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 3mka_1_Y DATA FIRST_RESID 2 DATA SEQUENCE SFPYFISPEQ AMRERSELAR KGIARAKSVV ALAYAGGVLF VAENPSRSLQ DATA SEQUENCE KISELYDRVG FAAAGKFNEF DNLRRGGIQF ADTRGYAYDR RDVTGRQLAN DATA SEQUENCE VYAQTLGTIF TEQAKPYEVE LCVAEVAHYG ETKRPELYRI TYDGSIADEP DATA SEQUENCE HFVVMGGTTE PIANALKESY AENASLTDAL RIAVAALRAG SXXXXXXXXX DATA SEQUENCE XLGVASLEVA VLDANRPRRA FRRITGSALQ ALLV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.510 174.600 -0.151 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3 F N 5.256 125.099 119.950 -0.178 0.000 2.371 3 F HA 0.401 4.928 4.527 -0.000 0.000 0.363 3 F C -1.329 174.474 175.800 0.005 0.000 1.122 3 F CA -1.688 56.199 58.000 -0.187 0.000 1.129 3 F CB 1.510 40.075 39.000 -0.725 0.000 1.173 3 F HN 0.425 nan 8.300 nan 0.000 0.489 4 P HA -0.158 nan 4.420 nan 0.000 0.216 4 P C 0.920 178.266 177.300 0.076 0.000 1.153 4 P CA 1.461 64.616 63.100 0.091 0.000 0.848 4 P CB 0.038 31.770 31.700 0.053 0.000 0.787 5 Y N -2.718 117.734 120.300 0.253 0.000 2.490 5 Y HA 0.180 4.729 4.550 -0.001 0.000 0.281 5 Y C 1.018 177.090 175.900 0.286 0.000 1.174 5 Y CA -0.329 57.911 58.100 0.234 0.000 1.295 5 Y CB -0.765 37.808 38.460 0.188 0.000 1.062 5 Y HN -0.139 nan 8.280 nan 0.000 0.522 6 F N 1.971 122.042 119.950 0.203 0.000 2.506 6 F HA 0.127 4.654 4.527 -0.000 0.000 0.351 6 F C 0.607 176.443 175.800 0.060 0.000 1.136 6 F CA -0.699 57.366 58.000 0.107 0.000 1.298 6 F CB 0.532 39.572 39.000 0.066 0.000 1.145 6 F HN -0.172 nan 8.300 nan 0.000 0.593 7 I N 0.559 121.180 120.570 0.086 0.000 2.474 7 I HA 0.377 4.546 4.170 -0.000 0.000 0.294 7 I C -0.176 175.972 176.117 0.052 0.000 1.005 7 I CA -0.562 60.772 61.300 0.057 0.000 1.113 7 I CB 1.109 39.113 38.000 0.008 0.000 1.289 7 I HN 0.321 nan 8.210 nan 0.000 0.436 8 S N 5.138 120.874 115.700 0.059 0.000 2.593 8 S HA 0.272 4.741 4.470 -0.000 0.000 0.269 8 S C -1.418 173.199 174.600 0.027 0.000 1.334 8 S CA -0.777 57.453 58.200 0.050 0.000 1.015 8 S CB 0.942 64.170 63.200 0.047 0.000 0.912 8 S HN 0.544 nan 8.310 nan 0.000 0.541 9 P HA -0.118 nan 4.420 nan 0.000 0.216 9 P C 1.386 178.697 177.300 0.018 0.000 1.150 9 P CA 0.876 63.983 63.100 0.011 0.000 0.837 9 P CB 0.063 31.771 31.700 0.012 0.000 0.786 10 E N 0.044 120.260 120.200 0.027 0.000 2.077 10 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 10 E C 1.926 178.547 176.600 0.036 0.000 0.989 10 E CA 1.178 57.599 56.400 0.034 0.000 0.800 10 E CB -0.269 29.452 29.700 0.034 0.000 0.746 10 E HN 0.286 nan 8.360 nan 0.000 0.452 11 Q N -0.157 119.662 119.800 0.031 0.000 2.124 11 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 11 Q C 2.205 178.219 176.000 0.024 0.000 0.977 11 Q CA 1.325 57.146 55.803 0.030 0.000 0.850 11 Q CB -0.138 28.618 28.738 0.029 0.000 0.901 11 Q HN 0.371 nan 8.270 nan 0.000 0.429 12 A N 0.681 123.508 122.820 0.012 0.000 1.902 12 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 12 A C 2.020 179.607 177.584 0.004 0.000 1.181 12 A CA 1.254 53.289 52.037 -0.003 0.000 0.623 12 A CB -0.340 18.648 19.000 -0.020 0.000 0.818 12 A HN 0.243 nan 8.150 nan 0.000 0.443 13 M N -0.905 118.707 119.600 0.021 0.000 2.159 13 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 13 M C 2.182 178.533 176.300 0.086 0.000 1.063 13 M CA 1.585 56.910 55.300 0.042 0.000 1.110 13 M CB -1.209 31.433 32.600 0.070 0.000 1.374 13 M HN 0.554 nan 8.290 nan 0.000 0.411 14 R N 0.514 121.062 120.500 0.080 0.000 2.096 14 R HA -0.152 4.187 4.340 -0.000 0.000 0.235 14 R C 1.967 178.315 176.300 0.080 0.000 1.127 14 R CA 1.481 57.638 56.100 0.095 0.000 0.968 14 R CB -0.014 30.327 30.300 0.068 0.000 0.861 14 R HN 0.448 nan 8.270 nan 0.000 0.440 15 E N -0.240 119.987 120.200 0.045 0.000 2.077 15 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 15 E C 2.183 178.793 176.600 0.016 0.000 0.989 15 E CA 1.095 57.510 56.400 0.024 0.000 0.800 15 E CB 0.024 29.727 29.700 0.005 0.000 0.746 15 E HN 0.297 nan 8.360 nan 0.000 0.452 16 R N 0.100 120.605 120.500 0.008 0.000 2.073 16 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 16 R C 2.611 178.943 176.300 0.052 0.000 1.134 16 R CA 1.387 57.468 56.100 -0.031 0.000 0.952 16 R CB -0.289 29.933 30.300 -0.130 0.000 0.850 16 R HN -0.000 nan 8.270 nan 0.000 0.433 17 S N 0.258 116.077 115.700 0.199 0.000 2.368 17 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 17 S C 1.691 176.343 174.600 0.087 0.000 1.029 17 S CA 1.088 59.486 58.200 0.331 0.000 0.988 17 S CB -0.039 63.422 63.200 0.436 0.000 0.838 17 S HN 0.236 nan 8.310 nan 0.000 0.462 18 E N 1.161 121.401 120.200 0.067 0.000 2.110 18 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 18 E C 2.094 178.677 176.600 -0.029 0.000 0.988 18 E CA 0.717 57.131 56.400 0.023 0.000 0.804 18 E CB -0.615 29.103 29.700 0.030 0.000 0.745 18 E HN 0.524 nan 8.360 nan 0.000 0.458 19 L N 0.374 121.576 121.223 -0.035 0.000 2.046 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 19 L C 2.272 179.084 176.870 -0.098 0.000 1.077 19 L CA 1.573 56.382 54.840 -0.051 0.000 0.747 19 L CB -0.248 41.784 42.059 -0.044 0.000 0.896 19 L HN 0.063 nan 8.230 nan 0.000 0.432 20 A N -0.124 122.584 122.820 -0.186 0.000 1.898 20 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 20 A C 2.403 179.797 177.584 -0.318 0.000 1.181 20 A CA 1.690 53.528 52.037 -0.332 0.000 0.620 20 A CB -0.618 17.950 19.000 -0.720 0.000 0.819 20 A HN 0.500 nan 8.150 nan 0.000 0.442 21 R N -0.080 120.249 120.500 -0.285 0.000 2.081 21 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 21 R C 2.066 178.341 176.300 -0.042 0.000 1.131 21 R CA 1.835 57.869 56.100 -0.110 0.000 0.960 21 R CB -0.227 30.071 30.300 -0.002 0.000 0.856 21 R HN 0.518 nan 8.270 nan 0.000 0.436 22 K N -0.712 119.664 120.400 -0.040 0.000 2.026 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 22 K C 2.063 178.655 176.600 -0.013 0.000 1.048 22 K CA 1.398 57.675 56.287 -0.015 0.000 0.929 22 K CB -0.343 32.149 32.500 -0.013 0.000 0.713 22 K HN 0.365 nan 8.250 nan 0.000 0.439 23 G N 1.518 110.301 108.800 -0.029 0.000 2.440 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 23 G C 1.507 176.412 174.900 0.007 0.000 1.154 23 G CA 0.956 46.048 45.100 -0.014 0.000 0.767 23 G HN 0.149 nan 8.290 nan 0.000 0.552 24 I N 1.376 121.947 120.570 0.003 0.000 2.163 24 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 24 I C 3.319 179.458 176.117 0.035 0.000 1.081 24 I CA 0.990 62.311 61.300 0.035 0.000 1.353 24 I CB -0.375 37.656 38.000 0.052 0.000 1.054 24 I HN 0.230 nan 8.210 nan 0.000 0.407 25 A N 0.691 123.527 122.820 0.027 0.000 1.986 25 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 25 A C 2.320 179.919 177.584 0.025 0.000 1.171 25 A CA 2.027 54.081 52.037 0.027 0.000 0.640 25 A CB -0.716 18.298 19.000 0.023 0.000 0.811 25 A HN 0.350 nan 8.150 nan 0.000 0.451 26 R N -0.726 119.788 120.500 0.023 0.000 2.280 26 R HA 0.233 4.572 4.340 -0.000 0.000 0.207 26 R C 0.736 177.055 176.300 0.032 0.000 1.043 26 R CA 0.832 56.946 56.100 0.023 0.000 1.006 26 R CB -0.313 29.998 30.300 0.018 0.000 0.885 26 R HN 0.514 nan 8.270 nan 0.000 0.467 27 A N 0.154 122.999 122.820 0.042 0.000 2.261 27 A HA 0.438 4.758 4.320 -0.000 0.000 0.323 27 A C -0.754 176.860 177.584 0.051 0.000 1.107 27 A CA -0.801 51.271 52.037 0.058 0.000 0.883 27 A CB 0.654 19.705 19.000 0.085 0.000 1.251 27 A HN 0.272 nan 8.150 nan 0.000 0.502 28 K N 0.574 121.011 120.400 0.061 0.000 2.319 28 K HA 0.380 4.700 4.320 -0.000 0.000 0.265 28 K C -0.281 176.342 176.600 0.039 0.000 1.000 28 K CA 0.077 56.394 56.287 0.050 0.000 0.943 28 K CB 0.391 32.927 32.500 0.061 0.000 0.950 28 K HN 0.444 nan 8.250 nan 0.000 0.485 29 S N 0.653 116.370 115.700 0.030 0.000 2.608 29 S HA 0.511 4.981 4.470 -0.000 0.000 0.291 29 S C -0.620 173.993 174.600 0.021 0.000 1.146 29 S CA -0.928 57.285 58.200 0.022 0.000 1.043 29 S CB 1.425 64.638 63.200 0.022 0.000 1.037 29 