 0.678 38 S HN 0.363 nan 8.310 nan 0.000 0.279 39 R N 0.415 120.909 120.500 -0.011 0.000 2.808 39 R HA 0.825 5.174 4.340 0.015 0.000 0.272 39 R C -1.015 175.275 176.300 -0.015 0.000 0.995 39 R CA -1.037 55.054 56.100 -0.015 0.000 0.917 39 R CB 1.612 31.903 30.300 -0.015 0.000 1.217 39 R HN 0.635 nan 8.270 nan 0.000 0.471 40 I N 0.677 121.235 120.570 -0.021 0.000 2.466 40 I HA 0.289 4.468 4.170 0.015 0.000 0.289 40 I C -1.415 174.683 176.117 -0.033 0.000 1.026 40 I CA -0.379 60.907 61.300 -0.024 0.000 1.078 40 I CB 1.767 39.752 38.000 -0.025 0.000 1.249 40 I HN 0.445 nan 8.210 nan 0.000 0.429 41 D N 9.103 129.483 120.400 -0.034 0.000 2.344 41 D HA 0.583 5.232 4.640 0.015 0.000 0.239 41 D C -1.150 175.120 176.300 -0.050 0.000 1.064 41 D CA -0.279 53.697 54.000 -0.040 0.000 0.829 41 D CB 1.093 41.874 40.800 -0.032 0.000 1.129 41 D HN 0.657 nan 8.370 nan 0.000 0.506 42 M N 1.528 121.090 119.600 -0.063 0.000 2.413 42 M HA 0.390 4.879 4.480 0.015 0.000 0.287 42 M C -1.003 175.241 176.300 -0.093 0.000 1.186 42 M CA -0.985 54.267 55.300 -0.080 0.000 0.927 42 M CB 2.294 34.842 32.600 -0.088 0.000 1.715 42 M HN -0.002 nan 8.290 nan 0.000 0.478 43 D N 2.368 122.710 120.400 -0.097 0.000 2.493 43 D HA 0.078 4.727 4.640 0.015 0.000 0.240 43 D C 1.390 177.588 176.300 -0.170 0.000 1.142 43 D CA 0.251 54.189 54.000 -0.103 0.000 0.872 43 D CB 1.689 42.434 40.800 -0.092 0.000 1.173 43 D HN 0.684 nan 8.370 nan 0.000 0.467 44 V N 2.579 122.368 119.914 -0.208 0.000 3.078 44 V HA -0.114 4.015 4.120 0.015 0.000 0.265 44 V C 1.306 177.050 176.094 -0.583 0.000 1.122 44 V CA 1.098 63.178 62.300 -0.367 0.000 1.141 44 V CB -0.626 30.947 31.823 -0.417 0.000 0.735 44 V HN 0.568 nan 8.190 nan 0.000 0.498 45 H N -0.106 118.679 119.070 -0.476 0.000 2.520 45 H HA 0.275 4.839 4.556 0.015 0.000 0.284 45 H C 0.397 175.177 175.328 -0.913 0.000 1.037 45 H CA 0.202 55.681 56.048 -0.948 0.000 1.168 45 H CB 0.225 29.587 29.762 -0.666 0.000 1.497 45 H HN 0.412 nan 8.280 nan 0.000 0.547 46 T N 1.186 115.487 114.554 -0.421 0.000 2.902 46 T HA 0.227 4.586 4.350 0.015 0.000 0.301 46 T C 1.243 175.843 174.700 -0.166 0.000 1.012 46 T CA 0.890 62.838 62.100 -0.254 0.000 1.151 46 T CB 0.874 69.637 68.868 -0.175 0.000 0.946 46 T HN 0.735 nan 8.240 nan 0.000 0.542 47 G N 4.249 113.018 108.800 -0.053 0.000 2.574 47 G HA2 -0.282 3.687 3.960 0.015 0.000 0.286 47 G HA3 -0.282 3.687 3.960 0.015 0.000 0.286 47 G C 0.128 175.146 174.900 0.198 0.000 1.212 47 G CA 0.057 45.184 45.100 0.044 0.000 0.979 47 G HN 0.882 nan 8.290 nan 0.000 0.557 48 T N 3.035 117.666 114.554 0.129 0.000 2.794 48 T HA 0.582 4.942 4.350 0.015 0.000 0.296 48 T C 0.206 175.010 174.700 0.173 0.000 0.949 48 T CA 0.983 63.154 62.100 0.118 0.000 1.101 48 T CB 0.538 69.429 68.868 0.039 0.000 0.905 48 T HN 1.125 nan 8.240 nan 0.000 0.516 49 H N 1.004 120.065 119.070 -0.017 0.000 2.967 49 H HA 0.527 5.092 4.556 0.016 0.000 0.318 49 H C -1.748 173.601 175.328 0.035 0.000 1.375 49 H CA -1.317 54.715 56.048 -0.027 0.000 1.132 49 H CB 0.569 30.270 29.762 -0.101 0.000 1.848 49 H HN 0.437 nan 8.280 nan 0.000 0.524 50 I N 1.163 121.783 120.570 0.084 0.000 2.474 50 I HA 0.153 4.332 4.170 0.015 0.000 0.294 50 I C -0.574 175.703 176.117 0.267 0.000 1.005 50 I CA -0.619 60.778 61.300 0.161 0.000 1.113 50 I CB 1.867 40.059 38.000 0.321 0.000 1.289 50 I HN 0.414 nan 8.210 nan 0.000 0.436 51 D N 4.871 125.424 120.400 0.255 0.000 2.274 51 D HA 0.461 5.110 4.640 0.015 0.000 0.239 51 D C -0.287 176.225 176.300 0.352 0.000 1.104 51 D CA -0.049 54.161 54.000 0.349 0.000 0.840 51 D CB 1.759 42.851 40.800 0.486 0.000 1.100 51 D HN 0.568 nan 8.370 nan 0.000 0.477 52 A N 5.030 128.023 122.820 0.289 0.000 2.366 52 A HA 0.396 4.725 4.320 0.015 0.000 0.272 52 A C -1.398 176.074 177.584 -0.188 0.000 1.135 52 A CA -1.001 51.102 52.037 0.111 0.000 0.804 52 A CB 0.518 19.641 19.000 0.204 0.000 1.064 52 A HN 0.422 nan 8.150 nan 0.000 0.499 53 P HA -0.270 nan 4.420 nan 0.000 0.222 53 P C 1.615 178.617 177.300 -0.496 0.000 1.155 53 P CA 1.135 63.511 63.100 -1.205 0.000 0.890 53 P CB -0.045 31.252 31.700 -0.672 0.000 0.790 54 L N -1.195 119.915 121.223 -0.188 0.000 2.211 54 L HA -0.291 4.058 4.340 0.015 0.000 0.216 54 L C 2.473 179.380 176.870 0.061 0.000 1.092 54 L CA 1.910 56.729 54.840 -0.036 0.000 0.767 54 L CB -0.813 41.257 42.059 0.018 0.000 0.894 54 L HN 0.216 nan 8.230 nan 0.000 0.437 55 H N -0.629 118.448 119.070 0.012 0.000 2.353 55 H HA -0.157 4.408 4.556 0.015 0.000 0.300 55 H C 1.700 177.061 175.328 0.056 0.000 1.090 55 H CA 1.436 57.548 56.048 0.107 0.000 1.327 55 H CB 0.318 30.246 29.762 0.277 0.000 1.383 55 H HN 0.315 nan 8.280 nan 0.000 0.508 56 M N 0.863 120.463 119.600 0.001 0.000 2.313 56 M HA 0.168 4.657 4.480 0.015 0.000 0.273 56 M C -0.300 176.026 176.300 0.044 0.000 1.049 56 M CA 0.171 55.435 55.300 -0.059 0.000 1.004 56 M CB 1.508 34.129 32.600 0.035 0.000 1.461 56 M HN -0.076 nan 8.290 nan 0.000 0.514 57 V N 1.108 121.041 119.914 0.033 0.000 2.448 57 V HA 0.256 4.385 4.120 0.015 0.000 0.295 57 V C 0.136 176.230 176.094 0.001 0.000 1.025 57 V CA -1.020 61.293 62.300 0.022 0.000 0.859 57 V CB 1.844 33.667 31.823 -0.000 0.000 0.988 57 V HN 0.216 nan 8.190 nan 0.000 0.431 58 E N 2.932 123.136 120.200 0.007 0.000 2.415 58 E HA 0.349 4.708 4.350 0.015 0.000 0.263 58 E C 1.252 177.853 176.600 0.000 0.000 0.995 58 E CA 0.927 57.330 56.400 0.004 0.000 0.915 58 E CB 0.627 30.331 29.700 0.007 0.000 0.951 58 E HN 1.091 nan 8.360 nan 0.000 0.449 59 G N 2.975 111.775 108.800 -0.001 0.000 2.180 59 G HA2 -0.296 3.673 3.960 0.015 0.000 0.263 59 G HA3 -0.296 3.673 3.960 0.015 0.000 0.263 59 G C 0.598 175.489 174.900 -0.014 0.000 0.989 59 G CA 0.015 45.113 45.100 -0.004 0.000 0.692 59 G HN 0.775 nan 8.290 nan 0.000 0.526 60 G N -0.352 108.433 108.800 -0.025 0.000 2.634 60 G HA2 0.668 4.637 3.960 0.015 0.000 0.255 60 G HA3 0.668 4.637 3.960 0.015 0.000 0.255 60 G C 0.734 175.594 174.900 -0.065 0.000 1.205 60 G CA 0.410 45.477 45.100 -0.055 0.000 0.884 60 G HN 1.574 nan 8.290 nan 0.000 0.549 61 A N -0.131 122.632 122.820 -0.096 0.000 2.483 61 A HA 0.536 4.865 4.320 0.015 0.000 0.238 61 A C 0.744 178.282 177.584 -0.077 0.000 1.070 61 A CA 0.473 52.460 52.037 -0.084 0.000 0.770 61 A CB 0.317 19.259 19.000 -0.096 0.000 1.008 61 A HN 0.726 nan 8.150 nan 0.000 0.497 62 T N 0.169 114.701 114.554 -0.037 0.000 2.940 62 T HA 0.434 4.794 4.350 0.015 0.000 0.288 62 T C 0.892 175.619 174.700 0.045 0.000 1.045 62 T CA -0.269 61.842 62.100 0.018 0.000 1.018 62 T CB 0.689 69.572 68.868 0.024 0.000 1.151 62 T HN 0.493 nan 8.240 nan 0.000 0.529 63 F N 1.700 121.626 119.950 -0.039 0.000 2.126 63 F HA -0.122 4.414 4.527 0.015 0.000 0.299 63 F C 2.587 178.374 175.800 -0.021 0.000 1.096 63 F CA 2.143 60.124 58.000 -0.032 0.000 1.255 63 F CB 0.163 39.141 39.000 -0.037 0.000 0.997 63 F HN 0.732 nan 8.300 nan 0.000 0.479 64 E N -1.165 119.065 120.200 0.049 0.000 2.333 64 E HA -0.174 4.185 4.350 0.015 0.000 0.198 64 E C 1.839 178.381 176.600 -0.097 0.000 1.007 64 E CA 1.537 57.930 56.400 -0.011 0.000 0.845 64 E CB -1.065 28.665 29.700 0.049 0.000 0.766 64 E HN 0.314 nan 8.360 nan 0.000 0.507 65 T N 1.195 115.681 114.554 -0.113 0.000 2.951 65 T HA 0.048 4.407 4.350 0.015 0.000 0.268 65 T C 0.966 175.573 174.700 -0.155 0.000 1.073 65 T CA 0.087 62.122 62.100 -0.108 0.000 1.134 65 T CB -0.101 68.717 68.868 -0.082 0.000 0.884 65 T HN 0.147 nan 8.240 nan 0.000 0.479 66 I N 4.333 124.739 120.570 -0.273 0.000 2.752 66 I HA 0.090 4.269 4.170 0.015 0.000 0.286 66 I C -2.165 173.829 176.117 -0.206 0.000 1.180 66 I CA -2.048 59.081 61.300 -0.285 0.000 1.404 66 I CB -0.318 37.365 38.000 -0.528 0.000 1.389 66 I HN 0.051 nan 8.210 nan 0.000 0.549 67 P HA 0.058 nan 4.420 nan 0.000 0.276 67 P C 0.829 178.088 177.300 -0.069 0.000 1.253 67 P CA -0.530 62.523 63.100 -0.078 0.000 0.766 67 P CB 1.387 33.059 31.700 -0.047 0.000 0.845 68 L N 4.214 125.400 121.223 -0.062 0.000 2.151 68 L HA -0.239 4.111 4.340 0.015 0.000 0.215 68 L C 1.765 178.619 176.870 -0.027 0.000 1.084 68 L CA 1.903 56.720 54.840 -0.038 0.000 0.764 68 L CB -0.983 41.065 42.059 -0.020 0.000 0.891 68 L HN 0.400 nan 8.230 nan 0.000 0.435 69 N N -0.790 117.898 118.700 -0.021 0.000 2.457 69 N HA -0.111 4.638 4.740 0.015 0.000 0.180 69 N C 0.940 176.443 175.510 -0.012 0.000 1.050 69 N CA 0.995 54.037 53.050 -0.014 0.000 0.906 69 N CB -0.050 38.433 38.487 -0.006 0.000 0.968 69 N HN 0.458 nan 8.380 nan 0.000 0.445 70 D N 0.575 120.977 120.400 0.005 0.000 2.317 70 D HA 0.048 4.697 4.640 0.015 0.000 0.211 70 D C 1.623 177.970 176.300 0.077 0.000 0.966 70 D CA 0.298 54.333 54.000 0.058 0.000 0.876 70 D CB 0.247 41.097 40.800 0.083 0.000 0.927 70 D HN 0.258 nan 8.370 nan 0.000 0.519 71 L N 0.174 121.390 121.223 -0.012 0.000 2.592 71 L HA 0.144 4.494 4.340 0.015 0.000 0.227 71 L C -0.082 176.670 176.870 -0.198 0.000 1.127 71 L CA 0.052 54.830 54.840 -0.105 0.000 0.884 71 L CB 0.742 42.767 42.059 -0.058 0.000 1.065 71 L HN -0.258 nan 8.230 nan 0.000 0.457 72 V N -0.113 119.692 119.914 -0.183 0.000 2.524 72 V HA 0.870 4.999 4.120 0.015 0.000 0.297 72 V C 0.192 176.031 176.094 -0.425 0.000 1.035 72 V CA -0.426 61.714 62.300 -0.267 0.000 0.867 72 V CB 1.343 33.113 31.823 -0.089 0.000 1.004 72 V HN 0.330 nan 8.190 nan 0.000 0.426 73 G N 6.178 114.426 108.800 -0.919 0.000 2.357 73 G HA2 0.238 4.207 3.960 0.015 0.000 0.289 73 G HA3 0.238 4.207 3.960 0.015 0.000 0.289 73 G C -3.544 170.927 174.900 -0.715 0.000 1.302 73 G CA -0.841 43.702 45.100 -0.929 0.000 0.936 73 G HN 0.496 nan 8.290 nan 0.000 0.513 74 P HA 0.469 nan 4.420 nan 0.000 0.269 74 P C 0.327 177.589 177.300 -0.065 0.000 1.209 74 P CA 0.084 63.123 63.100 -0.102 0.000 0.776 74 P CB 0.623 32.325 31.700 0.004 0.000 0.876 75 C N 0.149 119.443 119.300 -0.009 0.000 3.291 75 C HA 0.735 5.204 4.460 0.015 0.000 0.316 75 C C -1.273 173.729 174.990 0.020 0.000 1.391 75 C CA -1.070 57.968 59.018 0.034 0.000 1.394 75 C CB 1.575 29.308 27.740 -0.013 0.000 1.744 75 C HN 0.454 nan 8.230 nan 0.000 0.461 76 K N 0.770 121.159 120.400 -0.018 0.000 2.270 76 K HA 0.723 5.052 4.320 0.015 0.000 0.255 76 K C -1.447 174.970 176.600 -0.306 0.000 0.936 76 K CA -0.493 55.668 56.287 -0.211 0.000 0.809 76 K CB 2.037 34.340 32.500 -0.328 0.000 1.131 76 K HN 0.611 nan 8.250 nan 0.000 0.427 77 L N 3.530 124.558 121.223 -0.325 0.000 2.305 77 L HA 0.518 4.867 4.340 0.015 0.000 0.284 77 L C -1.663 174.997 176.870 -0.349 0.000 1.013 77 L CA -0.265 54.450 54.840 -0.208 0.000 0.819 77 L CB 0.330 42.357 42.059 -0.052 0.000 1.227 77 L HN 0.438 nan 8.230 nan 0.000 0.417 78 F N 2.818 122.880 119.950 0.186 0.000 2.443 78 F HA 0.367 4.900 4.527 0.009 0.000 0.335 78 F C 0.600 176.504 175.800 0.174 0.000 1.104 78 F CA -0.607 57.510 58.000 0.195 0.000 1.013 78 F CB 1.214 40.377 39.000 0.271 0.000 1.136 78 F HN 0.446 nan 8.300 nan 0.000 0.470 79 D N 4.015 124.611 120.400 0.327 0.000 2.336 79 D HA 0.224 4.873 4.640 0.015 0.000 0.249 79 D C -0.097 176.314 176.300 0.186 0.000 1.213 79 D CA 0.280 54.421 54.000 0.234 0.000 0.870 79 D CB 0.654 41.577 40.800 0.205 0.000 1.076 79 D HN 0.551 nan 8.370 nan 0.000 0.483 80 L N 3.441 124.708 121.223 0.074 0.000 3.288 80 L HA 0.065 4.414 4.340 0.015 0.000 0.293 80 L C 1.999 178.721 176.870 -0.246 0.000 1.294 80 L CA -0.135 54.596 54.840 -0.181 0.000 1.006 80 L CB 0.596 42.524 42.059 -0.218 0.000 1.407 80 L HN 0.349 nan 8.230 nan 0.000 0.592 81 T N -4.383 110.130 114.554 -0.069 0.000 3.035 81 T HA -0.158 4.201 4.350 0.015 0.000 0.268 81 T C 1.785 176.436 174.700 -0.082 0.000 1.109 81 T CA 1.059 63.145 62.100 -0.023 0.000 1.119 81 T CB -0.378 68.525 68.868 0.060 0.000 0.900 81 T HN 0.537 nan 8.240 nan 0.000 0.503 82 H N 0.350 119.414 119.070 -0.010 0.000 2.524 82 H HA 0.231 4.796 4.556 0.015 0.000 0.282 82 H C 0.666 175.970 175.328 -0.040 0.000 1.016 82 H CA -0.020 56.009 56.048 -0.032 0.000 1.270 82 H CB -0.925 28.821 29.762 -0.027 0.000 1.394 82 H HN 0.248 nan 8.280 nan 0.000 0.568 83 V N 2.810 122.471 119.914 -0.423 0.000 2.963 83 V HA -0.016 4.113 4.120 0.015 0.000 0.306 83 V C 0.378 176.401 176.094 -0.118 0.000 1.077 83 V CA -0.064 62.093 62.300 -0.239 0.000 1.124 83 V CB 1.145 32.766 31.823 -0.336 0.000 0.987 83 V HN 0.486 nan 8.190 nan 0.000 0.487 84 N N 2.209 120.857 118.700 -0.087 0.000 2.240 84 N HA 0.316 5.065 4.740 0.015 0.000 0.302 84 N C 0.244 175.703 175.510 -0.085 0.000 1.106 84 N CA -0.282 52.728 53.050 -0.066 0.000 0.778 84 N CB 1.910 40.371 38.487 -0.042 0.000 1.431 84 N HN 0.839 nan 8.380 nan 0.000 0.479 85 D N -0.001 120.361 120.400 -0.064 0.000 3.958 85 D HA -0.239 4.410 4.640 0.015 0.000 0.210 85 D C -0.326 175.876 176.300 -0.163 0.000 1.329 85 D CA 2.154 56.115 54.000 -0.066 0.000 2.355 85 D CB -0.137 40.630 40.800 -0.056 0.000 1.233 85 D HN 0.844 nan 8.370 nan 0.000 0.407 86 R N -0.168 120.161 120.500 -0.284 0.000 2.709 86 R HA 0.474 4.823 4.340 0.015 0.000 0.270 86 R C -1.363 174.701 176.300 -0.394 0.000 1.038 86 R CA -0.764 55.003 56.100 -0.555 0.000 0.872 86 R CB 0.019 29.687 30.300 -1.053 0.000 1.259 86 R HN 0.182 nan 8.270 nan 0.000 0.473 87 I N 2.878 123.211 120.570 -0.396 0.000 2.337 87 I HA 0.166 4.345 4.170 0.015 0.000 0.291 87 I C 0.840 176.790 176.117 -0.279 0.000 1.046 87 I CA -0.317 60.790 61.300 -0.322 0.000 1.324 87 I CB 1.559 39.344 38.000 -0.358 0.000 1.409 87 I HN 0.733 nan 8.210 nan 0.000 0.494 88 T N 1.604 116.021 114.554 -0.229 0.000 2.881 88 T HA 0.254 4.613 4.350 0.015 0.000 0.278 88 T C 1.091 175.684 174.700 -0.179 0.000 0.982 88 T CA -0.802 61.193 62.100 -0.175 0.000 0.989 88 T CB 1.762 70.544 68.868 -0.144 0.000 1.058 88 T HN 0.659 nan 8.240 nan 0.000 0.529 89 K N 0.357 120.665 120.400 -0.153 0.000 2.052 89 K HA -0.246 4.083 4.320 0.015 0.000 0.215 89 K C 1.362 177.800 176.600 -0.269 0.000 1.053 89 K CA 2.399 58.547 56.287 -0.232 0.000 0.934 89 K CB -0.532 31.865 32.500 -0.171 0.000 0.717 89 K HN 0.621 nan 8.250 nan 0.000 0.450 90 D N 0.705 120.995 120.400 -0.183 0.000 2.310 90 D HA -0.110 4.539 4.640 0.015 0.000 0.212 90 D C 1.148 177.370 176.300 -0.131 0.000 0.965 90 D CA 0.827 54.733 54.000 -0.157 0.000 0.879 90 D CB -0.137 40.590 40.800 -0.122 0.000 0.921 90 D HN 0.322 nan 8.370 nan 0.000 0.510 91 D N -0.212 120.107 120.400 -0.135 0.000 2.277 91 D HA 0.000 4.649 4.640 0.015 0.000 0.208 91 D C 1.949 178.232 176.300 -0.028 0.000 0.962 91 D CA 0.483 54.434 54.000 -0.081 0.000 0.865 91 D CB 0.472 41.180 40.800 -0.152 0.000 0.939 91 D HN 0.449 nan 8.370 nan 0.000 0.510 92 I N -3.777 116.701 120.570 -0.154 0.000 4.240 92 I HA 0.394 4.573 4.170 0.015 0.000 0.331 92 I C 1.792 177.751 176.117 -0.264 0.000 1.381 92 I CA -0.254 60.899 61.300 -0.244 0.000 1.136 92 I CB 0.517 38.333 38.000 -0.308 0.000 1.137 92 I HN -0.254 nan 8.210 nan 0.000 0.411 93 A N 2.249 124.916 122.820 -0.256 0.000 2.014 93 A HA -0.170 4.159 4.320 0.015 0.000 0.218 93 A C 2.265 179.820 177.584 -0.049 0.000 1.163 93 A CA 1.739 53.552 52.037 -0.373 0.000 0.652 93 A CB -1.063 17.699 19.000 -0.396 0.000 0.808 93 A HN 0.759 nan 8.150 nan 0.000 0.449 94 H N -0.579 118.409 119.070 -0.136 0.000 2.547 94 H HA 0.238 4.802 4.556 0.013 0.000 0.272 94 H C 0.547 175.849 175.328 -0.044 0.000 0.989 94 H CA 0.030 56.039 56.048 -0.066 0.000 1.214 94 H CB -0.859 28.866 29.762 -0.062 0.000 1.389 94 H HN 0.369 nan 8.280 nan 0.000 0.577 95 L N 1.273 122.187 121.223 -0.515 0.000 2.466 95 L HA 0.073 4.422 4.340 0.015 0.000 0.257 95 L C 0.553 177.334 176.870 -0.148 0.000 1.189 95 L CA -0.473 54.091 54.840 -0.460 0.000 0.813 95 L CB 0.482 42.073 42.059 -0.781 0.000 1.118 95 L HN 0.013 nan 8.230 nan 0.000 0.471 96 D N 2.196 122.598 120.400 0.003 0.000 2.508 96 D HA 0.317 4.966 4.640 0.015 0.000 0.224 96 D C -0.641 175.774 176.300 0.192 0.000 1.171 96 D CA 0.154 54.224 54.000 0.118 0.000 1.006 96 D CB -0.257 40.640 40.800 0.160 0.000 1.073 96 D HN 0.214 nan 8.370 nan 0.000 0.513 97 I N 2.806 123.446 120.570 0.116 0.000 2.465 97 I HA 0.314 4.493 4.170 0.015 0.000 0.291 97 I C -0.103 176.055 176.117 0.068 0.000 1.014 97 I CA -0.813 60.567 61.300 0.132 0.000 1.093 97 I CB 1.750 39.818 38.000 0.113 0.000 1.267 97 I HN 0.068 nan 8.210 nan 0.000 0.431 98 Q N 3.797 123.628 119.800 0.052 0.000 2.456 98 Q HA 0.287 4.636 4.340 0.015 0.000 0.284 98 Q C -0.875 175.118 176.000 -0.011 0.000 1.061 98 Q CA -0.979 54.831 55.803 0.012 0.000 0.799 98 Q CB 2.385 31.140 28.738 0.028 0.000 1.445 98 Q HN 0.633 nan 8.270 nan 0.000 0.411 99 E N -0.084 120.098 120.200 -0.029 0.000 2.900 99 E HA 0.009 4.368 4.350 0.015 0.000 0.259 99 E C 0.701 177.290 176.600 -0.018 0.000 0.918 99 E CA 1.643 58.024 56.400 -0.032 0.000 0.960 99 E CB -0.198 29.485 29.700 -0.028 0.000 0.908 99 E HN 0.805 nan 8.360 nan 0.000 0.511 100 G N 3.701 112.484 108.800 -0.028 0.000 2.217 100 G HA2 -0.242 3.727 3.960 0.015 0.000 0.246 100 G HA3 -0.242 3.727 3.960 0.015 0.000 0.246 100 G C -0.217 174.680 174.900 -0.005 0.000 0.990 100 G CA 0.136 45.226 45.100 -0.016 0.000 0.627 100 G HN 0.662 nan 8.290 nan 0.000 0.522 101 D N -0.320 120.078 120.400 -0.003 0.000 2.341 101 D HA 0.511 5.161 4.640 0.015 0.000 0.245 101 D C -0.184 176.123 176.300 0.010 0.000 1.106 