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 2wep_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LREIVSNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 2.697 125.529 122.820 0.021 0.000 2.366 2 A HA 0.782 5.099 4.320 -0.005 0.000 0.272 2 A C 0.113 177.719 177.584 0.037 0.000 1.135 2 A CA -0.198 51.850 52.037 0.019 0.000 0.804 2 A CB 0.370 19.376 19.000 0.010 0.000 1.064 2 A HN 0.735 nan 8.150 nan 0.000 0.499 3 S N 1.632 117.347 115.700 0.025 0.000 2.564 3 S HA 0.229 4.696 4.470 -0.005 0.000 0.278 3 S C 0.092 174.690 174.600 -0.003 0.000 1.333 3 S CA -0.216 58.005 58.200 0.036 0.000 1.048 3 S CB 0.488 63.693 63.200 0.009 0.000 0.900 3 S HN 0.735 nan 8.310 nan 0.000 0.505 4 E N 1.023 121.233 120.200 0.015 0.000 2.202 4 E HA 0.417 4.764 4.350 -0.005 0.000 0.272 4 E C -0.790 175.622 176.600 -0.314 0.000 0.951 4 E CA -0.583 55.722 56.400 -0.158 0.000 0.813 4 E CB 1.523 31.155 29.700 -0.113 0.000 1.151 4 E HN 0.395 nan 8.360 nan 0.000 0.398 5 T N 2.371 116.569 114.554 -0.594 0.000 2.823 5 T HA 0.537 4.884 4.350 -0.005 0.000 0.279 5 T C -0.985 173.109 174.700 -1.010 0.000 0.998 5 T CA -0.534 61.214 62.100 -0.586 0.000 0.994 5 T CB 0.339 68.998 68.868 -0.348 0.000 0.960 5 T HN 0.209 nan 8.240 nan 0.000 0.448 6 F N 1.149 120.686 119.950 -0.689 0.000 2.563 6 F HA 0.450 4.974 4.527 -0.005 0.000 0.316 6 F C 0.387 175.729 175.800 -0.763 0.000 1.076 6 F CA -1.283 56.240 58.000 -0.795 0.000 0.921 6 F CB 1.461 39.757 39.000 -1.174 0.000 1.209 6 F HN 0.298 nan 8.300 nan 0.000 0.462 7 E N 1.857 121.924 120.200 -0.222 0.000 2.283 7 E HA 0.233 4.580 4.350 -0.005 0.000 0.278 7 E C -0.805 175.829 176.600 0.056 0.000 1.027 7 E CA -0.415 55.943 56.400 -0.071 0.000 0.843 7 E CB 0.928 30.636 29.700 0.013 0.000 1.062 7 E HN 0.360 nan 8.360 nan 0.000 0.401 8 F N 1.395 121.497 119.950 0.253 0.000 2.506 8 F HA -0.028 4.496 4.527 -0.005 0.000 0.351 8 F C 1.685 177.589 175.800 0.173 0.000 1.136 8 F CA 0.202 58.389 58.000 0.311 0.000 1.298 8 F CB 0.551 39.703 39.000 0.253 0.000 1.145 8 F HN 0.159 nan 8.300 nan 0.000 0.593 9 Q N 2.267 122.282 119.800 0.359 0.000 2.315 9 Q HA 0.011 4.348 4.340 -0.005 0.000 0.289 9 Q C 0.992 177.089 176.000 0.161 0.000 1.044 9 Q CA 0.334 56.259 55.803 0.204 0.000 0.920 9 Q CB 1.248 30.083 28.738 0.162 0.000 1.214 9 Q HN 0.941 nan 8.270 nan 0.000 0.392 10 A N 4.943 127.824 122.820 0.101 0.000 1.903 10 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 10 A C 1.650 179.245 177.584 0.018 0.000 1.191 10 A CA 2.232 54.305 52.037 0.059 0.000 0.638 10 A CB -0.371 18.652 19.000 0.038 0.000 0.823 10 A HN 0.922 nan 8.150 nan 0.000 0.451 11 E N -0.681 119.524 120.200 0.009 0.000 2.268 11 E HA -0.074 4.273 4.350 -0.005 0.000 0.195 11 E C 1.758 178.310 176.600 -0.081 0.000 0.995 11 E CA 0.885 57.268 56.400 -0.028 0.000 0.836 11 E CB -0.213 29.479 29.700 -0.013 0.000 0.763 11 E HN 0.749 nan 8.360 nan 0.000 0.491 12 I N 0.561 121.079 120.570 -0.086 0.000 2.277 12 I HA -0.210 3.957 4.170 -0.005 0.000 0.243 12 I C 2.228 178.142 176.117 -0.338 0.000 1.094 12 I CA 0.998 62.144 61.300 -0.257 0.000 1.393 12 I CB -0.301 37.598 38.000 -0.168 0.000 1.078 12 I HN 0.068 nan 8.210 nan 0.000 0.417 13 T N 0.303 114.727 114.554 -0.217 0.000 2.699 13 T HA -0.292 4.055 4.350 -0.005 0.000 0.268 13 T C 1.859 176.444 174.700 -0.191 0.000 1.036 13 T CA 1.591 63.553 62.100 -0.229 0.000 1.147 13 T CB -0.350 68.485 68.868 -0.056 0.000 0.862 13 T HN 0.385 nan 8.240 nan 0.000 0.446 14 Q N 0.032 119.754 119.800 -0.130 0.000 2.030 14 Q HA -0.074 4.263 4.340 -0.005 0.000 0.204 14 Q C 2.378 178.301 176.000 -0.128 0.000 0.986 14 Q CA 1.296 57.034 55.803 -0.108 0.000 0.843 14 Q CB -0.403 28.288 28.738 -0.079 0.000 0.904 14 Q HN 0.345 nan 8.270 nan 0.000 0.420 15 L N 0.318 121.453 121.223 -0.146 0.000 2.012 15 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 15 L C 2.068 178.861 176.870 -0.129 0.000 1.073 15 L CA 1.841 56.611 54.840 -0.117 0.000 0.748 15 L CB -0.311 41.673 42.059 -0.125 0.000 0.891 15 L HN 0.280 nan 8.230 nan 0.000 0.431 16 M N -1.000 118.456 119.600 -0.240 0.000 2.213 16 M HA -0.149 4.329 4.480 -0.005 0.000 0.263 16 M C 2.048 178.204 176.300 -0.240 0.000 1.062 16 M CA 1.812 56.937 55.300 -0.292 0.000 1.105 16 M CB -0.438 31.825 32.600 -0.560 0.000 1.385 16 M HN 0.590 nan 8.290 nan 0.000 0.417 17 S N -0.368 115.221 115.700 -0.186 0.000 2.524 17 S HA 0.111 4.578 4.470 -0.005 0.000 0.216 17 S C 1.714 176.268 174.600 -0.076 0.000 0.987 17 S CA -0.131 57.994 58.200 -0.125 0.000 0.909 17 S CB -0.397 62.736 63.200 -0.112 0.000 0.781 17 S HN 0.437 nan 8.310 nan 0.000 0.521 18 L N 0.675 121.852 121.223 -0.075 0.000 2.191 18 L HA 0.011 4.348 4.340 -0.005 0.000 0.212 18 L C 1.994 178.849 176.870 -0.025 0.000 1.103 18 L CA 1.389 56.194 54.840 -0.059 0.000 0.769 18 L CB -0.312 41.699 42.059 -0.081 0.000 0.908 18 L HN 0.419 nan 8.230 nan 0.000 0.438 19 I N -1.120 119.450 120.570 0.000 0.000 2.556 19 I HA -0.223 3.944 4.170 -0.005 0.000 0.251 19 I C 2.261 178.412 176.117 0.056 0.000 1.105 19 I CA 0.620 61.951 61.300 0.052 0.000 1.436 19 I CB 0.100 38.173 38.000 0.123 0.000 1.139 19 I HN 0.066 nan 8.210 nan 0.000 0.438 20 I N 1.104 121.687 120.570 0.022 0.000 2.614 20 I HA -0.157 4.010 4.170 -0.005 0.000 0.258 20 I C 0.325 176.461 176.117 0.032 0.000 1.189 20 I CA 1.153 62.478 61.300 0.043 0.000 1.462 20 I CB -0.058 37.938 38.000 -0.007 0.000 1.092 20 I HN 0.298 nan 8.210 nan 0.000 0.442 21 N N 1.791 120.498 118.700 0.012 0.000 2.908 21 N HA 0.178 4.915 4.740 -0.005 0.000 0.316 21 N C -0.901 174.623 175.510 0.023 0.000 1.619 21 N CA 0.079 53.137 53.050 0.013 0.000 1.045 21 N CB 0.837 39.319 38.487 -0.008 0.000 1.357 21 N HN 0.089 nan 8.380 nan 0.000 0.501 22 T N -1.889 112.695 114.554 0.051 0.000 2.856 22 T HA 0.265 4.612 4.350 -0.005 0.000 0.283 22 T C 1.782 176.543 174.700 0.102 0.000 1.008 22 T CA -0.665 61.482 62.100 0.078 0.000 0.997 22 T CB 2.461 71.393 68.868 0.107 0.000 0.992 22 T HN -0.191 nan 8.240 nan 0.000 0.454 23 V N 0.909 120.882 119.914 0.098 0.000 2.252 23 V HA -0.148 3.970 4.120 -0.005 0.000 0.249 23 V C 1.355 177.536 176.094 0.145 0.000 1.056 23 V CA 1.369 63.726 62.300 0.096 0.000 1.022 23 V CB -1.172 30.697 31.823 0.076 0.000 0.641 23 V HN 0.929 nan 8.190 nan 0.000 0.445 24 Y N 1.506 121.829 120.300 0.039 0.000 3.354 24 Y HA -0.339 4.208 4.550 -0.005 0.000 0.376 24 Y C 1.745 177.681 175.900 0.061 0.000 1.135 24 Y CA 0.577 58.706 58.100 0.050 0.000 1.500 24 Y CB 0.484 38.980 38.460 0.059 0.000 1.023 24 Y HN 0.300 nan 8.280 nan 0.000 0.613 25 S N 1.579 116.820 115.700 -0.766 0.000 2.371 25 S HA -0.074 4.393 4.470 -0.005 0.000 0.221 25 S C 0.943 175.270 174.600 -0.454 0.000 1.036 25 S CA 0.707 58.610 58.200 -0.495 0.000 0.965 25 S CB -0.132 62.829 63.200 -0.399 0.000 0.845 25 S HN 0.693 nan 8.310 nan 0.000 0.475 26 N N 1.672 119.842 118.700 -0.884 0.000 3.209 26 N HA 0.299 5.036 4.740 -0.005 0.000 0.309 26 N C 0.506 176.177 175.510 0.268 0.000 1.384 26 N CA -0.147 52.795 53.050 -0.181 0.000 1.173 26 N CB -0.148 38.301 38.487 -0.062 0.000 1.460 26 N HN 0.354 nan 8.380 nan 0.000 0.534 27 K N -0.070 120.481 120.400 0.252 0.000 2.283 27 K HA -0.146 4.171 4.320 -0.005 0.000 0.202 27 K C 1.423 178.226 176.600 0.338 0.000 1.048 27 K CA 0.898 57.388 56.287 0.338 0.000 0.948 27 K CB 0.174 32.833 32.500 0.265 0.000 0.742 27 K HN 0.580 nan 8.250 nan 0.000 0.458 28 E N 1.701 122.102 120.200 0.335 0.000 2.333 28 E HA -0.228 4.120 4.350 -0.005 0.000 