S HN 0.363 nan 8.310 nan 0.000 0.520 30 V N 1.880 121.804 119.914 0.017 0.000 2.841 30 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 30 V C -0.596 175.532 176.094 0.056 0.000 1.090 30 V CA -0.942 61.379 62.300 0.035 0.000 0.930 30 V CB 1.514 33.340 31.823 0.005 0.000 1.014 30 V HN 0.749 nan 8.190 nan 0.000 0.425 31 V N -0.021 119.943 119.914 0.083 0.000 2.876 31 V HA 1.071 5.191 4.120 -0.000 0.000 0.312 31 V C -0.238 175.911 176.094 0.093 0.000 1.085 31 V CA -0.818 61.532 62.300 0.083 0.000 0.945 31 V CB 1.684 33.534 31.823 0.044 0.000 1.017 31 V HN 1.534 nan 8.190 nan 0.000 0.428 32 A N 4.759 127.615 122.820 0.059 0.000 2.381 32 A HA 0.955 5.274 4.320 -0.000 0.000 0.299 32 A C -1.207 176.363 177.584 -0.022 0.000 1.049 32 A CA -0.587 51.391 52.037 -0.099 0.000 0.715 32 A CB 1.460 20.382 19.000 -0.130 0.000 1.222 32 A HN 1.926 nan 8.150 nan 0.000 0.428 33 L N -0.211 120.989 121.223 -0.037 0.000 2.434 33 L HA 0.959 5.299 4.340 -0.000 0.000 0.260 33 L C 0.088 177.047 176.870 0.147 0.000 0.983 33 L CA -1.257 53.658 54.840 0.125 0.000 0.820 33 L CB 0.689 42.907 42.059 0.265 0.000 1.361 33 L HN 0.959 nan 8.230 nan 0.000 0.410 34 A N 1.547 124.489 122.820 0.202 0.000 2.407 34 A HA 0.661 4.980 4.320 -0.000 0.000 0.248 34 A C -0.717 177.062 177.584 0.324 0.000 1.082 34 A CA 0.344 52.491 52.037 0.183 0.000 0.785 34 A CB -0.075 19.007 19.000 0.136 0.000 1.020 34 A HN 1.361 nan 8.150 nan 0.000 0.489 35 Y N -2.212 118.133 120.300 0.076 0.000 2.725 35 Y HA 0.589 5.139 4.550 0.000 0.000 0.333 35 Y C 0.772 176.682 175.900 0.017 0.000 1.242 35 Y CA -0.343 57.781 58.100 0.039 0.000 1.059 35 Y CB 0.725 39.193 38.460 0.013 0.000 1.306 35 Y HN 0.751 nan 8.280 nan 0.000 0.454 36 A N 1.116 123.998 122.820 0.104 0.000 1.940 36 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 36 A C 1.980 179.369 177.584 -0.325 0.000 1.176 36 A CA 2.159 54.169 52.037 -0.044 0.000 0.631 36 A CB -1.668 17.389 19.000 0.095 0.000 0.814 36 A HN 1.362 nan 8.150 nan 0.000 0.446 37 G N -1.988 106.367 108.800 -0.742 0.000 2.471 37 G HA2 0.312 4.272 3.960 -0.000 0.000 0.219 37 G HA3 0.312 4.272 3.960 -0.000 0.000 0.219 37 G C 1.092 175.365 174.900 -1.046 0.000 1.125 37 G CA 1.208 45.848 45.100 -0.766 0.000 0.775 37 G HN 1.619 nan 8.290 nan 0.000 0.548 38 G N -1.680 106.238 108.800 -1.469 0.000 2.145 38 G HA2 0.013 3.973 3.960 -0.000 0.000 0.203 38 G HA3 0.013 3.973 3.960 -0.000 0.000 0.203 38 G C -0.848 173.769 174.900 -0.472 0.000 1.096 38 G CA -0.081 44.633 45.100 -0.644 0.000 1.282 38 G HN 0.730 nan 8.290 nan 0.000 0.474 39 V N 1.275 121.098 119.914 -0.152 0.000 2.604 39 V HA 0.754 4.874 4.120 -0.000 0.000 0.305 39 V C -0.584 175.542 176.094 0.052 0.000 1.043 39 V CA -0.520 61.757 62.300 -0.038 0.000 0.888 39 V CB 1.530 33.265 31.823 -0.147 0.000 0.995 39 V HN 0.955 nan 8.190 nan 0.000 0.429 40 L N 4.889 126.110 121.223 -0.004 0.000 2.329 40 L HA 0.721 5.060 4.340 -0.000 0.000 0.279 40 L C -1.357 175.344 176.870 -0.282 0.000 1.014 40 L CA 0.082 54.893 54.840 -0.049 0.000 0.814 40 L CB 1.409 43.463 42.059 -0.009 0.000 1.257 40 L HN 0.455 nan 8.230 nan 0.000 0.424 41 F N 4.811 124.816 119.950 0.091 0.000 2.427 41 F HA 0.649 5.176 4.527 -0.001 0.000 0.348 41 F C -0.377 175.451 175.800 0.047 0.000 1.125 41 F CA -0.642 57.405 58.000 0.079 0.000 0.989 41 F CB 1.944 41.012 39.000 0.114 0.000 1.165 41 F HN 0.127 nan 8.300 nan 0.000 0.442 42 V N 2.997 123.031 119.914 0.201 0.000 2.577 42 V HA 0.894 5.014 4.120 -0.000 0.000 0.303 42 V C -0.548 175.609 176.094 0.106 0.000 1.042 42 V CA -0.852 61.520 62.300 0.121 0.000 0.872 42 V CB 1.515 33.373 31.823 0.058 0.000 0.998 42 V HN 0.863 nan 8.190 nan 0.000 0.423 43 A N 3.569 126.442 122.820 0.089 0.000 2.475 43 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 43 A C -0.460 177.155 177.584 0.053 0.000 1.059 43 A CA -0.787 51.289 52.037 0.065 0.000 0.710 43 A CB 1.350 20.387 19.000 0.061 0.000 1.288 43 A HN 0.947 nan 8.150 nan 0.000 0.408 44 E N 1.799 122.024 120.200 0.042 0.000 2.223 44 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 44 E C -0.752 175.874 176.600 0.045 0.000 1.046 44 E CA -0.563 55.859 56.400 0.036 0.000 0.857 44 E CB 0.791 30.508 29.700 0.029 0.000 1.055 44 E HN 0.404 nan 8.360 nan 0.000 0.409 45 N N 4.612 123.338 118.700 0.043 0.000 2.599 45 N HA 0.185 4.924 4.740 -0.000 0.000 0.283 45 N C -2.428 173.101 175.510 0.032 0.000 1.160 45 N CA -1.970 51.108 53.050 0.047 0.000 0.869 45 N CB 1.939 40.465 38.487 0.066 0.000 1.448 45 N HN 0.161 nan 8.380 nan 0.000 0.535 46 P HA -0.042 nan 4.420 nan 0.000 0.216 46 P C 0.392 177.694 177.300 0.003 0.000 1.153 46 P CA 0.808 63.914 63.100 0.010 0.000 0.844 46 P CB 0.251 31.954 31.700 0.005 0.000 0.787 47 S N -0.866 114.830 115.700 -0.006 0.000 2.579 47 S HA 0.060 4.530 4.470 -0.000 0.000 0.275 47 S C 1.248 175.844 174.600 -0.007 0.000 1.345 47 S CA -0.270 57.917 58.200 -0.022 0.000 1.031 47 S CB 0.313 63.477 63.200 -0.061 0.000 0.892 47 S HN -0.071 nan 8.310 nan 0.000 0.529 48 R N 1.657 122.151 120.500 -0.010 0.000 2.308 48 R HA 0.248 4.587 4.340 -0.000 0.000 0.202 48 R C 1.376 177.681 176.300 0.008 0.000 0.898 48 R CA 0.515 56.618 56.100 0.006 0.000 1.046 48 R CB -0.011 30.293 30.300 0.006 0.000 1.026 48 R HN 0.583 nan 8.270 nan 0.000 0.512 49 S N -0.091 115.600 115.700 -0.016 0.000 2.497 49 S HA 0.267 4.737 4.470 -0.000 0.000 0.218 49 S C 0.150 174.737 174.600 -0.022 0.000 1.023 49 S CA -0.127 58.064 58.200 -0.015 0.000 0.913 49 S CB 0.494 63.671 63.200 -0.038 0.000 0.800 49 S HN 0.138 nan 8.310 nan 0.000 0.505 50 L N 4.000 125.177 121.223 -0.076 0.000 2.262 50 L HA 0.392 4.731 4.340 -0.000 0.000 0.288 50 L C 0.272 177.212 176.870 0.117 0.000 1.035 50 L CA -0.630 54.136 54.840 -0.124 0.000 0.820 50 L CB 0.730 42.468 42.059 -0.535 0.000 1.204 50 L HN 0.263 nan 8.230 nan 0.000 0.424 51 Q N 3.290 123.267 119.800 0.295 0.000 2.340 51 Q HA 0.279 4.619 4.340 -0.000 0.000 0.249 51 Q C -0.511 175.770 176.000 0.469 0.000 0.957 51 Q CA -0.436 55.559 55.803 0.321 0.000 0.882 51 Q CB 1.922 30.828 28.738 0.280 0.000 1.235 51 Q HN 0.573 nan 8.270 nan 0.000 0.439 52 K N 1.652 122.225 120.400 0.288 0.000 2.440 52 K HA 0.374 4.693 4.320 -0.000 0.000 0.207 52 K C -0.257 176.329 176.600 -0.024 0.000 1.112 52 K CA 0.031 56.398 56.287 0.133 0.000 1.036 52 K CB 0.882 33.411 32.500 0.048 0.000 0.935 52 K HN 0.615 nan 8.250 nan 0.000 0.564 53 I N 0.716 121.329 120.570 0.070 0.000 2.499 53 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 53 I C -0.658 175.514 176.117 0.093 0.000 1.048 53 I CA -0.489 60.800 61.300 -0.018 0.000 1.062 53 I CB 2.224 40.223 38.000 -0.002 0.000 1.238 53 I HN -0.163 nan 8.210 nan 0.000 0.426 54 S N 3.342 119.028 115.700 -0.024 0.000 2.638 54 S HA 0.347 4.817 4.470 -0.000 0.000 0.274 54 S C -1.092 173.102 174.600 -0.677 0.000 1.157 54 S CA -0.738 57.296 58.200 -0.276 0.000 0.826 54 S CB 2.512 65.660 63.200 -0.087 0.000 1.139 54 S HN 0.683 nan 8.310 nan 0.000 0.474 55 E N 0.792 120.391 120.200 -1.002 0.000 2.301 55 E HA 0.421 4.770 4.350 -0.000 0.000 0.275 55 E C -0.205 176.239 176.600 -0.260 0.000 1.030 55 E CA -0.368 55.581 56.400 -0.752 0.000 0.852 55 E CB 0.537 29.816 29.700 -0.700 0.000 1.060 55 E HN 0.543 nan 8.360 nan 0.000 0.401 56 L N 3.250 124.434 121.223 -0.065 0.000 2.435 56 L HA 0.265 4.604 4.340 -0.000 0.000 0.195 56 L C 0.125 177.107 176.870 0.188 0.000 1.072 56 L CA 0.043 54.910 54.840 0.044 0.000 0.833 56 L CB 0.341 42.472 42.059 0.119 0.000 1.081 56 L HN 0.607 nan 8.230 nan 0.000 0.485 57 Y N -0.632 119.682 120.300 0.025 0.000 2.889 57 Y HA 0.167 4.717 4.550 -0.001 0.000 0.317 57 Y C 0.653 176.596 175.900 0.073 0.000 1.414 57 Y CA -1.063 57.067 58.100 0.049 0.000 1.091 57 Y CB 0.626 39.129 38.460 0.072 0.000 1.358 57 Y HN -0.069 nan 8.280 nan 0.000 0.487 58 D N 0.354 120.620 120.400 -0.222 0.000 2.177 58 D HA -0.193 4.447 4.640 -0.000 0.000 0.189 58 