101 D CA -0.080 53.941 54.000 0.035 0.000 0.905 101 D CB 0.613 41.452 40.800 0.064 0.000 1.202 101 D HN 0.115 nan 8.370 nan 0.000 0.426 102 F N 1.926 121.853 119.950 -0.038 0.000 2.361 102 F HA 0.270 4.805 4.527 0.013 0.000 0.364 102 F C 0.007 175.766 175.800 -0.067 0.000 1.120 102 F CA -0.764 57.198 58.000 -0.064 0.000 1.102 102 F CB 0.743 39.693 39.000 -0.083 0.000 1.183 102 F HN 0.044 nan 8.300 nan 0.000 0.476 103 V N 5.479 125.432 119.914 0.065 0.000 2.483 103 V HA 0.652 4.781 4.120 0.015 0.000 0.295 103 V C -0.857 175.138 176.094 -0.166 0.000 1.035 103 V CA -0.823 61.483 62.300 0.011 0.000 0.896 103 V CB 1.581 33.411 31.823 0.013 0.000 0.986 103 V HN 0.616 nan 8.190 nan 0.000 0.447 104 L N 4.658 125.809 121.223 -0.119 0.000 2.365 104 L HA 0.637 4.986 4.340 0.015 0.000 0.273 104 L C -1.254 175.627 176.870 0.018 0.000 1.000 104 L CA -0.312 54.451 54.840 -0.127 0.000 0.819 104 L CB 2.058 44.092 42.059 -0.041 0.000 1.284 104 L HN 0.531 nan 8.230 nan 0.000 0.418 105 F N 2.133 122.164 119.950 0.135 0.000 2.382 105 F HA 0.373 4.907 4.527 0.013 0.000 0.361 105 F C 0.390 176.237 175.800 0.078 0.000 1.109 105 F CA -1.130 56.949 58.000 0.131 0.000 1.031 105 F CB 1.333 40.396 39.000 0.105 0.000 1.234 105 F HN 0.323 nan 8.300 nan 0.000 0.445 106 K N 3.014 123.569 120.400 0.259 0.000 2.312 106 K HA 0.405 4.734 4.320 0.015 0.000 0.287 106 K C 0.164 176.862 176.600 0.163 0.000 1.062 106 K CA 0.077 56.458 56.287 0.158 0.000 0.934 106 K CB 0.695 33.271 32.500 0.128 0.000 1.027 106 K HN 0.843 nan 8.250 nan 0.000 0.478 107 T N 0.154 114.799 114.554 0.151 0.000 2.724 107 T HA 0.287 4.646 4.350 0.015 0.000 0.274 107 T C 0.972 175.813 174.700 0.234 0.000 0.984 107 T CA -0.815 61.367 62.100 0.137 0.000 1.024 107 T CB 0.893 69.821 68.868 0.099 0.000 1.320 107 T HN 0.511 nan 8.240 nan 0.000 0.555 108 K N 0.458 120.961 120.400 0.172 0.000 2.218 108 K HA -0.140 4.189 4.320 0.015 0.000 0.205 108 K C 1.984 178.724 176.600 0.234 0.000 1.046 108 K CA 1.455 57.869 56.287 0.212 0.000 0.933 108 K CB -0.316 32.222 32.500 0.065 0.000 0.728 108 K HN 0.400 nan 8.250 nan 0.000 0.454 109 N N 0.491 119.288 118.700 0.162 0.000 2.149 109 N HA -0.118 4.631 4.740 0.015 0.000 0.188 109 N C 1.576 177.134 175.510 0.080 0.000 1.019 109 N CA 1.146 54.270 53.050 0.123 0.000 0.857 109 N CB -0.306 38.255 38.487 0.122 0.000 0.997 109 N HN 0.018 nan 8.380 nan 0.000 0.426 110 S N 0.020 115.730 115.700 0.017 0.000 2.469 110 S HA 0.013 4.492 4.470 0.015 0.000 0.238 110 S C 1.020 175.406 174.600 -0.357 0.000 0.998 110 S CA 0.569 58.644 58.200 -0.208 0.000 0.957 110 S CB -0.209 62.759 63.200 -0.386 0.000 0.764 110 S HN 0.298 nan 8.310 nan 0.000 0.514 111 F N 1.252 121.218 119.950 0.027 0.000 2.727 111 F HA 0.316 4.851 4.527 0.014 0.000 0.302 111 F C 0.827 176.646 175.800 0.032 0.000 1.097 111 F CA -0.201 57.814 58.000 0.025 0.000 1.330 111 F CB 0.252 39.259 39.000 0.013 0.000 1.084 111 F HN 0.034 nan 8.300 nan 0.000 0.578 112 E N 0.206 120.498 120.200 0.154 0.000 2.191 112 E HA 0.154 4.513 4.350 0.015 0.000 0.274 112 E C -0.085 176.601 176.600 0.144 0.000 0.948 112 E CA -0.366 56.130 56.400 0.160 0.000 0.802 112 E CB 1.271 31.062 29.700 0.152 0.000 1.137 112 E HN -0.020 nan 8.360 nan 0.000 0.397 113 D N 0.650 121.141 120.400 0.153 0.000 2.388 113 D HA 0.126 4.776 4.640 0.015 0.000 0.208 113 D C 0.113 176.484 176.300 0.118 0.000 1.035 113 D CA 0.241 54.313 54.000 0.120 0.000 0.875 113 D CB 0.599 41.462 40.800 0.105 0.000 0.984 113 D HN 0.398 nan 8.370 nan 0.000 0.508 114 A N 0.250 123.138 122.820 0.113 0.000 2.269 114 A HA 0.481 4.810 4.320 0.015 0.000 0.327 114 A C -0.563 177.017 177.584 -0.007 0.000 1.112 114 A CA -0.580 51.475 52.037 0.030 0.000 0.865 114 A CB 0.603 19.567 19.000 -0.060 0.000 1.227 114 A HN 0.043 nan 8.150 nan 0.000 0.498 115 F N 1.589 121.435 119.950 -0.174 0.000 2.484 115 F HA 0.328 4.864 4.527 0.015 0.000 0.360 115 F C 0.217 175.806 175.800 -0.352 0.000 1.101 115 F CA 0.556 58.437 58.000 -0.198 0.000 1.251 115 F CB 0.366 39.207 39.000 -0.266 0.000 1.132 115 F HN 0.526 nan 8.300 nan 0.000 0.570 116 H N 6.673 125.067 119.070 -1.127 0.000 2.572 116 H HA 0.194 4.760 4.556 0.016 0.000 0.359 116 H C 0.213 174.890 175.328 -1.085 0.000 1.134 116 H CA -0.406 55.202 56.048 -0.734 0.000 1.187 116 H CB 1.482 31.101 29.762 -0.239 0.000 1.597 116 H HN 0.705 nan 8.280 nan 0.000 0.524 117 F N 0.444 120.173 119.950 -0.367 0.000 2.293 117 F HA -0.040 4.496 4.527 0.015 0.000 0.297 117 F C 1.596 177.298 175.800 -0.164 0.000 1.089 117 F CA 0.765 58.688 58.000 -0.128 0.000 1.377 117 F CB 0.415 39.442 39.000 0.044 0.000 1.051 117 F HN 0.379 nan 8.300 nan 0.000 0.511 118 E N 1.677 121.915 120.200 0.063 0.000 2.368 118 E HA 0.078 4.437 4.350 0.015 0.000 0.283 118 E C -0.512 176.068 176.600 -0.032 0.000 1.476 118 E CA -0.369 56.008 56.400 -0.037 0.000 1.786 118 E CB -0.618 29.096 29.700 0.024 0.000 1.518 118 E HN 0.252 nan 8.360 nan 0.000 0.456 119 F N -0.434 119.544 119.950 0.047 0.000 2.496 119 F HA 0.165 4.700 4.527 0.014 0.000 0.344 119 F C 0.643 176.556 175.800 0.188 0.000 1.155 119 F CA -1.130 56.913 58.000 0.072 0.000 1.302 119 F CB 0.193 39.231 39.000 0.063 0.000 1.159 119 F HN -0.105 nan 8.300 nan 0.000 0.595 120 I N 4.209 124.987 120.570 0.347 0.000 2.662 120 I HA 0.040 4.219 4.170 0.015 0.000 0.285 120 I C -0.010 176.373 176.117 0.444 0.000 1.161 120 I CA -0.094 61.347 61.300 0.235 0.000 1.415 120 I CB -1.135 36.931 38.000 0.110 0.000 1.385 120 I HN 0.785 nan 8.210 nan 0.000 0.552 121 F N 5.251 125.314 119.950 0.187 0.000 2.639 121 F HA 0.756 5.293 4.527 0.016 0.000 0.339 121 F C -0.472 175.404 175.800 0.127 0.000 1.071 121 F CA -1.282 56.865 58.000 0.245 0.000 0.994 121 F CB 0.796 39.968 