0.200 28 E C 1.700 178.288 176.600 -0.021 0.000 1.010 28 E CA 1.251 57.797 56.400 0.242 0.000 0.841 28 E CB -0.729 29.168 29.700 0.328 0.000 0.757 28 E HN 0.571 nan 8.360 nan 0.000 0.508 29 I N -0.445 120.137 120.570 0.020 0.000 2.700 29 I HA -0.144 4.024 4.170 -0.005 0.000 0.261 29 I C 2.364 178.380 176.117 -0.168 0.000 1.219 29 I CA 0.803 62.012 61.300 -0.151 0.000 1.463 29 I CB -0.853 37.112 38.000 -0.058 0.000 1.092 29 I HN 0.121 nan 8.210 nan 0.000 0.452 30 F N 1.356 121.216 119.950 -0.149 0.000 2.202 30 F HA -0.144 4.380 4.527 -0.005 0.000 0.301 30 F C 1.909 177.598 175.800 -0.185 0.000 1.082 30 F CA 1.266 59.157 58.000 -0.183 0.000 1.313 30 F CB -0.777 38.087 39.000 -0.228 0.000 1.024 30 F HN 0.141 nan 8.300 nan 0.000 0.495 31 L N 1.716 122.072 121.223 -1.444 0.000 2.179 31 L HA 0.056 4.393 4.340 -0.005 0.000 0.208 31 L C 2.791 179.388 176.870 -0.454 0.000 1.096 31 L CA 1.774 55.966 54.840 -1.079 0.000 0.779 31 L CB -0.871 40.510 42.059 -1.131 0.000 0.922 31 L HN 0.328 nan 8.230 nan 0.000 0.443 32 R N -0.858 119.435 120.500 -0.345 0.000 2.096 32 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 32 R C 1.760 177.978 176.300 -0.138 0.000 1.127 32 R CA 1.429 57.424 56.100 -0.175 0.000 0.968 32 R CB -0.528 29.689 30.300 -0.137 0.000 0.861 32 R HN 0.262 nan 8.270 nan 0.000 0.440 33 E N 1.108 121.215 120.200 -0.156 0.000 2.077 33 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 33 E C 2.100 178.645 176.600 -0.091 0.000 0.989 33 E CA 1.464 57.800 56.400 -0.107 0.000 0.800 33 E CB -0.256 29.383 29.700 -0.102 0.000 0.746 33 E HN 0.489 nan 8.360 nan 0.000 0.452 34 I N 0.445 120.944 120.570 -0.118 0.000 2.179 34 I HA -0.251 3.916 4.170 -0.005 0.000 0.242 34 I C 2.435 178.509 176.117 -0.072 0.000 1.088 34 I CA 0.783 62.032 61.300 -0.085 0.000 1.357 34 I CB -0.286 37.660 38.000 -0.091 0.000 1.051 34 I HN -0.068 nan 8.210 nan 0.000 0.409 35 V N -0.065 119.799 119.914 -0.084 0.000 2.343 35 V HA -0.312 3.805 4.120 -0.005 0.000 0.247 35 V C 2.617 178.695 176.094 -0.026 0.000 1.051 35 V CA 2.235 64.506 62.300 -0.049 0.000 1.036 35 V CB -0.670 31.129 31.823 -0.040 0.000 0.654 35 V HN 0.515 nan 8.190 nan 0.000 0.451 36 S N 0.318 116.001 115.700 -0.030 0.000 2.359 36 S HA -0.278 4.189 4.470 -0.005 0.000 0.224 36 S C 1.807 176.392 174.600 -0.025 0.000 1.035 36 S CA 2.390 60.582 58.200 -0.013 0.000 1.018 36 S CB -0.680 62.508 63.200 -0.019 0.000 0.876 36 S HN 0.755 nan 8.310 nan 0.000 0.448 37 N N 0.892 119.568 118.700 -0.041 0.000 2.120 37 N HA -0.046 4.691 4.740 -0.005 0.000 0.188 37 N C 2.068 177.532 175.510 -0.076 0.000 1.024 37 N CA 1.051 54.069 53.050 -0.054 0.000 0.852 37 N CB -0.350 38.113 38.487 -0.040 0.000 1.003 37 N HN 0.535 nan 8.380 nan 0.000 0.424 38 A N 0.480 123.253 122.820 -0.079 0.000 1.858 38 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 38 A C 2.283 179.773 177.584 -0.155 0.000 1.190 38 A CA 1.753 53.718 52.037 -0.121 0.000 0.617 38 A CB -1.001 17.935 19.000 -0.107 0.000 0.827 38 A HN 0.278 nan 8.150 nan 0.000 0.443 39 S N -0.217 115.437 115.700 -0.077 0.000 2.370 39 S HA -0.216 4.251 4.470 -0.005 0.000 0.226 39 S C 1.645 176.240 174.600 -0.009 0.000 1.033 39 S CA 1.866 60.064 58.200 -0.003 0.000 1.011 39 S CB -0.603 62.697 63.200 0.167 0.000 0.852 39 S HN 0.566 nan 8.310 nan 0.000 0.457 40 D N 1.251 121.635 120.400 -0.026 0.000 2.144 40 D HA -0.000 4.637 4.640 -0.005 0.000 0.199 40 D C 2.167 178.422 176.300 -0.074 0.000 0.984 40 D CA 1.311 55.290 54.000 -0.035 0.000 0.834 40 D CB -0.607 40.164 40.800 -0.048 0.000 0.955 40 D HN 0.522 nan 8.370 nan 0.000 0.465 41 A N 0.294 123.042 122.820 -0.119 0.000 1.968 41 A HA -0.036 4.281 4.320 -0.005 0.000 0.217 41 A C 2.333 179.815 177.584 -0.170 0.000 1.169 41 A CA 0.591 52.544 52.037 -0.139 0.000 0.638 41 A CB -0.547 18.360 19.000 -0.156 0.000 0.812 41 A HN 0.173 nan 8.150 nan 0.000 0.446 42 L N -0.567 120.495 121.223 -0.268 0.000 2.072 42 L HA -0.149 4.189 4.340 -0.005 0.000 0.205 42 L C 2.045 178.831 176.870 -0.140 0.000 1.079 42 L CA 1.157 55.761 54.840 -0.394 0.000 0.752 42 L CB -0.532 40.917 42.059 -1.017 0.000 0.906 42 L HN 0.255 nan 8.230 nan 0.000 0.436 43 D N 0.465 120.864 120.400 -0.002 0.000 2.106 43 D HA -0.208 4.429 4.640 -0.005 0.000 0.191 43 D C 2.171 178.525 176.300 0.089 0.000 0.997 43 D CA 1.361 55.436 54.000 0.125 0.000 0.834 43 D CB -0.086 40.776 40.800 0.102 0.000 0.956 43 D HN 0.256 nan 8.370 nan 0.000 0.448 44 K N -0.081 120.331 120.400 0.019 0.000 2.032 44 K HA -0.138 4.179 4.320 -0.005 0.000 0.209 44 K C 2.189 178.822 176.600 0.055 0.000 1.048 44 K CA 0.589 56.891 56.287 0.024 0.000 0.927 44 K CB -0.229 32.250 32.500 -0.035 0.000 0.712 44 K HN 0.063 nan 8.250 nan 0.000 0.441 45 I N 1.428 122.000 120.570 0.004 0.000 2.286 45 I HA -0.233 3.934 4.170 -0.005 0.000 0.248 45 I C 2.363 178.500 176.117 0.034 0.000 1.115 45 I CA 1.344 62.646 61.300 0.002 0.000 1.392 45 I CB -0.142 37.830 38.000 -0.048 0.000 1.065 45 I HN 0.039 nan 8.210 nan 0.000 0.418 46 R N -1.217 119.318 120.500 0.059 0.000 2.062 46 R HA -0.223 4.114 4.340 -0.005 0.000 0.229 46 R C 2.480 178.829 176.300 0.082 0.000 1.128 46 R CA 1.703 57.850 56.100 0.078 0.000 0.960 46 R CB -0.611 29.767 30.300 0.131 0.000 0.855 46 R HN 0.431 nan 8.270 nan 0.000 0.432 47 Y N 1.411 121.719 120.300 0.014 0.000 2.128 47 Y HA -0.300 4.247 4.550 -0.005 0.000 0.284 47 Y C 2.291 178.190 175.900 -0.002 0.000 1.154 47 Y CA 2.192 60.295 58.100 0.006 0.000 1.149 47 Y CB -0.067 38.394 38.460 0.002 0.000 0.976 47 Y HN -0.017 nan 8.280 nan 0.000 0.505 48 K N -0.012 120.506 120.400 0.197 0.000 2.103 48 K HA -0.199 4.118 4.320 -0.005 0.000 0.207 48 K C 2.138 178.736 176.600 -0.005 0.000 1.048 48 K CA 1.749 58.095 56.287 0.098 0.000 0.930 48 K CB -0.373 32.173 32.500 0.077 0.000 0.716 48 K HN 0.486 nan 8.250 nan 0.000 0.444 49 S N 0.551 116.243 115.700 -0.013 0.000 2.481 49 S HA -0.063 4.404 4.470 -0.005 0.000 0.231 49 S C 1.904 176.465 174.600 -0.065 0.000 0.996 49 S CA 0.527 58.709 58.200 -0.029 0.000 0.942 49 S CB -0.431 62.762 63.200 -0.012 0.000 0.768 49 S HN 0.306 nan 8.310 nan 0.000 0.520 50 L N 0.965 122.109 121.223 -0.131 0.000 2.079 50 L HA -0.055 4.282 4.340 -0.005 0.000 0.210 50 L C 2.241 179.037 176.870 -0.123 0.000 1.081 50 L CA 1.372 56.112 54.840 -0.166 0.000 0.752 50 L CB -0.452 41.418 42.059 -0.315 0.000 0.896 50 L HN 0.354 nan 8.230 nan 0.000 0.433 51 S N -2.565 113.070 115.700 -0.108 0.000 2.559 51 S HA 0.078 4.545 4.470 -0.005 0.000 0.226 51 S C 0.005 174.582 174.600 -0.039 0.000 1.000 51 S CA -0.155 58.004 58.200 -0.068 0.000 0.948 51 S CB 0.374 63.535 63.200 -0.063 0.000 0.870 51 S HN 0.255 nan 8.310 nan 0.000 0.497 52 D N 0.780 121.159 120.400 -0.035 0.000 2.823 52 D HA 0.269 4.906 4.640 -0.005 0.000 0.255 52 D C -2.473 173.817 176.300 -0.017 0.000 1.257 52 D CA -1.491 52.498 54.000 -0.019 0.000 0.803 52 D CB 1.034 41.828 40.800 -0.010 0.000 1.384 52 D HN -0.101 nan 8.370 nan 0.000 0.541 53 P HA -0.109 nan 4.420 nan 0.000 0.218 53 P C 1.297 178.594 177.300 -0.006 0.000 1.148 53 P CA 0.881 63.973 63.100 -0.014 0.000 0.822 53 P CB 0.418 32.111 31.700 -0.013 0.000 0.784 54 K N -0.240 120.158 120.400 -0.004 0.000 2.360 54 K HA -0.139 4.178 4.320 -0.005 0.000 0.201 54 K C 2.032 178.633 176.600 0.001 0.000 1.046 54 K CA 0.796 57.083 56.287 -0.000 0.000 0.945 54 K CB -0.164 32.336 32.500 0.000 0.000 0.750 54 K HN 0.067 nan 8.250 nan 0.000 0.464 55 Q N 0.123 119.923 119.800 -0.001 0.000 2.226 55 Q HA -0.144 4.193 4.340 -0.005 0.000 0.204 55 Q C 1.785 177.784 176.000 -0.001 0.000 0.975 55 Q CA 1.007 56.810 55.803 -0.001 0.000 0.866 55 Q CB 0.048 28.784 28.738 -0.002 0.000 0.915 55 Q HN 0.426 nan 8.270 nan 0.000 0.440 56 L N 0.286 121.510 121.223 0.001 0.000 2.418 56 L HA -0.062 4.275 4.340 -0.005 0.000 0.218 56 L C 1.771 178.647 176.870 0.012 0.000 1.125 56 L CA 0.438 55.281 54.840 0.005 0.000 0.835 56 L CB -0.140 41.925 42.059 0.010 0.000 0.953 56 L HN 0.182 nan 8.230 nan 0.000 0.454 57 E N -0.183 120.023 120.200 0.011 0.000 2.347 57 E HA -0.133 4.214 4.350 -0.005 0.000 0.196 57 E C 1.896 178.507 176.600 0.018 0.000 1.008 57 E CA 1.431 57.840 56.400 0.015 0.000 0.852 57 E CB 0.022 29.729 29.700 0.012 0.000 0.783 57 E HN 0.552 nan 8.360 nan 0.000 0.505 58 T N -0.849 113.714 114.554 0.015 0.000 3.035 58 T HA -0.099 4.248 4.350 -0.005 0.000 0.268 58 T C 0.812 175.529 174.700 0.028 0.000 1.109 58 T CA 0.789 62.900 62.100 0.018 0.000 1.119 58 T CB 0.133 69.009 68.868 0.012 0.000 0.900 58 T HN -0.033 nan 8.240 nan 0.000 0.503 59 E N 0.815 121.034 120.200 0.031 0.000 2.721 59 E HA 0.285 4.632 4.350 -0.005 0.000 0.392 59 E C -2.697 173.939 176.600 0.060 0.000 1.068 59 E CA -1.465 54.968 56.400 0.056 0.000 0.744 59 E CB 0.834 30.566 29.700 0.053 0.000 1.593 59 E HN -0.033 nan 8.360 nan 0.000 0.382 60 P HA 0.001 nan 4.420 nan 0.000 0.222 60 P C -0.401 176.953 177.300 0.091 0.000 1.147 60 P CA 0.697 63.833 63.100 0.060 0.000 0.790 60 P CB 0.232 31.962 31.700 0.050 0.000 0.780 61 D N 0.243 120.731 120.400 0.147 0.000 2.277 61 D HA 0.201 4.838 4.640 -0.005 0.000 0.249 61 D C 0.174 176.634 176.300 0.266 0.000 1.134 61 D CA -0.012 54.125 54.000 0.228 0.000 0.863 61 D CB 0.772 41.730 40.800 0.262 0.000 1.143 61 D HN 0.064 nan 8.370 nan 0.000 0.458 62 L N 4.177 125.521 121.223 0.201 0.000 2.255 62 L HA 0.463 4.800 4.340 -0.005 0.000 0.289 62 L C -0.438 176.529 176.870 0.162 0.000 1.046 62 L CA -0.776 54.105 54.840 0.069 0.000 0.816 62 L CB -0.281 41.842 42.059 0.108 0.000 1.197 62 L HN 0.300 nan 8.230 nan 0.000 0.427 63 F N 2.190 122.127 119.950 -0.021 0.000 2.668 63 F HA 0.733 5.258 4.527 -0.004 0.000 0.309 63 F C -1.283 174.496 175.800 -0.036 0.000 1.117 63 F CA -1.259 56.748 58.000 0.012 0.000 0.951 63 F CB 1.202 40.212 39.000 0.018 0.000 1.323 63 F HN 0.054 nan 8.300 nan 0.000 0.451 64 I N 2.449 123.122 120.570 0.173 0.000 2.433 64 I HA 0.567 4.734 4.170 -0.005 0.000 0.292 64 I C -0.685 175.589 176.117 0.261 0.000 1.001 64 I CA -0.751 60.613 61.300 0.107 0.000 1.119 64 I CB 2.128 40.155 38.000 0.045 0.000 1.289 64 I HN 0.739 nan 8.210 nan 0.000 0.438 65 R N 6.781 127.438 120.500 0.261 0.000 2.532 65 R HA 0.687 5.024 4.340 -0.005 0.000 0.297 65 R C -1.677 174.690 176.300 0.111 0.000 0.984 65 R CA -0.551 55.673 56.100 0.207 0.000 0.884 65 R CB 1.656 32.109 30.300 0.256 0.000 1.182 65 R HN 0.612 nan 8.270 nan 0.000 0.442 66 I N 2.975 123.587 120.570 0.070 0.000 2.404 66 I HA 0.351 4.518 4.170 -0.005 0.000 0.293 66 I C -0.532 175.609 176.117 0.040 0.000 0.992 66 I CA -0.623 60.707 61.300 0.051 0.000 1.149 66 I CB 2.460 40.486 38.000 0.043 0.000 1.315 66 I HN 0.554 nan 8.210 nan 0.000 0.446 67 T N 6.186 120.760 114.554 0.033 0.000 3.008 67 T HA 0.315 4.662 4.350 -0.005 0.000 0.328 67 T C -2.660 172.048 174.700 0.013 0.000 1.020 67 T CA -1.281 60.831 62.100 0.020 0.000 1.043 67 T CB 1.302 70.179 68.868 0.014 0.000 1.010 67 T HN 0.209 nan 8.240 nan 0.000 0.466 68 P HA 0.255 nan 4.420 nan 0.000 0.271 68 P C -0.512 176.786 177.300 -0.003 0.000 1.220 68 P CA -0.397 62.711 63.100 0.014 0.000 0.768 68 P CB 0.509 32.225 31.700 0.027 0.000 0.848 69 K N 4.819 125.207 120.400 -0.020 0.000 2.762 69 K HA 0.232 4.549 4.320 -0.005 0.000 0.180 69 K C -2.032 174.556 176.600 -0.020 0.000 1.067 69 K CA -1.511 54.761 56.287 -0.024 0.000 0.973 69 K CB 1.160 33.633 32.500 -0.045 0.000 1.290 69 K HN 0.227 nan 8.250 nan 0.000 0.604 70 P HA -0.246 nan 4.420 nan 0.000 0.216 70 P C 1.502 178.806 177.300 0.006 0.000 1.150 70 P CA 1.494 64.596 63.100 0.003 0.000 0.837 70 P CB 0.352 32.056 31.700 0.006 0.000 0.786 71 E N 0.334 120.538 120.200 0.007 0.000 2.130 71 E HA -0.274 4.073 4.350 -0.005 0.000 0.196 71 E C 1.806 178.419 176.600 0.021 0.000 0.998 71 E CA 1.652 58.060 56.400 0.014 0.000 0.806 71 E CB -1.702 28.006 29.700 0.014 0.000 0.738 71 E HN 0.501 nan 8.360 nan 0.000 0.459 72 Q N -1.114 118.693 119.800 0.012 0.000 2.319 72 Q HA 0.250 4.587 4.340 -0.005 0.000 0.202 72 Q C -0.082 175.930 176.000 0.021 0.000 0.896 72 Q CA 0.238 56.056 55.803 0.024 0.000 0.942 72 Q CB 0.431 29.172 28.738 0.005 0.000 1.083 72 Q HN 0.486 nan 8.270 nan 0.000 0.510 73 K N -0.086 120.318 120.400 0.006 0.000 3.148 73 K HA -0.165 4.152 4.320 -0.005 0.000 0.267 73 K C -1.180 175.389 176.600 -0.052 0.000 0.996 73 K CA 0.120 56.411 56.287 0.006 0.000 0.737 73 K CB -1.720 30.808 32.500 0.047 0.000 1.308 73 K HN 0.025 nan 8.250 nan 0.000 0.470 74 V N 1.106 120.950 119.914 -0.115 0.000 2.680 74 V HA 0.530 4.647 4.120 -0.005 0.000 0.309 74 V C -0.613 175.401 176.094 -0.133 0.000 1.052 74 V CA -0.981 61.172 62.300 -0.246 0.000 0.908 74 V CB 1.846 33.423 31.823 -0.410 0.000 1.001 74 V HN 0.239 nan 8.190 nan 0.000 0.431 75 L N 4.446 125.598 121.223 -0.118 0.000 2.333 75 L HA 0.625 4.962 4.340 -0.005 0.000 0.280 75 L C -0.253 176.590 176.870 -0.046 0.000 1.004 75 L CA 0.211 55.030 54.840 -0.034 0.000 0.820 75 L CB 1.661 43.748 42.059 0.047 0.000 1.247 75 L HN 0.689 nan 8.230 nan 0.000 0.416 76 E N 4.743 124.930 120.200 -0.022 0.000 2.191 76 E HA 0.567 4.914 4.350 -0.005 0.000 0.274 76 E C -1.297 175.317 176.600 0.023 0.000 0.948 76 E CA -0.651 55.744 56.400 -0.007 0.000 0.802 76 E CB 2.237 31.933 29.700 -0.006 0.000 1.137 76 E HN 0.432 nan 8.360 nan 0.000 0.397 77 I N 2.349 122.935 120.570 0.026 0.000 2.468 77 I HA 0.282 4.449 4.170 -0.005 0.000 0.284 77 I C -0.318 175.815 176.117 0.026 0.000 1.038 77 I CA -0.356 60.961 61.300 0.029 0.000 1.083 77 I CB 1.514 39.522 38.000 0.012 0.000 1.223 77 I HN 0.280 nan 8.210 nan 0.000 0.443 78 R N 4.416 124.947 120.500 0.051 0.000 2.474 78 R HA 0.721 5.059 4.340 -0.005 0.000 0.295 78 R C -1.311 174.969 176.300 -0.034 0.000 0.980 78 R CA -0.446 55.681 56.100 0.045 0.000 0.934 78 R CB 1.322 31.709 30.300 0.146 0.000 1.101 78 R HN 0.802 nan 8.270 nan 0.000 0.469 79 D N 0.203 120.502 120.400 -0.168 0.000 2.601 79 D HA 0.185 4.822 4.640 -0.005 0.000 0.230 79 D C -0.820 175.166 176.300 -0.524 0.000 1.106 79 D CA -0.893 52.876 54.000 -0.386 0.000 0.873 79 D CB 2.096 42.724 40.800 -0.286 0.000 1.515 79 D HN 0.367 nan 8.370 nan 0.000 0.468 80 S N -0.091 115.132 115.700 -0.794 0.000 2.526 80 S HA 0.464 4.931 4.470 -0.005 0.000 0.247 80 S C 0.934 175.325 174.600 -0.349 0.000 1.076 80 S CA -0.665 57.198 58.200 -0.562 0.000 1.105 80 S CB -0.149 62.646 63.200 -0.675 0.000 0.793 80 S HN 0.678 nan 8.310 nan 0.000 0.458 81 G N 1.227 109.839 108.800 -0.314 0.000 2.525 81 G HA2 0.375 4.332 3.960 -0.005 0.000 0.276 81 G HA3 0.375 4.332 3.960 -0.005 0.000 0.276 81 G C 0.724 175.531 174.900 -0.155 0.000 1.388 81 G CA -0.596 44.362 45.100 -0.237 0.000 1.050 81 G HN 0.433 nan 8.290 nan 0.000 0.520 82 I N -0.236 120.259 120.570 -0.125 0.000 2.614 82 I HA 0.159 4.326 4.170 -0.005 0.000 0.258 82 I C 1.445 177.514 176.117 -0.080 0.000 1.189 82 I CA 1.454 62.703 61.300 -0.086 0.000 1.462 82 I CB -0.540 37.418 38.000 -0.070 0.000 1.092 82 I HN 0.948 nan 8.210 nan 0.000 0.442 83 G N 1.038 109.780 