D C 0.830 177.176 176.300 0.078 0.000 1.002 58 D CA 1.957 55.911 54.000 -0.076 0.000 0.845 58 D CB 0.057 40.830 40.800 -0.046 0.000 0.960 58 D HN 0.404 nan 8.370 nan 0.000 0.447 59 R N -0.167 120.401 120.500 0.114 0.000 2.613 59 R HA 0.286 4.626 4.340 -0.000 0.000 0.361 59 R C -0.533 175.856 176.300 0.149 0.000 1.072 59 R CA -0.058 56.092 56.100 0.083 0.000 1.089 59 R CB 1.478 31.723 30.300 -0.092 0.000 1.343 59 R HN 0.000 nan 8.270 nan 0.000 0.571 60 V N 0.494 120.533 119.914 0.209 0.000 2.483 60 V HA 0.568 4.688 4.120 -0.000 0.000 0.297 60 V C 0.316 176.557 176.094 0.245 0.000 1.027 60 V CA -0.882 61.561 62.300 0.240 0.000 0.855 60 V CB 1.809 33.780 31.823 0.247 0.000 0.995 60 V HN 0.329 nan 8.190 nan 0.000 0.424 61 G N 2.796 111.784 108.800 0.313 0.000 2.489 61 G HA2 0.754 4.714 3.960 -0.000 0.000 0.327 61 G HA3 0.754 4.714 3.960 -0.000 0.000 0.327 61 G C -1.691 173.356 174.900 0.244 0.000 1.189 61 G CA -0.566 44.691 45.100 0.261 0.000 0.962 61 G HN 0.541 nan 8.290 nan 0.000 0.486 62 F N 0.690 120.527 119.950 -0.189 0.000 2.556 62 F HA 0.739 5.266 4.527 -0.001 0.000 0.314 62 F C -0.303 175.273 175.800 -0.373 0.000 1.106 62 F CA -0.780 57.117 58.000 -0.172 0.000 0.911 62 F CB 2.134 41.082 39.000 -0.087 0.000 1.190 62 F HN 0.751 nan 8.300 nan 0.000 0.448 63 A N 4.067 126.395 122.820 -0.820 0.000 2.449 63 A HA 0.981 5.300 4.320 -0.000 0.000 0.302 63 A C -1.712 175.288 177.584 -0.973 0.000 1.048 63 A CA -0.123 51.483 52.037 -0.718 0.000 0.708 63 A CB 1.365 20.194 19.000 -0.286 0.000 1.274 63 A HN 1.592 nan 8.150 nan 0.000 0.410 64 A N 0.315 122.593 122.820 -0.903 0.000 2.566 64 A HA 1.003 5.323 4.320 -0.000 0.000 0.292 64 A C -0.508 176.611 177.584 -0.775 0.000 1.112 64 A CA -0.065 51.418 52.037 -0.923 0.000 0.707 64 A CB 1.443 19.722 19.000 -1.203 0.000 1.302 64 A HN 2.568 nan 8.150 nan 0.000 0.409 65 A N -0.321 122.215 122.820 -0.473 0.000 2.449 65 A HA 1.001 5.321 4.320 -0.000 0.000 0.302 65 A C 0.213 177.817 177.584 0.032 0.000 1.048 65 A CA 0.241 52.166 52.037 -0.186 0.000 0.708 65 A CB 1.248 20.200 19.000 -0.080 0.000 1.274 65 A HN 2.846 nan 8.150 nan 0.000 0.410 66 G N 0.572 109.507 108.800 0.225 0.000 2.260 66 G HA2 0.213 4.172 3.960 -0.000 0.000 0.250 66 G HA3 0.213 4.172 3.960 -0.000 0.000 0.250 66 G C -0.717 174.373 174.900 0.316 0.000 1.340 66 G CA -0.399 44.848 45.100 0.245 0.000 1.056 66 G HN 0.851 nan 8.290 nan 0.000 0.471 67 K N 0.382 120.875 120.400 0.156 0.000 2.383 67 K HA 0.417 4.736 4.320 -0.000 0.000 0.286 67 K C 1.211 177.670 176.600 -0.236 0.000 1.051 67 K CA -0.278 56.011 56.287 0.003 0.000 0.974 67 K CB 0.224 32.670 32.500 -0.091 0.000 0.968 67 K HN 0.418 nan 8.250 nan 0.000 0.475 68 F N 5.219 124.862 119.950 -0.511 0.000 2.025 68 F HA -0.338 4.188 4.527 -0.000 0.000 0.297 68 F C 1.711 177.028 175.800 -0.805 0.000 1.132 68 F CA 2.674 60.032 58.000 -1.070 0.000 1.191 68 F CB -0.498 38.200 39.000 -0.504 0.000 0.963 68 F HN 0.863 nan 8.300 nan 0.000 0.481 69 N N -0.519 117.962 118.700 -0.365 0.000 2.184 69 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 69 N C 1.523 176.771 175.510 -0.437 0.000 1.011 69 N CA 1.901 54.739 53.050 -0.353 0.000 0.867 69 N CB -0.680 37.730 38.487 -0.128 0.000 0.993 69 N HN 0.549 nan 8.380 nan 0.000 0.433 70 E N -0.453 119.462 120.200 -0.476 0.000 2.112 70 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 70 E C 1.230 177.711 176.600 -0.198 0.000 0.979 70 E CA 1.103 57.197 56.400 -0.511 0.000 0.814 70 E CB -0.109 29.067 29.700 -0.874 0.000 0.762 70 E HN 0.743 nan 8.360 nan 0.000 0.460 71 F N -0.382 119.471 119.950 -0.160 0.000 2.754 71 F HA 0.250 4.776 4.527 -0.001 0.000 0.297 71 F C 1.403 177.150 175.800 -0.088 0.000 1.122 71 F CA 0.195 58.185 58.000 -0.017 0.000 1.400 71 F CB -0.285 38.740 39.000 0.042 0.000 1.117 71 F HN -0.162 nan 8.300 nan 0.000 0.587 72 D N 0.731 120.863 120.400 -0.447 0.000 2.123 72 D HA -0.194 4.445 4.640 -0.000 0.000 0.200 72 D C 2.081 178.277 176.300 -0.173 0.000 0.976 72 D CA 1.268 55.017 54.000 -0.418 0.000 0.831 72 D CB -0.330 39.924 40.800 -0.909 0.000 0.974 72 D HN 0.170 nan 8.370 nan 0.000 0.469 73 N N -0.159 118.458 118.700 -0.138 0.000 2.061 73 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 73 N C 1.591 177.141 175.510 0.067 0.000 1.030 73 N CA 0.836 53.882 53.050 -0.007 0.000 0.856 73 N CB -0.168 38.363 38.487 0.073 0.000 1.023 73 N HN 0.193 nan 8.380 nan 0.000 0.424 74 L N 1.419 122.730 121.223 0.146 0.000 2.217 74 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 74 L C 2.463 179.374 176.870 0.068 0.000 1.107 74 L CA 0.945 55.913 54.840 0.213 0.000 0.783 74 L CB -0.813 41.404 42.059 0.263 0.000 0.919 74 L HN 0.156 nan 8.230 nan 0.000 0.442 75 R N -0.506 119.888 120.500 -0.176 0.000 2.062 75 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 75 R C 2.370 178.521 176.300 -0.248 0.000 1.128 75 R CA 1.046 56.799 56.100 -0.579 0.000 0.960 75 R CB 0.038 30.021 30.300 -0.527 0.000 0.855 75 R HN 0.246 nan 8.270 nan 0.000 0.432 76 R N -0.701 119.725 120.500 -0.123 0.000 2.073 76 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 76 R C 2.346 178.630 176.300 -0.027 0.000 1.134 76 R CA 1.399 57.460 56.100 -0.065 0.000 0.952 76 R CB -0.555 29.719 30.300 -0.042 0.000 0.850 76 R HN 0.345 nan 8.270 nan 0.000 0.433 77 G N -0.102 108.700 108.800 0.004 0.000 2.448 77 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 77 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 77 G C 1.369 176.269 174.900 0.000 0.000 1.127 77 G CA 0.787 45.898 45.100 0.019 0.000 0.766 77 G HN 0.466 nan 8.290 nan 0.000 0.552 78 G N 0.550 109.339 108.800 -0.019 0.000 2.494 78 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 78 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 78 G C 1.666 176.570 174.900 0.007 0.000 1.140 78 G CA 0.263 45.312 45.100 -0.085 0.000 0.801 78 G HN 0.429 nan 8.290 nan 0.000 0.536 79 I N 0.225 120.787 120.570 -0.013 0.000 2.353 79 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 79 I C 2.949 179.086 176.117 0.034 0.000 1.119 79 I CA 0.936 62.245 61.300 0.015 0.000 1.417 79 I CB -0.078 37.910 38.000 -0.020 0.000 1.078 79 I HN 0.208 nan 8.210 nan 0.000 0.421 80 Q N -0.149 119.666 119.800 0.025 0.000 2.119 80 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 80 Q C 2.145 178.161 176.000 0.028 0.000 0.972 80 Q CA 1.721 57.536 55.803 0.019 0.000 0.847 80 Q CB -0.206 28.543 28.738 0.019 0.000 0.903 80 Q HN 0.472 nan 8.270 nan 0.000 0.433 81 F N 1.000 120.891 119.950 -0.098 0.000 2.146 81 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 81 F C 2.106 177.826 175.800 -0.134 0.000 1.096 81 F CA 1.291 59.220 58.000 -0.118 0.000 1.275 81 F CB -0.227 38.670 39.000 -0.172 0.000 1.008 81 F HN -0.010 nan 8.300 nan 0.000 0.480 82 A N -0.063 122.721 122.820 -0.060 0.000 1.898 82 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 82 A C 1.955 179.300 177.584 -0.398 0.000 1.181 82 A CA 1.851 53.701 52.037 -0.312 0.000 0.620 82 A CB -1.002 17.878 19.000 -0.199 0.000 0.819 82 A HN 0.417 nan 8.150 nan 0.000 0.442 83 D N -0.457 119.893 120.400 -0.083 0.000 2.097 83 D HA -0.093 4.546 4.640 -0.000 0.000 0.195 83 D C 2.040 178.328 176.300 -0.019 0.000 0.989 83 D CA 1.886 55.931 54.000 0.075 0.000 0.827 83 D CB -0.636 40.212 40.800 0.079 0.000 0.966 83 D HN 0.379 nan 8.370 nan 0.000 0.456 84 T N 0.944 115.432 114.554 -0.109 0.000 2.788 84 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 84 T C 1.888 176.506 174.700 -0.137 0.000 1.044 84 T CA 0.854 62.890 62.100 -0.107 0.000 1.139 84 T CB 0.093 68.873 68.868 -0.147 0.000 0.867 84 T HN 0.099 nan 8.240 nan 0.000 0.454 85 R N 0.585 120.902 120.500 -0.304 0.000 2.119 85 R HA 0.085 4.424 4.340 -0.000 0.000 0.222 85 R C 2.804 179.079 176.300 -0.041 0.000 1.088 85 R CA 1.090 57.064 56.100 -0.211 0.000 0.984 85 R CB -0.927 29.112 30.300 -0.435 0.000 0.884 85 R HN 0.463 nan 8.270 nan 0.000 