39.000 0.287 0.000 1.341 121 F HN -0.052 nan 8.300 nan 0.000 0.498 122 V N 2.680 122.752 119.914 0.263 0.000 2.353 122 V HA 0.553 4.682 4.120 0.015 0.000 0.264 122 V C 0.643 176.833 176.094 0.160 0.000 1.049 122 V CA -0.535 61.833 62.300 0.113 0.000 0.896 122 V CB -0.073 31.870 31.823 0.200 0.000 1.025 122 V HN 1.034 nan 8.190 nan 0.000 0.475 123 A N 3.719 126.491 122.820 -0.081 0.000 2.386 123 A HA 0.219 4.548 4.320 0.015 0.000 0.246 123 A C 1.389 179.032 177.584 0.098 0.000 1.089 123 A CA 0.025 52.079 52.037 0.029 0.000 0.790 123 A CB 0.193 19.123 19.000 -0.117 0.000 1.042 123 A HN 0.916 nan 8.150 nan 0.000 0.497 124 E N 0.126 120.404 120.200 0.131 0.000 2.058 124 E HA -0.264 4.095 4.350 0.015 0.000 0.194 124 E C 1.304 177.949 176.600 0.074 0.000 0.997 124 E CA 1.758 58.221 56.400 0.106 0.000 0.801 124 E CB -0.119 29.643 29.700 0.103 0.000 0.746 124 E HN 0.857 nan 8.360 nan 0.000 0.450 125 D N 0.368 120.799 120.400 0.051 0.000 2.149 125 D HA -0.187 4.462 4.640 0.015 0.000 0.198 125 D C 1.774 178.114 176.300 0.066 0.000 0.990 125 D CA 1.423 55.450 54.000 0.044 0.000 0.839 125 D CB -0.468 40.339 40.800 0.012 0.000 0.948 125 D HN 0.231 nan 8.370 nan 0.000 0.460 126 A N 1.193 124.037 122.820 0.041 0.000 1.929 126 A HA 0.211 4.541 4.320 0.015 0.000 0.216 126 A C 2.495 180.164 177.584 0.141 0.000 1.176 126 A CA 2.111 54.189 52.037 0.068 0.000 0.628 126 A CB -0.797 18.199 19.000 -0.006 0.000 0.816 126 A HN 0.368 nan 8.150 nan 0.000 0.444 127 A N -0.000 122.883 122.820 0.106 0.000 1.877 127 A HA -0.168 4.161 4.320 0.015 0.000 0.216 127 A C 2.251 179.883 177.584 0.081 0.000 1.186 127 A CA 1.450 53.540 52.037 0.088 0.000 0.620 127 A CB -0.514 18.521 19.000 0.058 0.000 0.822 127 A HN 0.509 nan 8.150 nan 0.000 0.443 128 R N -1.955 118.597 120.500 0.087 0.000 2.096 128 R HA -0.211 4.138 4.340 0.015 0.000 0.240 128 R C 2.180 178.532 176.300 0.086 0.000 1.139 128 R CA 1.947 58.092 56.100 0.075 0.000 0.952 128 R CB -0.758 29.590 30.300 0.079 0.000 0.854 128 R HN 0.733 nan 8.270 nan 0.000 0.436 129 Y N 1.686 121.992 120.300 0.009 0.000 2.181 129 Y HA -0.183 4.375 4.550 0.013 0.000 0.288 129 Y C 2.076 177.981 175.900 0.008 0.000 1.146 129 Y CA 1.464 59.567 58.100 0.006 0.000 1.164 129 Y CB -0.334 38.127 38.460 0.002 0.000 0.982 129 Y HN -0.042 nan 8.280 nan 0.000 0.515 130 L N -0.359 120.911 121.223 0.079 0.000 2.083 130 L HA -0.193 4.156 4.340 0.015 0.000 0.209 130 L C 2.767 179.585 176.870 -0.087 0.000 1.083 130 L CA 1.105 55.935 54.840 -0.016 0.000 0.752 130 L CB -0.906 41.203 42.059 0.083 0.000 0.899 130 L HN 0.364 nan 8.230 nan 0.000 0.433 131 A N -0.236 122.554 122.820 -0.050 0.000 1.872 131 A HA -0.191 4.138 4.320 0.015 0.000 0.214 131 A C 1.894 179.435 177.584 -0.072 0.000 1.187 131 A CA 1.663 53.670 52.037 -0.049 0.000 0.614 131 A CB -0.456 18.535 19.000 -0.016 0.000 0.826 131 A HN 0.307 nan 8.150 nan 0.000 0.442 132 D N -0.499 119.849 120.400 -0.087 0.000 2.178 132 D HA -0.122 4.527 4.640 0.015 0.000 0.201 132 D C 1.798 178.007 176.300 -0.151 0.000 0.980 132 D CA 1.387 55.327 54.000 -0.100 0.000 0.842 132 D CB -0.126 40.619 40.800 -0.091 0.000 0.948 132 D HN 0.440 nan 8.370 nan 0.000 0.472 133 K N 0.155 120.415 120.400 -0.233 0.000 2.296 133 K HA 0.025 4.354 4.320 0.015 0.000 0.200 133 K C 0.177 176.695 176.600 -0.135 0.000 1.048 133 K CA 0.268 56.413 56.287 -0.236 0.000 0.966 133 K CB 0.306 32.593 32.500 -0.354 0.000 0.754 133 K HN -0.042 nan 8.250 nan 0.000 0.466 134 Q N 0.365 120.099 119.800 -0.111 0.000 2.481 134 Q HA -0.170 4.179 4.340 0.015 0.000 0.283 134 Q C -0.407 175.544 176.000 -0.081 0.000 1.292 134 Q CA 0.688 56.443 55.803 -0.079 0.000 0.819 134 Q CB -2.213 26.488 28.738 -0.061 0.000 1.202 134 Q HN 0.556 nan 8.270 nan 0.000 0.446 135 I N -2.349 118.163 120.570 -0.097 0.000 3.112 135 I HA -0.009 4.170 4.170 0.015 0.000 0.284 135 I C 1.603 177.634 176.117 -0.144 0.000 1.227 135 I CA 0.320 61.553 61.300 -0.111 0.000 1.369 135 I CB 0.462 38.385 38.000 -0.129 0.000 1.376 135 I HN 0.244 nan 8.210 nan 0.000 0.608 136 R N 2.450 122.841 120.500 -0.182 0.000 2.254 136 R HA 0.431 4.780 4.340 0.015 0.000 0.195 136 R C 0.489 176.523 176.300 -0.444 0.000 0.957 136 R CA 0.437 56.413 56.100 -0.207 0.000 1.024 136 R CB 0.032 30.276 30.300 -0.093 0.000 0.952 136 R HN 0.867 nan 8.270 nan 0.000 0.484 137 G N 0.408 108.713 108.800 -0.825 0.000 2.742 137 G HA2 0.469 4.438 3.960 0.015 0.000 0.296 137 G HA3 0.469 4.438 3.960 0.015 0.000 0.296 137 G C -2.077 172.107 174.900 -1.195 0.000 1.436 137 G CA -0.445 43.681 45.100 -1.623 0.000 0.928 137 G HN 0.042 nan 8.290 nan 0.000 0.520 138 V N 0.397 119.898 119.914 -0.689 0.000 2.841 138 V HA 0.963 5.092 4.120 0.015 0.000 0.310 138 V C 0.003 176.045 176.094 -0.088 0.000 1.090 138 V CA 0.227 62.321 62.300 -0.344 0.000 0.930 138 V CB 2.053 33.716 31.823 -0.266 0.000 1.014 138 V HN 1.520 nan 8.190 nan 0.000 0.425 139 G N 4.854 113.620 108.800 -0.056 0.000 2.542 139 G HA2 0.734 4.703 3.960 0.015 0.000 0.311 139 G HA3 0.734 4.703 3.960 0.015 0.000 0.311 139 G C -1.709 173.185 174.900 -0.010 0.000 1.298 139 G CA -0.528 44.584 45.100 0.021 0.000 0.973 139 G HN 0.889 nan 8.290 nan 0.000 0.487 140 I N -0.011 120.581 120.570 0.036 0.000 3.042 140 I HA 0.528 4.707 4.170 0.015 0.000 0.310 140 I C -0.581 175.571 176.117 0.057 0.000 1.117 140 I CA -1.165 60.196 61.300 0.101 0.000 1.003 140 I CB 2.663 40.751 38.000 0.147 0.000 1.228 140 I HN 0.518 nan 8.210 nan 0.000 0.443 141 D N 3.720 124.168 120.400 0.079 0.000 2.463 141 D HA 0.393 5.042 4.640 0.015 0.000 0.224 141 D C -0.214 176.107 176.300 0.036 0.000 1.174 141 D CA -0.103 53.921 54.000 0.040 0.000 0.829 141 D CB 0.220 41.037 40.800 0.029 0.000 0.993 141 D HN 0.485 nan 