108.800 -0.098 0.000 2.855 83 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.352 83 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.352 83 G C -0.507 174.339 174.900 -0.091 0.000 1.415 83 G CA -0.217 44.833 45.100 -0.084 0.000 0.871 83 G HN 0.248 nan 8.290 nan 0.000 0.543 84 M N 1.104 120.652 119.600 -0.085 0.000 2.327 84 M HA 0.454 4.932 4.480 -0.005 0.000 0.298 84 M C 0.826 177.084 176.300 -0.071 0.000 1.065 84 M CA -0.355 54.881 55.300 -0.106 0.000 0.916 84 M CB 2.499 34.997 32.600 -0.170 0.000 1.630 84 M HN 1.088 nan 8.290 nan 0.000 0.442 85 T N -1.561 112.945 114.554 -0.079 0.000 2.726 85 T HA 0.206 4.553 4.350 -0.005 0.000 0.294 85 T C 1.058 175.652 174.700 -0.177 0.000 1.013 85 T CA -0.444 61.608 62.100 -0.080 0.000 0.996 85 T CB 1.074 69.896 68.868 -0.077 0.000 1.016 85 T HN 0.828 nan 8.240 nan 0.000 0.529 86 K N 0.259 120.450 120.400 -0.348 0.000 2.044 86 K HA -0.168 4.150 4.320 -0.005 0.000 0.210 86 K C 2.461 178.879 176.600 -0.304 0.000 1.049 86 K CA 1.508 57.457 56.287 -0.564 0.000 0.927 86 K CB -0.940 30.959 32.500 -1.001 0.000 0.713 86 K HN 0.730 nan 8.250 nan 0.000 0.443 87 A N 1.265 123.952 122.820 -0.223 0.000 1.933 87 A HA -0.186 4.131 4.320 -0.005 0.000 0.218 87 A C 1.831 179.322 177.584 -0.155 0.000 1.175 87 A CA 1.696 53.636 52.037 -0.162 0.000 0.628 87 A CB -0.433 18.503 19.000 -0.107 0.000 0.814 87 A HN 0.503 nan 8.150 nan 0.000 0.444 88 E N -0.062 120.046 120.200 -0.153 0.000 2.077 88 E HA -0.154 4.194 4.350 -0.005 0.000 0.193 88 E C 1.951 178.421 176.600 -0.217 0.000 0.989 88 E CA 1.153 57.454 56.400 -0.164 0.000 0.800 88 E CB -0.340 29.269 29.700 -0.152 0.000 0.746 88 E HN 0.626 nan 8.360 nan 0.000 0.452 89 L N 0.654 121.744 121.223 -0.222 0.000 2.012 89 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 89 L C 2.499 179.219 176.870 -0.251 0.000 1.073 89 L CA 1.137 55.811 54.840 -0.277 0.000 0.748 89 L CB -0.425 41.555 42.059 -0.132 0.000 0.891 89 L HN 0.155 nan 8.230 nan 0.000 0.431 90 I N -0.264 120.206 120.570 -0.168 0.000 2.226 90 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 90 I C 2.281 178.340 176.117 -0.096 0.000 1.100 90 I CA 1.175 62.388 61.300 -0.144 0.000 1.374 90 I CB -0.367 37.375 38.000 -0.430 0.000 1.057 90 I HN 0.334 nan 8.210 nan 0.000 0.413 91 N N 0.776 119.400 118.700 -0.127 0.000 2.148 91 N HA -0.102 4.635 4.740 -0.005 0.000 0.186 91 N C 1.560 177.011 175.510 -0.098 0.000 1.031 91 N CA 1.213 54.214 53.050 -0.081 0.000 0.848 91 N CB -0.517 37.922 38.487 -0.080 0.000 1.005 91 N HN 0.305 nan 8.380 nan 0.000 0.427 92 N N 0.586 119.179 118.700 -0.178 0.000 2.409 92 N HA 0.046 4.783 4.740 -0.005 0.000 0.179 92 N C 0.631 175.960 175.510 -0.301 0.000 1.032 92 N CA 0.371 53.290 53.050 -0.218 0.000 0.898 92 N CB 0.174 38.496 38.487 -0.274 0.000 0.971 92 N HN 0.250 nan 8.380 nan 0.000 0.441 93 L N -0.639 120.331 121.223 -0.422 0.000 3.094 93 L HA 0.435 4.772 4.340 -0.005 0.000 0.254 93 L C 0.970 177.732 176.870 -0.179 0.000 1.298 93 L CA -0.266 54.229 54.840 -0.575 0.000 1.050 93 L CB 0.435 41.653 42.059 -1.401 0.000 1.420 93 L HN 0.176 nan 8.230 nan 0.000 0.548 94 G N -0.491 108.349 108.800 0.067 0.000 3.685 94 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.215 94 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.215 94 G C 1.034 176.159 174.900 0.374 0.000 0.987 94 G CA 0.398 45.720 45.100 0.370 0.000 0.884 94 G HN 0.244 nan 8.290 nan 0.000 0.406 95 T N -0.277 114.443 114.554 0.277 0.000 2.985 95 T HA 0.365 4.712 4.350 -0.005 0.000 0.266 95 T C 1.120 175.913 174.700 0.156 0.000 1.076 95 T CA 0.708 62.949 62.100 0.236 0.000 1.135 95 T CB 0.152 69.130 68.868 0.183 0.000 0.890 95 T HN 0.245 nan 8.240 nan 0.000 0.480 96 I N 1.781 122.422 120.570 0.118 0.000 2.525 96 I HA 0.577 4.744 4.170 -0.005 0.000 0.301 96 I C 0.672 176.842 176.117 0.089 0.000 0.992 96 I CA -1.553 59.795 61.300 0.081 0.000 1.162 96 I CB 1.006 39.031 38.000 0.042 0.000 1.332 96 I HN 0.215 nan 8.210 nan 0.000 0.458 97 A N 4.621 127.484 122.820 0.071 0.000 2.524 97 A HA 0.415 4.732 4.320 -0.005 0.000 0.250 97 A C 0.519 178.140 177.584 0.061 0.000 1.078 97 A CA -0.206 51.870 52.037 0.065 0.000 0.761 97 A CB -0.385 18.645 19.000 0.051 0.000 1.012 97 A HN 0.842 nan 8.150 nan 0.000 0.500 98 K N 1.860 122.301 120.400 0.069 0.000 2.172 98 K HA 0.490 4.807 4.320 -0.005 0.000 0.276 98 K C 1.248 177.892 176.600 0.072 0.000 1.013 98 K CA 0.133 56.464 56.287 0.073 0.000 0.913 98 K CB 0.982 33.544 32.500 0.102 0.000 1.055 98 K HN 1.156 nan 8.250 nan 0.000 0.461 99 S N 1.510 117.250 115.700 0.067 0.000 2.387 99 S HA -0.109 4.358 4.470 -0.005 0.000 0.230 99 S C 1.861 176.527 174.600 0.110 0.000 1.035 99 S CA 2.597 60.840 58.200 0.072 0.000 1.014 99 S CB -0.305 62.930 63.200 0.058 0.000 0.836 99 S HN 1.040 nan 8.310 nan 0.000 0.466 100 G N -0.833 108.057 108.800 0.150 0.000 3.088 100 G HA2 0.145 4.102 3.960 -0.005 0.000 0.217 100 G HA3 0.145 4.102 3.960 -0.005 0.000 0.217 100 G C 1.170 176.192 174.900 0.203 0.000 1.159 100 G CA 0.608 45.861 45.100 0.255 0.000 0.760 100 G HN 0.527 nan 8.290 nan 0.000 0.550 101 T N 0.815 115.443 114.554 0.123 0.000 2.635 101 T HA -0.154 4.194 4.350 -0.005 0.000 0.267 101 T C 2.215 176.940 174.700 0.041 0.000 1.040 101 T CA 1.437 63.584 62.100 0.078 0.000 1.156 101 T CB -0.066 68.817 68.868 0.025 0.000 0.863 101 T HN 0.269 nan 8.240 nan 0.000 0.430 102 K N 0.626 121.040 120.400 0.024 0.000 2.062 102 K HA 0.101 4.418 4.320 -0.005 0.000 0.205 102 K C 2.659 179.235 176.600 -0.040 0.000 1.051 102 K CA 0.915 57.194 56.287 -0.013 0.000 0.941 102 K CB -0.293 32.208 32.500 0.002 0.000 0.719 102 K HN 0.284 nan 8.250 nan 0.000 0.440 103 A N 0.799 123.626 122.820 0.012 0.000 1.940 103 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 103 A C 1.953 179.359 177.584 -0.297 0.000 1.176 103 A CA 1.362 53.401 52.037 0.003 0.000 0.631 103 A CB -0.725 18.416 19.000 0.236 0.000 0.814 103 A HN 0.438 nan 8.150 nan 0.000 0.446 104 F N 0.438 120.001 119.950 -0.645 0.000 2.075 104 F HA -0.173 4.351 4.527 -0.005 0.000 0.297 104 F C 2.330 177.820 175.800 -0.517 0.000 1.113 104 F CA 1.980 59.353 58.000 -1.045 0.000 1.218 104 F CB -0.447 38.113 39.000 -0.733 0.000 0.984 104 F HN 0.157 nan 8.300 nan 0.000 0.472 105 M N 0.053 119.360 119.600 -0.489 0.000 2.106 105 M HA -0.266 4.211 4.480 -0.005 0.000 0.259 105 M C 2.039 178.122 176.300 -0.361 0.000 1.068 105 M CA 2.184 57.225 55.300 -0.432 0.000 1.100 105 M CB -0.795 31.678 32.600 -0.212 0.000 1.351 105 M HN 0.229 nan 8.290 nan 0.000 0.404 106 E N 0.429 120.470 120.200 -0.266 0.000 2.077 106 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 106 E C 2.125 178.600 176.600 -0.207 0.000 0.989 106 E CA 1.324 57.614 56.400 -0.183 0.000 0.800 106 E CB -0.197 29.441 29.700 -0.103 0.000 0.746 106 E HN 0.531 nan 8.360 nan 0.000 0.452 107 A N 1.198 123.842 122.820 -0.293 0.000 1.898 107 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 107 A C 2.194 179.605 177.584 -0.288 0.000 1.181 107 A CA 0.873 52.774 52.037 -0.226 0.000 0.620 107 A CB -0.633 18.251 19.000 -0.193 0.000 0.819 107 A HN 0.142 nan 8.150 nan 0.000 0.442 108 L N -0.440 120.462 121.223 -0.535 0.000 2.013 108 L HA -0.221 4.116 4.340 -0.005 0.000 0.212 108 L C 2.860 179.578 176.870 -0.254 0.000 1.073 108 L CA 1.708 56.268 54.840 -0.466 0.000 0.753 108 L CB -0.436 41.215 42.059 -0.680 0.000 0.890 108 L HN 0.359 nan 8.230 nan 0.000 0.432 109 S N -0.628 114.937 115.700 -0.225 0.000 2.400 109 S HA -0.159 4.309 