0.447 86 G N -0.313 108.426 108.800 -0.101 0.000 2.448 86 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 86 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 86 G C 1.251 176.239 174.900 0.147 0.000 1.135 86 G CA 0.174 45.309 45.100 0.059 0.000 0.784 86 G HN 0.283 nan 8.290 nan 0.000 0.543 87 Y N 1.641 121.926 120.300 -0.026 0.000 2.269 87 Y HA 0.282 4.833 4.550 0.001 0.000 0.294 87 Y C 2.797 178.620 175.900 -0.127 0.000 1.120 87 Y CA 0.817 58.888 58.100 -0.048 0.000 1.159 87 Y CB -0.253 38.172 38.460 -0.058 0.000 1.024 87 Y HN 0.198 nan 8.280 nan 0.000 0.532 88 A N -1.252 121.439 122.820 -0.214 0.000 2.015 88 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 88 A C 0.726 177.842 177.584 -0.780 0.000 1.163 88 A CA 1.356 53.070 52.037 -0.538 0.000 0.646 88 A CB -0.602 18.031 19.000 -0.610 0.000 0.806 88 A HN 0.541 nan 8.150 nan 0.000 0.448 89 Y N -1.778 118.452 120.300 -0.116 0.000 2.518 89 Y HA 0.531 5.080 4.550 -0.001 0.000 0.150 89 Y C 0.004 175.859 175.900 -0.074 0.000 1.318 89 Y CA -0.531 57.514 58.100 -0.093 0.000 1.605 89 Y CB 0.052 38.465 38.460 -0.077 0.000 1.099 89 Y HN 0.156 nan 8.280 nan 0.000 0.380 90 D N -1.390 119.121 120.400 0.186 0.000 2.645 90 D HA 0.356 4.995 4.640 -0.000 0.000 0.228 90 D C 0.324 176.710 176.300 0.144 0.000 1.148 90 D CA -0.512 53.553 54.000 0.108 0.000 0.860 90 D CB 1.587 42.429 40.800 0.071 0.000 1.548 90 D HN 0.254 nan 8.370 nan 0.000 0.460 91 R N 0.951 121.562 120.500 0.184 0.000 2.133 91 R HA -0.169 4.171 4.340 -0.000 0.000 0.247 91 R C 1.439 177.913 176.300 0.290 0.000 1.151 91 R CA 1.085 57.382 56.100 0.328 0.000 0.971 91 R CB -0.109 30.356 30.300 0.275 0.000 0.866 91 R HN 0.242 nan 8.270 nan 0.000 0.447 92 R N 0.780 121.366 120.500 0.143 0.000 2.316 92 R HA -0.044 4.295 4.340 -0.000 0.000 0.202 92 R C 0.800 177.152 176.300 0.086 0.000 1.029 92 R CA 0.906 57.048 56.100 0.070 0.000 1.018 92 R CB 0.036 30.294 30.300 -0.071 0.000 0.888 92 R HN 0.229 nan 8.270 nan 0.000 0.471 93 D N -1.003 119.440 120.400 0.072 0.000 2.360 93 D HA 0.025 4.664 4.640 -0.000 0.000 0.210 93 D C -0.377 175.916 176.300 -0.012 0.000 1.047 93 D CA 0.251 54.252 54.000 0.002 0.000 0.854 93 D CB 0.594 41.358 40.800 -0.061 0.000 0.936 93 D HN -0.061 nan 8.370 nan 0.000 0.514 94 V N 2.031 121.954 119.914 0.016 0.000 2.488 94 V HA 0.189 4.309 4.120 -0.000 0.000 0.277 94 V C 0.756 176.884 176.094 0.057 0.000 1.046 94 V CA 0.042 62.303 62.300 -0.065 0.000 0.986 94 V CB 1.164 32.778 31.823 -0.350 0.000 0.989 94 V HN 0.142 nan 8.190 nan 0.000 0.475 95 T N 1.448 116.029 114.554 0.046 0.000 2.916 95 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 95 T C 1.163 175.906 174.700 0.073 0.000 1.055 95 T CA 0.003 62.151 62.100 0.081 0.000 1.009 95 T CB 1.899 70.805 68.868 0.064 0.000 1.118 95 T HN 0.609 nan 8.240 nan 0.000 0.497 96 G N 0.579 109.444 108.800 0.108 0.000 2.418 96 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.217 96 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.217 96 G C 1.432 176.294 174.900 -0.064 0.000 1.158 96 G CA 0.650 45.821 45.100 0.118 0.000 0.771 96 G HN 0.854 nan 8.290 nan 0.000 0.545 97 R N 0.204 120.652 120.500 -0.087 0.000 2.103 97 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 97 R C 2.647 178.788 176.300 -0.265 0.000 1.142 97 R CA 2.048 57.950 56.100 -0.330 0.000 0.960 97 R CB -0.297 29.944 30.300 -0.098 0.000 0.858 97 R HN 0.468 nan 8.270 nan 0.000 0.439 98 Q N -0.271 119.463 119.800 -0.109 0.000 2.119 98 Q HA -0.095 4.244 4.340 -0.000 0.000 0.201 98 Q C 2.119 178.014 176.000 -0.174 0.000 0.972 98 Q CA 0.882 56.643 55.803 -0.071 0.000 0.847 98 Q CB 0.051 28.841 28.738 0.088 0.000 0.903 98 Q HN 0.261 nan 8.270 nan 0.000 0.433 99 L N 0.228 121.371 121.223 -0.133 0.000 2.046 99 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 99 L C 2.316 179.017 176.870 -0.281 0.000 1.077 99 L CA 1.799 56.484 54.840 -0.258 0.000 0.747 99 L CB -1.535 40.499 42.059 -0.041 0.000 0.896 99 L HN 0.217 nan 8.230 nan 0.000 0.432 100 A N -0.088 122.623 122.820 -0.180 0.000 1.877 100 A HA -0.253 4.066 4.320 -0.000 0.000 0.216 100 A C 2.151 179.641 177.584 -0.157 0.000 1.186 100 A CA 1.860 53.818 52.037 -0.132 0.000 0.620 100 A CB -0.727 17.986 19.000 -0.479 0.000 0.822 100 A HN 0.457 nan 8.150 nan 0.000 0.443 101 N N 0.258 118.810 118.700 -0.247 0.000 2.205 101 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 101 N C 1.633 177.006 175.510 -0.228 0.000 1.015 101 N CA 1.747 54.676 53.050 -0.202 0.000 0.862 101 N CB -0.288 38.086 38.487 -0.189 0.000 0.986 101 N HN 0.235 nan 8.380 nan 0.000 0.429 102 V N 0.231 119.915 119.914 -0.383 0.000 2.379 102 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 102 V C 1.806 177.710 176.094 -0.317 0.000 1.044 102 V CA 1.151 63.144 62.300 -0.510 0.000 1.036 102 V CB -0.772 30.413 31.823 -1.063 0.000 0.664 102 V HN 0.199 nan 8.190 nan 0.000 0.453 103 Y N 0.953 121.133 120.300 -0.200 0.000 2.181 103 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 103 Y C 2.556 178.403 175.900 -0.088 0.000 1.146 103 Y CA 0.945 58.984 58.100 -0.101 0.000 1.164 103 Y CB -1.245 37.197 38.460 -0.031 0.000 0.982 103 Y HN 0.188 nan 8.280 nan 0.000 0.515 104 A N -0.254 122.600 122.820 0.056 0.000 1.873 104 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 104 A C 2.169 179.735 177.584 -0.029 0.000 1.193 104 A CA 2.188 54.220 52.037 -0.009 0.000 0.629 104 A CB -0.932 18.040 19.000 -0.045 0.000 0.826 104 A HN 0.432 nan 8.150 nan 0.000 0.447 105 Q N -0.852 118.914 119.800 -0.057 0.000 2.135 105 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 105 Q C 2.205 178.181 176.000 -0.040 0.000 0.981 105 Q CA 2.367 58.135 55.803 -0.058 0.000 0.856 105 Q CB -0.426 28.260 28.738 -0.087 0.000 0.902 105 Q HN 0.744 nan 8.270 nan 0.000 0.425 106 T N 0.122 114.656 114.554 -0.034 0.000 2.732 106 T HA -0.075 4.274 4.350 -0.000 0.000 0.261 106 T C 1.731 176.416 174.700 -0.025 0.000 1.040 106 T CA 1.047 63.131 62.100 -0.027 0.000 1.145 106 T CB -0.289 68.584 68.868 0.009 0.000 0.866 106 T HN 0.175 nan 8.240 nan 0.000 0.427 107 L N 0.911 122.142 121.223 0.012 0.000 2.046 107 L HA -0.004 4.335 4.340 -0.000 0.000 0.208 107 L C 3.038 179.940 176.870 0.054 0.000 1.077 107 L CA 1.298 56.152 54.840 0.023 0.000 0.747 107 L CB -1.049 41.043 42.059 0.056 0.000 0.896 107 L HN 0.390 nan 8.230 nan 0.000 0.432 108 G N -0.775 108.035 108.800 0.018 0.000 2.469 108 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 108 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 108 G C 1.576 176.529 174.900 0.087 0.000 1.150 108 G CA 1.507 46.625 45.100 0.031 0.000 0.763 108 G HN 0.304 nan 8.290 nan 0.000 0.561 109 T N 1.069 115.645 114.554 0.037 0.000 2.812 109 T HA 0.047 4.397 4.350 -0.000 0.000 0.264 109 T C 2.419 177.134 174.700 0.026 0.000 1.042 109 T CA 0.750 62.867 62.100 0.027 0.000 1.140 109 T CB -0.108 68.755 68.868 -0.008 0.000 0.870 109 T HN 0.247 nan 8.240 nan 0.000 0.445 110 I N 0.535 121.097 120.570 -0.013 0.000 2.163 110 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 110 I C 2.138 178.282 176.117 0.046 0.000 1.085 110 I CA 1.411 62.676 61.300 -0.058 0.000 1.347 110 I CB -0.436 37.410 38.000 -0.257 0.000 1.044 110 I HN 0.141 nan 8.210 nan 0.000 0.408 111 F N 1.739 121.689 119.950 -0.000 0.000 2.091 111 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 111 F C 2.534 178.359 175.800 0.041 0.000 1.103 111 F CA 2.271 60.307 58.000 0.060 0.000 1.228 111 F CB -0.487 38.562 39.000 0.082 0.000 0.984 111 F HN -0.028 nan 8.300 nan 0.000 0.477 112 T N -0.678 113.956 114.554 0.134 0.000 2.978 112 T HA -0.049 4.301 4.350 -0.000 0.000 0.262 112 T C 1.468 176.153 174.700 -0.025 0.000 1.063 112 T CA 1.303 63.428 62.100 0.042 0.000 1.140 112 T CB -0.015 68.915 68.868 0.104 0.000 0.886 112 T HN 0.244 nan 8.240 nan 0.000 0.470 113 E N 0.250 120.439 120.200 -0.019 0.000 2.465 113 E HA 0.206 4.556 4.350 -0.000 0.000 0.209 113 E C 0.738 177.318 176.600 -0.034 0.000 0.951 113 E CA 0.021 56.405 56.400 -0.026 0.000 0.997 113 E CB 0.305 29.997 29.700 -0.013 0.000 1.025 113 E HN 0.401 nan 8.360 nan 0.000 0.500 114 Q N 0.372 120.149 119.800 -0.038 0.000 2.354 114 Q HA 0.332 4.671 4.340 -0.000 0.000 0.244 114 Q C 1.018 176.996 176.000 -0.036 0.000 0.969 114 Q CA 0.141 55.931 55.803 -0.022 0.000 0.885 114 Q CB 1.654 30.393 28.738 0.001 0.000 1.241 114 Q HN 0.070 nan 8.270 nan 0.000 0.461 115 A N 3.455 126.264 122.820 -0.018 0.000 1.873 115 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 115 A C 0.857 178.415 177.584 -0.043 0.000 1.193 115 A CA 1.678 53.697 52.037 -0.030 0.000 0.629 115 A CB 0.025 19.017 19.000 -0.015 0.000 0.826 115 A HN 0.586 nan 8.150 nan 0.000 0.447 116 K N 0.180 120.572 120.400 -0.013 0.000 2.324 116 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 116 K C -2.979 173.646 176.600 0.042 0.000 0.932 116 K CA -2.474 53.806 56.287 -0.011 0.000 0.799 116 K CB 2.096 34.600 32.500 0.006 0.000 1.154 116 K HN 0.086 nan 8.250 nan 0.000 0.425 117 P HA 0.015 nan 4.420 nan 0.000 0.275 117 P C -0.935 176.557 177.300 0.319 0.000 1.266 117 P CA -0.279 62.910 63.100 0.148 0.000 0.793 117 P CB 0.385 32.155 31.700 0.117 0.000 1.074 118 Y N -0.057 120.335 120.300 0.152 0.000 2.336 118 Y HA 0.130 4.680 4.550 -0.000 0.000 0.335 118 Y C 1.092 177.058 175.900 0.110 0.000 1.046 118 Y CA -0.338 57.836 58.100 0.122 0.000 1.198 118 Y CB 0.109 38.654 38.460 0.143 0.000 1.182 118 Y HN 0.333 nan 8.280 nan 0.000 0.502 119 E N 3.602 123.855 120.200 0.088 0.000 1.972 119 E HA 0.336 4.686 4.350 -0.000 0.000 0.292 119 E C -0.767 175.894 176.600 0.101 0.000 1.193 119 E CA -0.289 56.134 56.400 0.039 0.000 1.228 119 E CB -0.013 29.679 29.700 -0.013 0.000 1.167 119 E HN 0.386 nan 8.360 nan 0.000 0.479 120 V N -1.475 118.551 119.914 0.187 0.000 3.147 120 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 120 V C -1.010 175.186 176.094 0.169 0.000 1.209 120 V CA -1.075 61.338 62.300 0.189 0.000 1.023 120 V CB 2.439 34.410 31.823 0.248 0.000 1.059 120 V HN 0.284 nan 8.190 nan 0.000 0.435 121 E N 1.569 121.807 120.200 0.062 0.000 2.290 121 E HA 0.773 5.122 4.350 -0.000 0.000 0.274 121 E C -1.729 174.797 176.600 -0.123 0.000 0.889 121 E CA -0.770 55.639 56.400 0.015 0.000 0.760 121 E CB 2.121 31.840 29.700 0.032 0.000 1.206 121 E HN 0.898 nan 8.360 nan 0.000 0.419 122 L N 1.119 122.249 121.223 -0.155 0.000 2.376 122 L HA 0.781 5.120 4.340 -0.000 0.000 0.258 122 L C -1.124 175.622 176.870 -0.206 0.000 1.013 122 L CA -1.044 53.611 54.840 -0.307 0.000 0.822 122 L CB 1.593 43.361 42.059 -0.486 0.000 1.388 122 L HN 0.548 nan 8.230 nan 0.000 0.413 123 C N 1.339 120.479 119.300 -0.266 0.000 2.369 123 C HA 0.880 5.339 4.460 -0.000 0.000 0.322 123 C C -0.498 174.516 174.990 0.041 0.000 1.258 123 C CA -0.337 58.651 59.018 -0.050 0.000 1.487 123 C CB 1.078 28.842 27.740 0.039 0.000 2.165 123 C HN 0.661 nan 8.230 nan 0.000 0.483 124 V N 5.917 125.958 119.914 0.212 0.000 2.384 124 V HA 0.770 4.890 4.120 -0.000 0.000 0.287 124 V C 0.473 176.791 176.094 0.374 0.000 1.020 124 V CA -0.051 62.446 62.300 0.329 0.000 0.850 124 V CB 1.286 33.320 31.823 0.351 0.000 0.987 124 V HN 1.122 nan 8.190 nan 0.000 0.436 125 A N 4.296 127.353 122.820 0.395 0.000 2.365 125 A HA 0.866 5.186 4.320 -0.000 0.000 0.318 125 A C -0.584 177.175 177.584 0.292 0.000 1.091 125 A CA -0.608 51.627 52.037 0.331 0.000 0.763 125 A CB 1.472 20.691 19.000 0.365 0.000 1.248 125 A HN 0.803 nan 8.150 nan 0.000 0.442 126 E N 1.485 121.805 120.200 0.200 0.000 2.241 126 E HA 0.533 4.883 4.350 -0.000 0.000 0.263 126 E C -0.862 175.779 176.600 0.069 0.000 0.882 126 E CA -0.666 55.824 56.400 0.151 0.000 0.769 126 E CB 1.774 31.570 29.700 0.160 0.000 1.185 126 E HN 0.742 nan 8.360 nan 0.000 0.415 127 V N 1.026 120.966 119.914 0.044 0.000 3.096 127 V HA 0.893 5.012 4.120 -0.000 0.000 0.319 127 V C 0.408 176.467 176.094 -0.058 0.000 1.082 127 V CA -0.533 61.761 62.300 -0.009 0.000 1.022 127 V CB 1.208 33.029 31.823 -0.004 0.000 1.103 127 V HN 0.771 nan 8.190 nan 0.000 0.455 128 A N 0.529 123.315 122.820 -0.055 0.000 2.346 128 A HA 0.419 4.738 4.320 -0.000 0.000 0.252 128 A C 0.321 177.861 177.584 -0.074 0.000 1.089 128 A CA -0.382 51.620 52.037 -0.058 0.000 0.797 128 A CB -0.305 18.687 19.000 -0.013 0.000 1.047 128 A HN 1.002 nan 8.150 nan 0.000 0.494 129 H N -0.717 118.394 119.070 0.069 0.000 2.615 129 H HA 0.076 4.632 4.556 0.001 0.000 0.363 129 H C -0.526 174.866 175.328 0.107 0.000 1.148 129 H CA 0.421 56.531 56.048 0.103 0.000 1.401 129 H CB 0.381 30.202 29.762 0.099 0.000 1.461 129 H HN 0.641 nan 8.280 nan 0.000 0.588 130 Y N 1.041 121.438 120.300 0.160 0.000 2.916 130 Y HA -0.070 4.479 4.550 -0.001 0.000 0.344 130 Y C 1.418 177.366 175.900 0.080 0.000 1.282 130 Y CA 1.783 59.938 58.100 0.093 0.000 1.604 130 Y CB -0.308 38.200 38.460 0.080 0.000 1.207 130 Y HN 0.973 nan 8.280 nan 0.000 0.561 131 G N 3.515 112.039 108.800 -0.460 0.000 2.299 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 131 G C 0.321 175.157 174.900 -0.107 0.000 1.027 131 G CA 0.211 45.136 45.100 -0.292 0.000 0.619 131 G HN 0.614 nan 8.290 nan 0.000 0.513 132 E N 0.674 120.860 120.200 -0.022 0.000 2.376 132 E HA 0.513 4.863 4.350 -0.000 0.000 0.254 132 E C 0.152 176.738 176.600 -0.023 0.000 1.213 132 E CA 0.417 56.822 56.400 0.009 0.000 0.945 132 E CB 0.465 30.209 29.700 0.072 0.000 1.057 132 E HN 0.480 nan 8.360 nan 0.000 0.479 133 T N -0.872 113.675 114.554 -0.012 0.000 3.038 133 T HA 0.427 4.776 4.350 -0.000 0.000 0.344 133 T C -0.634 174.059 174.700 -0.012 0.000 1.054 133 T CA -0.969 61.116 62.100 -0.024 0.000 1.092 133 T CB 0.526 69.377 68.868 -0.027 0.000 1.031 133 T HN 0.366 nan 8.240 nan 0.000 0.482 134 K N 2.513 122.905 120.400 -0.014 0.000 2.422 134 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 134 K C -0.428 176.155 176.600 -0.028 0.000 0.933 134 K CA -0.948 55.333 56.287 -0.010 0.000 0.798 134 K CB 1.800 34.305 32.500 0.009 0.000 1.238 134 K HN 0.510 nan 8.250 nan 0.000 0.428 135 R N 3.510 123.990 120.500 -0.033 0.000 2.489 135 R HA 0.132 4.471 4.340 -0.000 0.000 0.287 135 R C -2.200 174.063 176.300 -0.061 0.000 1.053 135 R CA -1.467 54.603 56.100 -0.050 0.000 1.036 135 R CB -0.189 30.075 30.300 -0.061 0.000 0.966 135 R HN 0.419 nan 8.270 nan 0.000 0.432 136 P HA -0.080 nan 4.420 nan 0.000 0.270 136 P C -0.740 176.502 177.300 -0.097 0.000 1.221 136 P CA 0.311 63.370 63.100 -0.069 0.000 0.788 136 P CB 0.555 32.209 31.700 -0.077 0.000 0.904 137 E N 0.417 120.567 120.200 -0.082 0.000 2.266 137 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 137 E C -1.010 175.468 176.600 -0.204 0.000 0.879 137 E CA -0.609 55.682 56.400 -0.183 0.000 0.762 137 E CB 1.360 31.006 29.700 -0.091 0.000 1.199 137 E HN 0.249 nan 8.360 nan 0.000 0.422 138 L N 2.663 123.644 121.223 -0.403 0.000 2.408 138 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 138 L C -1.363 175.236 176.870 -0.451 0.000 0.986 138 L CA -0.855 53.831 54.840 -0.258 0.000 0.820 138 L CB 1.179 43.124 42.059 -0.191 0.000 1.303 138 L HN 0.521 nan 8.230 nan 0.000 0.411 139 Y N 1.078 121.382 120.300 0.006 0.000 2.477 139 Y HA 0.623 5.173 4.550 -0.001 0.000 0.347 139 Y C -0.347 175.546 175.900 -0.011 0.000 0.981 139 Y CA -0.730 57.367 58.100 -0.005 0.000 1.033 139 Y CB 2.361 40.835 38.460 0.023 0.000 1.245 139 Y HN 0.450 nan 8.280 nan 0.000 0.455 140 R N 2.719 123.290 120.500 0.119 0.000 2.562 140 R HA 0.785 5.125 4.340 -0.000 0.000 0.298 140 R C -2.087 174.235 176.300 0.036 0.000 0.961 140 R CA -0.706 55.419 56.100 0.041 0.000 0.881 140 R CB 0.895 31.189 30.300 -0.009 0.000 1.159 140 R HN 0.685 nan 8.270 nan 0.000 0.450 141 I N 3.337 123.909 120.570 0.002 0.000 2.418 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 141 I C 0.464 176.551 176.117 -0.050 0.000 1.008 141 I