8.370 nan 0.000 0.497 142 A N 0.075 122.908 122.820 0.023 0.000 2.330 142 A HA 0.528 4.857 4.320 0.015 0.000 0.329 142 A C 1.110 178.637 177.584 -0.095 0.000 1.135 142 A CA -0.733 51.250 52.037 -0.090 0.000 0.817 142 A CB 0.838 19.691 19.000 -0.245 0.000 1.269 142 A HN 0.139 nan 8.150 nan 0.000 0.469 143 L N 0.838 122.009 121.223 -0.087 0.000 2.187 143 L HA -0.012 4.337 4.340 0.015 0.000 0.213 143 L C 1.382 178.284 176.870 0.053 0.000 1.100 143 L CA 1.302 56.182 54.840 0.066 0.000 0.765 143 L CB -0.420 41.743 42.059 0.173 0.000 0.904 143 L HN 0.786 nan 8.230 nan 0.000 0.437 144 G N -1.485 107.251 108.800 -0.106 0.000 2.519 144 G HA2 0.441 4.410 3.960 0.015 0.000 0.307 144 G HA3 0.441 4.410 3.960 0.015 0.000 0.307 144 G C -0.096 174.859 174.900 0.093 0.000 1.266 144 G CA -0.543 44.573 45.100 0.025 0.000 0.970 144 G HN -0.028 nan 8.290 nan 0.000 0.481 145 I N -0.836 119.836 120.570 0.170 0.000 3.860 145 I HA 0.328 4.507 4.170 0.015 0.000 0.319 145 I C 0.498 176.822 176.117 0.344 0.000 1.279 145 I CA 0.346 61.758 61.300 0.186 0.000 1.220 145 I CB 0.139 38.114 38.000 -0.041 0.000 1.027 145 I HN 0.574 nan 8.210 nan 0.000 0.428 146 E N 1.575 122.009 120.200 0.390 0.000 2.356 146 E HA 0.480 4.839 4.350 0.015 0.000 0.275 146 E C -1.049 175.631 176.600 0.133 0.000 0.904 146 E CA -0.873 55.682 56.400 0.258 0.000 0.757 146 E CB 1.676 31.532 29.700 0.261 0.000 1.232 146 E HN 0.241 nan 8.360 nan 0.000 0.442 147 R N 1.872 121.998 120.500 -0.622 0.000 2.752 147 R HA 0.737 5.086 4.340 0.015 0.000 0.271 147 R C -0.511 175.406 176.300 -0.639 0.000 1.026 147 R CA -0.219 55.587 56.100 -0.490 0.000 0.901 147 R CB 1.065 30.996 30.300 -0.616 0.000 1.243 147 R HN 0.813 nan 8.270 nan 0.000 0.463 148 A N 0.051 122.708 122.820 -0.272 0.000 2.887 148 A HA -0.210 4.119 4.320 0.015 0.000 0.257 148 A C -0.362 177.175 177.584 -0.078 0.000 1.372 148 A CA 1.611 53.553 52.037 -0.159 0.000 0.879 148 A CB -1.923 16.995 19.000 -0.136 0.000 1.082 148 A HN 0.681 nan 8.150 nan 0.000 0.703 149 Q N -0.519 119.237 119.800 -0.073 0.000 2.616 149 Q HA 0.359 4.708 4.340 0.015 0.000 0.250 149 Q C -0.292 175.676 176.000 -0.055 0.000 0.991 149 Q CA -0.362 55.436 55.803 -0.008 0.000 0.707 149 Q CB 1.213 29.990 28.738 0.065 0.000 1.247 149 Q HN 0.632 nan 8.270 nan 0.000 0.491 150 E N 0.635 120.796 120.200 -0.065 0.000 2.765 150 E HA -0.004 4.355 4.350 0.015 0.000 0.256 150 E C 1.007 177.548 176.600 -0.098 0.000 0.935 150 E CA 1.879 58.219 56.400 -0.100 0.000 0.954 150 E CB 0.007 29.673 29.700 -0.056 0.000 0.908 150 E HN 0.783 nan 8.360 nan 0.000 0.500 151 G N 4.298 112.990 108.800 -0.180 0.000 2.194 151 G HA2 -0.353 3.616 3.960 0.015 0.000 0.236 151 G HA3 -0.353 3.616 3.960 0.015 0.000 0.236 151 G C 0.215 175.098 174.900 -0.028 0.000 0.987 151 G CA 0.190 45.229 45.100 -0.103 0.000 0.635 151 G HN 0.995 nan 8.290 nan 0.000 0.520 152 H N -0.848 118.242 119.070 0.033 0.000 2.756 152 H HA -0.162 4.403 4.556 0.015 0.000 0.315 152 H C -0.687 174.698 175.328 0.095 0.000 1.210 152 H CA 0.286 56.375 56.048 0.068 0.000 1.150 152 H CB -0.966 28.797 29.762 0.001 0.000 1.463 152 H HN 0.522 nan 8.280 nan 0.000 0.427 153 P HA -0.187 nan 4.420 nan 0.000 0.216 153 P C 1.630 179.000 177.300 0.117 0.000 1.153 153 P CA 1.613 64.787 63.100 0.124 0.000 0.848 153 P CB 0.135 31.892 31.700 0.095 0.000 0.787 154 T N -0.629 114.005 114.554 0.133 0.000 2.653 154 T HA -0.224 4.135 4.350 0.015 0.000 0.268 154 T C 1.694 176.371 174.700 -0.037 0.000 1.035 154 T CA 1.963 64.106 62.100 0.072 0.000 1.154 154 T CB -1.141 67.795 68.868 0.113 0.000 0.862 154 T HN 0.294 nan 8.240 nan 0.000 0.441 155 H N 0.420 119.436 119.070 -0.090 0.000 2.387 155 H HA 0.024 4.590 4.556 0.016 0.000 0.299 155 H C 2.399 177.483 175.328 -0.407 0.000 1.099 155 H CA 1.403 57.239 56.048 -0.353 0.000 1.315 155 H CB 0.102 29.692 29.762 -0.287 0.000 1.380 155 H HN 0.286 nan 8.280 nan 0.000 0.513 156 K N -0.885 119.537 120.400 0.037 0.000 2.128 156 K HA -0.003 4.326 4.320 0.015 0.000 0.202 156 K C 2.124 178.774 176.600 0.084 0.000 1.050 156 K CA 1.177 57.533 56.287 0.116 0.000 0.966 156 K CB 0.272 32.858 32.500 0.144 0.000 0.759 156 K HN 0.139 nan 8.250 nan 0.000 0.454 157 T N 2.189 116.772 114.554 0.048 0.000 2.685 157 T HA -0.188 4.171 4.350 0.015 0.000 0.268 157 T C 1.773 176.483 174.700 0.016 0.000 1.034 157 T CA 1.399 63.521 62.100 0.036 0.000 1.149 157 T CB -0.242 68.645 68.868 0.032 0.000 0.860 157 T HN 0.099 nan 8.240 nan 0.000 0.449 158 L N -0.876 120.318 121.223 -0.049 0.000 2.131 158 L HA 0.085 4.434 4.340 0.015 0.000 0.206 158 L C 2.335 179.235 176.870 0.050 0.000 1.087 158 L CA 0.755 55.553 54.840 -0.069 0.000 0.767 158 L CB -0.438 41.511 42.059 -0.185 0.000 0.917 158 L HN 0.145 nan 8.230 nan 0.000 0.441 159 F N 0.192 120.175 119.950 0.054 0.000 2.146 159 F HA -0.147 4.389 4.527 0.015 0.000 0.298 159 F C 2.801 178.619 175.800 0.030 0.000 1.096 159 F CA 0.939 58.969 58.000 0.051 0.000 1.275 159 F CB -1.123 37.925 39.000 0.080 0.000 1.008 159 F HN -0.052 nan 8.300 nan 0.000 0.480 160 S N -0.294 115.538 115.700 0.220 0.000 2.400 160 S HA -0.137 4.342 4.470 0.015 0.000 0.232 160 S C 1.986 176.637 174.600 0.084 0.000 1.025 160 S CA 1.110 59.386 58.200 0.127 0.000 0.993 160 S CB -0.530 62.725 63.200 0.092 0.000 0.808 160 S HN 0.302 nan 8.310 nan 0.000 0.478 161 A N 0.001 122.864 122.820 0.072 0.000 2.337 161 A HA 0.538 4.867 4.320 0.015 0.000 0.227 161 A C 1.409 179.009 177.584 0.027 0.000 1.259 161 A CA 0.507 52.564 52.037 0.033 0.000 0.870 161 A CB -0.771 18.234 19.000 0.009 0.000 0.927 161 A HN 0.771 nan 8.150 nan 0.000 0.497 162 G N -0.829 108.007 108.800 0.060 0.000 2.179 162 G HA2 -0.213 3.756 3.960 0.015 0.000 0.257 162 G HA3 -0.213 3.756 3.960 