4.470 -0.005 0.000 0.232 109 S C 1.847 176.392 174.600 -0.092 0.000 1.025 109 S CA 1.224 59.342 58.200 -0.136 0.000 0.993 109 S CB -0.151 62.977 63.200 -0.120 0.000 0.808 109 S HN 0.529 nan 8.310 nan 0.000 0.478 110 A N -0.268 122.498 122.820 -0.090 0.000 2.208 110 A HA 0.495 4.812 4.320 -0.005 0.000 0.209 110 A C 1.512 179.078 177.584 -0.031 0.000 1.161 110 A CA 0.899 52.907 52.037 -0.048 0.000 0.782 110 A CB -0.374 18.605 19.000 -0.035 0.000 0.816 110 A HN 0.839 nan 8.150 nan 0.000 0.477 111 G N -2.244 106.529 108.800 -0.045 0.000 2.159 111 G HA2 0.204 4.161 3.960 -0.005 0.000 0.170 111 G HA3 0.204 4.161 3.960 -0.005 0.000 0.170 111 G C 0.362 175.264 174.900 0.004 0.000 1.007 111 G CA 0.013 45.104 45.100 -0.014 0.000 0.672 111 G HN 1.426 nan 8.290 nan 0.000 0.507 112 A N 0.257 123.067 122.820 -0.018 0.000 2.483 112 A HA 0.458 4.775 4.320 -0.005 0.000 0.238 112 A C 0.562 178.174 177.584 0.047 0.000 1.070 112 A CA 0.559 52.617 52.037 0.034 0.000 0.770 112 A CB 0.272 19.302 19.000 0.050 0.000 1.008 112 A HN 0.372 nan 8.150 nan 0.000 0.497 113 D N 1.731 122.198 120.400 0.112 0.000 2.450 113 D HA 0.074 4.711 4.640 -0.005 0.000 0.247 113 D C 1.459 177.821 176.300 0.103 0.000 1.162 113 D CA 0.088 54.172 54.000 0.140 0.000 0.879 113 D CB 0.882 41.786 40.800 0.174 0.000 1.163 113 D HN 0.194 nan 8.370 nan 0.000 0.472 114 V N 3.636 123.490 119.914 -0.099 0.000 2.439 114 V HA -0.292 3.825 4.120 -0.005 0.000 0.253 114 V C 2.536 178.646 176.094 0.026 0.000 1.074 114 V CA 2.047 64.288 62.300 -0.099 0.000 1.076 114 V CB -0.710 30.687 31.823 -0.710 0.000 0.664 114 V HN 0.651 nan 8.190 nan 0.000 0.461 115 S N -0.793 114.928 115.700 0.035 0.000 2.440 115 S HA -0.217 4.250 4.470 -0.005 0.000 0.240 115 S C 1.758 176.402 174.600 0.072 0.000 1.014 115 S CA 1.631 59.867 58.200 0.060 0.000 0.980 115 S CB -0.387 62.875 63.200 0.104 0.000 0.775 115 S HN 0.619 nan 8.310 nan 0.000 0.499 116 M N 0.473 120.177 119.600 0.173 0.000 2.659 116 M HA 0.123 4.600 4.480 -0.005 0.000 0.243 116 M C 1.801 178.198 176.300 0.163 0.000 1.111 116 M CA 0.341 55.778 55.300 0.228 0.000 1.070 116 M CB -0.294 32.559 32.600 0.422 0.000 1.525 116 M HN 0.433 nan 8.290 nan 0.000 0.517 117 I N 0.351 120.837 120.570 -0.139 0.000 2.264 117 I HA -0.234 3.934 4.170 -0.005 0.000 0.248 117 I C 2.133 178.075 176.117 -0.292 0.000 1.111 117 I CA 1.569 62.419 61.300 -0.749 0.000 1.382 117 I CB -0.196 37.333 38.000 -0.785 0.000 1.060 117 I HN 0.306 nan 8.210 nan 0.000 0.418 118 G N -0.307 108.414 108.800 -0.131 0.000 2.418 118 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.217 118 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.217 118 G C 1.466 176.333 174.900 -0.054 0.000 1.158 118 G CA 0.575 45.630 45.100 -0.075 0.000 0.771 118 G HN 0.509 nan 8.290 nan 0.000 0.545 119 Q N -0.866 118.901 119.800 -0.055 0.000 2.437 119 Q HA 0.066 4.403 4.340 -0.005 0.000 0.210 119 Q C 1.413 177.245 176.000 -0.280 0.000 0.972 119 Q CA 0.518 56.226 55.803 -0.158 0.000 0.903 119 Q CB -0.073 28.547 28.738 -0.197 0.000 0.967 119 Q HN 0.615 nan 8.270 nan 0.000 0.486 120 F N -1.038 118.871 119.950 -0.068 0.000 2.695 120 F HA 0.258 4.782 4.527 -0.005 0.000 0.303 120 F C 1.394 177.171 175.800 -0.038 0.000 1.091 120 F CA 0.319 58.300 58.000 -0.032 0.000 1.300 120 F CB 0.897 39.892 39.000 -0.008 0.000 1.071 120 F HN 0.071 nan 8.300 nan 0.000 0.578 121 G N 0.897 109.734 108.800 0.062 0.000 2.160 121 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.251 121 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.251 121 G C 0.545 175.491 174.900 0.076 0.000 1.008 121 G CA 0.549 45.674 45.100 0.042 0.000 0.724 121 G HN 0.621 nan 8.290 nan 0.000 0.514 122 V N -3.047 116.908 119.914 0.068 0.000 3.078 122 V HA 0.675 4.793 4.120 -0.005 0.000 0.344 122 V C 1.935 178.098 176.094 0.115 0.000 1.409 122 V CA 1.015 63.412 62.300 0.162 0.000 1.146 122 V CB 0.080 32.003 31.823 0.168 0.000 1.126 122 V HN 0.846 nan 8.190 nan 0.000 0.513 123 G N 0.754 109.555 108.800 0.000 0.000 2.499 123 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.221 123 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.221 123 G C 1.134 176.017 174.900 -0.030 0.000 1.109 123 G CA 1.306 46.379 45.100 -0.046 0.000 0.749 123 G HN 0.629 nan 8.290 nan 0.000 0.568 124 F N 0.870 120.716 119.950 -0.173 0.000 2.154 124 F HA -0.138 4.387 4.527 -0.005 0.000 0.301 124 F C 2.178 177.769 175.800 -0.349 0.000 1.087 124 F CA 1.209 59.007 58.000 -0.337 0.000 1.274 124 F CB -0.195 38.477 39.000 -0.547 0.000 1.009 124 F HN 0.251 nan 8.300 nan 0.000 0.485 125 Y N 0.285 120.555 120.300 -0.051 0.000 2.616 125 Y HA -0.087 4.460 4.550 -0.004 0.000 0.296 125 Y C 2.673 178.577 175.900 0.007 0.000 1.154 125 Y CA 0.722 58.832 58.100 0.017 0.000 1.325 125 Y CB -0.890 37.676 38.460 0.177 0.000 1.007 125 Y HN 0.188 nan 8.280 nan 0.000 0.542 126 S N 0.462 116.161 115.700 -0.002 0.000 2.507 126 S HA -0.179 4.288 4.470 -0.005 0.000 0.235 126 S C 1.785 176.355 174.600 -0.050 0.000 0.988 126 S CA 1.113 59.317 58.200 0.007 0.000 0.944 126 S CB -1.002 62.189 63.200 -0.015 0.000 0.762 126 S HN 0.598 nan 8.310 nan 0.000 0.526 127 L N -1.995 119.074 121.223 -0.258 0.000 2.265 127 L HA 0.285 4.622 4.340 -0.005 0.000 0.215 127 L C 1.804 178.428 176.870 -0.411 0.000 1.117 127 L CA 1.307 55.919 54.840 -0.380 0.000 0.782 127 L CB -1.325 40.356 42.059 -0.630 0.000 0.914 127 L HN 0.149 nan 8.230 nan 0.000 0.441 128 F N -0.148 119.741 119.950 -0.103 0.000 2.748 128 F HA 0.107 4.631 4.527 -0.004 0.000 0.299 128 F C 1.980 177.748 175.800 -0.052 0.000 1.154 128 F CA 0.294 58.260 58.000 -0.057 0.000 1.446 128 F CB -0.395 38.602 39.000 -0.006 0.000 1.112 128 F HN 0.053 nan 8.300 nan 0.000 0.584 129 L N -0.292 120.971 121.223 0.067 0.000 2.081 129 L HA -0.209 4.128 4.340 -0.005 0.000 0.212 129 L C 2.171 179.007 176.870 -0.057 0.000 1.080 129 L CA 1.424 56.285 54.840 0.034 0.000 0.754 129 L CB -0.695 41.401 42.059 0.062 0.000 0.893 129 L HN 0.240 nan 8.230 nan 0.000 0.433 130 V N -5.182 114.586 119.914 -0.244 0.000 3.604 130 V HA 0.526 4.643 4.120 -0.005 0.000 0.277 130 V C 0.626 176.599 176.094 -0.202 0.000 1.399 130 V CA 0.066 62.175 62.300 -0.317 0.000 1.034 130 V CB 0.076 31.410 31.823 -0.816 0.000 0.824 130 V HN 0.134 nan 8.190 nan 0.000 0.439 131 A N 0.030 122.753 122.820 -0.161 0.000 2.365 131 A HA 0.702 5.019 4.320 -0.005 0.000 0.318 131 A C 0.025 177.676 177.584 0.111 0.000 1.091 131 A CA -0.200 51.801 52.037 -0.061 0.000 0.763 131 A CB 1.370 20.273 19.000 -0.162 0.000 1.248 131 A HN 0.166 nan 8.150 nan 0.000 0.442 132 D N 0.200 120.694 120.400 0.158 0.000 2.367 132 D HA 0.092 4.729 4.640 -0.005 0.000 0.207 132 D C 0.483 176.934 176.300 0.252 0.000 1.034 132 D CA 0.756 54.881 54.000 0.209 0.000 0.861 132 D CB 0.506 41.380 40.800 0.124 0.000 0.943 132 D HN 0.586 nan 8.370 nan 0.000 0.515 133 R N 0.245 120.885 120.500 0.233 0.000 2.629 133 R HA 0.459 4.796 4.340 -0.005 0.000 0.266 133 R C -2.284 174.185 176.300 0.282 0.000 1.051 133 R CA -0.594 55.622 56.100 0.193 0.000 0.895 133 R CB 2.282 32.541 30.300 -0.068 0.000 1.246 133 R HN -0.123 nan 8.270 nan 0.000 0.459 134 V N 3.067 123.146 119.914 0.275 0.000 2.932 134 V HA 0.456 4.573 4.120 -0.005 0.000 0.307 134 V C -1.676 174.660 176.094 0.403 0.000 1.147 134 V CA -0.458 62.044 62.300 0.335 0.000 0.951 134 V CB 2.471 34.383 31.823 0.148 0.000 1.031 134 V HN 0.906 nan 8.190 nan 0.000 0.426 135 Q N 3.882 123.952 119.800 0.450 0.000 2.312 135 