CA -0.433 60.857 61.300 -0.017 0.000 1.104 141 I CB 1.987 39.993 38.000 0.010 0.000 1.264 141 I HN 0.696 nan 8.210 nan 0.000 0.438 142 T N 1.823 116.314 114.554 -0.105 0.000 2.816 142 T HA 0.235 4.585 4.350 -0.000 0.000 0.282 142 T C 1.304 175.901 174.700 -0.172 0.000 0.993 142 T CA -0.137 61.863 62.100 -0.166 0.000 0.994 142 T CB 0.516 69.177 68.868 -0.344 0.000 1.025 142 T HN 0.594 nan 8.240 nan 0.000 0.529 143 Y N -0.337 119.955 120.300 -0.014 0.000 2.333 143 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 143 Y C 2.050 177.904 175.900 -0.078 0.000 1.144 143 Y CA 1.378 59.506 58.100 0.047 0.000 1.228 143 Y CB -1.046 37.493 38.460 0.131 0.000 0.985 143 Y HN 0.701 nan 8.280 nan 0.000 0.542 144 D N 0.453 120.223 120.400 -1.049 0.000 2.178 144 D HA -0.048 4.591 4.640 -0.000 0.000 0.201 144 D C 2.050 178.029 176.300 -0.534 0.000 0.980 144 D CA 2.433 55.785 54.000 -1.080 0.000 0.842 144 D CB -0.507 39.672 40.800 -1.036 0.000 0.948 144 D HN 0.633 nan 8.370 nan 0.000 0.472 145 G N -1.282 107.319 108.800 -0.331 0.000 2.184 145 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 145 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 145 G C 0.299 175.105 174.900 -0.155 0.000 0.995 145 G CA 0.251 45.250 45.100 -0.167 0.000 0.651 145 G HN 0.355 nan 8.290 nan 0.000 0.511 146 S N 0.105 115.677 115.700 -0.214 0.000 2.576 146 S HA 0.609 5.079 4.470 -0.000 0.000 0.276 146 S C 0.203 174.743 174.600 -0.101 0.000 1.339 146 S CA 0.293 58.400 58.200 -0.156 0.000 1.039 146 S CB 1.783 64.871 63.200 -0.186 0.000 0.902 146 S HN 0.827 nan 8.310 nan 0.000 0.516 147 I N 1.320 121.856 120.570 -0.056 0.000 2.608 147 I HA 0.739 4.909 4.170 -0.000 0.000 0.295 147 I C -0.840 175.289 176.117 0.020 0.000 1.049 147 I CA -0.811 60.486 61.300 -0.005 0.000 1.063 147 I CB 1.478 39.485 38.000 0.011 0.000 1.248 147 I HN 0.677 nan 8.210 nan 0.000 0.424 148 A N 4.901 127.750 122.820 0.048 0.000 2.371 148 A HA 0.467 4.787 4.320 -0.000 0.000 0.311 148 A C -1.373 176.228 177.584 0.027 0.000 1.068 148 A CA -0.559 51.489 52.037 0.018 0.000 0.744 148 A CB 1.319 20.298 19.000 -0.035 0.000 1.239 148 A HN 0.685 nan 8.150 nan 0.000 0.435 149 D N 2.044 122.422 120.400 -0.037 0.000 2.441 149 D HA 0.261 4.900 4.640 -0.000 0.000 0.221 149 D C -0.536 175.613 176.300 -0.251 0.000 1.156 149 D CA 0.104 53.992 54.000 -0.187 0.000 0.896 149 D CB 0.553 41.287 40.800 -0.109 0.000 1.028 149 D HN 0.344 nan 8.370 nan 0.000 0.509 150 E N 3.707 123.717 120.200 -0.316 0.000 2.200 150 E HA 0.216 4.565 4.350 -0.000 0.000 0.283 150 E C -1.602 174.764 176.600 -0.390 0.000 1.015 150 E CA -2.015 54.189 56.400 -0.327 0.000 0.819 150 E CB 1.508 31.020 29.700 -0.314 0.000 1.081 150 E HN 0.293 nan 8.360 nan 0.000 0.397 151 P HA -0.026 nan 4.420 nan 0.000 0.218 151 P C 0.383 177.192 177.300 -0.819 0.000 1.152 151 P CA 1.310 64.058 63.100 -0.587 0.000 0.826 151 P CB 0.360 31.724 31.700 -0.561 0.000 0.790 152 H N -3.429 115.375 119.070 -0.443 0.000 2.824 152 H HA 0.325 4.881 4.556 -0.000 0.000 0.238 152 H C 0.262 175.380 175.328 -0.349 0.000 0.931 152 H CA -0.036 55.742 56.048 -0.449 0.000 1.090 152 H CB 0.399 29.669 29.762 -0.819 0.000 1.433 152 H HN 0.082 nan 8.280 nan 0.000 0.437 153 F N -1.639 118.174 119.950 -0.228 0.000 2.713 153 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 153 F C -1.842 173.884 175.800 -0.122 0.000 1.141 153 F CA -1.521 56.378 58.000 -0.168 0.000 0.939 153 F CB 1.110 40.003 39.000 -0.178 0.000 1.325 153 F HN -0.278 nan 8.300 nan 0.000 0.453 154 V N 1.822 121.806 119.914 0.118 0.000 2.841 154 V HA 0.785 4.904 4.120 -0.000 0.000 0.310 154 V C -1.159 175.024 176.094 0.148 0.000 1.090 154 V CA -0.823 61.514 62.300 0.060 0.000 0.930 154 V CB 2.143 33.965 31.823 -0.002 0.000 1.014 154 V HN 0.825 nan 8.190 nan 0.000 0.425 155 V N 5.295 125.282 119.914 0.122 0.000 2.638 155 V HA 0.699 4.818 4.120 -0.000 0.000 0.306 155 V C -0.471 175.653 176.094 0.050 0.000 1.052 155 V CA -0.403 61.955 62.300 0.096 0.000 0.885 155 V CB 1.832 33.723 31.823 0.113 0.000 0.999 155 V HN 0.923 nan 8.190 nan 0.000 0.424 156 M N 2.542 122.160 119.600 0.029 0.000 2.520 156 M HA 0.844 5.323 4.480 -0.000 0.000 0.283 156 M C -0.031 176.273 176.300 0.007 0.000 1.237 156 M CA -0.342 54.964 55.300 0.010 0.000 0.885 156 M CB 2.548 35.133 32.600 -0.025 0.000 1.727 156 M HN 1.012 nan 8.290 nan 0.000 0.468 157 G N 0.498 109.308 108.800 0.016 0.000 2.785 157 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 157 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 157 G C 0.070 174.987 174.900 0.028 0.000 1.155 157 G CA -0.173 44.940 45.100 0.022 0.000 0.760 157 G HN 1.755 nan 8.290 nan 0.000 0.624 158 G N 0.391 109.211 108.800 0.032 0.000 2.614 158 G HA2 0.232 4.192 3.960 -0.000 0.000 0.303 158 G HA3 0.232 4.192 3.960 -0.000 0.000 0.303 158 G C 0.808 175.725 174.900 0.028 0.000 1.270 158 G CA 1.526 46.644 45.100 0.029 0.000 0.988 158 G HN 2.775 nan 8.290 nan 0.000 0.551 159 T N -2.044 112.524 114.554 0.024 0.000 2.738 159 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 159 T C 1.379 176.092 174.700 0.023 0.000 0.962 159 T CA 0.744 62.858 62.100 0.023 0.000 0.972 159 T CB 1.242 70.121 68.868 0.018 0.000 0.928 159 T HN 1.476 nan 8.240 nan 0.000 0.474 160 T N 0.859 115.430 114.554 0.028 0.000 2.901 160 T HA 0.005 4.355 4.350 -0.000 0.000 0.252 160 T C 1.517 176.235 174.700 0.030 0.000 1.035 160 T CA 0.312 62.431 62.100 0.031 0.000 1.142 160 T CB -0.380 68.512 68.868 0.040 0.000 0.869 160 T HN 0.471 nan 8.240 nan 0.000 0.442 161 E N 2.817 123.034 120.200 0.029 0.000 2.149 161 E HA -0.133 4.217 4.350 -0.000 0.000 0.215 161 E C -0.293 176.318 176.600 0.019 0.000 1.055 161 E CA 2.310 58.726 56.400 0.027 0.000 0.870 161 E CB -1.748 27.966 29.700 0.023 0.000 0.764 161 E HN 0.497 nan 8.360 nan 0.000 0.463 162 P HA -0.159 nan 4.420 nan 0.000 0.214 162 P C 1.606 178.900 177.300 -0.010 0.000 1.163 162 P CA 1.534 64.635 63.100 0.001 0.000 0.883 162 P CB -0.145 31.556 31.700 0.001 0.000 0.788 163 I N -0.055 120.510 120.570 -0.009 0.000 2.163 163 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 163 I C 2.698 178.786 176.117 -0.048 0.000 1.085 163 I CA 1.694 62.978 61.300 -0.026 0.000 1.347 163 I CB -1.254 36.741 38.000 -0.009 0.000 1.044 163 I HN -0.082 nan 8.210 nan 0.000 0.408 164 A N 1.546 124.367 122.820 0.002 0.000 1.865 164 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 164 A C 2.162 179.749 177.584 0.005 0.000 1.191 164 A CA 2.085 54.151 52.037 0.049 0.000 0.623 164 A CB -0.769 18.296 19.000 0.109 0.000 0.826 164 A HN 0.448 nan 8.150 nan 0.000 0.444 165 N N 0.391 119.096 118.700 0.007 0.000 2.058 165 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 165 N C 2.017 177.502 175.510 -0.042 0.000 1.037 165 N CA 1.633 54.684 53.050 0.000 0.000 0.848 165 N CB -0.732 37.759 38.487 0.007 0.000 1.021 165 N HN 0.455 nan 8.380 nan 0.000 0.422 166 A N 1.491 124.276 122.820 -0.058 0.000 1.927 166 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 166 A C 2.249 179.762 177.584 -0.118 0.000 1.185 166 A CA 1.234 53.229 52.037 -0.070 0.000 0.639 166 A CB -0.790 18.173 19.000 -0.063 0.000 0.820 166 A HN 0.191 nan 8.150 nan 0.000 0.451 167 L N -0.185 120.911 121.223 -0.212 0.000 2.046 167 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 167 L C 2.371 179.034 176.870 -0.345 0.000 1.077 167 L CA 2.507 57.110 54.840 -0.395 0.000 0.747 167 L CB -0.651 40.928 42.059 -0.799 0.000 0.896 167 L HN 0.553 nan 8.230 nan 0.000 0.432 168 K N -0.934 119.340 120.400 -0.211 0.000 2.057 168 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 168 K C 1.886 178.495 176.600 0.015 0.000 1.049 168 K CA 1.400 57.687 56.287 0.001 0.000 0.931 168 K CB 0.034 32.583 32.500 0.081 0.000 0.714 168 K HN 0.218 nan 8.250 nan 0.000 0.440 169 E N 0.362 120.551 120.200 -0.018 0.000 2.106 169 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 169 