0.015 0.000 0.257 162 G C 0.169 175.084 174.900 0.024 0.000 1.010 162 G CA 0.339 45.466 45.100 0.045 0.000 0.736 162 G HN 0.809 nan 8.290 nan 0.000 0.513 163 V N 0.981 120.912 119.914 0.029 0.000 2.583 163 V HA 0.472 4.601 4.120 0.015 0.000 0.287 163 V C 1.201 177.304 176.094 0.014 0.000 1.051 163 V CA -0.531 61.740 62.300 -0.047 0.000 1.010 163 V CB 1.412 33.181 31.823 -0.090 0.000 0.988 163 V HN 0.321 nan 8.190 nan 0.000 0.478 164 I N 5.044 125.572 120.570 -0.070 0.000 2.581 164 I HA 0.331 4.510 4.170 0.015 0.000 0.288 164 I C -0.085 176.023 176.117 -0.015 0.000 1.047 164 I CA 0.099 61.414 61.300 0.026 0.000 1.374 164 I CB 0.971 39.005 38.000 0.057 0.000 1.423 164 I HN 0.427 nan 8.210 nan 0.000 0.549 165 I N 6.502 127.134 120.570 0.103 0.000 2.378 165 I HA 0.408 4.587 4.170 0.015 0.000 0.291 165 I C -0.484 175.681 176.117 0.080 0.000 0.992 165 I CA -0.390 60.938 61.300 0.046 0.000 1.154 165 I CB 1.386 39.396 38.000 0.017 0.000 1.315 165 I HN 0.332 nan 8.210 nan 0.000 0.448 166 I N 5.904 126.513 120.570 0.066 0.000 2.404 166 I HA 0.402 4.581 4.170 0.015 0.000 0.293 166 I C -0.241 175.821 176.117 -0.092 0.000 0.992 166 I CA -0.490 60.807 61.300 -0.005 0.000 1.149 166 I CB 1.721 39.757 38.000 0.059 0.000 1.315 166 I HN 0.580 nan 8.210 nan 0.000 0.446 167 E N 2.664 122.702 120.200 -0.270 0.000 2.281 167 E HA 0.587 4.946 4.350 0.015 0.000 0.262 167 E C 0.395 176.884 176.600 -0.185 0.000 0.933 167 E CA -0.488 55.761 56.400 -0.251 0.000 0.809 167 E CB 1.837 31.336 29.700 -0.336 0.000 1.242 167 E HN 0.823 nan 8.360 nan 0.000 0.418 168 G N 0.971 109.747 108.800 -0.040 0.000 2.160 168 G HA2 -0.272 3.697 3.960 0.015 0.000 0.251 168 G HA3 -0.272 3.697 3.960 0.015 0.000 0.251 168 G C 0.004 174.910 174.900 0.009 0.000 1.008 168 G CA 0.058 45.178 45.100 0.032 0.000 0.724 168 G HN 0.260 nan 8.290 nan 0.000 0.514 169 L N -0.278 120.936 121.223 -0.015 0.000 2.464 169 L HA 0.571 4.920 4.340 0.015 0.000 0.264 169 L C 0.736 177.585 176.870 -0.034 0.000 1.199 169 L CA -0.552 54.271 54.840 -0.030 0.000 0.818 169 L CB 0.506 42.541 42.059 -0.041 0.000 1.102 169 L HN 0.017 nan 8.230 nan 0.000 0.473 170 R N 3.530 123.997 120.500 -0.055 0.000 2.412 170 R HA 0.344 4.693 4.340 0.015 0.000 0.304 170 R C -0.244 175.984 176.300 -0.119 0.000 1.066 170 R CA -0.192 55.862 56.100 -0.077 0.000 0.923 170 R CB 0.861 31.129 30.300 -0.053 0.000 1.156 170 R HN 0.624 nan 8.270 nan 0.000 0.513 171 L N 2.308 123.434 121.223 -0.163 0.000 2.858 171 L HA 0.144 4.493 4.340 0.015 0.000 0.251 171 L C 1.953 178.676 176.870 -0.245 0.000 1.149 171 L CA -0.005 54.724 54.840 -0.185 0.000 0.955 171 L CB 0.248 42.226 42.059 -0.134 0.000 1.289 171 L HN 0.416 nan 8.230 nan 0.000 0.542 172 K N -0.404 119.773 120.400 -0.370 0.000 2.218 172 K HA -0.191 4.138 4.320 0.015 0.000 0.205 172 K C 0.533 177.015 176.600 -0.198 0.000 1.046 172 K CA 1.745 57.698 56.287 -0.557 0.000 0.933 172 K CB -0.042 31.989 32.500 -0.782 0.000 0.728 172 K HN 0.165 nan 8.250 nan 0.000 0.454 173 D N 0.923 121.255 120.400 -0.115 0.000 2.363 173 D HA 0.096 4.745 4.640 0.015 0.000 0.214 173 D C -0.633 175.649 176.300 -0.030 0.000 1.093 173 D CA 0.098 54.098 54.000 0.001 0.000 0.837 173 D CB 0.820 41.660 40.800 0.066 0.000 0.948 173 D HN -0.006 nan 8.370 nan 0.000 0.507 174 V N 2.740 122.537 119.914 -0.195 0.000 2.357 174 V HA 0.282 4.411 4.120 0.015 0.000 0.284 174 V C -2.260 173.683 176.094 -0.251 0.000 1.018 174 V CA -1.886 60.123 62.300 -0.485 0.000 0.841 174 V CB 1.774 33.165 31.823 -0.720 0.000 0.991 174 V HN -0.141 nan 8.190 nan 0.000 0.437 175 P HA 0.085 nan 4.420 nan 0.000 0.268 175 P C 0.056 177.405 177.300 0.082 0.000 1.204 175 P CA -0.115 63.001 63.100 0.027 0.000 0.768 175 P CB 0.468 32.219 31.700 0.085 0.000 0.842 176 E N 1.881 122.127 120.200 0.078 0.000 2.653 176 E HA 0.212 4.571 4.350 0.015 0.000 0.264 176 E C 0.520 177.164 176.600 0.075 0.000 0.949 176 E CA 0.730 57.178 56.400 0.079 0.000 0.953 176 E CB -0.242 29.509 29.700 0.084 0.000 0.925 176 E HN 0.707 nan 8.360 nan 0.000 0.475 177 G N 3.264 112.085 108.800 0.034 0.000 2.332 177 G HA2 -0.018 3.951 3.960 0.015 0.000 0.265 177 G HA3 -0.018 3.951 3.960 0.015 0.000 0.265 177 G C -1.222 173.577 174.900 -0.170 0.000 1.329 177 G CA -0.845 44.196 45.100 -0.099 0.000 0.949 177 G HN 0.579 nan 8.290 nan 0.000 0.476 178 R N -0.482 119.822 120.500 -0.327 0.000 2.349 178 R HA 0.660 5.010 4.340 0.015 0.000 0.299 178 R C -1.156 174.781 176.300 -0.605 0.000 1.027 178 R CA -0.240 55.692 56.100 -0.279 0.000 0.958 178 R CB 0.972 31.167 30.300 -0.174 0.000 1.047 178 R HN 0.498 nan 8.270 nan 0.000 0.468 179 Y N 0.654 120.952 120.300 -0.003 0.000 2.605 179 Y HA 0.321 4.882 4.550 0.019 0.000 0.343 179 Y C -0.712 175.265 175.900 0.130 0.000 1.036 179 Y CA -1.016 57.130 58.100 0.077 0.000 1.065 179 Y CB 1.398 39.879 38.460 0.035 0.000 1.288 179 Y HN 0.441 nan 8.280 nan 0.000 0.481 180 F N 3.633 123.718 119.950 0.225 0.000 2.411 180 F HA 0.483 5.017 4.527 0.013 0.000 0.355 180 F C -0.225 175.715 175.800 0.233 0.000 1.117 180 F CA -0.556 57.538 58.000 0.157 0.000 1.139 180 F CB 0.547 39.599 39.000 0.086 0.000 1.120 180 F HN 0.438 nan 8.300 nan 0.000 0.493 181 M N 6.974 126.461 119.600 -0.187 0.000 2.264 181 M HA 0.531 5.020 4.480 0.015 0.000 0.352 181 M C -1.733 174.503 176.300 -0.107 0.000 1.173 181 M CA -0.589 54.656 55.300 -0.092 0.000 1.075 181 M CB 1.136 33.556 32.600 -0.300 0.000 1.621 181 M HN 0.366 nan 8.290 nan 0.000 0.457 182 V N 4.911 124.912 119.914 0.145 0.000 2.326 182 V HA 0.587 4.716 4.120 0.015 0.000 0.281 182 V C -0.273 175.836 176.094 0.025 0.000 1.015 182 V CA -0.703 61.659 62.300 0.103 0.000 0.823 182 V CB 0.981 32.971 31.823 0.278 0.000 1.009 182 V HN 0.909 nan 8.190 