Q HA 0.685 5.022 4.340 -0.005 0.000 0.263 135 Q C -1.322 174.917 176.000 0.398 0.000 0.995 135 Q CA -0.738 55.320 55.803 0.425 0.000 0.853 135 Q CB 2.701 31.665 28.738 0.377 0.000 1.300 135 Q HN 0.643 nan 8.270 nan 0.000 0.448 136 V N 4.523 124.727 119.914 0.482 0.000 2.328 136 V HA 0.386 4.503 4.120 -0.005 0.000 0.278 136 V C -0.379 175.851 176.094 0.228 0.000 1.021 136 V CA -0.405 62.062 62.300 0.278 0.000 0.838 136 V CB 0.815 32.712 31.823 0.122 0.000 0.999 136 V HN 0.642 nan 8.190 nan 0.000 0.447 137 I N 4.262 124.926 120.570 0.156 0.000 2.339 137 I HA 0.554 4.721 4.170 -0.005 0.000 0.290 137 I C 0.162 176.331 176.117 0.087 0.000 0.994 137 I CA 0.210 61.592 61.300 0.137 0.000 1.191 137 I CB 1.740 39.809 38.000 0.116 0.000 1.343 137 I HN 0.593 nan 8.210 nan 0.000 0.458 138 S N 5.233 120.991 115.700 0.095 0.000 2.540 138 S HA 0.633 5.100 4.470 -0.005 0.000 0.275 138 S C -1.115 173.528 174.600 0.073 0.000 1.123 138 S CA -0.690 57.541 58.200 0.051 0.000 0.907 138 S CB 1.400 64.603 63.200 0.006 0.000 1.081 138 S HN 0.510 nan 8.310 nan 0.000 0.476 139 K N 2.216 122.638 120.400 0.037 0.000 2.604 139 K HA 0.523 4.840 4.320 -0.005 0.000 0.247 139 K C -0.811 175.796 176.600 0.013 0.000 0.956 139 K CA -0.271 56.041 56.287 0.042 0.000 0.896 139 K CB 1.535 34.056 32.500 0.034 0.000 1.131 139 K HN 0.470 nan 8.250 nan 0.000 0.440 140 S N 3.117 118.829 115.700 0.020 0.000 2.585 140 S HA 0.263 4.730 4.470 -0.005 0.000 0.277 140 S C 0.655 175.261 174.600 0.011 0.000 1.241 140 S CA -0.537 57.662 58.200 -0.001 0.000 1.041 140 S CB 0.667 63.861 63.200 -0.010 0.000 0.987 140 S HN 0.650 nan 8.310 nan 0.000 0.512 141 N N 2.684 121.385 118.700 0.001 0.000 2.348 141 N HA -0.084 4.653 4.740 -0.005 0.000 0.185 141 N C 0.377 175.895 175.510 0.014 0.000 1.019 141 N CA 1.070 54.125 53.050 0.007 0.000 0.880 141 N CB -0.201 38.287 38.487 0.001 0.000 0.965 141 N HN 0.626 nan 8.380 nan 0.000 0.437 142 D N -0.326 120.081 120.400 0.011 0.000 2.339 142 D HA 0.069 4.707 4.640 -0.005 0.000 0.217 142 D C -0.091 176.227 176.300 0.030 0.000 1.050 142 D CA 0.435 54.444 54.000 0.014 0.000 0.856 142 D CB 0.467 41.268 40.800 0.001 0.000 0.922 142 D HN 0.161 nan 8.370 nan 0.000 0.518 143 D N -0.443 119.988 120.400 0.051 0.000 2.677 143 D HA 0.125 4.762 4.640 -0.005 0.000 0.298 143 D C -0.408 175.969 176.300 0.128 0.000 1.250 143 D CA -0.476 53.583 54.000 0.100 0.000 0.888 143 D CB 1.636 42.497 40.800 0.102 0.000 1.397 143 D HN -0.319 nan 8.370 nan 0.000 0.461 144 E N 0.249 120.565 120.200 0.195 0.000 2.397 144 E HA 0.075 4.422 4.350 -0.005 0.000 0.254 144 E C -0.158 176.528 176.600 0.142 0.000 1.231 144 E CA -0.198 56.272 56.400 0.117 0.000 0.954 144 E CB 0.491 30.217 29.700 0.044 0.000 1.024 144 E HN 0.309 nan 8.360 nan 0.000 0.481 145 Q N 0.691 120.497 119.800 0.009 0.000 2.304 145 Q HA 0.137 4.474 4.340 -0.005 0.000 0.260 145 Q C -1.460 174.491 176.000 -0.082 0.000 0.965 145 Q CA 0.258 56.077 55.803 0.027 0.000 0.898 145 Q CB 0.315 29.051 28.738 -0.003 0.000 1.196 145 Q HN 0.318 nan 8.270 nan 0.000 0.402 146 Y N 2.429 122.765 120.300 0.060 0.000 2.570 146 Y HA 0.532 5.079 4.550 -0.005 0.000 0.345 146 Y C -0.478 175.492 175.900 0.118 0.000 1.014 146 Y CA -0.911 57.242 58.100 0.089 0.000 1.063 146 Y CB 1.614 40.130 38.460 0.093 0.000 1.272 146 Y HN 0.465 nan 8.280 nan 0.000 0.477 147 I N 1.323 122.080 120.570 0.310 0.000 2.389 147 I HA 0.212 4.379 4.170 -0.005 0.000 0.288 147 I C -1.276 175.068 176.117 0.379 0.000 0.999 147 I CA -0.544 60.930 61.300 0.289 0.000 1.129 147 I CB 1.296 39.422 38.000 0.209 0.000 1.288 147 I HN 0.569 nan 8.210 nan 0.000 0.444 148 W N 7.413 128.817 121.300 0.174 0.000 2.469 148 W HA 0.568 5.225 4.660 -0.005 0.000 0.320 148 W C -0.575 176.074 176.519 0.218 0.000 1.086 148 W CA -0.243 57.218 57.345 0.193 0.000 1.211 148 W CB 1.143 30.647 29.460 0.074 0.000 1.298 148 W HN 0.489 nan 8.180 nan 0.000 0.525 149 E N 4.293 124.401 120.200 -0.154 0.000 2.314 149 E HA 0.493 4.840 4.350 -0.005 0.000 0.272 149 E C -1.732 174.611 176.600 -0.428 0.000 0.884 149 E CA -0.700 55.604 56.400 -0.161 0.000 0.753 149 E CB 2.121 31.827 29.700 0.009 0.000 1.213 149 E HN 0.294 nan 8.360 nan 0.000 0.432 150 S N 2.194 117.750 115.700 -0.239 0.000 2.540 150 S HA 0.343 4.810 4.470 -0.005 0.000 0.275 150 S C -0.935 173.785 174.600 0.199 0.000 1.123 150 S CA -0.731 57.469 58.200 -0.000 0.000 0.907 150 S CB 0.814 64.099 63.200 0.140 0.000 1.081 150 S HN 0.623 nan 8.310 nan 0.000 0.476 151 N N 2.531 121.328 118.700 0.163 0.000 2.328 151 N HA 0.394 5.131 4.740 -0.005 0.000 0.247 151 N C 0.598 176.141 175.510 0.055 0.000 1.165 151 N CA 0.225 53.362 53.050 0.146 0.000 0.873 151 N CB 0.432 38.950 38.487 0.052 0.000 1.125 151 N HN 1.197 nan 8.380 nan 0.000 0.513 152 A N -2.040 120.746 122.820 -0.057 0.000 3.153 152 A HA -0.110 4.207 4.320 -0.005 0.000 0.265 152 A C 1.035 178.472 177.584 -0.245 0.000 1.212 152 A CA 1.075 52.828 52.037 -0.474 0.000 1.018 152 A CB -2.170 16.351 19.000 -0.800 0.000 1.130 152 A HN 0.749 nan 8.150 nan 0.000 0.873 153 G N -1.778 106.996 108.800 -0.043 0.000 2.516 153 G HA2 0.508 4.466 3.960 -0.005 0.000 0.276 153 G HA3 0.508 4.466 3.960 -0.005 0.000 0.276 153 G C 1.168 176.137 174.900 0.115 0.000 1.390 153 G CA 0.073 45.178 45.100 0.009 0.000 1.050 153 G HN 1.399 nan 8.290 nan 0.000 0.519 154 G N -1.060 107.835 108.800 0.158 0.000 2.920 154 G HA2 0.322 4.279 3.960 -0.005 0.000 0.208 154 G HA3 0.322 4.279 3.960 -0.005 0.000 0.208 154 G C 0.729 175.888 174.900 0.432 0.000 1.159 154 G CA 1.142 46.418 45.100 0.292 0.000 0.784 154 G HN 1.016 nan 8.290 nan 0.000 0.535 155 S N -0.353 115.536 115.700 0.314 0.000 2.568 155 S HA 0.800 5.268 4.470 -0.005 0.000 0.293 155 S C -0.709 173.935 174.600 0.073 0.000 1.089 155 S CA -1.087 57.150 58.200 0.062 0.000 0.945 155 S CB 1.984 65.137 63.200 -0.077 0.000 1.077 155 S HN 0.427 nan 8.310 nan 0.000 0.485 156 F N -0.447 119.336 119.950 -0.279 0.000 2.598 156 F HA 0.906 5.431 4.527 -0.004 0.000 0.327 156 F C -0.136 175.542 175.800 -0.203 0.000 1.057 156 F CA -0.772 57.007 58.000 -0.368 0.000 0.957 156 F CB 1.214 39.725 39.000 -0.814 0.000 1.278 156 F HN 0.752 nan 8.300 nan 0.000 0.484 157 T N -0.672 113.856 114.554 -0.044 0.000 2.932 157 T HA 0.800 5.147 4.350 -0.005 0.000 0.289 157 T C -1.231 173.606 174.700 0.228 0.000 1.039 157 T CA -0.789 61.337 62.100 0.045 0.000 1.024 157 T CB 1.650 70.523 68.868 0.008 0.000 1.090 157 T HN 0.702 nan 8.240 nan 0.000 0.496 158 V N 1.915 122.035 119.914 0.342 0.000 2.588 158 V HA 0.681 4.798 4.120 -0.005 0.000 0.304 158 V C -0.338 175.962 176.094 0.344 0.000 1.042 158 V CA -0.653 61.884 62.300 0.394 0.000 0.877 158 V CB 1.998 34.072 31.823 0.418 0.000 0.996 158 V HN 1.207 nan 8.190 nan 0.000 0.425 159 T N 4.924 119.683 114.554 0.342 0.000 2.921 159 T HA 0.468 4.815 4.350 -0.005 0.000 0.297 159 T C -0.609 174.194 174.700 0.173 0.000 1.013 159 T CA -0.503 61.742 62.100 0.241 0.000 0.990 159 T CB 1.746 70.696 68.868 0.136 0.000 1.023 159 T HN 0.496 nan 8.240 nan 0.000 0.447 160 L N 3.214 124.429 121.223 -0.014 0.000 2.578 160 L HA 0.170 4.507 4.340 -0.005 0.000 0.279 160 L C 0.163 176.901 176.870 -0.221 0.000 1.227 160 L CA 0.367 54.934 54.840 -0.454 0.000 0.900 160 L CB 0.157 42.018 42.059 -0.331 0.000 1.144 160 L HN 0.574 nan 8.230 nan 0.000 0.496 161 D N 4.690 124.942 120.400 -0.247 0.000 2.380 161 D HA 0.137 4.775 4.640 -0.005 0.000 0.230 161 D C -0.116 176.142 176.300 -0.069 0.000 1.154 161 D