E C 1.948 178.540 176.600 -0.014 0.000 0.984 169 E CA 1.628 58.022 56.400 -0.011 0.000 0.806 169 E CB -0.052 29.637 29.700 -0.019 0.000 0.750 169 E HN 0.479 nan 8.360 nan 0.000 0.458 170 S N -0.807 114.874 115.700 -0.031 0.000 2.540 170 S HA 0.016 4.486 4.470 -0.000 0.000 0.218 170 S C 0.640 175.225 174.600 -0.025 0.000 0.977 170 S CA -0.573 57.605 58.200 -0.037 0.000 0.918 170 S CB -0.404 62.763 63.200 -0.055 0.000 0.806 170 S HN 0.174 nan 8.310 nan 0.000 0.496 171 Y N 3.101 123.330 120.300 -0.119 0.000 2.620 171 Y HA 0.426 4.976 4.550 -0.001 0.000 0.330 171 Y C 0.037 175.908 175.900 -0.048 0.000 1.186 171 Y CA -0.406 57.642 58.100 -0.088 0.000 1.467 171 Y CB 0.148 38.573 38.460 -0.059 0.000 1.262 171 Y HN 0.334 nan 8.280 nan 0.000 0.550 172 A N 5.820 128.122 122.820 -0.864 0.000 2.356 172 A HA 0.434 4.753 4.320 -0.000 0.000 0.310 172 A C -0.848 176.249 177.584 -0.812 0.000 1.075 172 A CA -0.919 50.738 52.037 -0.634 0.000 0.746 172 A CB 0.852 19.666 19.000 -0.309 0.000 1.221 172 A HN 0.796 nan 8.150 nan 0.000 0.443 173 E N 1.944 121.878 120.200 -0.443 0.000 2.384 173 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 173 E C -0.101 176.440 176.600 -0.097 0.000 1.012 173 E CA 0.394 56.691 56.400 -0.172 0.000 0.901 173 E CB 0.058 29.761 29.700 0.004 0.000 0.967 173 E HN 0.584 nan 8.360 nan 0.000 0.435 174 N N 1.397 120.090 118.700 -0.011 0.000 2.740 174 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 174 N C -1.172 174.352 175.510 0.024 0.000 1.062 174 N CA 0.921 53.984 53.050 0.021 0.000 0.704 174 N CB -1.753 36.740 38.487 0.009 0.000 0.968 174 N HN 0.550 nan 8.380 nan 0.000 0.547 175 A N -0.182 122.643 122.820 0.009 0.000 2.386 175 A HA 0.552 4.872 4.320 -0.000 0.000 0.248 175 A C 1.048 178.668 177.584 0.060 0.000 1.082 175 A CA 0.256 52.283 52.037 -0.015 0.000 0.789 175 A CB 0.358 19.303 19.000 -0.091 0.000 1.025 175 A HN 0.639 nan 8.150 nan 0.000 0.490 176 S N 0.991 116.686 115.700 -0.008 0.000 2.608 176 S HA 0.199 4.668 4.470 -0.000 0.000 0.261 176 S C 1.084 175.587 174.600 -0.162 0.000 1.314 176 S CA 0.091 58.282 58.200 -0.015 0.000 0.992 176 S CB 0.409 63.592 63.200 -0.028 0.000 0.935 176 S HN 1.159 nan 8.310 nan 0.000 0.564 177 L N 2.032 123.125 121.223 -0.217 0.000 2.017 177 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 177 L C 2.554 179.265 176.870 -0.266 0.000 1.073 177 L CA 2.639 57.225 54.840 -0.423 0.000 0.745 177 L CB -1.712 40.185 42.059 -0.269 0.000 0.894 177 L HN 1.002 nan 8.230 nan 0.000 0.432 178 T N -1.074 113.389 114.554 -0.151 0.000 2.708 178 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 178 T C 1.515 176.152 174.700 -0.105 0.000 1.037 178 T CA 1.357 63.392 62.100 -0.109 0.000 1.146 178 T CB -0.531 68.295 68.868 -0.070 0.000 0.865 178 T HN 0.398 nan 8.240 nan 0.000 0.435 179 D N 1.957 122.296 120.400 -0.101 0.000 2.117 179 D HA -0.029 4.610 4.640 -0.000 0.000 0.197 179 D C 2.481 178.719 176.300 -0.104 0.000 0.987 179 D CA 1.325 55.271 54.000 -0.090 0.000 0.829 179 D CB -0.504 40.248 40.800 -0.081 0.000 0.961 179 D HN 0.459 nan 8.370 nan 0.000 0.460 180 A N 1.355 124.092 122.820 -0.139 0.000 1.902 180 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 180 A C 2.144 179.658 177.584 -0.116 0.000 1.181 180 A CA 1.021 52.980 52.037 -0.131 0.000 0.623 180 A CB -0.658 18.225 19.000 -0.194 0.000 0.818 180 A HN 0.228 nan 8.150 nan 0.000 0.443 181 L N 0.149 121.288 121.223 -0.141 0.000 2.046 181 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 181 L C 2.273 179.101 176.870 -0.069 0.000 1.077 181 L CA 1.955 56.735 54.840 -0.101 0.000 0.747 181 L CB -1.047 40.951 42.059 -0.102 0.000 0.896 181 L HN 0.385 nan 8.230 nan 0.000 0.432 182 R N -0.370 120.088 120.500 -0.069 0.000 2.081 182 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 182 R C 2.283 178.551 176.300 -0.052 0.000 1.131 182 R CA 1.915 57.983 56.100 -0.054 0.000 0.960 182 R CB -0.498 29.771 30.300 -0.052 0.000 0.856 182 R HN 0.446 nan 8.270 nan 0.000 0.436 183 I N 0.614 121.148 120.570 -0.060 0.000 2.226 183 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 183 I C 2.654 178.736 176.117 -0.058 0.000 1.100 183 I CA 1.303 62.567 61.300 -0.059 0.000 1.374 183 I CB -0.564 37.399 38.000 -0.062 0.000 1.057 183 I HN 0.166 nan 8.210 nan 0.000 0.413 184 A N 0.877 123.666 122.820 -0.052 0.000 1.902 184 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 184 A C 2.449 180.011 177.584 -0.036 0.000 1.181 184 A CA 1.871 53.882 52.037 -0.044 0.000 0.623 184 A CB -0.969 18.013 19.000 -0.029 0.000 0.818 184 A HN 0.257 nan 8.150 nan 0.000 0.443 185 V N -0.031 119.864 119.914 -0.033 0.000 2.343 185 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 185 V C 3.026 179.104 176.094 -0.027 0.000 1.051 185 V CA 1.893 64.178 62.300 -0.024 0.000 1.036 185 V CB -1.499 30.310 31.823 -0.023 0.000 0.654 185 V HN 0.608 nan 8.190 nan 0.000 0.451 186 A N 0.363 123.162 122.820 -0.034 0.000 1.883 186 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 186 A C 2.453 180.014 177.584 -0.038 0.000 1.186 186 A CA 2.410 54.426 52.037 -0.035 0.000 0.624 186 A CB -0.927 18.049 19.000 -0.040 0.000 0.822 186 A HN 0.604 nan 8.150 nan 0.000 0.444 187 A N -0.442 122.348 122.820 -0.051 0.000 1.933 187 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 187 A C 2.175 179.736 177.584 -0.038 0.000 1.175 187 A CA 1.463 53.464 52.037 -0.059 0.000 0.628 187 A CB -0.564 18.378 19.000 -0.096 0.000 0.814 187 A HN 0.480 nan 8.150 nan 0.000 0.444 188 L N -0.238 120.968 121.223 -0.028 0.000 2.046 188 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 188 L C 2.935 179.800 176.870 -0.009 0.000 1.077 188 L CA 1.870 56.702 54.840 -0.013 0.000 0.747 188 L CB -0.642 41.414 42.059 -0.004 0.000 0.896 188 L HN 0.577 nan 8.230 nan 0.000 0.432 189 R N 0.539 121.032 120.500 -0.012 0.000 2.096 189 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 189 R C 2.276 178.571 176.300 -0.009 0.000 1.127 189 R CA 1.269 57.364 56.100 -0.009 0.000 0.968 189 R CB -0.809 29.484 30.300 -0.011 0.000 0.861 189 R HN 0.230 nan 8.270 nan 0.000 0.440 190 A N 1.689 124.501 122.820 -0.014 0.000 1.902 190 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 190 A C 2.567 180.146 177.584 -0.007 0.000 1.181 190 A CA 1.624 53.653 52.037 -0.013 0.000 0.623 190 A CB -1.234 17.755 19.000 -0.019 0.000 0.818 190 A HN 0.543 nan 8.150 nan 0.000 0.443 191 G N -0.663 108.133 108.800 -0.007 0.000 2.422 191 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.218 191 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.218 191 G C 1.268 176.170 174.900 0.004 0.000 1.146 191 G CA 1.065 46.165 45.100 -0.000 0.000 0.769 191 G HN 0.607 nan 8.290 nan 0.000 0.547 204 G N -1.507 107.294 108.800 0.001 0.000 2.663 204 G HA2 0.439 4.398 3.960 -0.000 0.000 0.299 204 G HA3 0.439 4.398 3.960 -0.000 0.000 0.299 204 G C 0.522 175.424 174.900 0.004 0.000 1.372 204 G CA 0.178 45.279 45.100 0.001 0.000 0.781 204 G HN -0.244 nan 8.290 nan 0.000 0.491 205 V N 0.498 120.414 119.914 0.003 0.000 2.511 205 V HA -0.200 3.919 4.120 -0.000 0.000 0.257 205 V C 2.728 178.828 176.094 0.010 0.000 1.088 205 V CA 2.955 65.259 62.300 0.006 0.000 1.098 205 V CB -0.615 31.209 31.823 0.003 0.000 0.674 205 V HN 0.965 nan 8.190 nan 0.000 0.470 206 A N -0.712 122.113 122.820 0.008 0.000 2.387 206 A HA 0.273 4.593 4.320 -0.000 0.000 0.234 206 A C 1.695 179.285 177.584 0.011 0.000 1.253 206 A CA 0.736 52.779 52.037 0.009 0.000 0.894 206 A CB 0.045 19.048 19.000 0.006 0.000 0.963 206 A HN 0.646 nan 8.150 nan 0.000 0.508 207 S N -1.830 113.878 115.700 0.013 0.000 2.847 207 S HA 0.498 4.967 4.470 -0.000 0.000 0.254 207 S C -0.402 174.211 174.600 0.022 0.000 1.039 207 S CA -0.250 57.959 58.200 0.015 0.000 1.113 207 S CB -0.088 63.119 63.200 0.011 0.000 1.092 207 S HN 0.095 nan 8.310 nan 0.000 0.620 208 L N 1.969 123.206 121.223 0.023 0.000 2.342 208 L HA 0.644 4.983 