nan 0.000 0.436 183 A N 4.390 127.168 122.820 -0.070 0.000 2.322 183 A HA 0.828 5.157 4.320 0.015 0.000 0.327 183 A C 0.298 177.880 177.584 -0.003 0.000 1.394 183 A CA -0.249 51.748 52.037 -0.066 0.000 0.921 183 A CB 0.676 19.576 19.000 -0.167 0.000 1.153 183 A HN 1.156 nan 8.150 nan 0.000 0.523 184 A N 5.407 128.247 122.820 0.033 0.000 2.399 184 A HA 0.732 5.061 4.320 0.015 0.000 0.327 184 A C -2.699 174.931 177.584 0.076 0.000 1.367 184 A CA -1.444 50.627 52.037 0.058 0.000 0.842 184 A CB 0.362 19.397 19.000 0.059 0.000 1.142 184 A HN 0.567 nan 8.150 nan 0.000 0.495 185 P HA 0.339 nan 4.420 nan 0.000 0.282 185 P C -0.120 177.241 177.300 0.102 0.000 1.259 185 P CA -0.502 62.687 63.100 0.149 0.000 0.826 185 P CB 0.948 32.898 31.700 0.417 0.000 1.064 186 L N 1.571 122.797 121.223 0.005 0.000 2.578 186 L HA -0.020 4.329 4.340 0.015 0.000 0.279 186 L C 1.406 178.292 176.870 0.025 0.000 1.227 186 L CA 0.442 55.270 54.840 -0.020 0.000 0.900 186 L CB -0.192 41.812 42.059 -0.090 0.000 1.144 186 L HN 0.471 nan 8.230 nan 0.000 0.496 187 K N 4.747 125.186 120.400 0.065 0.000 2.715 187 K HA 0.202 4.531 4.320 0.015 0.000 0.248 187 K C -0.388 176.261 176.600 0.082 0.000 1.276 187 K CA -0.174 56.185 56.287 0.121 0.000 1.209 187 K CB -0.365 32.182 32.500 0.078 0.000 1.509 187 K HN 0.431 nan 8.250 nan 0.000 0.261 188 L N 2.180 123.427 121.223 0.041 0.000 2.349 188 L HA 0.209 4.558 4.340 0.015 0.000 0.275 188 L C 0.047 176.980 176.870 0.105 0.000 1.115 188 L CA -0.848 53.985 54.840 -0.012 0.000 0.820 188 L CB 1.180 43.124 42.059 -0.191 0.000 1.135 188 L HN -0.012 nan 8.230 nan 0.000 0.445 189 V N 2.030 121.978 119.914 0.057 0.000 2.509 189 V HA 0.398 4.527 4.120 0.015 0.000 0.284 189 V C 0.992 177.116 176.094 0.050 0.000 1.047 189 V CA 0.289 62.629 62.300 0.067 0.000 0.952 189 V CB 1.134 32.980 31.823 0.038 0.000 0.988 189 V HN 1.072 nan 8.190 nan 0.000 0.469 190 G N 3.478 112.317 108.800 0.066 0.000 2.249 190 G HA2 -0.215 3.754 3.960 0.015 0.000 0.273 190 G HA3 -0.215 3.754 3.960 0.015 0.000 0.273 190 G C 0.237 175.163 174.900 0.043 0.000 1.036 190 G CA 0.561 45.688 45.100 0.046 0.000 0.824 190 G HN 1.217 nan 8.290 nan 0.000 0.504 191 T N -3.339 111.258 114.554 0.072 0.000 2.940 191 T HA 0.615 4.974 4.350 0.015 0.000 0.288 191 T C 0.892 175.633 174.700 0.068 0.000 1.045 191 T CA 0.191 62.306 62.100 0.024 0.000 1.018 191 T CB 1.859 70.676 68.868 -0.086 0.000 1.151 191 T HN 0.179 nan 8.240 nan 0.000 0.529 192 D N 0.018 120.428 120.400 0.016 0.000 2.336 192 D HA 0.406 5.055 4.640 0.015 0.000 0.229 192 D C 0.753 177.045 176.300 -0.013 0.000 1.061 192 D CA 0.002 54.046 54.000 0.074 0.000 0.875 192 D CB -0.094 40.818 40.800 0.186 0.000 0.904 192 D HN 0.970 nan 8.370 nan 0.000 0.525 193 A N -0.606 122.139 122.820 -0.124 0.000 2.450 193 A HA 0.576 4.905 4.320 0.015 0.000 0.300 193 A C -1.957 175.229 177.584 -0.663 0.000 0.936 193 A CA -0.413 51.478 52.037 -0.243 0.000 0.570 193 A CB 0.146 18.788 19.000 -0.598 0.000 1.440 193 A HN 0.662 nan 8.150 nan 0.000 0.490 194 A N 0.146 122.552 122.820 -0.690 0.000 2.574 194 A HA 0.910 5.239 4.320 0.015 0.000 0.297 194 A C -3.280 174.119 177.584 -0.307 0.000 1.062 194 A CA -1.276 50.306 52.037 -0.758 0.000 0.686 194 A CB 1.552 19.636 19.000 -1.528 0.000 1.285 194 A HN 0.804 nan 8.150 nan 0.000 0.403 195 P HA 0.388 nan 4.420 nan 0.000 0.268 195 P C -0.380 176.896 177.300 -0.041 0.000 1.204 195 P CA 0.413 63.462 63.100 -0.086 0.000 0.768 195 P CB 1.113 32.752 31.700 -0.101 0.000 0.842 196 A N 3.161 125.993 122.820 0.020 0.000 2.386 196 A HA 0.633 4.962 4.320 0.015 0.000 0.311 196 A C -0.410 177.187 177.584 0.022 0.000 1.068 196 A CA -0.802 51.257 52.037 0.036 0.000 0.743 196 A CB 1.321 20.360 19.000 0.065 0.000 1.258 196 A HN 0.378 nan 8.150 nan 0.000 0.429 197 R N 1.571 122.084 120.500 0.022 0.000 2.198 197 R HA 0.543 4.892 4.340 0.015 0.000 0.339 197 R C -1.414 174.893 176.300 0.011 0.000 1.020 197 R CA -0.079 56.029 56.100 0.014 0.000 0.864 197 R CB 0.418 30.729 30.300 0.018 0.000 1.105 197 R HN 0.440 nan 8.270 nan 0.000 0.463 198 V N 6.713 126.622 119.914 -0.009 0.000 2.435 198 V HA 0.501 4.630 4.120 0.015 0.000 0.290 198 V C -0.215 175.857 176.094 -0.036 0.000 1.030 198 V CA -0.716 61.568 62.300 -0.027 0.000 0.881 198 V CB 1.443 33.230 31.823 -0.058 0.000 0.983 198 V HN 0.595 nan 8.190 nan 0.000 0.445 199 L N 5.543 126.758 121.223 -0.014 0.000 2.388 199 L HA 0.684 5.033 4.340 0.015 0.000 0.264 199 L C -0.982 175.871 176.870 -0.030 0.000 0.998 199 L CA -0.642 54.158 54.840 -0.068 0.000 0.817 199 L CB 2.231 44.220 42.059 -0.118 0.000 1.338 199 L HN 0.371 nan 8.230 nan 0.000 0.414 200 L N 2.190 123.342 121.223 -0.117 0.000 2.356 200 L HA 0.564 4.913 4.340 0.015 0.000 0.277 200 L C -1.190 175.732 176.870 0.087 0.000 0.996 200 L CA -0.255 54.596 54.840 0.019 0.000 0.822 200 L CB 1.764 43.664 42.059 -0.265 0.000 1.256 200 L HN 0.379 nan 8.230 nan 0.000 0.413 201 F N 0.870 121.033 119.950 0.355 0.000 2.469 201 F HA 0.209 4.744 4.527 0.014 0.000 0.332 201 F C 0.958 177.011 175.800 0.422 0.000 1.103 201 F CA -0.765 57.435 58.000 0.333 0.000 0.979 201 F CB 1.480 40.612 39.000 0.220 0.000 1.137 201 F HN 0.561 nan 8.300 nan 0.000 0.463 202 D N 1.720 122.415 120.400 0.491 0.000 2.324 202 D HA 0.001 4.651 4.640 0.015 0.000 0.235 202 D C 0.889 177.274 176.300 0.142 0.000 1.095 202 D CA -0.159 53.994 54.000 0.255 0.000 0.871 202 D CB -0.144 40.790 40.800 0.223 0.000 0.906 202 D HN 0.492 nan 8.370 nan 0.000 0.522 203 R N 0.000 120.626 120.500 0.210 0.000 2.786 203 R HA 0.000 4.349 4.340 0.015 0.000 0.208 203 R CA 0.000 56.146 56.100 0.077 0.000 0.921 203 R CB 0.000 30.301 30.300 0.002 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535