CA 0.059 54.008 54.000 -0.086 0.000 0.859 161 D CB 0.595 41.374 40.800 -0.035 0.000 1.045 161 D HN 0.691 nan 8.370 nan 0.000 0.495 162 E N 2.362 122.540 120.200 -0.036 0.000 2.651 162 E HA 0.076 4.423 4.350 -0.005 0.000 0.208 162 E C 1.048 177.649 176.600 0.000 0.000 0.997 162 E CA 0.009 56.396 56.400 -0.021 0.000 1.020 162 E CB 1.021 30.707 29.700 -0.023 0.000 1.052 162 E HN 0.411 nan 8.360 nan 0.000 0.465 163 V N -3.480 116.442 119.914 0.013 0.000 3.426 163 V HA 0.294 4.412 4.120 -0.005 0.000 0.271 163 V C 0.327 176.442 176.094 0.035 0.000 1.530 163 V CA -0.386 61.930 62.300 0.027 0.000 1.021 163 V CB 0.348 32.194 31.823 0.037 0.000 0.824 163 V HN -0.012 nan 8.190 nan 0.000 0.432 164 N N 2.277 120.999 118.700 0.036 0.000 2.459 164 N HA 0.332 5.069 4.740 -0.005 0.000 0.288 164 N C -0.383 175.147 175.510 0.033 0.000 1.186 164 N CA -0.292 52.784 53.050 0.043 0.000 0.917 164 N CB 1.466 39.988 38.487 0.057 0.000 1.219 164 N HN 0.724 nan 8.380 nan 0.000 0.525 165 E N 0.615 120.836 120.200 0.034 0.000 2.467 165 E HA -0.011 4.336 4.350 -0.005 0.000 0.264 165 E C -0.484 176.135 176.600 0.032 0.000 1.020 165 E CA -0.130 56.288 56.400 0.030 0.000 0.945 165 E CB 0.603 30.322 29.700 0.032 0.000 0.942 165 E HN 0.129 nan 8.360 nan 0.000 0.449 166 R N 2.674 123.191 120.500 0.028 0.000 2.442 166 R HA 0.224 4.561 4.340 -0.005 0.000 0.291 166 R C 0.258 176.581 176.300 0.039 0.000 1.069 166 R CA -0.357 55.760 56.100 0.028 0.000 1.022 166 R CB -0.026 30.288 30.300 0.022 0.000 0.976 166 R HN 0.676 nan 8.270 nan 0.000 0.443 167 I N -0.654 119.940 120.570 0.041 0.000 2.437 167 I HA 0.381 4.548 4.170 -0.005 0.000 0.298 167 I C 1.012 177.155 176.117 0.043 0.000 0.984 167 I CA -0.417 60.914 61.300 0.052 0.000 1.214 167 I CB 1.915 39.946 38.000 0.051 0.000 1.365 167 I HN 0.541 nan 8.210 nan 0.000 0.469 168 G N 5.940 114.772 108.800 0.053 0.000 2.421 168 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.216 168 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.216 168 G C 0.749 175.663 174.900 0.023 0.000 1.171 168 G CA 0.296 45.421 45.100 0.042 0.000 0.775 168 G HN 0.799 nan 8.290 nan 0.000 0.543 169 R N -1.875 118.630 120.500 0.009 0.000 2.644 169 R HA 0.498 4.835 4.340 -0.005 0.000 0.257 169 R C -0.275 175.992 176.300 -0.056 0.000 1.082 169 R CA 0.314 56.403 56.100 -0.019 0.000 0.927 169 R CB 0.677 30.961 30.300 -0.027 0.000 1.258 169 R HN 0.881 nan 8.270 nan 0.000 0.459 170 G N 0.960 109.722 108.800 -0.063 0.000 2.297 170 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.209 170 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.209 170 G C -1.444 173.413 174.900 -0.071 0.000 1.267 170 G CA -0.296 44.742 45.100 -0.104 0.000 1.127 170 G HN 0.633 nan 8.290 nan 0.000 0.498 171 T N 0.284 114.788 114.554 -0.082 0.000 2.933 171 T HA 0.653 5.000 4.350 -0.005 0.000 0.305 171 T C -0.482 174.205 174.700 -0.021 0.000 1.092 171 T CA -0.359 61.712 62.100 -0.047 0.000 1.008 171 T CB 1.642 70.465 68.868 -0.075 0.000 1.102 171 T HN 0.667 nan 8.240 nan 0.000 0.469 172 I N 2.861 123.443 120.570 0.019 0.000 2.389 172 I HA 0.379 4.546 4.170 -0.005 0.000 0.288 172 I C -0.977 175.173 176.117 0.054 0.000 0.999 172 I CA -0.947 60.376 61.300 0.038 0.000 1.129 172 I CB 1.626 39.659 38.000 0.055 0.000 1.288 172 I HN 0.287 nan 8.210 nan 0.000 0.444 173 L N 7.648 128.897 121.223 0.044 0.000 2.260 173 L HA 0.395 4.732 4.340 -0.005 0.000 0.289 173 L C 0.007 176.904 176.870 0.045 0.000 1.057 173 L CA 0.001 54.878 54.840 0.062 0.000 0.811 173 L CB 0.598 42.681 42.059 0.040 0.000 1.184 173 L HN 0.530 nan 8.230 nan 0.000 0.429 174 R N 6.006 126.549 120.500 0.072 0.000 2.275 174 R HA 0.516 4.853 4.340 -0.005 0.000 0.326 174 R C -1.610 174.679 176.300 -0.019 0.000 0.973 174 R CA -0.546 55.554 56.100 -0.001 0.000 0.854 174 R CB 0.511 30.830 30.300 0.032 0.000 1.156 174 R HN 0.668 nan 8.270 nan 0.000 0.487 175 L N 5.333 126.486 121.223 -0.117 0.000 2.275 175 L HA 0.433 4.770 4.340 -0.005 0.000 0.288 175 L C -0.733 176.023 176.870 -0.190 0.000 1.046 175 L CA -0.722 54.070 54.840 -0.080 0.000 0.805 175 L CB 1.102 43.096 42.059 -0.109 0.000 1.193 175 L HN 0.542 nan 8.230 nan 0.000 0.426 176 F N 3.960 123.900 119.950 -0.018 0.000 2.334 176 F HA 0.363 4.888 4.527 -0.003 0.000 0.365 176 F C 0.391 176.183 175.800 -0.015 0.000 1.124 176 F CA -0.396 57.606 58.000 0.003 0.000 1.166 176 F CB 0.461 39.477 39.000 0.028 0.000 1.355 176 F HN 0.246 nan 8.300 nan 0.000 0.532 177 L N 3.432 124.693 121.223 0.064 0.000 2.439 177 L HA 0.194 4.531 4.340 -0.005 0.000 0.269 177 L C 0.604 177.510 176.870 0.060 0.000 1.179 177 L CA -0.549 54.303 54.840 0.019 0.000 0.828 177 L CB 0.572 42.636 42.059 0.009 0.000 1.106 177 L HN 0.486 nan 8.230 nan 0.000 0.467 178 K N 1.223 121.647 120.400 0.039 0.000 2.414 178 K HA -0.035 4.282 4.320 -0.005 0.000 0.272 178 K C 0.466 177.095 176.600 0.049 0.000 0.993 178 K CA -0.405 55.913 56.287 0.052 0.000 0.964 178 K CB 0.518 33.044 32.500 0.043 0.000 0.925 178 K HN 0.442 nan 8.250 nan 0.000 0.487 179 D N 1.643 122.072 120.400 0.048 0.000 2.311 179 D HA -0.162 4.475 4.640 -0.005 0.000 0.212 179 D C 0.862 177.181 176.300 0.032 0.000 0.972 179 D CA 1.264 55.288 54.000 0.039 0.000 0.887 179 D CB 0.067 40.888 40.800 0.035 0.000 0.915 179 D HN 0.603 nan 8.370 nan 0.000 0.497 180 D N -1.030 119.391 120.400 0.035 0.000 2.398 180 D HA -0.046 4.592 4.640 -0.005 0.000 0.210 180 D C 0.606 176.928 176.300 0.037 0.000 1.094 180 D CA 0.036 54.054 54.000 0.030 0.000 0.839 180 D CB 0.238 41.057 40.800 0.032 0.000 0.963 180 D HN 0.069 nan 8.370 nan 0.000 0.506 181 Q N 0.685 120.518 119.800 0.055 0.000 2.165 181 Q HA 0.273 4.610 4.340 -0.005 0.000 0.245 181 Q C 1.761 177.820 176.000 0.098 0.000 0.841 181 Q CA -0.161 55.706 55.803 0.106 0.000 1.078 181 Q CB 1.213 30.043 28.738 0.153 0.000 1.169 181 Q HN 0.358 nan 8.270 nan 0.000 0.475 182 L N 0.886 122.128 121.223 0.031 0.000 2.465 182 L HA -0.136 4.201 4.340 -0.005 0.000 0.224 182 L C 2.332 179.187 176.870 -0.024 0.000 1.145 182 L CA 0.943 55.796 54.840 0.021 0.000 0.834 182 L CB -0.295 41.772 42.059 0.013 0.000 0.944 182 L HN 0.372 nan 8.230 nan 0.000 0.451 183 E N 0.423 120.551 120.200 -0.119 0.000 2.219 183 E HA -0.280 4.067 4.350 -0.005 0.000 0.198 183 E C 1.493 177.950 176.600 -0.239 0.000 0.998 183 E CA 1.574 57.838 56.400 -0.227 0.000 0.818 183 E CB -0.488 28.988 29.700 -0.373 0.000 0.741 183 E HN 0.551 nan 8.360 nan 0.000 0.477 184 Y N 0.783 121.120 120.300 0.062 0.000 2.632 184 Y HA 0.086 4.633 4.550 -0.005 0.000 0.301 184 Y C 1.881 177.827 175.900 0.076 0.000 1.172 184 Y CA 0.259 58.423 58.100 0.107 0.000 1.328 184 Y CB 0.082 38.659 38.460 0.195 0.000 1.016 184 Y HN 0.027 nan 8.280 nan 0.000 0.529 185 L N -0.392 120.902 121.223 0.119 0.000 2.554 185 L HA 0.013 4.350 4.340 -0.005 0.000 0.226 185 L C 0.279 177.177 176.870 0.047 0.000 1.137 185 L CA 0.390 55.274 54.840 0.073 0.000 0.863 185 L CB -0.024 42.059 42.059 0.039 0.000 0.985 185 L HN 0.043 nan 8.230 nan 0.000 0.451 186 E N 0.296 120.515 120.200 0.033 0.000 2.200 186 E HA -0.013 4.334 4.350 -0.005 0.000 0.283 186 E C 0.907 177.522 176.600 0.024 0.000 1.015 186 E CA -0.085 56.323 56.400 0.013 0.000 0.819 186 E CB 1.252 30.942 29.700 -0.017 0.000 1.081 186 E HN 0.061 nan 8.360 nan 0.000 0.397 187 E N 4.181 124.392 120.200 0.018 0.000 2.097 187 E HA -0.339 4.008 4.350 -0.005 0.000 0.196 187 E C 1.447 178.058 176.600 0.018 0.000 1.000 187 E CA 1.519 57.930 56.400 0.020 0.000 0.804 