4.340 -0.000 0.000 0.271 208 L C -0.490 176.405 176.870 0.041 0.000 1.008 208 L CA -0.514 54.344 54.840 0.030 0.000 0.818 208 L CB 1.845 43.918 42.059 0.023 0.000 1.296 208 L HN 0.332 nan 8.230 nan 0.000 0.427 209 E N 1.907 122.140 120.200 0.055 0.000 2.216 209 E HA 0.627 4.976 4.350 -0.000 0.000 0.260 209 E C -1.865 174.784 176.600 0.083 0.000 0.880 209 E CA -0.388 56.055 56.400 0.072 0.000 0.765 209 E CB 1.689 31.442 29.700 0.089 0.000 1.174 209 E HN 0.376 nan 8.360 nan 0.000 0.417 210 V N 2.349 122.306 119.914 0.072 0.000 2.735 210 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 210 V C -0.565 175.561 176.094 0.054 0.000 1.061 210 V CA -0.460 61.885 62.300 0.075 0.000 0.913 210 V CB 1.684 33.529 31.823 0.038 0.000 1.005 210 V HN 0.823 nan 8.190 nan 0.000 0.428 211 A N 3.128 125.997 122.820 0.082 0.000 2.601 211 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 211 A C -1.289 176.341 177.584 0.077 0.000 1.075 211 A CA -0.298 51.711 52.037 -0.046 0.000 0.671 211 A CB 2.040 20.927 19.000 -0.189 0.000 1.277 211 A HN 1.725 nan 8.150 nan 0.000 0.417 212 V N -1.792 118.091 119.914 -0.052 0.000 3.114 212 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 212 V C -0.962 175.201 176.094 0.116 0.000 1.168 212 V CA -0.849 61.524 62.300 0.122 0.000 1.015 212 V CB 1.774 33.681 31.823 0.141 0.000 1.050 212 V HN 0.855 nan 8.190 nan 0.000 0.433 213 L N 2.265 123.621 121.223 0.221 0.000 2.280 213 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 213 L C -1.001 175.943 176.870 0.123 0.000 1.023 213 L CA -0.099 54.875 54.840 0.224 0.000 0.819 213 L CB 1.485 43.703 42.059 0.266 0.000 1.212 213 L HN 0.825 nan 8.230 nan 0.000 0.420 214 D N 2.413 122.878 120.400 0.107 0.000 2.303 214 D HA 0.365 5.004 4.640 -0.000 0.000 0.236 214 D C 0.679 177.020 176.300 0.068 0.000 1.068 214 D CA -0.349 53.696 54.000 0.075 0.000 0.830 214 D CB 2.254 43.113 40.800 0.098 0.000 1.109 214 D HN 0.546 nan 8.370 nan 0.000 0.496 215 A N 4.301 127.127 122.820 0.010 0.000 2.019 215 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 215 A C 1.885 179.514 177.584 0.075 0.000 1.164 215 A CA 1.316 53.364 52.037 0.017 0.000 0.644 215 A CB -0.511 18.455 19.000 -0.057 0.000 0.805 215 A HN 0.645 nan 8.150 nan 0.000 0.449 216 N N 0.022 118.772 118.700 0.083 0.000 2.223 216 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 216 N C 0.799 176.517 175.510 0.346 0.000 1.016 216 N CA 0.526 53.670 53.050 0.156 0.000 0.863 216 N CB -0.321 38.235 38.487 0.115 0.000 0.983 216 N HN 0.199 nan 8.380 nan 0.000 0.429 217 R N 0.905 121.546 120.500 0.235 0.000 2.623 217 R HA 0.013 4.352 4.340 -0.000 0.000 0.271 217 R C -1.405 175.019 176.300 0.207 0.000 1.043 217 R CA -1.037 55.169 56.100 0.177 0.000 1.083 217 R CB 0.079 30.449 30.300 0.117 0.000 0.974 217 R HN 0.281 nan 8.270 nan 0.000 0.436 218 P HA -0.129 nan 4.420 nan 0.000 0.216 218 P C 0.760 178.026 177.300 -0.056 0.000 1.153 218 P CA 1.511 64.382 63.100 -0.381 0.000 0.848 218 P CB 0.448 31.899 31.700 -0.415 0.000 0.787 219 R N -1.198 119.302 120.500 0.000 0.000 3.007 219 R HA 0.225 4.564 4.340 -0.000 0.000 0.162 219 R C 0.530 176.867 176.300 0.063 0.000 1.083 219 R CA -0.153 55.975 56.100 0.045 0.000 1.093 219 R CB 0.464 30.766 30.300 0.004 0.000 1.305 219 R HN -0.133 nan 8.270 nan 0.000 0.511 220 R N 1.290 121.819 120.500 0.048 0.000 2.272 220 R HA 0.278 4.618 4.340 -0.000 0.000 0.334 220 R C 0.530 176.906 176.300 0.127 0.000 1.117 220 R CA 0.249 56.396 56.100 0.079 0.000 0.966 220 R CB 1.442 31.785 30.300 0.072 0.000 1.049 220 R HN 0.381 nan 8.270 nan 0.000 0.477 221 A N 4.580 127.492 122.820 0.152 0.000 1.933 221 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 221 A C 0.681 178.388 177.584 0.205 0.000 1.175 221 A CA 0.567 52.703 52.037 0.164 0.000 0.628 221 A CB -0.221 18.873 19.000 0.157 0.000 0.814 221 A HN 0.659 nan 8.150 nan 0.000 0.444 222 F N 1.166 121.182 119.950 0.109 0.000 2.608 222 F HA 0.331 4.858 4.527 -0.001 0.000 0.380 222 F C 0.586 176.449 175.800 0.104 0.000 1.083 222 F CA 0.571 58.646 58.000 0.125 0.000 1.266 222 F CB 0.357 39.423 39.000 0.109 0.000 1.076 222 F HN 0.175 nan 8.300 nan 0.000 0.574 223 R N 5.326 125.482 120.500 -0.573 0.000 2.535 223 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 223 R C -1.217 174.773 176.300 -0.517 0.000 1.090 223 R CA -1.021 54.859 56.100 -0.367 0.000 0.930 223 R CB 1.831 32.059 30.300 -0.121 0.000 1.223 223 R HN 0.594 nan 8.270 nan 0.000 0.441 224 R N 2.617 122.940 120.500 -0.295 0.000 2.254 224 R HA 0.389 4.729 4.340 -0.000 0.000 0.318 224 R C -0.188 176.069 176.300 -0.071 0.000 1.031 224 R CA -0.390 55.611 56.100 -0.166 0.000 0.905 224 R CB 0.902 31.197 30.300 -0.009 0.000 1.050 224 R HN 0.455 nan 8.270 nan 0.000 0.456 225 I N 2.592 123.131 120.570 -0.052 0.000 2.297 225 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 225 I C 0.581 176.696 176.117 -0.003 0.000 1.033 225 I CA -0.042 61.244 61.300 -0.023 0.000 1.253 225 I CB 1.371 39.357 38.000 -0.024 0.000 1.396 225 I HN 0.505 nan 8.210 nan 0.000 0.476 226 T N 3.490 118.045 114.554 0.003 0.000 2.916 226 T HA 0.664 5.013 4.350 -0.000 0.000 0.292 226 T C 0.830 175.535 174.700 0.009 0.000 1.055 226 T CA 0.407 62.514 62.100 0.012 0.000 1.009 226 T CB 1.639 70.519 68.868 0.021 0.000 1.118 226 T HN 0.903 nan 8.240 nan 0.000 0.497 227 G N 2.764 111.570 108.800 0.011 0.000 2.699 227 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.347 227 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.347 227 G C 1.431 176.334 174.900 0.004 0.000 1.225 227 G CA 1.527 46.632 45.100 0.008 0.000 0.973 227 G HN 1.397 nan 8.290 nan 0.000 0.551 228 S N 0.904 116.607 115.700 0.004 0.000 2.368 228 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 228 S C 2.780 177.380 174.600 -0.000 0.000 1.030 228 S CA 2.480 60.681 58.200 0.002 0.000 0.999 228 S CB -0.726 62.476 63.200 0.003 0.000 0.844 228 S HN 1.601 nan 8.310 nan 0.000 0.459 229 A N 1.684 124.504 122.820 -0.000 0.000 1.902 229 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 229 A C 2.158 179.737 177.584 -0.007 0.000 1.181 229 A CA 1.407 53.442 52.037 -0.003 0.000 0.623 229 A CB -0.727 18.271 19.000 -0.002 0.000 0.818 229 A HN 0.401 nan 8.150 nan 0.000 0.443 230 L N -0.431 120.789 121.223 -0.006 0.000 2.017 230 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 230 L C 2.440 179.304 176.870 -0.010 0.000 1.073 230 L CA 2.746 57.580 54.840 -0.009 0.000 0.745 230 L CB -0.874 41.183 42.059 -0.003 0.000 0.894 230 L HN 0.465 nan 8.230 nan 0.000 0.432 231 Q N -0.171 119.625 119.800 -0.007 0.000 2.096 231 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 231 Q C 2.145 178.138 176.000 -0.011 0.000 0.982 231 Q CA 2.165 57.963 55.803 -0.007 0.000 0.850 231 Q CB -0.481 28.254 28.738 -0.004 0.000 0.901 231 Q HN 0.622 nan 8.270 nan 0.000 0.422 232 A N -0.025 122.789 122.820 -0.010 0.000 1.933 232 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 232 A C 2.080 179.654 177.584 -0.018 0.000 1.175 232 A CA 1.397 53.426 52.037 -0.012 0.000 0.628 232 A CB -0.740 18.254 19.000 -0.010 0.000 0.814 232 A HN 0.459 nan 8.150 nan 0.000 0.444 233 L N -1.022 120.188 121.223 -0.022 0.000 2.083 233 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 233 L C 2.547 179.396 176.870 -0.035 0.000 1.083 233 L CA 1.174 55.994 54.840 -0.032 0.000 0.752 233 L CB -0.576 41.459 42.059 -0.040 0.000 0.899 233 L HN 0.488 nan 8.230 nan 0.000 0.433 234 L N -0.904 120.302 121.223 -0.029 0.000 2.046 234 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 234 L C 0.615 177.470 176.870 -0.026 0.000 1.077 234 L CA 1.536 56.359 54.840 -0.028 0.000 0.747 234 L CB 0.209 42.255 42.059 -0.021 0.000 0.896 234 L HN -0.018 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.901 119.914 -0.021 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 235 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556