187 E CB 0.202 29.909 29.700 0.011 0.000 0.740 187 E HN 0.403 nan 8.360 nan 0.000 0.454 188 K N 0.131 120.536 120.400 0.008 0.000 2.025 188 K HA -0.199 4.118 4.320 -0.005 0.000 0.207 188 K C 2.418 179.025 176.600 0.011 0.000 1.049 188 K CA 1.269 57.559 56.287 0.004 0.000 0.933 188 K CB -0.092 32.406 32.500 -0.004 0.000 0.714 188 K HN -0.087 nan 8.250 nan 0.000 0.438 189 R N 1.347 121.850 120.500 0.006 0.000 2.094 189 R HA -0.103 4.234 4.340 -0.005 0.000 0.239 189 R C 2.002 178.350 176.300 0.079 0.000 1.137 189 R CA 1.791 57.899 56.100 0.014 0.000 0.943 189 R CB -0.740 29.526 30.300 -0.056 0.000 0.850 189 R HN 0.292 nan 8.270 nan 0.000 0.433 190 I N 0.651 121.278 120.570 0.095 0.000 2.118 190 I HA -0.362 3.805 4.170 -0.005 0.000 0.241 190 I C 2.367 178.521 176.117 0.062 0.000 1.070 190 I CA 1.759 63.125 61.300 0.110 0.000 1.327 190 I CB -0.363 37.694 38.000 0.095 0.000 1.034 190 I HN 0.201 nan 8.210 nan 0.000 0.405 191 K N 0.367 120.789 120.400 0.038 0.000 2.032 191 K HA -0.280 4.037 4.320 -0.005 0.000 0.209 191 K C 2.120 178.727 176.600 0.012 0.000 1.048 191 K CA 1.922 58.219 56.287 0.018 0.000 0.927 191 K CB -0.337 32.168 32.500 0.008 0.000 0.712 191 K HN 0.398 nan 8.250 nan 0.000 0.441 192 E N 0.816 121.027 120.200 0.018 0.000 2.070 192 E HA -0.201 4.146 4.350 -0.005 0.000 0.197 192 E C 1.952 178.567 176.600 0.024 0.000 1.004 192 E CA 1.556 57.964 56.400 0.014 0.000 0.805 192 E CB 0.102 29.814 29.700 0.020 0.000 0.744 192 E HN 0.043 nan 8.360 nan 0.000 0.451 193 V N 1.608 121.562 119.914 0.068 0.000 2.358 193 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 193 V C 2.485 178.613 176.094 0.056 0.000 1.047 193 V CA 1.185 63.545 62.300 0.099 0.000 1.035 193 V CB -0.412 31.493 31.823 0.137 0.000 0.658 193 V HN 0.369 nan 8.190 nan 0.000 0.452 194 I N 0.906 121.488 120.570 0.020 0.000 2.226 194 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 194 I C 2.864 178.968 176.117 -0.022 0.000 1.100 194 I CA 2.345 63.644 61.300 -0.002 0.000 1.374 194 I CB -1.495 36.501 38.000 -0.007 0.000 1.057 194 I HN 0.436 nan 8.210 nan 0.000 0.413 195 K N 0.807 121.184 120.400 -0.038 0.000 2.097 195 K HA -0.157 4.161 4.320 -0.005 0.000 0.205 195 K C 2.282 178.817 176.600 -0.108 0.000 1.050 195 K CA 1.426 57.670 56.287 -0.071 0.000 0.938 195 K CB -0.928 31.534 32.500 -0.063 0.000 0.718 195 K HN 0.321 nan 8.250 nan 0.000 0.442 196 R N -0.737 119.682 120.500 -0.134 0.000 2.073 196 R HA -0.123 4.214 4.340 -0.005 0.000 0.234 196 R C 1.700 177.777 176.300 -0.371 0.000 1.134 196 R CA 1.964 57.892 56.100 -0.287 0.000 0.952 196 R CB -0.097 29.974 30.300 -0.382 0.000 0.850 196 R HN 0.705 nan 8.270 nan 0.000 0.433 197 H N -2.162 116.896 119.070 -0.020 0.000 2.827 197 H HA 0.300 4.854 4.556 -0.004 0.000 0.269 197 H C 0.093 175.413 175.328 -0.013 0.000 1.031 197 H CA 0.150 56.192 56.048 -0.011 0.000 1.202 197 H CB 1.215 30.966 29.762 -0.019 0.000 1.511 197 H HN 0.060 nan 8.280 nan 0.000 0.517 198 S N 0.862 116.595 115.700 0.055 0.000 2.558 198 S HA 0.049 4.516 4.470 -0.005 0.000 0.238 198 S C 1.377 175.952 174.600 -0.041 0.000 1.183 198 S CA -0.310 57.906 58.200 0.027 0.000 1.185 198 S CB 1.191 64.402 63.200 0.017 0.000 1.003 198 S HN 0.420 nan 8.310 nan 0.000 0.478 199 E N 1.129 121.261 120.200 -0.113 0.000 2.152 199 E HA -0.036 4.311 4.350 -0.005 0.000 0.192 199 E C -0.609 175.688 176.600 -0.505 0.000 0.983 199 E CA 0.990 57.179 56.400 -0.352 0.000 0.818 199 E CB 0.160 29.531 29.700 -0.548 0.000 0.758 199 E HN 0.518 nan 8.360 nan 0.000 0.467 200 F N 1.317 121.266 119.950 -0.002 0.000 2.319 200 F HA 0.325 4.851 4.527 -0.002 0.000 0.356 200 F C -0.858 174.937 175.800 -0.008 0.000 1.100 200 F CA -0.782 57.212 58.000 -0.011 0.000 1.220 200 F CB 1.406 40.399 39.000 -0.011 0.000 1.506 200 F HN -0.246 nan 8.300 nan 0.000 0.512 201 V N 1.585 121.544 119.914 0.076 0.000 2.588 201 V HA 0.493 4.610 4.120 -0.005 0.000 0.304 201 V C 0.594 176.681 176.094 -0.012 0.000 1.042 201 V CA -0.638 61.702 62.300 0.067 0.000 0.877 201 V CB 1.804 33.676 31.823 0.082 0.000 0.996 201 V HN 0.639 nan 8.190 nan 0.000 0.425 202 A N 3.771 126.503 122.820 -0.147 0.000 2.251 202 A HA 0.277 4.594 4.320 -0.005 0.000 0.209 202 A C 0.287 177.540 177.584 -0.552 0.000 1.187 202 A CA 0.656 52.466 52.037 -0.378 0.000 0.823 202 A CB -0.160 18.517 19.000 -0.538 0.000 0.846 202 A HN 0.710 nan 8.150 nan 0.000 0.486 203 Y N -0.080 120.236 120.300 0.027 0.000 2.487 203 Y HA 0.483 5.030 4.550 -0.006 0.000 0.337 203 Y C -2.149 173.776 175.900 0.041 0.000 1.076 203 Y CA -2.963 55.157 58.100 0.033 0.000 1.115 203 Y CB 0.842 39.313 38.460 0.020 0.000 1.235 203 Y HN 0.004 nan 8.280 nan 0.000 0.468 204 P HA 0.141 nan 4.420 nan 0.000 0.268 204 P C -0.716 176.679 177.300 0.157 0.000 1.204 204 P CA 0.300 63.486 63.100 0.143 0.000 0.768 204 P CB 0.756 32.536 31.700 0.133 0.000 0.842 205 I N 3.127 123.757 120.570 0.101 0.000 2.307 205 I HA 0.200 4.367 4.170 -0.005 0.000 0.289 205 I C 0.632 176.789 176.117 0.067 0.000 1.021 205 I CA -0.394 60.959 61.300 0.089 0.000 1.224 205 I CB 0.636 38.670 38.000 0.057 0.000 1.376 205 I HN 0.191 nan 8.210 nan 0.000 0.470 206 Q N 5.509 125.358 119.800 0.080 0.000 2.256 206 Q HA 0.590 4.927 4.340 -0.005 0.000 0.257 206 Q C -1.099 174.921 176.000 0.033 0.000 0.936 206 Q CA -0.875 54.951 55.803 0.039 0.000 0.903 206 Q CB 2.837 31.581 28.738 0.009 0.000 1.263 206 Q HN 0.413 nan 8.270 nan 0.000 0.440 207 L N 2.626 123.858 121.223 0.016 0.000 2.333 207 L HA 0.466 4.803 4.340 -0.005 0.000 0.280 207 L C -1.364 175.508 176.870 0.003 0.000 1.004 207 L CA -0.678 54.172 54.840 0.016 0.000 0.820 207 L CB 1.932 44.001 42.059 0.016 0.000 1.247 207 L HN 0.421 nan 8.230 nan 0.000 0.416 208 V N 5.949 125.866 119.914 0.004 0.000 2.370 208 V HA 0.617 4.734 4.120 -0.005 0.000 0.279 208 V C -0.299 175.796 176.094 0.001 0.000 1.029 208 V CA -0.502 61.796 62.300 -0.005 0.000 0.870 208 V CB 1.489 33.308 31.823 -0.006 0.000 0.984 208 V HN 0.563 nan 8.190 nan 0.000 0.451 209 V N 3.482 123.394 119.914 -0.003 0.000 2.789 209 V HA 0.538 4.655 4.120 -0.005 0.000 0.311 209 V C -0.027 176.065 176.094 -0.003 0.000 1.073 209 V CA -0.545 61.755 62.300 -0.000 0.000 0.921 209 V CB 2.604 34.428 31.823 0.001 0.000 1.009 209 V HN 0.861 nan 8.190 nan 0.000 0.426 210 T N 3.365 117.918 114.554 -0.001 0.000 2.794 210 T HA 0.762 5.109 4.350 -0.005 0.000 0.280 210 T C -0.019 174.680 174.700 -0.002 0.000 0.987 210 T CA -0.543 61.556 62.100 -0.002 0.000 0.993 210 T CB 1.308 70.175 68.868 -0.001 0.000 0.939 210 T HN 0.980 nan 8.240 nan 0.000 0.449 211 K N 2.000 122.399 120.400 -0.003 0.000 2.427 211 K HA 0.576 4.893 4.320 -0.005 0.000 0.252 211 K C -0.454 176.145 176.600 -0.002 0.000 0.931 211 K CA -0.982 55.304 56.287 -0.003 0.000 0.793 211 K CB 1.269 33.767 32.500 -0.003 0.000 1.211 211 K HN 0.836 nan 8.250 nan 0.000 0.426 212 E N 1.152 121.351 120.200 -0.002 0.000 2.414 212 E HA 0.249 4.596 4.350 -0.005 0.000 0.263 212 E C -0.585 176.014 176.600 -0.002 0.000 1.000 212 E CA -0.258 56.141 56.400 -0.002 0.000 0.914 212 E CB 0.814 30.514 29.700 -0.001 0.000 0.948 212 E HN 0.379 nan 8.360 nan 0.000 0.444 213 V N 3.592 123.504 119.914 -0.002 0.000 2.461 213 V HA 0.337 4.455 4.120 -0.005 0.000 0.275 213 V C 0.732 176.825 176.094 -0.002 0.000 1.047 213 V CA 0.510 62.808 62.300 -0.002 0.000 0.955 213 V CB 0.618 32.440 31.823 -0.003 0.000 0.988 213 V HN 0.835 nan 8.190 nan 0.000 0.471 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440